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diff --git a/assets/css/styles.7703becf.css b/assets/css/styles.a7ee7b18.css
similarity index 59%
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(pointer:fine){.thin-scrollbar{scrollbar-width:thin}.thin-scrollbar::-webkit-scrollbar{height:var(--ifm-scrollbar-size);width:var(--ifm-scrollbar-size)}.thin-scrollbar::-webkit-scrollbar-track{background:var(--ifm-scrollbar-track-background-color);border-radius:10px}.thin-scrollbar::-webkit-scrollbar-thumb{background:var(--ifm-scrollbar-thumb-background-color);border-radius:10px}.thin-scrollbar::-webkit-scrollbar-thumb:hover{background:var(--ifm-scrollbar-thumb-hover-background-color)}}@media (prefers-reduced-motion:reduce){:root{--ifm-transition-fast:0ms;--ifm-transition-slow:0ms}}@media print{.announcementBar_mb4j,.footer,.menu,.navbar,.pagination-nav,.table-of-contents,.tocMobile_ITEo{display:none}.tabs{page-break-inside:avoid}.codeBlockLines_e6Vv{white-space:pre-wrap}}
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var(--ifm-color-emphasis-100);color:var(--ifm-color-black);display:flex;height:var(--docusaurus-announcement-bar-height)}#__docusaurus-base-url-issue-banner-container,.docSidebarContainer_YfHR,.hideAction_vcyE>svg,.navbarSearchContainer_Bca1:empty,.sidebarLogo_isFc,.themedComponent_mlkZ,[data-theme=dark] .lightToggleIcon_pyhR,[data-theme=light] .darkToggleIcon_wfgR,html[data-announcement-bar-initially-dismissed=true] .announcementBar_mb4j{display:none}.announcementBarPlaceholder_vyr4{flex:0 0 10px}.announcementBarClose_gvF7{align-self:stretch;flex:0 0 30px}.toggle_vylO{height:2rem;width:2rem}.toggleButton_gllP{align-items:center;border-radius:50%;display:flex;height:100%;justify-content:center;transition:background var(--ifm-transition-fast);width:100%}.toggleButton_gllP:hover{background:var(--ifm-color-emphasis-200)}.toggleButtonDisabled_aARS{cursor:not-allowed}.darkNavbarColorModeToggle_X3D1:hover{background:var(--ifm-color-gray-800)}[data-theme=dark] 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.dropdownMenu_qbY6{background:var(--search-local-modal-background,var(--ifm-background-color));box-shadow:var(--search-local-modal-shadow,inset 1px 1px 0 0 #2c2e40,0 3px 8px 0 #000309)}.searchBar_RVTs .dropdownMenu_qbY6 .suggestion_fB_2{align-items:center;background:var(--search-local-hit-background,#fff);border-radius:4px;box-shadow:var(--search-local-hit-shadow,0 1px 3px 0 #d4d9e1);color:var(--search-local-hit-color,#444950);cursor:pointer;display:flex;flex-direction:row;height:var(--search-local-hit-height,56px);padding:0 var(--search-local-spacing,12px);width:100%}.hitTree_kk6K,.noResults_l6Q3{align-items:center;display:flex}html[data-theme=dark] .dropdownMenu_qbY6 .suggestion_fB_2{background:var(--search-local-hit-background,var(--ifm-color-emphasis-100));box-shadow:var(--search-local-hit-shadow,none);color:var(--search-local-hit-color,var(--ifm-font-color-base))}.searchBar_RVTs .dropdownMenu_qbY6 .suggestion_fB_2:not(:last-child){margin-bottom:4px}.searchBar_RVTs .dropdownMenu_qbY6 .suggestion_fB_2.cursor_eG29{background-color:var(--search-local-highlight-color,var(--ifm-color-primary))}.hitFooter_E9YW a,.hitIcon_a7Zy,.hitPath_ieM4,.hitTree_kk6K,.noResultsIcon_EBY5{color:var(--search-local-muted-color,#969faf)}html[data-theme=dark] .hitIcon_a7Zy,html[data-theme=dark] .hitPath_ieM4,html[data-theme=dark] .hitTree_kk6K,html[data-theme=dark] .noResultsIcon_EBY5{color:var(--search-local-muted-color,var(--ifm-color-secondary-darkest))}.hitTree_kk6K>svg{height:var(--search-local-hit-height,56px);opacity:.5;width:24px}.hitIcon_a7Zy,.hitTree_kk6K>svg{stroke-width:var(--search-local-icon-stroke-width,1.4)}.hitAction_NqkB,.hitIcon_a7Zy{height:20px;width:20px}.hitWrapper_sAK8{display:flex;flex:1 1 auto;flex-direction:column;font-weight:500;justify-content:center;margin:0 8px;overflow-x:hidden;width:80%}.hitWrapper_sAK8 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svg{display:inline-block;height:1.6em;width:1.6em;fill:var(--ifm-alert-foreground-color)}.breadcrumbHomeIcon_YNFT{height:1.1rem;position:relative;top:1px;vertical-align:top;width:1.1rem}.breadcrumbsContainer_Z_bl{--ifm-breadcrumb-size-multiplier:0.8;margin-bottom:.8rem}.title_kItE{--ifm-h1-font-size:3rem;margin-bottom:calc(var(--ifm-leading)*1.25)}.searchContextInput_mXoe,.searchQueryInput_CFBF{background:var(--ifm-background-color);border:var(--ifm-global-border-width) solid var(--ifm-color-content-secondary);border-radius:var(--ifm-global-radius);color:var(--ifm-font-color-base);font-size:var(--ifm-font-size-base);margin-bottom:1rem;padding:.5rem;width:100%}.searchResultItem_U687{border-bottom:1px solid #dfe3e8;padding:1rem 0}.searchResultItemPath_uIbk{color:var(--ifm-color-content-secondary);font-size:.8rem;margin:.5rem 0 0}.searchResultItemSummary_oZHr{font-style:italic;margin:.5rem 0 0}@media screen and (min-width:600px){.container{--ifm-spacing-horizontal:1.5rem}}@media (min-width:997px){.collapseSidebarButton_PEFL,.expandButton_TmdG{background-color:var(--docusaurus-collapse-button-bg)}.lastUpdated_JAkA{text-align:right}.tocMobile_ITEo{display:none}:root{--docusaurus-announcement-bar-height:30px}.announcementBarClose_gvF7,.announcementBarPlaceholder_vyr4{flex-basis:50px}.collapseSidebarButton_PEFL{border:1px solid var(--ifm-toc-border-color);border-radius:0;bottom:0;display:block!important;height:40px;position:-webkit-sticky;position:sticky}.collapseSidebarButtonIcon_kv0_{margin-top:4px;transform:rotate(180deg)}.expandButtonIcon_i1dp,[dir=rtl] .collapseSidebarButtonIcon_kv0_{transform:rotate(0)}.collapseSidebarButton_PEFL:focus,.collapseSidebarButton_PEFL:hover,.expandButton_TmdG:focus,.expandButton_TmdG:hover{background-color:var(--docusaurus-collapse-button-bg-hover)}.menuHtmlItem_M9Kj{padding:var(--ifm-menu-link-padding-vertical) var(--ifm-menu-link-padding-horizontal)}.menu_SIkG{flex-grow:1;padding:.5rem}@supports 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@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[3285],{2750:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>m,contentTitle:()=>d,default:()=>u,frontMatter:()=>o,metadata:()=>h,toc:()=>p});var a=s(4848),i=s(8453),t=s(1432);const c="&control\n calculation='scf'\n pseudo_dir = '../pseudos/',\n outdir='./tmp/'\n prefix='fe'\n/\n\n&system\n ibrav = 3,\n celldm(1) = 5.39,\n nat= 1,\n ntyp= 1,\n noncolin=.true.,\n lspinorb=.true.,\n starting_magnetization(1)=0.3,\n ecutwfc = 70,\n ecutrho = 850.0,\n occupations='smearing',\n smearing='marzari-vanderbilt',\n degauss=0.02\n/\n\n&electrons\n diagonalization='david'\n conv_thr = 1.0e-8\n mixing_beta = 0.7\n/\n\nATOMIC_SPECIES\nFe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS alat\nFe 0.0 0.0 0.0\n\nK_POINTS AUTOMATIC\n14 14 14 1 1 1\n",r="&control\n calculation='bands'\n pseudo_dir = '../pseudos/',\n outdir='./tmp/'\n prefix='fe'\n/\n\n&system\n ibrav = 3,\n celldm(1) = 5.39,\n nat= 1,\n ntyp= 1,\n noncolin=.true.,\n lspinorb=.true.,\n starting_magnetization(1)=0.3,\n ecutwfc = 70,\n ecutrho = 850.0,\n occupations='smearing',\n smearing='marzari-vanderbilt',\n degauss=0.02\n/\n&electrons\n diagonalization='david'\n conv_thr = 1.0e-8\n mixing_beta = 0.7\n/\n\nATOMIC_SPECIES\nFe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS alat\nFe 0.0 0.0 0.0\n\nK_POINTS tpiba_b\n6\n0.000 0.000 0.000 40 !gamma\n0.000 1.000 0.000 40 !H\n0.500 0.500 0.000 30 !N\n0.000 0.000 0.000 30 !gamma\n0.500 0.500 0.500 30 !P\n0.000 1.000 0.000 1 !H\n",l="&BANDS\n outdir='./tmp/',\n prefix='fe',\n filband='fe_bands_soc.dat',\n/\n",o={title:"Spin-Orbit Coupling",keywords:["Spin orbit coupling","SOC","SOC calculation","SOC calculation in DFT","SOC calculation using Quantum Espresso","Non collinear spin calculation","Bandstructure calculation for GaAs"]},d=void 0,h={id:"hands-on/soc",title:"Spin-Orbit Coupling",description:"In order to consider spin orbit coupling effect in our electronic structure",source:"@site/docs/hands-on/soc.mdx",sourceDirName:"hands-on",slug:"/hands-on/soc",permalink:"/espresso/hands-on/soc",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/soc.mdx",tags:[],version:"current",frontMatter:{title:"Spin-Orbit Coupling",keywords:["Spin orbit coupling","SOC","SOC calculation","SOC calculation in DFT","SOC calculation using Quantum Espresso","Non collinear spin calculation","Bandstructure calculation for GaAs"]},sidebar:"docs",previous:{title:"DFT+U calculation",permalink:"/espresso/hands-on/dft-u"},next:{title:"Bi2Se3 (TI)",permalink:"/espresso/hands-on/Bi2Se3"}},m={},p=[{value:"Non collinear spin",id:"non-collinear-spin",level:2},{value:"Strategy for convergence",id:"strategy-for-convergence",level:2},{value:"Bandstructure of Fe with SOC",id:"bandstructure-of-fe-with-soc",level:2},{value:"SOC calculation for GaAs",id:"soc-calculation-for-gaas",level:2}];function x(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",ul:"ul",...(0,i.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsxs)(e.p,{children:["In order to consider spin orbit coupling effect in our electronic structure\ncalculation in quantum espresso, we need to use a full relativistic pseudo\npotential. Following settings are needed in the ",(0,a.jsx)(e.code,{children:"&SYSTEM"})," card:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n noncolin = .true.\n lspinorb = .true.\n ...\n/\n"})}),"\n",(0,a.jsx)(e.h2,{id:"non-collinear-spin",children:"Non collinear spin"}),"\n",(0,a.jsxs)(e.p,{children:["In simple spin polarized calculation (",(0,a.jsx)(e.code,{children:"nspin=2"}),"), the spin quantum number (up or\ndown) is considered in the calculation. In non-collinear case, the spin has more\ndegrees of freedom, and can be oriented in any direction. Non-collinear\nmagnetism is quite common in nature, where the spins are not parallel\n(ferromagnetic) or anti-parallel (antiferromagnetic), rather they orient in\nspirals, helicoids, canted or disordered. Non-collinear magnetism can occur\nbecause of geometric frustration of magnetic interaction. It can also occur due\nto the magnetocrystalline anisotropy which is the result of interaction between\nthe spin and lattice interaction. This relativistic effect comes via spin-orbit\ncoupling."]}),"\n",(0,a.jsx)(e.p,{children:"We can constrain the magnetic moment:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n constrained_magnetization = 'atomic direction'\n ...\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Starting magnetization can be specified by ",(0,a.jsx)(e.code,{children:"angle1"})," (angle with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"z"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"z"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.04398em"},children:"z"})]})})]})," axis) and\n",(0,a.jsx)(e.code,{children:"angle2"})," (angle of projection in ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsxs)(e.mrow,{children:[(0,a.jsx)(e.mi,{children:"x"}),(0,a.jsx)(e.mi,{children:"y"})]}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"xy"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"y"})]})})]}),"-plane and with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"x"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"x"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"})]})})]}),"-axis). Also check the\npenalty function (",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"\u03bb"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\lambda"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"\u03bb"})]})})]}),")."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n angle1(i) = 0.0d0\n angle2(i) = 0.0d0\n lambda = 0.5\n ...\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:[(0,a.jsx)(e.code,{children:"i"})," is the index of the atom in ",(0,a.jsx)(e.code,{children:"ATOMIC_SPECIES"})," card."]}),"\n",(0,a.jsx)(e.h2,{id:"strategy-for-convergence",children:"Strategy for convergence"}),"\n",(0,a.jsxs)(e.p,{children:["Spin-orbit coupling calculations are often hard to converge. Use a smaller\n",(0,a.jsx)(e.code,{children:"mixing_beta"})," for such calculations. First perform a collinear calculation with\nnon-relativistic pseudopotential, and then start from the obtained charge\ndensity to perform non-colinear spin orbit calculation."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&ELECTRONS\n ...\n mixing_beta = 1.0000000000d-01\n startingpot = 'file'\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:["When starting with non-collinear calculation from an existing charge density\nfile from a collinear lsda calculation, we need to set ",(0,a.jsx)(e.code,{children:"lforcet=.true."}),". It\nassumes previous density points in z direction, and rotates in the direction\nspecified by ",(0,a.jsx)(e.code,{children:"angle1"})," (initial magnetization angle with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"z"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"z"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.04398em"},children:"z"})]})})]}),"-axis in degrees),\nand ",(0,a.jsx)(e.code,{children:"angle2"})," (angle in degrees for projections in ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsxs)(e.mrow,{children:[(0,a.jsx)(e.mi,{children:"x"}),(0,a.jsx)(e.mi,{children:"y"})]}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"xy"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"y"})]})})]}),"-plane and with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"x"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"x"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"})]})})]}),"-axis)."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n...\n angle1(i) = 0.0\n angle2(i) = 0.0\n lforcet = .true.\n/\n"})}),"\n",(0,a.jsx)(e.p,{children:"Also, make sure that energy and charge density cutoffs are sufficient. Certain\npseudo potentials might have issues, try with pseudo potentials from a different\nlibrary. In case of metallic systems, remember to apply smearing."}),"\n",(0,a.jsx)(e.admonition,{title:"Common Errors",type:"danger",children:(0,a.jsxs)(e.ul,{children:["\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:[(0,a.jsx)(e.strong,{children:"S matrix not positive definite:"})," This error might appear due to numerical\ninstability from overlapping atoms. Check atomic positions carefully. In one my\ncalculations, this error was resolved after setting higher ",(0,a.jsx)(e.code,{children:"ecutrho"}),"."]}),"\n"]}),"\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:["Simplified LDA+U not implemented with ",(0,a.jsx)(e.code,{children:"noncol"})," magnetism, use\n",(0,a.jsx)(e.code,{children:"lda_plus_u_kind=1"}),"."]}),"\n"]}),"\n"]})}),"\n",(0,a.jsx)(e.h2,{id:"bandstructure-of-fe-with-soc",children:"Bandstructure of Fe with SOC"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pw.scf.fe_soc.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsx)(e.p,{children:"Run the scf calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.scf.fe_soc.in > pw.scf.fe_soc.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Prepare the input file for ",(0,a.jsx)(e.code,{children:"nscf"})," ",(0,a.jsx)(e.code,{children:"bands"})," calculation:"]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pw.bands.fe_soc.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsxs)(e.p,{children:["Run the ",(0,a.jsx)(e.code,{children:"bands"})," calculation:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.bands.fe_soc.in > pw.bands.fe_soc.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"Finally post process the bandstructure data:"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pp.bands.fe_soc.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsxs)(e.p,{children:["In this case ",(0,a.jsx)(e.code,{children:"spin_component"})," has been removed and we add ",(0,a.jsx)(e.code,{children:"lsigma(3)=.true."}),"\nthat instructs the program to compute the expectation value for the ",(0,a.jsx)(e.code,{children:"z"}),"\ncomponent of the spin operator for each eigenfunction and save all values in\nthe file ",(0,a.jsx)(e.code,{children:"fe.noncolin.data.3"}),". All values in this case are either +1/2 or -1/2."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 bands.x -i pp.bands.fe_soc.in > pp.bands.fe_soc.out\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(2623).A}),(0,a.jsx)("img",{src:s(4774).A,alt:"fe-soc-bands"})]}),"\n",(0,a.jsx)(e.h2,{id:"soc-calculation-for-gaas",children:"SOC calculation for GaAs"}),"\n",(0,a.jsxs)(e.p,{children:["Please check the respective ",(0,a.jsx)(e.a,{href:"https://github.com/pranabdas/espresso/tree/master/src/GaAs",children:"input files"}),"."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.scf.GaAs_soc.in > pw.scf.GaAs_soc.out\nmpirun -np 8 pw.x -i pw.bands.GaAs_soc.in > pw.bands.GaAs_soc.out\nmpirun -np 8 bands.x -i pp.bands.GaAs_soc.in > pp.bands.GaAs_soc.out\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(5466).A}),(0,a.jsx)("img",{src:s(1841).A,alt:"GaAs-soc-bands"})]})]})}function u(n={}){const{wrapper:e}={...(0,i.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(x,{...n})}):x(n)}},1841:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-soc-bands-518e9ab7f6ba3c38e10d21c1fe40ce9b.png"},5466:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-soc-bands-e9b5feae2abd0018c3cc7a90c6e32a87.webp"},4774:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/fe-soc-bands-de6c4f09552c8c90ba653e2309a8751a.png"},2623:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/fe-soc-bands-78fdcffe376232aeb31d423fb4864d81.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[3285],{6679:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>m,contentTitle:()=>d,default:()=>u,frontMatter:()=>o,metadata:()=>h,toc:()=>p});var a=s(4848),i=s(8453),t=s(1432);const c="&control\n calculation='scf'\n pseudo_dir = '../pseudos/',\n outdir='./tmp/'\n prefix='fe'\n/\n\n&system\n ibrav = 3,\n celldm(1) = 5.39,\n nat= 1,\n ntyp= 1,\n noncolin=.true.,\n lspinorb=.true.,\n starting_magnetization(1)=0.3,\n ecutwfc = 70,\n ecutrho = 850.0,\n occupations='smearing',\n smearing='marzari-vanderbilt',\n degauss=0.02\n/\n\n&electrons\n diagonalization='david'\n conv_thr = 1.0e-8\n mixing_beta = 0.7\n/\n\nATOMIC_SPECIES\nFe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS alat\nFe 0.0 0.0 0.0\n\nK_POINTS AUTOMATIC\n14 14 14 1 1 1\n",r="&control\n calculation='bands'\n pseudo_dir = '../pseudos/',\n outdir='./tmp/'\n prefix='fe'\n/\n\n&system\n ibrav = 3,\n celldm(1) = 5.39,\n nat= 1,\n ntyp= 1,\n noncolin=.true.,\n lspinorb=.true.,\n starting_magnetization(1)=0.3,\n ecutwfc = 70,\n ecutrho = 850.0,\n occupations='smearing',\n smearing='marzari-vanderbilt',\n degauss=0.02\n/\n&electrons\n diagonalization='david'\n conv_thr = 1.0e-8\n mixing_beta = 0.7\n/\n\nATOMIC_SPECIES\nFe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS alat\nFe 0.0 0.0 0.0\n\nK_POINTS tpiba_b\n6\n0.000 0.000 0.000 40 !gamma\n0.000 1.000 0.000 40 !H\n0.500 0.500 0.000 30 !N\n0.000 0.000 0.000 30 !gamma\n0.500 0.500 0.500 30 !P\n0.000 1.000 0.000 1 !H\n",l="&BANDS\n outdir='./tmp/',\n prefix='fe',\n filband='fe_bands_soc.dat',\n/\n",o={title:"Spin-Orbit Coupling",keywords:["Spin orbit coupling","SOC","SOC calculation","SOC calculation in DFT","SOC calculation using Quantum Espresso","Non collinear spin calculation","Bandstructure calculation for GaAs"]},d=void 0,h={id:"hands-on/soc",title:"Spin-Orbit Coupling",description:"In order to consider spin orbit coupling effect in our electronic structure",source:"@site/docs/hands-on/soc.mdx",sourceDirName:"hands-on",slug:"/hands-on/soc",permalink:"/espresso/hands-on/soc",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/soc.mdx",tags:[],version:"current",frontMatter:{title:"Spin-Orbit Coupling",keywords:["Spin orbit coupling","SOC","SOC calculation","SOC calculation in DFT","SOC calculation using Quantum Espresso","Non collinear spin calculation","Bandstructure calculation for GaAs"]},sidebar:"docs",previous:{title:"DFT+U calculation",permalink:"/espresso/hands-on/dft-u"},next:{title:"Bi2Se3 (TI)",permalink:"/espresso/hands-on/Bi2Se3"}},m={},p=[{value:"Non collinear spin",id:"non-collinear-spin",level:2},{value:"Strategy for convergence",id:"strategy-for-convergence",level:2},{value:"Bandstructure of Fe with SOC",id:"bandstructure-of-fe-with-soc",level:2},{value:"SOC calculation for GaAs",id:"soc-calculation-for-gaas",level:2}];function x(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",ul:"ul",...(0,i.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsxs)(e.p,{children:["In order to consider spin orbit coupling effect in our electronic structure\ncalculation in quantum espresso, we need to use a full relativistic pseudo\npotential. Following settings are needed in the ",(0,a.jsx)(e.code,{children:"&SYSTEM"})," card:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n noncolin = .true.\n lspinorb = .true.\n ...\n/\n"})}),"\n",(0,a.jsx)(e.h2,{id:"non-collinear-spin",children:"Non collinear spin"}),"\n",(0,a.jsxs)(e.p,{children:["In simple spin polarized calculation (",(0,a.jsx)(e.code,{children:"nspin=2"}),"), the spin quantum number (up or\ndown) is considered in the calculation. In non-collinear case, the spin has more\ndegrees of freedom, and can be oriented in any direction. Non-collinear\nmagnetism is quite common in nature, where the spins are not parallel\n(ferromagnetic) or anti-parallel (antiferromagnetic), rather they orient in\nspirals, helicoids, canted or disordered. Non-collinear magnetism can occur\nbecause of geometric frustration of magnetic interaction. It can also occur due\nto the magnetocrystalline anisotropy which is the result of interaction between\nthe spin and lattice interaction. This relativistic effect comes via spin-orbit\ncoupling."]}),"\n",(0,a.jsx)(e.p,{children:"We can constrain the magnetic moment:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n constrained_magnetization = 'atomic direction'\n ...\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Starting magnetization can be specified by ",(0,a.jsx)(e.code,{children:"angle1"})," (angle with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"z"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"z"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.04398em"},children:"z"})]})})]})," axis) and\n",(0,a.jsx)(e.code,{children:"angle2"})," (angle of projection in ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsxs)(e.mrow,{children:[(0,a.jsx)(e.mi,{children:"x"}),(0,a.jsx)(e.mi,{children:"y"})]}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"xy"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"y"})]})})]}),"-plane and with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"x"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"x"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"})]})})]}),"-axis). Also check the\npenalty function (",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"\u03bb"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\lambda"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"\u03bb"})]})})]}),")."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n angle1(i) = 0.0d0\n angle2(i) = 0.0d0\n lambda = 0.5\n ...\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:[(0,a.jsx)(e.code,{children:"i"})," is the index of the atom in ",(0,a.jsx)(e.code,{children:"ATOMIC_SPECIES"})," card."]}),"\n",(0,a.jsx)(e.h2,{id:"strategy-for-convergence",children:"Strategy for convergence"}),"\n",(0,a.jsxs)(e.p,{children:["Spin-orbit coupling calculations are often hard to converge. Use a smaller\n",(0,a.jsx)(e.code,{children:"mixing_beta"})," for such calculations. First perform a collinear calculation with\nnon-relativistic pseudopotential, and then start from the obtained charge\ndensity to perform non-colinear spin orbit calculation."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&ELECTRONS\n ...\n mixing_beta = 1.0000000000d-01\n startingpot = 'file'\n/\n"})}),"\n",(0,a.jsxs)(e.p,{children:["When starting with non-collinear calculation from an existing charge density\nfile from a collinear lsda calculation, we need to set ",(0,a.jsx)(e.code,{children:"lforcet=.true."}),". It\nassumes previous density points in z direction, and rotates in the direction\nspecified by ",(0,a.jsx)(e.code,{children:"angle1"})," (initial magnetization angle with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"z"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"z"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.04398em"},children:"z"})]})})]}),"-axis in degrees),\nand ",(0,a.jsx)(e.code,{children:"angle2"})," (angle in degrees for projections in ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsxs)(e.mrow,{children:[(0,a.jsx)(e.mi,{children:"x"}),(0,a.jsx)(e.mi,{children:"y"})]}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"xy"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"}),(0,a.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"y"})]})})]}),"-plane and with ",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{children:"x"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"x"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,a.jsx)(e.span,{className:"mord mathnormal",children:"x"})]})})]}),"-axis)."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n...\n angle1(i) = 0.0\n angle2(i) = 0.0\n lforcet = .true.\n/\n"})}),"\n",(0,a.jsx)(e.p,{children:"Also, make sure that energy and charge density cutoffs are sufficient. Certain\npseudo potentials might have issues, try with pseudo potentials from a different\nlibrary. In case of metallic systems, remember to apply smearing."}),"\n",(0,a.jsx)(e.admonition,{title:"Common Errors",type:"danger",children:(0,a.jsxs)(e.ul,{children:["\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:[(0,a.jsx)(e.strong,{children:"S matrix not positive definite:"})," This error might appear due to numerical\ninstability from overlapping atoms. Check atomic positions carefully. In one my\ncalculations, this error was resolved after setting higher ",(0,a.jsx)(e.code,{children:"ecutrho"}),"."]}),"\n"]}),"\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:["Simplified LDA+U not implemented with ",(0,a.jsx)(e.code,{children:"noncol"})," magnetism, use\n",(0,a.jsx)(e.code,{children:"lda_plus_u_kind=1"}),"."]}),"\n"]}),"\n"]})}),"\n",(0,a.jsx)(e.h2,{id:"bandstructure-of-fe-with-soc",children:"Bandstructure of Fe with SOC"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pw.scf.fe_soc.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsx)(e.p,{children:"Run the scf calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.scf.fe_soc.in > pw.scf.fe_soc.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Prepare the input file for ",(0,a.jsx)(e.code,{children:"nscf"})," ",(0,a.jsx)(e.code,{children:"bands"})," calculation:"]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pw.bands.fe_soc.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsxs)(e.p,{children:["Run the ",(0,a.jsx)(e.code,{children:"bands"})," calculation:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.bands.fe_soc.in > pw.bands.fe_soc.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"Finally post process the bandstructure data:"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/fe/pp.bands.fe_soc.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsxs)(e.p,{children:["In this case ",(0,a.jsx)(e.code,{children:"spin_component"})," has been removed and we add ",(0,a.jsx)(e.code,{children:"lsigma(3)=.true."}),"\nthat instructs the program to compute the expectation value for the ",(0,a.jsx)(e.code,{children:"z"}),"\ncomponent of the spin operator for each eigenfunction and save all values in\nthe file ",(0,a.jsx)(e.code,{children:"fe.noncolin.data.3"}),". All values in this case are either +1/2 or -1/2."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 bands.x -i pp.bands.fe_soc.in > pp.bands.fe_soc.out\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(2623).A}),(0,a.jsx)("img",{src:s(4774).A,alt:"fe-soc-bands"})]}),"\n",(0,a.jsx)(e.h2,{id:"soc-calculation-for-gaas",children:"SOC calculation for GaAs"}),"\n",(0,a.jsxs)(e.p,{children:["Please check the respective ",(0,a.jsx)(e.a,{href:"https://github.com/pranabdas/espresso/tree/master/src/GaAs",children:"input files"}),"."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw.scf.GaAs_soc.in > pw.scf.GaAs_soc.out\nmpirun -np 8 pw.x -i pw.bands.GaAs_soc.in > pw.bands.GaAs_soc.out\nmpirun -np 8 bands.x -i pp.bands.GaAs_soc.in > pp.bands.GaAs_soc.out\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(5466).A}),(0,a.jsx)("img",{src:s(1841).A,alt:"GaAs-soc-bands"})]})]})}function u(n={}){const{wrapper:e}={...(0,i.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(x,{...n})}):x(n)}},1841:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-soc-bands-518e9ab7f6ba3c38e10d21c1fe40ce9b.png"},5466:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-soc-bands-e9b5feae2abd0018c3cc7a90c6e32a87.webp"},4774:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/fe-soc-bands-de6c4f09552c8c90ba653e2309a8751a.png"},2623:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/fe-soc-bands-78fdcffe376232aeb31d423fb4864d81.webp"}}]);
\ No newline at end of file
diff --git a/assets/js/0394bdba.f7646e3a.js b/assets/js/0394bdba.6557bbe8.js
similarity index 99%
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rename to assets/js/0394bdba.6557bbe8.js
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--- a/assets/js/0394bdba.f7646e3a.js
+++ b/assets/js/0394bdba.6557bbe8.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9046],{8699:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>r,contentTitle:()=>i,default:()=>p,frontMatter:()=>o,metadata:()=>l,toc:()=>c});var t=s(4848),a=s(8453);const o={title:"Quantum Espresso installation",sidebar_label:"Installation",keywords:["Quantum Espresso installation","Installing Quantum Espresso","PWTK"]},i=void 0,l={id:"setup/install",title:"Quantum Espresso installation",description:"We can install Quantum Espresso on our personal laptops or desktops to run",source:"@site/docs/setup/install.md",sourceDirName:"setup",slug:"/setup/install",permalink:"/espresso/setup/install",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/install.md",tags:[],version:"current",frontMatter:{title:"Quantum Espresso installation",sidebar_label:"Installation",keywords:["Quantum Espresso installation","Installing Quantum Espresso","PWTK"]},sidebar:"docs",previous:{title:"Setup",permalink:"/espresso/category/setup"},next:{title:"High Performance Computing",permalink:"/espresso/setup/hpc"}},r={},c=[{value:"Installing PWTK",id:"installing-pwtk",level:2}];function d(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsx)(n.p,{children:"We can install Quantum Espresso on our personal laptops or desktops to run\nrelatively less computationally intensive calculations. If we intend to perform\ncomputationally heavy tasks, we would need access to better computing resources\nwith large number of CPU (or GPU) cores, memory, bandwidth, and disc IO."}),"\n",(0,t.jsx)(n.p,{children:"Throughout this tutorial, I will be using a Ubuntu system for smaller\ncalculations while other computationally intensive calculations will be done in\nHPC clusters."}),"\n",(0,t.jsx)(n.p,{children:"Perhaps the easiest way to install Quantum Espresso is from the package manager\nof respective Linux distribution. This should work fine for us and this is\nrecommended option. Following commands are for Ubuntu/Debian. First make sure\nyour system is up-to-date."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt update && sudo apt upgrade\n"})}),"\n",(0,t.jsx)(n.p,{children:"Install Quantum Espresso from apt repository:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n libfftw3-dev \\\n quantum-espresso\n"})}),"\n",(0,t.jsx)(n.admonition,{type:"tip",children:(0,t.jsxs)(n.p,{children:["Pre-built binaries of Quantum ESPRESSO for Ubuntu is included in my GitHub\nrepository ",(0,t.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/releases",children:"releases"})," for easy\ninstallation. Please refer to the release notes for more details on how to\ninstall."]})}),"\n",(0,t.jsx)(n.p,{children:"If you want to compile from the source yourself, here are the installation steps\nfor the Quantum Espresso version 7.2 in a Ubuntu (LTS 22.04) system. I will be\ncompiling for single processor. First install the recommended libraries and\ndependencies:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n autoconf \\\n build-essential \\\n ca-certificates \\\n gfortran \\\n libblas3 \\\n libc6 \\\n libfftw3-dev \\\n libgcc-s1 \\\n liblapack-dev \\\n wget\n"})}),"\n",(0,t.jsx)(n.p,{children:"If you want to compile for parallel processing, you also need to install:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n libopenmpi-dev \\\n libscalapack-openmpi-dev \\\n libelpa17 # use libelpa4 on Ubuntu 20.04\n"})}),"\n",(0,t.jsxs)(n.p,{children:[(0,t.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"Download"})," Quantum Espresso (latest\nversion 7.2 at the time of writing):"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\n"})}),"\n",(0,t.jsx)(n.p,{children:"Un-tar the source files:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"tar -zxvf q-e-qe-7.2.tar.gz\n"})}),"\n",(0,t.jsx)(n.p,{children:"Go to the qe directory and issue configure:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\n./configure\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Here we can provide various configuration options. Read the manual in oder to\nproperly understand. But in most cases we will be just fine with the defaults,\nit should detect the system configuration automatically, in case you don't get\nwhat you want, try the various configuration ",(0,t.jsx)(n.code,{children:"flags"})," with configure."]}),"\n",(0,t.jsx)(n.admonition,{type:"caution",children:(0,t.jsxs)(n.p,{children:["Note that certain programs/utilities bundled with Quantum Espresso might not\nwork correctly in parallel compilation, so we may need serial compilation for\nthose by ",(0,t.jsx)(n.code,{children:"./configure --disable-parallel"})," option in case parallel option is\nautomatically detected."]})}),"\n",(0,t.jsx)(n.p,{children:"Finally, compile the source files and create the binary executables:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"# compile individual packages\nmake pw\n# or compile everything\nmake all\n# we can parallelize e.g., below command uses 4 CPUs\nmake -j4 all\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Now, the binary files or their symbolic links (shortcuts) would be placed in the\n",(0,t.jsx)(n.code,{children:"bin"})," directory. It would be good idea to include the executable path to your\n",(0,t.jsx)(n.code,{children:".bashrc"})," (or ",(0,t.jsx)(n.code,{children:".zshrc"})," or whatever shell you use) file:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"# use the correct path if it differs from mine\necho 'export PATH=\"/root/q-e-qe-7.2/bin:$PATH\"' >> ~/.bashrc\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Finally, you may need to restart your terminal or ",(0,t.jsx)(n.code,{children:"source .bashrc"}),"."]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"source ~/.bashrc\n"})}),"\n",(0,t.jsx)(n.p,{children:"You can compile the documentation by going to particular directory (e.g., PW or\nPP) and execute (you need to have LaTeX installed in your system):"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"make doc\n"})}),"\n",(0,t.jsxs)(n.p,{children:["If you want docs in PDF format, you can use ",(0,t.jsx)(n.code,{children:"latex"})," commands to create them as\nwell:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pdflatex filename.tex\n"})}),"\n",(0,t.jsxs)(n.p,{children:["We are now ready to run Quantum Espresso ",(0,t.jsx)(n.code,{children:"pw.x"})," (or any other program) using\n",(0,t.jsx)(n.code,{children:"mpirun"})," by following command:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x -inp inputfile > outputfile\n# For parallel version\nmpirun -np 12 pw.x -inp inputfile > outputfile\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Where ",(0,t.jsx)(n.code,{children:"-np 12"})," specifies the number of processors. ",(0,t.jsx)(n.code,{children:"-inp"})," stands for input file.\nAlternatively, we can use ",(0,t.jsx)(n.code,{children:"-i"}),", or ",(0,t.jsx)(n.code,{children:"-in"}),", or ",(0,t.jsx)(n.code,{children:"-input"}),", or even standard input\nredirect ",(0,t.jsx)(n.code,{children:"<"}),". But beware some systems may not interpret all the different\noptions, I think safe option is to use ",(0,t.jsx)(n.code,{children:"-i"}),"."]}),"\n",(0,t.jsxs)(n.p,{children:["Once installation is completed, optionally we can run tests if everything went\nOK. Go to the ",(0,t.jsx)(n.code,{children:"test-suite"})," directory and run"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"make run-tests\n"})}),"\n",(0,t.jsxs)(n.p,{children:["If all is well, we will see ",(0,t.jsx)(n.strong,{children:"Passed"})," messages and we are good to go."]}),"\n",(0,t.jsx)(n.admonition,{type:"caution",children:(0,t.jsx)(n.p,{children:"Note that the above installation steps may not be the most optimal way to run\nQuantum Espresso in your computer. There are multiple implementations of same\nlibrary. For example, you can replace openmpi libraries with Intel MKL or MPICH\nimplementations. Please do research yourself or ask help from someone who has\nknowledge about high performance computing."})}),"\n",(0,t.jsx)(n.h2,{id:"installing-pwtk",children:"Installing PWTK"}),"\n",(0,t.jsx)(n.p,{children:"We will install a very hand scripting package PWscf Toolkit (PWTK). First we\nneed to install following dependencies:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install tcl tcllib\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Download the file from - ",(0,t.jsx)(n.a,{href:"http://pwtk.ijs.si/download/pwtk-2.0.tar.gz",children:"http://pwtk.ijs.si/download/pwtk-2.0.tar.gz"})]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:'wget "http://pwtk.ijs.si/download/pwtk-2.0.tar.gz"\n'})}),"\n",(0,t.jsx)(n.p,{children:"Above command will download and save the file to your current directory. Next we\nneed to just un-tar (no need to compile):"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"tar -zxvf pwtk-2.0.tar.gz\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Add the path (modify below as appropriate) to ",(0,t.jsx)(n.code,{children:".bashrc"}),":"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"echo 'export PATH=\"/root/pwtk-2.0:$PATH\"' >> ~/.bashrc\nsource ~/.bashrc\n"})})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,t.jsx)(n,{...e,children:(0,t.jsx)(d,{...e})}):d(e)}},8453:(e,n,s)=>{s.d(n,{R:()=>i,x:()=>l});var t=s(6540);const a={},o=t.createContext(a);function i(e){const n=t.useContext(o);return t.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function l(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(a):e.components||a:i(e.components),t.createElement(o.Provider,{value:n},e.children)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9046],{4980:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>r,contentTitle:()=>i,default:()=>p,frontMatter:()=>o,metadata:()=>l,toc:()=>c});var t=s(4848),a=s(8453);const o={title:"Quantum Espresso installation",sidebar_label:"Installation",keywords:["Quantum Espresso installation","Installing Quantum Espresso","PWTK"]},i=void 0,l={id:"setup/install",title:"Quantum Espresso installation",description:"We can install Quantum Espresso on our personal laptops or desktops to run",source:"@site/docs/setup/install.md",sourceDirName:"setup",slug:"/setup/install",permalink:"/espresso/setup/install",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/install.md",tags:[],version:"current",frontMatter:{title:"Quantum Espresso installation",sidebar_label:"Installation",keywords:["Quantum Espresso installation","Installing Quantum Espresso","PWTK"]},sidebar:"docs",previous:{title:"Setup",permalink:"/espresso/category/setup"},next:{title:"High Performance Computing",permalink:"/espresso/setup/hpc"}},r={},c=[{value:"Installing PWTK",id:"installing-pwtk",level:2}];function d(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsx)(n.p,{children:"We can install Quantum Espresso on our personal laptops or desktops to run\nrelatively less computationally intensive calculations. If we intend to perform\ncomputationally heavy tasks, we would need access to better computing resources\nwith large number of CPU (or GPU) cores, memory, bandwidth, and disc IO."}),"\n",(0,t.jsx)(n.p,{children:"Throughout this tutorial, I will be using a Ubuntu system for smaller\ncalculations while other computationally intensive calculations will be done in\nHPC clusters."}),"\n",(0,t.jsx)(n.p,{children:"Perhaps the easiest way to install Quantum Espresso is from the package manager\nof respective Linux distribution. This should work fine for us and this is\nrecommended option. Following commands are for Ubuntu/Debian. First make sure\nyour system is up-to-date."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt update && sudo apt upgrade\n"})}),"\n",(0,t.jsx)(n.p,{children:"Install Quantum Espresso from apt repository:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n libfftw3-dev \\\n quantum-espresso\n"})}),"\n",(0,t.jsx)(n.admonition,{type:"tip",children:(0,t.jsxs)(n.p,{children:["Pre-built binaries of Quantum ESPRESSO for Ubuntu is included in my GitHub\nrepository ",(0,t.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/releases",children:"releases"})," for easy\ninstallation. Please refer to the release notes for more details on how to\ninstall."]})}),"\n",(0,t.jsx)(n.p,{children:"If you want to compile from the source yourself, here are the installation steps\nfor the Quantum Espresso version 7.2 in a Ubuntu (LTS 22.04) system. I will be\ncompiling for single processor. First install the recommended libraries and\ndependencies:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n autoconf \\\n build-essential \\\n ca-certificates \\\n gfortran \\\n libblas3 \\\n libc6 \\\n libfftw3-dev \\\n libgcc-s1 \\\n liblapack-dev \\\n wget\n"})}),"\n",(0,t.jsx)(n.p,{children:"If you want to compile for parallel processing, you also need to install:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install --no-install-recommends \\\n libopenmpi-dev \\\n libscalapack-openmpi-dev \\\n libelpa17 # use libelpa4 on Ubuntu 20.04\n"})}),"\n",(0,t.jsxs)(n.p,{children:[(0,t.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"Download"})," Quantum Espresso (latest\nversion 7.2 at the time of writing):"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\n"})}),"\n",(0,t.jsx)(n.p,{children:"Un-tar the source files:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"tar -zxvf q-e-qe-7.2.tar.gz\n"})}),"\n",(0,t.jsx)(n.p,{children:"Go to the qe directory and issue configure:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\n./configure\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Here we can provide various configuration options. Read the manual in oder to\nproperly understand. But in most cases we will be just fine with the defaults,\nit should detect the system configuration automatically, in case you don't get\nwhat you want, try the various configuration ",(0,t.jsx)(n.code,{children:"flags"})," with configure."]}),"\n",(0,t.jsx)(n.admonition,{type:"caution",children:(0,t.jsxs)(n.p,{children:["Note that certain programs/utilities bundled with Quantum Espresso might not\nwork correctly in parallel compilation, so we may need serial compilation for\nthose by ",(0,t.jsx)(n.code,{children:"./configure --disable-parallel"})," option in case parallel option is\nautomatically detected."]})}),"\n",(0,t.jsx)(n.p,{children:"Finally, compile the source files and create the binary executables:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"# compile individual packages\nmake pw\n# or compile everything\nmake all\n# we can parallelize e.g., below command uses 4 CPUs\nmake -j4 all\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Now, the binary files or their symbolic links (shortcuts) would be placed in the\n",(0,t.jsx)(n.code,{children:"bin"})," directory. It would be good idea to include the executable path to your\n",(0,t.jsx)(n.code,{children:".bashrc"})," (or ",(0,t.jsx)(n.code,{children:".zshrc"})," or whatever shell you use) file:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"# use the correct path if it differs from mine\necho 'export PATH=\"/root/q-e-qe-7.2/bin:$PATH\"' >> ~/.bashrc\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Finally, you may need to restart your terminal or ",(0,t.jsx)(n.code,{children:"source .bashrc"}),"."]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"source ~/.bashrc\n"})}),"\n",(0,t.jsx)(n.p,{children:"You can compile the documentation by going to particular directory (e.g., PW or\nPP) and execute (you need to have LaTeX installed in your system):"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"make doc\n"})}),"\n",(0,t.jsxs)(n.p,{children:["If you want docs in PDF format, you can use ",(0,t.jsx)(n.code,{children:"latex"})," commands to create them as\nwell:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pdflatex filename.tex\n"})}),"\n",(0,t.jsxs)(n.p,{children:["We are now ready to run Quantum Espresso ",(0,t.jsx)(n.code,{children:"pw.x"})," (or any other program) using\n",(0,t.jsx)(n.code,{children:"mpirun"})," by following command:"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x -inp inputfile > outputfile\n# For parallel version\nmpirun -np 12 pw.x -inp inputfile > outputfile\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Where ",(0,t.jsx)(n.code,{children:"-np 12"})," specifies the number of processors. ",(0,t.jsx)(n.code,{children:"-inp"})," stands for input file.\nAlternatively, we can use ",(0,t.jsx)(n.code,{children:"-i"}),", or ",(0,t.jsx)(n.code,{children:"-in"}),", or ",(0,t.jsx)(n.code,{children:"-input"}),", or even standard input\nredirect ",(0,t.jsx)(n.code,{children:"<"}),". But beware some systems may not interpret all the different\noptions, I think safe option is to use ",(0,t.jsx)(n.code,{children:"-i"}),"."]}),"\n",(0,t.jsxs)(n.p,{children:["Once installation is completed, optionally we can run tests if everything went\nOK. Go to the ",(0,t.jsx)(n.code,{children:"test-suite"})," directory and run"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"make run-tests\n"})}),"\n",(0,t.jsxs)(n.p,{children:["If all is well, we will see ",(0,t.jsx)(n.strong,{children:"Passed"})," messages and we are good to go."]}),"\n",(0,t.jsx)(n.admonition,{type:"caution",children:(0,t.jsx)(n.p,{children:"Note that the above installation steps may not be the most optimal way to run\nQuantum Espresso in your computer. There are multiple implementations of same\nlibrary. For example, you can replace openmpi libraries with Intel MKL or MPICH\nimplementations. Please do research yourself or ask help from someone who has\nknowledge about high performance computing."})}),"\n",(0,t.jsx)(n.h2,{id:"installing-pwtk",children:"Installing PWTK"}),"\n",(0,t.jsx)(n.p,{children:"We will install a very hand scripting package PWscf Toolkit (PWTK). First we\nneed to install following dependencies:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"sudo apt install tcl tcllib\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Download the file from - ",(0,t.jsx)(n.a,{href:"http://pwtk.ijs.si/download/pwtk-2.0.tar.gz",children:"http://pwtk.ijs.si/download/pwtk-2.0.tar.gz"})]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:'wget "http://pwtk.ijs.si/download/pwtk-2.0.tar.gz"\n'})}),"\n",(0,t.jsx)(n.p,{children:"Above command will download and save the file to your current directory. Next we\nneed to just un-tar (no need to compile):"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"tar -zxvf pwtk-2.0.tar.gz\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Add the path (modify below as appropriate) to ",(0,t.jsx)(n.code,{children:".bashrc"}),":"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"echo 'export PATH=\"/root/pwtk-2.0:$PATH\"' >> ~/.bashrc\nsource ~/.bashrc\n"})})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,t.jsx)(n,{...e,children:(0,t.jsx)(d,{...e})}):d(e)}},8453:(e,n,s)=>{s.d(n,{R:()=>i,x:()=>l});var t=s(6540);const a={},o=t.createContext(a);function i(e){const n=t.useContext(o);return t.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function l(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(a):e.components||a:i(e.components),t.createElement(o.Provider,{value:n},e.children)}}}]);
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similarity index 65%
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diff --git a/assets/js/14eb3368.499f4b86.js b/assets/js/14eb3368.499f4b86.js
new file mode 100644
index 00000000..d0cfd168
--- /dev/null
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n={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h3:"h3",li:"li",math:"math",mi:"mi",mn:"mn",mrow:"mrow",msub:"msub",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,a.R)(),...e.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsx)(n.p,{children:"First we perform self consistent field calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"mpirun -np 4 pw.x -i pw.scf.silicon_epsilon.in > pw.scf.silicon_epsilon.out\n"})}),"\n","\n",(0,i.jsx)(t.A,{language:"bash",title:"src/silicon/pw.scf.silicon_epsilon.in",showLineNumbers:!0,children:l}),"\n",(0,i.jsx)(n.p,{children:"Especially, notice following changes:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-fortran",children:" nbnd = 20\n nosym = .true.\n noinv = .true.\n"})}),"\n",(0,i.jsxs)(n.p,{children:["We turn off the automatic reduction of k-points that ",(0,i.jsx)(n.code,{children:"pw.x"})," does by using\ncrystal symmetries (",(0,i.jsx)(n.code,{children:"nosym = .true."})," and ",(0,i.jsx)(n.code,{children:"noinv = .true."}),"). This is because\n",(0,i.jsx)(n.code,{children:"epsilon.x"})," does not recognize crystal symmetries, therefore the entire list of\nk-points in the grid is needed. Secondly, we calculate a larger number of bands\n(20), since we are interested in interband transitions. Also, note that\n",(0,i.jsx)(n.code,{children:"epsilon.x"})," doesn't support the reduction of the k-points grid into the\nirreducible Brillouin zone, so the PW runs must be performed with a uniform\nk-points grid and all k-points weights must be equal to each other, i.e. in the\nk-points card the k-points coordinates must be given manually in ",(0,i.jsx)(n.code,{children:"crystal"})," or\n",(0,i.jsx)(n.code,{children:"alat"})," or ",(0,i.jsx)(n.code,{children:"bohr"}),", but not with the ",(0,i.jsx)(n.code,{children:"automatic"})," option. However, the automatic\nk-points option seems to work. If necessary, we can perform ",(0,i.jsx)(n.code,{children:"nscf"})," calculation\nwith finer k-grid."]}),"\n",(0,i.jsxs)(n.p,{children:["Next step is to prepare the input file for ",(0,i.jsx)(n.code,{children:"epsilon.x"}),":"]}),"\n","\n",(0,i.jsx)(t.A,{language:"bash",title:"src/silicon/epsilon.si.in",showLineNumbers:!0,children:r}),"\n",(0,i.jsxs)(n.p,{children:["The variables ",(0,i.jsx)(n.code,{children:"smeartype"})," and ",(0,i.jsx)(n.code,{children:"intersmear"})," define the numerical approximation\nused to represent the Dirac delta functions in the expression for ",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"2"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_2"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"2"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),"\ngiven above. The variables ",(0,i.jsx)(n.code,{children:"wmin"}),", ",(0,i.jsx)(n.code,{children:"wmax"})," and ",(0,i.jsx)(n.code,{children:"nw"})," define the energy grid for\nthe dielectric function. All the energy variables are in eV."]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"mpirun -np 4 epsilon.x -i epsilon.si.in > epsilon.si.out\n"})}),"\n",(0,i.jsxs)(n.p,{children:["We will see the results are saved in separate ",(0,i.jsx)(n.code,{children:".dat"})," files. We can plot the real\n(",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"1"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_1"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"1"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),") and imaginary (",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"2"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_2"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"2"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),") parts of dielectric constants:"]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-py",children:'import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\nplt.rcParams["figure.dpi"]=150\nplt.rcParams["figure.facecolor"]="white"\n\ndata_r = np.loadtxt(\'../src/silicon/epsr_silicon.dat\')\ndata_i = np.loadtxt(\'../src/silicon/epsi_silicon.dat\')\nenergy_r, epsilon_r = data_r[:, 0], data_r[:, 2]\nenergy_i, epsilon_i = data_i[:, 0], data_i[:, 2]\n\nplt.plot(energy_r, epsilon_r, lw=1, label="$\\\\epsilon_1$")\nplt.plot(energy_i, epsilon_i, lw=1, label="$\\\\epsilon_2$")\nplt.xlim(0, 15)\nplt.xlabel("Energy (eV)")\nplt.ylabel("$\\\\epsilon_1~/~\\\\epsilon_2$")\nplt.legend(frameon=False)\nplt.show()\n'})}),"\n",(0,i.jsxs)("picture",{children:[(0,i.jsx)("source",{type:"image/webp",srcSet:s(1621).A}),(0,i.jsx)("img",{src:s(712).A,alt:"silicon-epsilon"})]}),"\n",(0,i.jsx)(n.admonition,{type:"warning",children:(0,i.jsxs)(n.p,{children:["Ultra-soft pseudopotentials do not work with ",(0,i.jsx)(n.code,{children:"epsilon.x"}),". Also note that the\nabove example is not tested against the k-mesh. We usually need finer k-mesh for\n",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsx)(n.mi,{children:"\u03f5"})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.4306em"}}),(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"})]})})]})," to converge. By default the maximum number of k-points is set to\n40000 in Quantum Espresso, if we need more k-points, we can change\n",(0,i.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/blob/develop/Modules/parameters.f90",children:"Modules/parameters.f90"}),"\nand recompile Quantum Espresso."]})}),"\n",(0,i.jsx)(n.h3,{id:"resources",children:"Resources"}),"\n",(0,i.jsxs)(n.ul,{children:["\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)("a",{target:"_blank",href:s(3402).A,children:"Epsilon.x manual"}),"\n"]}),"\n"]})]})}function x(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,i.jsx)(n,{...e,children:(0,i.jsx)(p,{...e})}):p(e)}},3402:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/files/eps_man-ab3fac19eb366509dd129c37fbf94ac0.pdf"},712:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-epsilon-6e55dab7b29cb772e78678d57ff267f9.png"},1621:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-epsilon-83924adfcef99d6186800decced9800e.webp"}}]);
\ No newline at end of file
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0.83333333 0.66666667 4.629630e-03\n 0.83333333 0.83333333 0.83333333 4.629630e-03\n",r='&inputpp\n outdir = "/tmp/"\n prefix = "silicon"\n calculation = "eps"\n/\n\n&energy_grid\n smeartype = "gauss"\n intersmear = 0.2\n wmin = 0.0\n wmax = 30.0\n nw = 500\n/\n',c={title:"Dielectric constant"},o=void 0,d={id:"hands-on/epsilon",title:"Dielectric constant",description:"First we perform self consistent field calculation:",source:"@site/docs/hands-on/epsilon.mdx",sourceDirName:"hands-on",slug:"/hands-on/epsilon",permalink:"/espresso/hands-on/epsilon",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/epsilon.mdx",tags:[],version:"current",frontMatter:{title:"Dielectric constant"},sidebar:"docs",previous:{title:"Bi2Se3 (TI)",permalink:"/espresso/hands-on/Bi2Se3"},next:{title:"Fermi Surface",permalink:"/espresso/hands-on/fermi-surface"}},h={},m=[{value:"Resources",id:"resources",level:3}];function p(e){const n={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h3:"h3",li:"li",math:"math",mi:"mi",mn:"mn",mrow:"mrow",msub:"msub",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,a.R)(),...e.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsx)(n.p,{children:"First we perform self consistent field calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"mpirun -np 4 pw.x -i pw.scf.silicon_epsilon.in > pw.scf.silicon_epsilon.out\n"})}),"\n","\n",(0,i.jsx)(t.A,{language:"bash",title:"src/silicon/pw.scf.silicon_epsilon.in",showLineNumbers:!0,children:l}),"\n",(0,i.jsx)(n.p,{children:"Especially, notice following changes:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-fortran",children:" nbnd = 20\n nosym = .true.\n noinv = .true.\n"})}),"\n",(0,i.jsxs)(n.p,{children:["We turn off the automatic reduction of k-points that ",(0,i.jsx)(n.code,{children:"pw.x"})," does by using\ncrystal symmetries (",(0,i.jsx)(n.code,{children:"nosym = .true."})," and ",(0,i.jsx)(n.code,{children:"noinv = .true."}),"). This is because\n",(0,i.jsx)(n.code,{children:"epsilon.x"})," does not recognize crystal symmetries, therefore the entire list of\nk-points in the grid is needed. Secondly, we calculate a larger number of bands\n(20), since we are interested in interband transitions. Also, note that\n",(0,i.jsx)(n.code,{children:"epsilon.x"})," doesn't support the reduction of the k-points grid into the\nirreducible Brillouin zone, so the PW runs must be performed with a uniform\nk-points grid and all k-points weights must be equal to each other, i.e. in the\nk-points card the k-points coordinates must be given manually in ",(0,i.jsx)(n.code,{children:"crystal"})," or\n",(0,i.jsx)(n.code,{children:"alat"})," or ",(0,i.jsx)(n.code,{children:"bohr"}),", but not with the ",(0,i.jsx)(n.code,{children:"automatic"})," option. However, the automatic\nk-points option seems to work. If necessary, we can perform ",(0,i.jsx)(n.code,{children:"nscf"})," calculation\nwith finer k-grid."]}),"\n",(0,i.jsxs)(n.p,{children:["Next step is to prepare the input file for ",(0,i.jsx)(n.code,{children:"epsilon.x"}),":"]}),"\n","\n",(0,i.jsx)(t.A,{language:"bash",title:"src/silicon/epsilon.si.in",showLineNumbers:!0,children:r}),"\n",(0,i.jsxs)(n.p,{children:["The variables ",(0,i.jsx)(n.code,{children:"smeartype"})," and ",(0,i.jsx)(n.code,{children:"intersmear"})," define the numerical approximation\nused to represent the Dirac delta functions in the expression for ",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"2"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_2"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"2"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),"\ngiven above. The variables ",(0,i.jsx)(n.code,{children:"wmin"}),", ",(0,i.jsx)(n.code,{children:"wmax"})," and ",(0,i.jsx)(n.code,{children:"nw"})," define the energy grid for\nthe dielectric function. All the energy variables are in eV."]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"mpirun -np 4 epsilon.x -i epsilon.si.in > epsilon.si.out\n"})}),"\n",(0,i.jsxs)(n.p,{children:["We will see the results are saved in separate ",(0,i.jsx)(n.code,{children:".dat"})," files. We can plot the real\n(",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"1"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_1"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"1"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),") and imaginary (",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsxs)(n.msub,{children:[(0,i.jsx)(n.mi,{children:"\u03f5"}),(0,i.jsx)(n.mn,{children:"2"})]})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon_2"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,i.jsxs)(n.span,{className:"mord",children:[(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"}),(0,i.jsx)(n.span,{className:"msupsub",children:(0,i.jsxs)(n.span,{className:"vlist-t vlist-t2",children:[(0,i.jsxs)(n.span,{className:"vlist-r",children:[(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.3011em"},children:(0,i.jsxs)(n.span,{style:{top:"-2.55em",marginLeft:"0em",marginRight:"0.05em"},children:[(0,i.jsx)(n.span,{className:"pstrut",style:{height:"2.7em"}}),(0,i.jsx)(n.span,{className:"sizing reset-size6 size3 mtight",children:(0,i.jsx)(n.span,{className:"mord mtight",children:"2"})})]})}),(0,i.jsx)(n.span,{className:"vlist-s",children:"\u200b"})]}),(0,i.jsx)(n.span,{className:"vlist-r",children:(0,i.jsx)(n.span,{className:"vlist",style:{height:"0.15em"},children:(0,i.jsx)(n.span,{})})})]})})]})]})})]}),") parts of dielectric constants:"]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-py",children:'import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\nplt.rcParams["figure.dpi"]=150\nplt.rcParams["figure.facecolor"]="white"\n\ndata_r = np.loadtxt(\'../src/silicon/epsr_silicon.dat\')\ndata_i = np.loadtxt(\'../src/silicon/epsi_silicon.dat\')\nenergy_r, epsilon_r = data_r[:, 0], data_r[:, 2]\nenergy_i, epsilon_i = data_i[:, 0], data_i[:, 2]\n\nplt.plot(energy_r, epsilon_r, lw=1, label="$\\\\epsilon_1$")\nplt.plot(energy_i, epsilon_i, lw=1, label="$\\\\epsilon_2$")\nplt.xlim(0, 15)\nplt.xlabel("Energy (eV)")\nplt.ylabel("$\\\\epsilon_1~/~\\\\epsilon_2$")\nplt.legend(frameon=False)\nplt.show()\n'})}),"\n",(0,i.jsxs)("picture",{children:[(0,i.jsx)("source",{type:"image/webp",srcSet:s(1621).A}),(0,i.jsx)("img",{src:s(712).A,alt:"silicon-epsilon"})]}),"\n",(0,i.jsx)(n.admonition,{type:"warning",children:(0,i.jsxs)(n.p,{children:["Ultra-soft pseudopotentials do not work with ",(0,i.jsx)(n.code,{children:"epsilon.x"}),". Also note that the\nabove example is not tested against the k-mesh. We usually need finer k-mesh for\n",(0,i.jsxs)(n.span,{className:"katex",children:[(0,i.jsx)(n.span,{className:"katex-mathml",children:(0,i.jsx)(n.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,i.jsxs)(n.semantics,{children:[(0,i.jsx)(n.mrow,{children:(0,i.jsx)(n.mi,{children:"\u03f5"})}),(0,i.jsx)(n.annotation,{encoding:"application/x-tex",children:"\\epsilon"})]})})}),(0,i.jsx)(n.span,{className:"katex-html","aria-hidden":"true",children:(0,i.jsxs)(n.span,{className:"base",children:[(0,i.jsx)(n.span,{className:"strut",style:{height:"0.4306em"}}),(0,i.jsx)(n.span,{className:"mord mathnormal",children:"\u03f5"})]})})]})," to converge. By default the maximum number of k-points is set to\n40000 in Quantum Espresso, if we need more k-points, we can change\n",(0,i.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/blob/develop/Modules/parameters.f90",children:"Modules/parameters.f90"}),"\nand recompile Quantum Espresso."]})}),"\n",(0,i.jsx)(n.h3,{id:"resources",children:"Resources"}),"\n",(0,i.jsxs)(n.ul,{children:["\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)("a",{target:"_blank",href:s(3402).A,children:"Epsilon.x manual"}),"\n"]}),"\n"]})]})}function x(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,i.jsx)(n,{...e,children:(0,i.jsx)(p,{...e})}):p(e)}},3402:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/files/eps_man-ab3fac19eb366509dd129c37fbf94ac0.pdf"},712:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-epsilon-6e55dab7b29cb772e78678d57ff267f9.png"},1621:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-epsilon-83924adfcef99d6186800decced9800e.webp"}}]);
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First, we must perform the self consistent field calculation followed by\nthe non-self consistent field calculation with denser k-points."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < al_scf.in > al_scf.out\npw.x < al_nscf.in > al_nscf.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Then we prepare the input file for ",(0,n.jsx)(e.strong,{children:"projwfc.x"}),":"]}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/al/al_projwfc.in",showLineNumbers:!0,children:m}),"\n",(0,n.jsx)(e.p,{children:"Perform the calculation:"}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"projwfc.x < al_projwfc.in > al_projwfc.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:[(0,n.jsx)(e.strong,{children:"Output data format:"})," the DOS values are written in the file\n",(0,n.jsx)(e.code,{children:"{filpdos}.pdos_atm#N(X)_wfc#M(l)"}),", where ",(0,n.jsx)(e.code,{children:"N"})," is atom number, ",(0,n.jsx)(e.code,{children:"X"})," is atom\nsymbol, ",(0,n.jsx)(e.code,{children:"M"})," is wfc number, and ",(0,n.jsx)(e.code,{children:"l=s,p,d,f"})," one file for each atomic wavefunction\nread from pseudopotential file. 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",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"m"}),(0,n.jsx)(e.mo,{children:"="}),(0,n.jsx)(e.mo,{children:"\xb1"}),(0,n.jsx)(e.mn,{children:"2"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"m=\\pm 2"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,n.jsx)(e.span,{className:"mord 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Let's\ncreate our plots:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-python",metastring:'title="src/notebooks/al-pdos.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\n# load data\ndef data_loader(fname):\n import numpy as np\n\n data = np.loadtxt(fname)\n energy = data[:, 0]\n pdos = data[:, 1] # ldos col, total contribution for a given orbital\n\n return energy, pdos\n\nenergy, pdos_s = data_loader('../src/al/al_pdos.dat.pdos_atm#1(Al)_wfc#1(s)')\n_, pdos_p = data_loader('../src/al/al_pdos.dat.pdos_atm#1(Al)_wfc#2(p)')\n_, pdos_tot = data_loader('../src/al/al_pdos.dat.pdos_tot')\n\n# make plots\nplt.figure(figsize = (8, 4))\nplt.plot(energy, pdos_s, linewidth=0.75, color='#006699', label='s-orbital')\nplt.plot(energy, pdos_p, linewidth=0.75, color='r', label='p-orbital')\nplt.plot(energy, pdos_tot, linewidth=0.75, color='k', label='total')\nplt.yticks([])\nplt.xlabel('Energy (eV)')\nplt.ylabel('DOS')\nplt.axvline(x= 7.9421, linewidth=0.5, color='k', linestyle=(0, (8, 10)))\nplt.xlim(-5, 27)\nplt.ylim(0, )\nplt.fill_between(energy, 0, pdos_s, where=(energy < 7.9421), facecolor='#006699', alpha=0.25)\nplt.fill_between(energy, 0, pdos_p, where=(energy < 7.9421), facecolor='r', alpha=0.25)\nplt.fill_between(energy, 0, pdos_tot, where=(energy < 7.9421), facecolor='k', alpha=0.25)\n# plt.text(6.5, 0.52, 'Fermi energy', fontsize= small, rotation=90)\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,n.jsx)(e.p,{children:"Here is how our projected density of states plot looks like:"}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(1457).A}),(0,n.jsx)("img",{src:a(4607).A,alt:"al-pdos"})]}),"\n",(0,n.jsxs)(e.p,{children:["We can perform sums of specific atom or orbital contributions using\n",(0,n.jsx)(e.strong,{children:"sumpdos.x"})," code if there are multiple ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"s"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"s"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"s"})]})})]})," or ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"p"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"p"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"p"})]})})]})," orbitals:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"sumpdos.x *\\(Al\\)* > atom_Al_tot.dat\nsumpdos.x *\\(Al\\)*\\(s\\) > atom_Al_s.dat\nsumpdos.x *\\(Al\\)*\\(p\\) > atom_Al_p.dat\n"})})]})}function p(s={}){const{wrapper:e}={...(0,l.R)(),...s.components};return e?(0,n.jsx)(e,{...s,children:(0,n.jsx)(x,{...s})}):x(s)}},4607:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/al-pdos-ad0dc41d5956164f364eb6f3c9921cda.png"},1457:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/al-pdos-8f11ae8032a200a37d9f9646f4c0be71.webp"}}]);
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diff --git a/assets/js/279e2484.e8c076b4.js b/assets/js/279e2484.e8c076b4.js
new file mode 100644
index 00000000..693eefdc
--- /dev/null
+++ b/assets/js/279e2484.e8c076b4.js
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9718],{1230:(s,e,a)=>{a.r(e),a.d(e,{assets:()=>h,contentTitle:()=>c,default:()=>p,frontMatter:()=>t,metadata:()=>r,toc:()=>d});var n=a(4848),l=a(8453),i=a(1432);const m="&PROJWFC\n prefix= 'al',\n outdir= '/tmp/',\n filpdos= 'al_pdos.dat'\n/\n",t={title:"Projected Density of States",sidebar_label:"P-DOS"},c=void 0,r={id:"hands-on/pdos",title:"Projected Density of States",description:"Here we continue with our Aluminum example.",source:"@site/docs/hands-on/pdos.mdx",sourceDirName:"hands-on",slug:"/hands-on/pdos",permalink:"/espresso/hands-on/pdos",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/pdos.mdx",tags:[],version:"current",frontMatter:{title:"Projected Density of States",sidebar_label:"P-DOS"},sidebar:"docs",previous:{title:"Al (metal)",permalink:"/espresso/hands-on/aluminum"},next:{title:"k-resolved DOS",permalink:"/espresso/hands-on/kpdos"}},h={},d=[];function x(s){const e={a:"a",annotation:"annotation",code:"code",li:"li",math:"math",mi:"mi",mn:"mn",mo:"mo",mrow:"mrow",msub:"msub",msubsup:"msubsup",msup:"msup",mtext:"mtext",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",ul:"ul",...(0,l.R)(),...s.components};return(0,n.jsxs)(n.Fragment,{children:[(0,n.jsxs)(e.p,{children:["Here we continue with our Aluminum example.\nOften it is needed to know the contribution from each individual atoms and/or\neach of their orbital contributions. 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First, we must perform the self consistent field calculation followed by\nthe non-self consistent field calculation with denser k-points."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < al_scf.in > al_scf.out\npw.x < al_nscf.in > al_nscf.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Then we prepare the input file for ",(0,n.jsx)(e.strong,{children:"projwfc.x"}),":"]}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/al/al_projwfc.in",showLineNumbers:!0,children:m}),"\n",(0,n.jsx)(e.p,{children:"Perform the calculation:"}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"projwfc.x < al_projwfc.in > al_projwfc.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:[(0,n.jsx)(e.strong,{children:"Output data format:"})," the DOS values are written in the file\n",(0,n.jsx)(e.code,{children:"{filpdos}.pdos_atm#N(X)_wfc#M(l)"}),", where ",(0,n.jsx)(e.code,{children:"N"})," is atom number, ",(0,n.jsx)(e.code,{children:"X"})," is atom\nsymbol, ",(0,n.jsx)(e.code,{children:"M"})," is wfc number, and ",(0,n.jsx)(e.code,{children:"l=s,p,d,f"})," one file for each atomic wavefunction\nread from pseudopotential file. 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Let's\ncreate our plots:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-python",metastring:'title="src/notebooks/al-pdos.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\n# load data\ndef data_loader(fname):\n import numpy as np\n\n data = np.loadtxt(fname)\n energy = data[:, 0]\n pdos = data[:, 1] # ldos col, total contribution for a given orbital\n\n return energy, pdos\n\nenergy, pdos_s = data_loader('../src/al/al_pdos.dat.pdos_atm#1(Al)_wfc#1(s)')\n_, pdos_p = data_loader('../src/al/al_pdos.dat.pdos_atm#1(Al)_wfc#2(p)')\n_, pdos_tot = data_loader('../src/al/al_pdos.dat.pdos_tot')\n\n# make plots\nplt.figure(figsize = (8, 4))\nplt.plot(energy, pdos_s, linewidth=0.75, color='#006699', label='s-orbital')\nplt.plot(energy, pdos_p, linewidth=0.75, color='r', label='p-orbital')\nplt.plot(energy, pdos_tot, linewidth=0.75, color='k', label='total')\nplt.yticks([])\nplt.xlabel('Energy (eV)')\nplt.ylabel('DOS')\nplt.axvline(x= 7.9421, linewidth=0.5, color='k', linestyle=(0, (8, 10)))\nplt.xlim(-5, 27)\nplt.ylim(0, )\nplt.fill_between(energy, 0, pdos_s, where=(energy < 7.9421), facecolor='#006699', alpha=0.25)\nplt.fill_between(energy, 0, pdos_p, where=(energy < 7.9421), facecolor='r', alpha=0.25)\nplt.fill_between(energy, 0, pdos_tot, where=(energy < 7.9421), facecolor='k', alpha=0.25)\n# plt.text(6.5, 0.52, 'Fermi energy', fontsize= small, rotation=90)\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,n.jsx)(e.p,{children:"Here is how our projected density of states plot looks like:"}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(1457).A}),(0,n.jsx)("img",{src:a(4607).A,alt:"al-pdos"})]}),"\n",(0,n.jsxs)(e.p,{children:["We can perform sums of specific atom or orbital contributions using\n",(0,n.jsx)(e.strong,{children:"sumpdos.x"})," code if there are multiple ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"s"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"s"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.4306em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"s"})]})})]})," or ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"p"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"p"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"p"})]})})]})," orbitals:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"sumpdos.x *\\(Al\\)* > atom_Al_tot.dat\nsumpdos.x *\\(Al\\)*\\(s\\) > atom_Al_s.dat\nsumpdos.x *\\(Al\\)*\\(p\\) > atom_Al_p.dat\n"})})]})}function p(s={}){const{wrapper:e}={...(0,l.R)(),...s.components};return e?(0,n.jsx)(e,{...s,children:(0,n.jsx)(x,{...s})}):x(s)}},4607:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/al-pdos-ad0dc41d5956164f364eb6f3c9921cda.png"},1457:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/al-pdos-8f11ae8032a200a37d9f9646f4c0be71.webp"}}]);
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diff --git a/assets/js/282d1385.94990242.js b/assets/js/282d1385.fbe64ed3.js
similarity index 98%
rename from assets/js/282d1385.94990242.js
rename to assets/js/282d1385.fbe64ed3.js
index a491c306..8a2372aa 100644
--- a/assets/js/282d1385.94990242.js
+++ b/assets/js/282d1385.fbe64ed3.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[8934],{6147:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>p,contentTitle:()=>c,default:()=>m,frontMatter:()=>l,metadata:()=>h,toc:()=>u});var s=t(4848),o=t(8453),i=t(6540);class r extends i.Component{constructor(e){super(e),this.handleChange=e=>{this.setState({ang:e.target.value})},this.handleCopy=()=>{const e=(parseFloat(this.state.ang)/.529177249).toFixed(10);this.setState({showCopied:!0}),setTimeout((()=>{this.setState({showCopied:!1})}),1500),navigator.clipboard.writeText(e)},this.state={ang:1,showCopied:!1}}render(){const e=(parseFloat(this.state.ang)/.529177249).toFixed(10);return(0,s.jsx)(s.Fragment,{children:(0,s.jsxs)("p",{children:[(0,s.jsx)("input",{className:"appInput",type:"number",step:"0.01",value:this.state.ang,onChange:this.handleChange}),"\xa0\u212b\xa0= ",(0,s.jsx)("span",{className:"appOutput",children:e}),"\xa0Bohr.\u2002",(0,s.jsx)("button",{className:"appBtn",onClick:this.handleCopy,children:this.state.showCopied?"Copied":"Copy"})]})})}}const a=r,l={title:"Density Functional Theory using Quantum Espresso",sidebar_label:"Welcome",slug:"/",keywords:["DFT","first principles calculation","Angstrom to Bohr converter"]},c=void 0,h={id:"welcome",title:"Density Functional Theory using Quantum Espresso",description:"This tutorial is result of my personal notes while trying (which I still do) to",source:"@site/docs/welcome.mdx",sourceDirName:".",slug:"/",permalink:"/espresso/",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/welcome.mdx",tags:[],version:"current",frontMatter:{title:"Density Functional Theory using Quantum Espresso",sidebar_label:"Welcome",slug:"/",keywords:["DFT","first principles calculation","Angstrom to Bohr converter"]},sidebar:"docs",next:{title:"Setup",permalink:"/espresso/category/setup"}},p={},u=[{value:"Filename conventions",id:"filename-conventions",level:2},{value:"Unit conversions",id:"unit-conversions",level:2}];function d(e){const n={a:"a",code:"code",em:"em",h2:"h2",li:"li",p:"p",pre:"pre",strong:"strong",ul:"ul",...(0,o.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.p,{children:"This tutorial is result of my personal notes while trying (which I still do) to\nlearn Density Functional Theory calculations myself. I am no expert in this\nsubject. I am sharing this notes here, just in case it helps you getting\nstarted. I will cite numerous other resources that I am following. Hope you will\nfind this tutorial helpful."}),"\n",(0,s.jsxs)(n.p,{children:["The quantum espresso input files, jupyter notebooks (containing python code for\nvisualizations), and other source files related to this tutorial can be found on\nGitHub: ",(0,s.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/",children:"pranabdas/espresso"}),". You may\nclone the repository to your local machine:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"git clone https://github.com/pranabdas/espresso.git\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Or, if you do not have git installed, download zipped copy of the repository\n",(0,s.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/archive/refs/heads/main.zip",children:"here"}),"."]}),"\n",(0,s.jsx)(n.h2,{id:"filename-conventions",children:"Filename conventions"}),"\n",(0,s.jsx)(n.p,{children:"Lately, I decided to follow specific pattern for the filenames, but you can\nchoose whatever works best for you. Note that all example files in this\ntutorial does not follow this convention yet."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{children:"{program}.{calculation}.{system}.{in, out}\n{program}.{calculation}.{system_description}.{in, out}\n{pw, pp, ...}.{scf, bands, ...}.{silicon, al_slab}.{in, out}\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Example: ",(0,s.jsx)(n.em,{children:"pw.bands.silicon.in"})," \u2192 ",(0,s.jsx)(n.em,{children:"input"})," file for the ",(0,s.jsx)(n.em,{children:"bands"})," calculation using\n",(0,s.jsx)(n.em,{children:"PWscf"})," program for ",(0,s.jsx)(n.em,{children:"silicon"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:["For PWTK scripts, we will use ",(0,s.jsx)(n.code,{children:".pwtk"})," extension (e.g., ",(0,s.jsx)(n.em,{children:"silicon_vc_relax.pwtk"}),")."]}),"\n",(0,s.jsx)(n.h2,{id:"unit-conversions",children:"Unit conversions"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsx)(n.li,{children:"1 Bohr = 0.529177249 \xc5"}),"\n",(0,s.jsx)(n.li,{children:"1 Rydberg (Ry) = 13.6056981 eV."}),"\n"]}),"\n",(0,s.jsxs)(n.p,{children:[(0,s.jsx)(n.strong,{children:"Angstrom to Bohr converter:"})," lattice constants are often provided in\nangstrom, you can use following utility to convert to Bohr."]}),"\n","\n",(0,s.jsx)(a,{})]})}function m(e={}){const{wrapper:n}={...(0,o.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(d,{...e})}):d(e)}},8453:(e,n,t)=>{t.d(n,{R:()=>r,x:()=>a});var s=t(6540);const o={},i=s.createContext(o);function r(e){const n=s.useContext(i);return s.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function a(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(o):e.components||o:r(e.components),s.createElement(i.Provider,{value:n},e.children)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[8934],{3206:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>p,contentTitle:()=>c,default:()=>m,frontMatter:()=>l,metadata:()=>h,toc:()=>u});var s=t(4848),o=t(8453),i=t(6540);class r extends i.Component{constructor(e){super(e),this.handleChange=e=>{this.setState({ang:e.target.value})},this.handleCopy=()=>{const e=(parseFloat(this.state.ang)/.529177249).toFixed(10);this.setState({showCopied:!0}),setTimeout((()=>{this.setState({showCopied:!1})}),1500),navigator.clipboard.writeText(e)},this.state={ang:1,showCopied:!1}}render(){const e=(parseFloat(this.state.ang)/.529177249).toFixed(10);return(0,s.jsx)(s.Fragment,{children:(0,s.jsxs)("p",{children:[(0,s.jsx)("input",{className:"appInput",type:"number",step:"0.01",value:this.state.ang,onChange:this.handleChange}),"\xa0\u212b\xa0= ",(0,s.jsx)("span",{className:"appOutput",children:e}),"\xa0Bohr.\u2002",(0,s.jsx)("button",{className:"appBtn",onClick:this.handleCopy,children:this.state.showCopied?"Copied":"Copy"})]})})}}const a=r,l={title:"Density Functional Theory using Quantum Espresso",sidebar_label:"Welcome",slug:"/",keywords:["DFT","first principles calculation","Angstrom to Bohr converter"]},c=void 0,h={id:"welcome",title:"Density Functional Theory using Quantum Espresso",description:"This tutorial is result of my personal notes while trying (which I still do) to",source:"@site/docs/welcome.mdx",sourceDirName:".",slug:"/",permalink:"/espresso/",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/welcome.mdx",tags:[],version:"current",frontMatter:{title:"Density Functional Theory using Quantum Espresso",sidebar_label:"Welcome",slug:"/",keywords:["DFT","first principles calculation","Angstrom to Bohr converter"]},sidebar:"docs",next:{title:"Setup",permalink:"/espresso/category/setup"}},p={},u=[{value:"Filename conventions",id:"filename-conventions",level:2},{value:"Unit conversions",id:"unit-conversions",level:2}];function d(e){const n={a:"a",code:"code",em:"em",h2:"h2",li:"li",p:"p",pre:"pre",strong:"strong",ul:"ul",...(0,o.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.p,{children:"This tutorial is result of my personal notes while trying (which I still do) to\nlearn Density Functional Theory calculations myself. I am no expert in this\nsubject. I am sharing this notes here, just in case it helps you getting\nstarted. I will cite numerous other resources that I am following. Hope you will\nfind this tutorial helpful."}),"\n",(0,s.jsxs)(n.p,{children:["The quantum espresso input files, jupyter notebooks (containing python code for\nvisualizations), and other source files related to this tutorial can be found on\nGitHub: ",(0,s.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/",children:"pranabdas/espresso"}),". You may\nclone the repository to your local machine:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"git clone https://github.com/pranabdas/espresso.git\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Or, if you do not have git installed, download zipped copy of the repository\n",(0,s.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/archive/refs/heads/main.zip",children:"here"}),"."]}),"\n",(0,s.jsx)(n.h2,{id:"filename-conventions",children:"Filename conventions"}),"\n",(0,s.jsx)(n.p,{children:"Lately, I decided to follow specific pattern for the filenames, but you can\nchoose whatever works best for you. Note that all example files in this\ntutorial does not follow this convention yet."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{children:"{program}.{calculation}.{system}.{in, out}\n{program}.{calculation}.{system_description}.{in, out}\n{pw, pp, ...}.{scf, bands, ...}.{silicon, al_slab}.{in, out}\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Example: ",(0,s.jsx)(n.em,{children:"pw.bands.silicon.in"})," \u2192 ",(0,s.jsx)(n.em,{children:"input"})," file for the ",(0,s.jsx)(n.em,{children:"bands"})," calculation using\n",(0,s.jsx)(n.em,{children:"PWscf"})," program for ",(0,s.jsx)(n.em,{children:"silicon"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:["For PWTK scripts, we will use ",(0,s.jsx)(n.code,{children:".pwtk"})," extension (e.g., ",(0,s.jsx)(n.em,{children:"silicon_vc_relax.pwtk"}),")."]}),"\n",(0,s.jsx)(n.h2,{id:"unit-conversions",children:"Unit conversions"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsx)(n.li,{children:"1 Bohr = 0.529177249 \xc5"}),"\n",(0,s.jsx)(n.li,{children:"1 Rydberg (Ry) = 13.6056981 eV."}),"\n"]}),"\n",(0,s.jsxs)(n.p,{children:[(0,s.jsx)(n.strong,{children:"Angstrom to Bohr converter:"})," lattice constants are often provided in\nangstrom, you can use following utility to convert to Bohr."]}),"\n","\n",(0,s.jsx)(a,{})]})}function m(e={}){const{wrapper:n}={...(0,o.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(d,{...e})}):d(e)}},8453:(e,n,t)=>{t.d(n,{R:()=>r,x:()=>a});var s=t(6540);const o={},i=s.createContext(o);function r(e){const n=s.useContext(i);return s.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function a(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(o):e.components||o:r(e.components),s.createElement(i.Provider,{value:n},e.children)}}}]);
\ No newline at end of file
diff --git a/assets/js/2aae1fcb.4684b31d.js b/assets/js/2aae1fcb.0e6b223f.js
similarity index 97%
rename from assets/js/2aae1fcb.4684b31d.js
rename to assets/js/2aae1fcb.0e6b223f.js
index 874733b3..effad20b 100644
--- a/assets/js/2aae1fcb.4684b31d.js
+++ b/assets/js/2aae1fcb.0e6b223f.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[5308],{2256:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>o,contentTitle:()=>c,default:()=>h,frontMatter:()=>d,metadata:()=>p,toc:()=>l});var i=s(4848),a=s(8453),r=s(1432);const t="&BANDS\n outdir='./tmp/',\n prefix='ni',\n filband='ni_bands_up.dat',\n spin_component = 1,\n/\n",d={title:"Spin polarized bandstructure calculation for nickel",sidebar_label:"Ni (spin pol. bands)"},c=void 0,p={id:"hands-on/ni",title:"Spin polarized bandstructure calculation for nickel",description:"We prepare the input file pwscfni.in and run the calculation:",source:"@site/docs/hands-on/ni.mdx",sourceDirName:"hands-on",slug:"/hands-on/ni",permalink:"/espresso/hands-on/ni",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/ni.mdx",tags:[],version:"current",frontMatter:{title:"Spin polarized bandstructure calculation for nickel",sidebar_label:"Ni (spin pol. bands)"},sidebar:"docs",previous:{title:"Fe (magnetic)",permalink:"/espresso/hands-on/fe"},next:{title:"DFT+U calculation",permalink:"/espresso/hands-on/dft-u"}},o={},l=[];function u(n){const e={code:"code",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...n.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsxs)(e.p,{children:["We prepare the input file ",(0,i.jsx)(e.code,{children:"pw_scf_ni.in"})," and run the calculation:"]}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw_scf_ni.in > pw_scf_ni.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Prepare the input file for bands calculation ",(0,i.jsx)(e.code,{children:"pw_bands_ni.in"})," with our desired\nk-path and run:"]}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw_bands_ni.in > pw_bands_ni.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Now we perform the ",(0,i.jsx)(e.strong,{children:"bands.x"})," calculation with ",(0,i.jsx)(e.code,{children:"spin_component=1"})," to process\nonly the spin up bands:"]}),"\n","\n",(0,i.jsx)(r.A,{language:"bash",title:"src/ni/bands_ni_up.in",showLineNumbers:!0,children:t}),"\n",(0,i.jsx)(e.p,{children:"Run the calculation:"}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 bands.x -i bands_ni_up.in > bands_ni_up.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Similarly, we process the spin down bands ",(0,i.jsx)(e.code,{children:"spin_component=2"})," and plot them."]}),"\n",(0,i.jsxs)("picture",{children:[(0,i.jsx)("source",{type:"image/webp",srcSet:s(9490).A}),(0,i.jsx)("img",{src:s(8057).A,alt:"ni-spin-bands"})]})]})}function h(n={}){const{wrapper:e}={...(0,a.R)(),...n.components};return e?(0,i.jsx)(e,{...n,children:(0,i.jsx)(u,{...n})}):u(n)}},8057:(n,e,s)=>{s.d(e,{A:()=>i});const i=s.p+"assets/images/ni-spin-bands-28a1f6d047e378e2bda9fd69130c55f7.png"},9490:(n,e,s)=>{s.d(e,{A:()=>i});const i=s.p+"assets/images/ni-spin-bands-2d86482da5664329843fb81d437f8cb0.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[5308],{6443:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>o,contentTitle:()=>c,default:()=>h,frontMatter:()=>d,metadata:()=>p,toc:()=>l});var i=s(4848),a=s(8453),r=s(1432);const t="&BANDS\n outdir='./tmp/',\n prefix='ni',\n filband='ni_bands_up.dat',\n spin_component = 1,\n/\n",d={title:"Spin polarized bandstructure calculation for nickel",sidebar_label:"Ni (spin pol. bands)"},c=void 0,p={id:"hands-on/ni",title:"Spin polarized bandstructure calculation for nickel",description:"We prepare the input file pwscfni.in and run the calculation:",source:"@site/docs/hands-on/ni.mdx",sourceDirName:"hands-on",slug:"/hands-on/ni",permalink:"/espresso/hands-on/ni",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/ni.mdx",tags:[],version:"current",frontMatter:{title:"Spin polarized bandstructure calculation for nickel",sidebar_label:"Ni (spin pol. bands)"},sidebar:"docs",previous:{title:"Fe (magnetic)",permalink:"/espresso/hands-on/fe"},next:{title:"DFT+U calculation",permalink:"/espresso/hands-on/dft-u"}},o={},l=[];function u(n){const e={code:"code",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...n.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsxs)(e.p,{children:["We prepare the input file ",(0,i.jsx)(e.code,{children:"pw_scf_ni.in"})," and run the calculation:"]}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw_scf_ni.in > pw_scf_ni.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Prepare the input file for bands calculation ",(0,i.jsx)(e.code,{children:"pw_bands_ni.in"})," with our desired\nk-path and run:"]}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 pw.x -i pw_bands_ni.in > pw_bands_ni.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Now we perform the ",(0,i.jsx)(e.strong,{children:"bands.x"})," calculation with ",(0,i.jsx)(e.code,{children:"spin_component=1"})," to process\nonly the spin up bands:"]}),"\n","\n",(0,i.jsx)(r.A,{language:"bash",title:"src/ni/bands_ni_up.in",showLineNumbers:!0,children:t}),"\n",(0,i.jsx)(e.p,{children:"Run the calculation:"}),"\n",(0,i.jsx)(e.pre,{children:(0,i.jsx)(e.code,{className:"language-bash",children:"mpirun -np 8 bands.x -i bands_ni_up.in > bands_ni_up.out\n"})}),"\n",(0,i.jsxs)(e.p,{children:["Similarly, we process the spin down bands ",(0,i.jsx)(e.code,{children:"spin_component=2"})," and plot them."]}),"\n",(0,i.jsxs)("picture",{children:[(0,i.jsx)("source",{type:"image/webp",srcSet:s(9490).A}),(0,i.jsx)("img",{src:s(8057).A,alt:"ni-spin-bands"})]})]})}function h(n={}){const{wrapper:e}={...(0,a.R)(),...n.components};return e?(0,i.jsx)(e,{...n,children:(0,i.jsx)(u,{...n})}):u(n)}},8057:(n,e,s)=>{s.d(e,{A:()=>i});const i=s.p+"assets/images/ni-spin-bands-28a1f6d047e378e2bda9fd69130c55f7.png"},9490:(n,e,s)=>{s.d(e,{A:()=>i});const i=s.p+"assets/images/ni-spin-bands-2d86482da5664329843fb81d437f8cb0.webp"}}]);
\ No newline at end of file
diff --git a/assets/js/33273f9d.777881f1.js b/assets/js/33273f9d.6d34a4bb.js
similarity index 98%
rename from assets/js/33273f9d.777881f1.js
rename to assets/js/33273f9d.6d34a4bb.js
index 86c109d2..5b9200a4 100644
--- a/assets/js/33273f9d.777881f1.js
+++ b/assets/js/33273f9d.6d34a4bb.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[4172],{2515:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>c,contentTitle:()=>r,default:()=>p,frontMatter:()=>o,metadata:()=>i,toc:()=>l});var t=s(4848),a=s(8453);const o={title:"Bandstructure of GaAs",sidebar_label:"GaAs"},r=void 0,i={id:"hands-on/GaAs",title:"Bandstructure of GaAs",description:"Now that we have calculated the bandstructure of silicon (semiconductor) and",source:"@site/docs/hands-on/GaAs.md",sourceDirName:"hands-on",slug:"/hands-on/GaAs",permalink:"/espresso/hands-on/GaAs",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/GaAs.md",tags:[],version:"current",frontMatter:{title:"Bandstructure of GaAs",sidebar_label:"GaAs"},sidebar:"docs",previous:{title:"Graphene",permalink:"/espresso/hands-on/graphene"},next:{title:"Fe (magnetic)",permalink:"/espresso/hands-on/fe"}},c={},l=[];function d(e){const n={a:"a",admonition:"admonition",code:"code",p:"p",pre:"pre",...(0,a.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsx)(n.p,{children:"Now that we have calculated the bandstructure of silicon (semiconductor) and\naluminum (metal), let us proceed with a compound which has two different atoms.\nWe follow the steps like before:"}),"\n",(0,t.jsx)(n.p,{children:"First check the lattice constant with cell relaxation according to our chosen\npseudo potential. We use that lattice constant in our next steps. Our lattice\nconstant = 10.6867 * 0.508176602 / 0.5 = 10.861462."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.relax.GaAs.in > pw.relax.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Perform self consistent field calculation:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.scf.GaAs.in > pw.scf.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Give denser k-points and perform non-self consistent calculation. This step is\nonly necessary if you need to obtain density of states."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.nscf.GaAs.in > pw.nscf.GaAs.out\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Perform ",(0,t.jsx)(n.code,{children:"bands"})," calculation"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.bands.GaAs.in > pw.bands.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Post process the data and plot the bandstructure."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"bands.x < pp.bands.GaAs.in > pp.bands.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"If everything goes well, you will get the bandstructure as below:"}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:s(2356).A}),(0,t.jsx)("img",{src:s(5383).A,alt:"GaAs-bands"})]}),"\n",(0,t.jsx)(n.admonition,{title:"Warning",type:"caution",children:(0,t.jsx)(n.p,{children:"Sometimes a calculation with the same inputs converges in one computer, while\nfails in another due to library configuration or even due to floating point\napproximations. The final output numbers will always vary slightly for different\nmachines, or even among different runs in the same machine. Also check the\nQuantum Espresso version for reproducibility."})}),"\n",(0,t.jsxs)(n.p,{children:["Also see the bandstructure of GaAs with ",(0,t.jsx)(n.a,{href:"soc#soc-calculation-for-gaas",children:"SOC"}),"."]})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,t.jsx)(n,{...e,children:(0,t.jsx)(d,{...e})}):d(e)}},5383:(e,n,s)=>{s.d(n,{A:()=>t});const t=s.p+"assets/images/GaAs-bands-3a34f0ae96238317bb703f4c913e41d5.png"},2356:(e,n,s)=>{s.d(n,{A:()=>t});const t=s.p+"assets/images/GaAs-bands-b658e9b11ba890636e2709eb390ef959.webp"},8453:(e,n,s)=>{s.d(n,{R:()=>r,x:()=>i});var t=s(6540);const a={},o=t.createContext(a);function r(e){const n=t.useContext(o);return t.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function i(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(a):e.components||a:r(e.components),t.createElement(o.Provider,{value:n},e.children)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[4172],{6704:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>c,contentTitle:()=>r,default:()=>p,frontMatter:()=>o,metadata:()=>i,toc:()=>l});var t=s(4848),a=s(8453);const o={title:"Bandstructure of GaAs",sidebar_label:"GaAs"},r=void 0,i={id:"hands-on/GaAs",title:"Bandstructure of GaAs",description:"Now that we have calculated the bandstructure of silicon (semiconductor) and",source:"@site/docs/hands-on/GaAs.md",sourceDirName:"hands-on",slug:"/hands-on/GaAs",permalink:"/espresso/hands-on/GaAs",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/GaAs.md",tags:[],version:"current",frontMatter:{title:"Bandstructure of GaAs",sidebar_label:"GaAs"},sidebar:"docs",previous:{title:"Graphene",permalink:"/espresso/hands-on/graphene"},next:{title:"Fe (magnetic)",permalink:"/espresso/hands-on/fe"}},c={},l=[];function d(e){const n={a:"a",admonition:"admonition",code:"code",p:"p",pre:"pre",...(0,a.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsx)(n.p,{children:"Now that we have calculated the bandstructure of silicon (semiconductor) and\naluminum (metal), let us proceed with a compound which has two different atoms.\nWe follow the steps like before:"}),"\n",(0,t.jsx)(n.p,{children:"First check the lattice constant with cell relaxation according to our chosen\npseudo potential. We use that lattice constant in our next steps. Our lattice\nconstant = 10.6867 * 0.508176602 / 0.5 = 10.861462."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.relax.GaAs.in > pw.relax.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Perform self consistent field calculation:"}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.scf.GaAs.in > pw.scf.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Give denser k-points and perform non-self consistent calculation. This step is\nonly necessary if you need to obtain density of states."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.nscf.GaAs.in > pw.nscf.GaAs.out\n"})}),"\n",(0,t.jsxs)(n.p,{children:["Perform ",(0,t.jsx)(n.code,{children:"bands"})," calculation"]}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.bands.GaAs.in > pw.bands.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"Post process the data and plot the bandstructure."}),"\n",(0,t.jsx)(n.pre,{children:(0,t.jsx)(n.code,{className:"language-bash",children:"bands.x < pp.bands.GaAs.in > pp.bands.GaAs.out\n"})}),"\n",(0,t.jsx)(n.p,{children:"If everything goes well, you will get the bandstructure as below:"}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:s(2356).A}),(0,t.jsx)("img",{src:s(5383).A,alt:"GaAs-bands"})]}),"\n",(0,t.jsx)(n.admonition,{title:"Warning",type:"caution",children:(0,t.jsx)(n.p,{children:"Sometimes a calculation with the same inputs converges in one computer, while\nfails in another due to library configuration or even due to floating point\napproximations. The final output numbers will always vary slightly for different\nmachines, or even among different runs in the same machine. Also check the\nQuantum Espresso version for reproducibility."})}),"\n",(0,t.jsxs)(n.p,{children:["Also see the bandstructure of GaAs with ",(0,t.jsx)(n.a,{href:"soc#soc-calculation-for-gaas",children:"SOC"}),"."]})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,t.jsx)(n,{...e,children:(0,t.jsx)(d,{...e})}):d(e)}},5383:(e,n,s)=>{s.d(n,{A:()=>t});const t=s.p+"assets/images/GaAs-bands-3a34f0ae96238317bb703f4c913e41d5.png"},2356:(e,n,s)=>{s.d(n,{A:()=>t});const t=s.p+"assets/images/GaAs-bands-b658e9b11ba890636e2709eb390ef959.webp"},8453:(e,n,s)=>{s.d(n,{R:()=>r,x:()=>i});var t=s(6540);const a={},o=t.createContext(a);function r(e){const n=t.useContext(o);return t.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function i(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(a):e.components||a:r(e.components),t.createElement(o.Provider,{value:n},e.children)}}}]);
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diff --git a/assets/js/33ad165c.19d65811.js b/assets/js/33ad165c.fd3ff922.js
similarity index 98%
rename from assets/js/33ad165c.19d65811.js
rename to assets/js/33ad165c.fd3ff922.js
index 1905cc2c..998ff452 100644
--- a/assets/js/33ad165c.19d65811.js
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diff --git a/assets/js/34df526f.a44ca76c.js b/assets/js/34df526f.5e6f29be.js
similarity index 99%
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rename to assets/js/34df526f.5e6f29be.js
index a7ace416..7dde396f 100644
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+++ b/assets/js/34df526f.5e6f29be.js
@@ -1 +1 @@
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",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsx)(e.mrow,{children:(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"t"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"m"}),(0,l.jsx)(e.mi,{children:"n"})]})]})}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"t_{mn}"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.7651em",verticalAlign:"-0.15em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord mathnormal",children:"t"}),(0,l.jsx)(e.span,{className:"msupsub",children:(0,l.jsxs)(e.span,{className:"vlist-t 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One such option could be the set\nthat maximizes localization. Two different sets of Wannier basis are connected\nvia unitary transformation. MLWFs can be considered as a generalization of\nlocalized molecular orbitals (LMOs) to periodic systems."}),"\n",(0,l.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,l.jsxs)(e.ul,{children:["\n",(0,l.jsx)(e.li,{children:(0,l.jsx)(e.a,{href:"https://youtu.be/_XWIwoE7Pc4",children:"Introduction to Wannier Basis lecture by Vijay A. Singh"})}),"\n",(0,l.jsx)(e.li,{children:(0,l.jsxs)(e.a,{href:"https://doi.org/10.1103/PhysRevB.56.12847",children:[(0,l.jsx)(e.em,{children:"Maximally localized generalized Wannier functions for composite energy bands"}),", Marzari and Vanderbilt, Phys. Rev. B ",(0,l.jsx)(e.strong,{children:"56"}),", 12847 (1997)"]})}),"\n",(0,l.jsx)(e.li,{children:(0,l.jsxs)(e.a,{href:"https://doi.org/10.1103/PhysRevB.65.035109",children:[(0,l.jsx)(e.em,{children:"Maximally localized Wannier functions for entangled energy bands"}),", Souza, Marzari and Vanderbilt, Phys. Rev. B ",(0,l.jsx)(e.strong,{children:"65"}),", 035109 (2001)"]})}),"\n",(0,l.jsx)(e.li,{children:(0,l.jsxs)(e.a,{href:"https://doi.org/10.1103/RevModPhys.84.1419",children:[(0,l.jsx)(e.em,{children:"Maximally localized Wannier functions: Theory and applications"}),", Marzari ",(0,l.jsx)(e.em,{children:"et. al."}),", Rev. Mod. Phys. ",(0,l.jsx)(e.strong,{children:"84"}),", 1419 (2012)"]})}),"\n",(0,l.jsx)(e.li,{children:(0,l.jsxs)(e.a,{href:"https://doi.org/10.1002/9781119148739.ch6",children:[(0,l.jsx)(e.em,{children:"Introduction to Maximally Localized Wannier Functions"}),", Ambrosetti and Silvestrelli, Reviews in Computational Chemistry, Ch. 6, pp. 327 (2016)"]})}),"\n"]})]})}function d(s={}){const{wrapper:e}={...(0,n.R)(),...s.components};return e?(0,l.jsx)(e,{...s,children:(0,l.jsx)(h,{...s})}):h(s)}},8453:(s,e,a)=>{a.d(e,{R:()=>i,x:()=>c});var l=a(6540);const n={},m=l.createContext(n);function i(s){const e=l.useContext(m);return l.useMemo((function(){return"function"==typeof s?s(e):{...e,...s}}),[e,s])}function c(s){let e;return e=s.disableParentContext?"function"==typeof s.components?s.components(n):s.components||n:i(s.components),l.createElement(m.Provider,{value:e},s.children)}}}]);
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diff --git a/assets/js/3608c70f.ad2bc235.js b/assets/js/3608c70f.ad2bc235.js
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diff --git a/assets/js/3bbf8d33.37a6e1c7.js b/assets/js/3bbf8d33.3c8fa896.js
similarity index 98%
rename from assets/js/3bbf8d33.37a6e1c7.js
rename to assets/js/3bbf8d33.3c8fa896.js
index c9b18a74..2e226dde 100644
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[2518],{3851:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>c,contentTitle:()=>r,default:()=>u,frontMatter:()=>l,metadata:()=>p,toc:()=>d});var i=s(4848),o=s(8453),t=s(1432);const a="&projwfc\n outdir = './tmp/'\n prefix = 'silicon'\n ngauss = 0\n degauss = 0.036748\n DeltaE = 0.005\n kresolveddos = .true.\n filpdos = 'silicon.k'\n/\n",l={title:"k-resolved DOS",keywords:["Density of States"]},r=void 0,p={id:"hands-on/kpdos",title:"k-resolved DOS",description:"Here we will calculate k-resolved density of states for silicon. First we begin",source:"@site/docs/hands-on/kpdos.mdx",sourceDirName:"hands-on",slug:"/hands-on/kpdos",permalink:"/espresso/hands-on/kpdos",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/kpdos.mdx",tags:[],version:"current",frontMatter:{title:"k-resolved DOS",keywords:["Density of States"]},sidebar:"docs",previous:{title:"P-DOS",permalink:"/espresso/hands-on/pdos"},next:{title:"Graphene",permalink:"/espresso/hands-on/graphene"}},c={},d=[];function h(e){const n={admonition:"admonition",code:"code",p:"p",pre:"pre",...(0,o.R)(),...e.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsx)(n.p,{children:"Here we will calculate k-resolved density of states for silicon. First we begin\nwith self consistent field calculation. Here is the input:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"pw.x -inp si_scf.in > si_scf.out\n"})}),"\n",(0,i.jsx)(n.p,{children:"Followed by the bands calculation. Note that for bands calculation I have\ndoubled the number of k-points compared to our previous bands calculation."}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"pw.x -inp si_bands.in > si_bands.out\n"})}),"\n",(0,i.jsx)(n.p,{children:"Calculate the orbital projections with k-resolved information:"}),"\n","\n",(0,i.jsx)(t.A,{language:"bash",title:"src/silicon/si_projwfc.in",showLineNumbers:!0,children:a}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"projwfc.x -inp si_projwfc.in > si_projwfc.out\n"})}),"\n",(0,i.jsx)(n.p,{children:"This will give separate orbital projections, as well as total sum for k-resolved\nDOS. Make plots:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-kpdos.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\nimport zipfile\n%matplotlib inline\n\n# data file was compressed to reduce file size\nzipobj = zipfile.ZipFile('../src/silicon/silicon.k.pdos_tot.zip', 'r')\nzipdata = zipobj.open('silicon.k.pdos_tot')\ndata = np.loadtxt(zipdata)\n\nk = np.unique(data[:, 0]) # k values\ne = np.unique(data[:, 1]) # dos energy values\n\ndos = np.zeros([len(k), len(e)])\n\nfor i in range(len(data)):\n e_index = int(i % len(e))\n k_index = int(data[i][0] - 1)\n dos[k_index, e_index] = data[i][2]\n\nplt.pcolormesh(k, e, dos.T, cmap='magma', shading='auto')\n# plt.ylim(-2, 10)\nplt.xticks([])\nplt.ylabel('Energy (eV)')\nplt.xticks([])\nplt.gcf().text(0.12, 0.06, 'L', fontsize=16, fontweight='normal')\nplt.gcf().text(0.29, 0.06, '$\\Gamma$', fontsize=16, fontweight='normal')\nplt.gcf().text(0.55, 0.06, 'X', fontsize=16, fontweight='normal')\nplt.gcf().text(0.63, 0.06, 'U', fontsize=16, fontweight='normal')\nplt.gcf().text(0.892, 0.06, '$\\Gamma$', fontsize=16, fontweight='normal')\nplt.axvline(21, c='yellow', lw=1, alpha=0.5)\nplt.axvline(51, c='yellow', lw=1, alpha=0.5)\nplt.axvline(61, c='yellow', lw=1, alpha=0.5)\nplt.show()\n"})}),"\n",(0,i.jsxs)("picture",{children:[(0,i.jsx)("source",{type:"image/webp",srcSet:s(3948).A}),(0,i.jsx)("img",{src:s(3711).A,alt:"silicon-kpdos"})]}),"\n",(0,i.jsx)(n.admonition,{type:"info",children:(0,i.jsxs)(n.p,{children:["If you are using ",(0,i.jsx)(n.code,{children:"ibrav=0"}),", you can calculate ",(0,i.jsx)(n.code,{children:"projwfc"})," with ",(0,i.jsx)(n.code,{children:"lsym=.false."}),"\noption."]})}),"\n",(0,i.jsxs)(n.p,{children:["If we have contribution from multiple orbitals, we can sum desired projections\nusing ",(0,i.jsx)(n.code,{children:"sumpdos.x"})," program. For example:"]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"sumpdos.x *\\(Cl\\)*\\(p\\) > Cl_2p_tot.dat\n"})}),"\n",(0,i.jsx)(n.p,{children:"This way we can plot different orbital projections along with energy and\nk-resolution."})]})}function u(e={}){const{wrapper:n}={...(0,o.R)(),...e.components};return n?(0,i.jsx)(n,{...e,children:(0,i.jsx)(h,{...e})}):h(e)}},3711:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-kpdos-b2754c293a6015dc188488084104f6e7.png"},3948:(e,n,s)=>{s.d(n,{A:()=>i});const i=s.p+"assets/images/silicon-kpdos-b66d3c028fb8a161bda92596c58e9cf3.webp"}}]);
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diff --git a/assets/js/3da52652.4f557b21.js b/assets/js/3da52652.4f557b21.js
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diff --git a/assets/js/3e5204a3.d85b8677.js b/assets/js/3e5204a3.32cdbff9.js
similarity index 99%
rename from assets/js/3e5204a3.d85b8677.js
rename to assets/js/3e5204a3.32cdbff9.js
index 10eaa2ea..6ba35c17 100644
--- a/assets/js/3e5204a3.d85b8677.js
+++ b/assets/js/3e5204a3.32cdbff9.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[7386],{2071:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>a,contentTitle:()=>i,default:()=>p,frontMatter:()=>r,metadata:()=>l,toc:()=>c});var s=t(4848),o=t(8453);const r={title:"Pseudo potentials"},i=void 0,l={id:"setup/pseudo-potential",title:"Pseudo potentials",description:"In Quantum Espresso, pseudopotential replaces the actual electron-ion",source:"@site/docs/setup/pseudo-potential.md",sourceDirName:"setup",slug:"/setup/pseudo-potential",permalink:"/espresso/setup/pseudo-potential",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/pseudo-potential.md",tags:[],version:"current",frontMatter:{title:"Pseudo potentials"},sidebar:"docs",previous:{title:"Crystal structure",permalink:"/espresso/setup/crystal-structure"},next:{title:"Theory",permalink:"/espresso/category/theory"}},a={},c=[{value:"Resources",id:"resources",level:2}];function d(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",li:"li",ol:"ol",p:"p",table:"table",tbody:"tbody",td:"td",th:"th",thead:"thead",tr:"tr",ul:"ul",...(0,o.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.p,{children:"In Quantum Espresso, pseudopotential replaces the actual electron-ion\ninteraction. The pseudopotential describes the atomic nucleus and all the\nelectrons except the outermost valence shell. The rapidly changing potential\nfield near the atomic core is replaced by a smoother function that simulates the\npotential field far from the core very well. By doing so, it requires less\nnumber plane wave basis for wavefunction expansion."}),"\n",(0,s.jsx)(n.admonition,{type:"tip",children:(0,s.jsxs)(n.p,{children:["You may try my ",(0,s.jsx)(n.a,{href:"https://pseudos.netlify.app/",children:"Pseudos Web-App"}),", where you can\nlook for pseudopotentials by element name, and download them. Currently,\nStandard Solid State Pseudopotentials (SSSP) and GBRV pseudopotentials are\nincluded."]})}),"\n",(0,s.jsx)(n.p,{children:"We can choose form various pseudopotential libraries. Choice of pseudopotential\ndepends on the problem we are investigating, e.g., if there is a heavy element\npresent in our system and we are interested in the spin-orbit coupling effects,\nwe should choose a full relativistic pseudopotential. 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Choice of pseudopotential\ndepends on the problem we are investigating, e.g., if there is a heavy element\npresent in our system and we are interested in the spin-orbit coupling effects,\nwe should choose a full relativistic pseudopotential. We need to be careful\nwhether our chosen pseudopotential correctly reproduces physical properties.\nVarious pseudopotential libraries:"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://www.quantum-espresso.org/pseudopotentials",children:"https://www.quantum-espresso.org/pseudopotentials"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://www.materialscloud.org/discover/sssp/table/efficiency",children:"https://www.materialscloud.org/discover/sssp/table/efficiency"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"http://www.pseudo-dojo.org",children:"http://www.pseudo-dojo.org"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://www.physics.rutgers.edu/gbrv/",children:"https://www.physics.rutgers.edu/gbrv/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://nninc.cnf.cornell.edu",children:"https://nninc.cnf.cornell.edu"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"http://www.quantum-simulation.org/potentials/",children:"http://www.quantum-simulation.org/potentials/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"http://pseudopotentials.quantum-espresso.org/legacy_tables/hartwigesen-goedecker-hutter-pp",children:"BLYP pseudopotentials"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://yaoyi92.github.io/scan-tm-pseudopotentials.html",children:"SCAN pseudopotentials"})}),"\n"]}),"\n",(0,s.jsxs)(n.p,{children:["Pseudopotential naming conventions in PSLibrary: an example pseudopotential\nfilename is ",(0,s.jsx)(n.code,{children:"O.rel-pbe-n-rrkjus_psl.1.0.0.UPF"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:[(0,s.jsx)(n.code,{children:"O"})," \u2192 denotes the atomic species\n",(0,s.jsx)(n.code,{children:"rel"})," \u2192 full relativistic (optional)\n",(0,s.jsx)(n.code,{children:"pbe"})," \u2192 exchange correlation functional\n",(0,s.jsx)(n.code,{children:"n"})," \u2192 non-linear core correction (optional)\n",(0,s.jsx)(n.code,{children:"rrkjus"})," \u2192 pseudopotential type"]}),"\n",(0,s.jsx)(n.p,{children:"Exchange correlation functionals:"}),"\n",(0,s.jsxs)(n.table,{children:[(0,s.jsx)(n.thead,{children:(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.th,{children:"Identifier"}),(0,s.jsx)(n.th,{children:"Functional"})]})}),(0,s.jsxs)(n.tbody,{children:[(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"pz"}),(0,s.jsx)(n.td,{children:"Perdew-Zunger (LDA)"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"pbe"}),(0,s.jsx)(n.td,{children:"Perdew-Burke-Ernzerhof (GGA)"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"pw91"}),(0,s.jsx)(n.td,{children:"Perdew-Wang 91 (GGA)"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"blyp"}),(0,s.jsx)(n.td,{children:"Becke-Lee-Yang-Parr (GGA)"})]})]})]}),"\n",(0,s.jsx)(n.p,{children:"Pseudopotential types:"}),"\n",(0,s.jsxs)(n.table,{children:[(0,s.jsx)(n.thead,{children:(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.th,{children:"Identifier"}),(0,s.jsx)(n.th,{children:"PP types"})]})}),(0,s.jsxs)(n.tbody,{children:[(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"ae"}),(0,s.jsx)(n.td,{children:"all-electron"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"rrkj"}),(0,s.jsx)(n.td,{children:"Rappe-Rabe-Kaxiras-Joannopoulos (Norm conserving)"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"rrkjus"}),(0,s.jsx)(n.td,{children:"Rappe-Rabe-Kaxiras-Joannopoulos (Ultrasoft)"})]}),(0,s.jsxs)(n.tr,{children:[(0,s.jsx)(n.td,{children:"kjpaw"}),(0,s.jsx)(n.td,{children:"Kresse-Joubert (PAW)"})]})]})]}),"\n",(0,s.jsxs)(n.p,{children:["Ultra soft pseudopotentials are computationally efficient than the norm\nconserving pseudopotentials. You will find the recommended ",(0,s.jsx)(n.code,{children:"ecutwfc"})," in the\nheader of each pseudopotential file. If you choose an ultra-soft\npseudopotential, you will need ",(0,s.jsx)(n.code,{children:"ecutrho"})," about 8 times the value of ",(0,s.jsx)(n.code,{children:"ecutwfc"}),".\nThe default ",(0,s.jsx)(n.code,{children:"ecutrho"})," is 4 times ",(0,s.jsx)(n.code,{children:"ecutwfc"})," in Quantum Espresso code, which is a\ngood choice for norm conserving pseudopotentials. You should check energy\nconvergence against ",(0,s.jsx)(n.code,{children:"ecutwfc"})," for your system."]}),"\n",(0,s.jsx)(n.p,{children:"By using pseudopotential, we want to get rid of the core electrons that do not\nparticipate in the chemical properties of material. This is known also as rigid\ncore approximation. Instead of accounting the nucleus and core electrons\nseparately, we want to have a pseudopotential that interacts in a similar way\nwith the valence electrons."}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.ol,{children:["\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsxs)(n.p,{children:["We can mix different types of pseudo potentials (e.g., norm conserving,\nultra-soft, or PAW), but we cannot mix different exchange correlation functional\n(e.g., PBE and LDA). Exchange correlation functional can be read from the\npseudopotential file or be provided via ",(0,s.jsx)(n.code,{children:"input_dft"})," parameter in Quantum\nEspresso."]}),"\n"]}),"\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsx)(n.p,{children:'"sol" in PBE-sol stands for solid. For bulk systems PBE-sol should be used,\nwhile PBE is appropriate for molecules. 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diff --git a/assets/js/5affa833.ff8be6a5.js b/assets/js/5affa833.a5cc0606.js
similarity index 99%
rename from assets/js/5affa833.ff8be6a5.js
rename to assets/js/5affa833.a5cc0606.js
index fba8c4ce..f8a03ddf 100644
--- a/assets/js/5affa833.ff8be6a5.js
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There are two\nother ",(0,i.jsx)(n.code,{children:"NAMELISTS"}),": ",(0,i.jsx)(n.code,{children:"&IONS"})," and ",(0,i.jsx)(n.code,{children:"&CELLS"}),", which need to be specified depending on\nthe calculation."]}),"\n",(0,i.jsxs)(n.p,{children:["Three ",(0,i.jsx)(n.code,{children:"INPUT_CARDS"}),": ",(0,i.jsx)(n.code,{children:"ATOMIC_SPECIES"}),", ",(0,i.jsx)(n.code,{children:"ATOMIC_POSITIONS"}),", and ",(0,i.jsx)(n.code,{children:"K_POINTS"})," in\n",(0,i.jsx)(n.code,{children:"PWscf"})," are mandatory. There are few others that must be provided in certain\ncalculations."]}),"\n",(0,i.jsxs)(n.p,{children:["Below is our input file ",(0,i.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/tree/main/src/silicon",children:"pw.scf.silicon.in"})," for silicon in\nstandard diamond (FCC) structure. Note that Quantum ESPRESSO uses primitive unit\ncell when ",(0,i.jsx)(n.code,{children:"CELL_PARAMETERS"})," are not provided. One can use any other type of cell\ne.g., conventional unit cell or supercell by specifying corresponding\n",(0,i.jsx)(n.code,{children:"CELL_PARAMETERS"})," and ",(0,i.jsx)(n.code,{children:"ATOMIC_POSITIONS"}),".The input files are typically named\nwith ",(0,i.jsx)(n.code,{children:".in"})," prefix, while output files are named with ",(0,i.jsx)(n.code,{children:".out"})," prefix for their\neasier identification. The input parameters are organized in ",(0,i.jsx)(n.code,{children:"&namelists"}),"\nfollowed by their fields or cards. The ",(0,i.jsx)(n.code,{children:"&control"}),", ",(0,i.jsx)(n.code,{children:"&system"}),", and ",(0,i.jsx)(n.code,{children:"&electrons"}),"\nnamelists are required. There are also optional ",(0,i.jsx)(n.code,{children:"&cell"})," and ",(0,i.jsx)(n.code,{children:"&ions"}),", you must\nprovide them if your calculation require them. Most parameters in the\n",(0,i.jsx)(n.code,{children:"namelists"})," have default values (which may or may not suit your needs), however\nsome variables you must always provide. Comment lines can be added with lines\nstarting with a ",(0,i.jsx)(n.code,{children:"!"})," like in FORTRAN. Also, parameter names are not\ncase-sensitive as in FORTRAN, i.e., ",(0,i.jsx)(n.code,{children:"&control"})," and ",(0,i.jsx)(n.code,{children:"&CONTROL"})," are the same."]}),"\n","\n",(0,i.jsx)(o.A,{language:"bash",title:"src/silicon/pw.scf.silicon.in",showLineNumbers:!0,children:r}),"\n",(0,i.jsxs)(n.p,{children:["I am using the pseudo potential file (",(0,i.jsx)(n.code,{children:"Si.pz-vbc.UPF"}),") downloaded from ",(0,i.jsx)(n.a,{href:"https://www.quantum-espresso.org/pseudopotentials",children:"Quantum\nEspresso Website"}),"."]}),"\n",(0,i.jsxs)(n.p,{children:["You must read the ",(0,i.jsx)(n.strong,{children:"PWscf user manual"})," for in-depth understanding. Check the\n",(0,i.jsx)(n.code,{children:"qe-x.x/PW/Doc/"})," folder under your installation directory. Also see\n",(0,i.jsx)(n.code,{children:"INPUT_PW.html"})," describing various input parameters. PW stands for plane waves."]}),"\n",(0,i.jsxs)(n.p,{children:["Run ",(0,i.jsx)(n.code,{children:"pw.x"})," in self consistent mode for silicon."]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.scf.silicon.in > pw.scf.silicon.out\n# For parallel execution\nmpirun -np 4 pw.x -inp pw.scf.silicon.in > pw.scf.silicon.out\n"})}),"\n",(0,i.jsx)(n.admonition,{type:"note",children:(0,i.jsxs)(n.p,{children:["I have added the Quantum ESPRESSO executable directory to the ",(0,i.jsx)(n.code,{children:"PATH"})," environment\nvariable in bash/zsh profile, otherwise we have to type the full path of ",(0,i.jsx)(n.code,{children:"pw.x"}),"\nexecutable location."]})}),"\n",(0,i.jsxs)(n.p,{children:["Now let's look at the output file ",(0,i.jsx)(n.code,{children:"pw.scf.silicon.out"})," and see how the\nconvergence is reached:"]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"grep -e 'total energy' -e estimate pw.scf.silicon.out\n"})}),"\n",(0,i.jsx)(n.p,{children:"and you should see something like this:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-fortran",children:" total energy = -15.85014573 Ry\n Harris-Foulkes estimate = -15.86899637 Ry\n estimated scf accuracy < 0.06093037 Ry\n total energy = -15.85194177 Ry\n Harris-Foulkes estimate = -15.85292281 Ry\n estimated scf accuracy < 0.00462014 Ry\n total energy = -15.85218359 Ry\n Harris-Foulkes estimate = -15.85220235 Ry\n estimated scf accuracy < 0.00011293 Ry\n! total energy = -15.85219789 Ry\n Harris-Foulkes estimate = -15.85219831 Ry\n estimated scf accuracy < 0.00000099 Ry\n The total energy is the sum of the following terms:\n"})}),"\n",(0,i.jsx)(n.p,{children:"It is important to note that the absolute value of DFT total energy is not with\nrespect to the vacuum reference, and depends on the chosen pseudopotential. The\nmeaningful measure is the difference in total energy, where various offsets\ncancel out."}),"\n",(0,i.jsx)(n.admonition,{type:"note",children:(0,i.jsxs)(n.p,{children:["In the above calculation, if you check the output file ",(0,i.jsx)(n.code,{children:"pw.scf.silicon.out"}),", you\nwill find: highest occupied, lowest unoccupied level (eV): 6.2117 6.8442.\nTherefore, the bandgap is 0.6325 eV, which is an underestimation of actual\nbandgap (1.12 eV)."]})}),"\n",(0,i.jsx)(n.admonition,{title:"Tips on convergence",type:"tip",children:(0,i.jsxs)(n.ol,{children:["\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsxs)(n.p,{children:["Reduce ",(0,i.jsx)(n.code,{children:"mixing_beta"})," value, especially if there is an oscillation around the\nconvergence energy."]}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"If it is a metallic system, use smearing and degauss. In this case, the SCF\naccuracy gradually goes down then suddenly increases (due to slight change in\nFermi energy highest occupied/ lowest unoccupied levels change)."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"Increase energy and charge density cutoffs (make sure they are sufficient)."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"Certain pseudo potential files have issues, you may try with pseudo\npotentials from different libraries."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsxs)(n.p,{children:["Suggested values for the ",(0,i.jsx)(n.code,{children:"conv_thr"}),": for energy and eigenvalues (scf\ncalculation) 1.0d-7, for forces (relax calculation) 1.0d-8, for stress (vc-relax\ncalculation) 1.0d-9 Ry. For certain calculation convergence might be very slow\nfor the first iteration, one can start the calculation with a higher threshold,\nafter few iterations reduce it and restart the calculation."]}),"\n"]}),"\n"]})}),"\n",(0,i.jsx)(n.p,{children:"There are several other important information is printed on the output file.\nExchange correlation used in the calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"Exchange-correlation= SLA PZ NOGX NOGC\n"})}),"\n",(0,i.jsxs)(n.p,{children:["Where ",(0,i.jsx)(n.code,{children:"SLA"})," \u2192 Slater exchange; ",(0,i.jsx)(n.code,{children:"PZ"})," \u2192 Perdew-Zunger parametrization of the LDA;\n",(0,i.jsx)(n.code,{children:"NOGX"})," and ",(0,i.jsx)(n.code,{children:"NOGC"})," indicates that density gradients are not taken into account."]}),"\n",(0,i.jsx)(n.p,{children:"We can see the total number of plane waves (1067) uses in our calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"Parallelization info\n--------------------\nsticks: dense smooth PW G-vecs: dense smooth PW\nMin 108 108 34 1489 1489 266\nMax 109 109 35 1492 1492 267\nSum 433 433 139 5961 5961 1067\n"})}),"\n",(0,i.jsx)(n.p,{children:"Number of Kohn-Sham states:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"number of electrons = 8.00\nnumber of Kohn-Sham states= 8\n"})}),"\n",(0,i.jsx)(n.p,{children:"In our calculation we have specified the number of bands = 8. Otherwise, there\nwould be 4 bands for 8 electrons in case of non spin-polarized systems."}),"\n",(0,i.jsx)(n.h2,{id:"resources",children:"Resources"}),"\n",(0,i.jsxs)(n.ul,{children:["\n",(0,i.jsx)(n.li,{children:(0,i.jsx)(n.a,{href:"https://www.quantum-espresso.org/Doc/pw_user_guide/",children:"https://www.quantum-espresso.org/Doc/pw_user_guide/"})}),"\n",(0,i.jsxs)(n.li,{children:[(0,i.jsx)(n.a,{href:"https://www.materialscloud.org/work/tools/qeinputgenerator",children:"Quantum Espresso Input Generator"})," (can help creating QE input files)"]}),"\n"]})]})}function p(e={}){const{wrapper:n}={...(0,t.R)(),...e.components};return n?(0,i.jsx)(n,{...e,children:(0,i.jsx)(u,{...e})}):u(e)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[3536],{4210:(e,n,s)=>{s.r(n),s.d(n,{assets:()=>d,contentTitle:()=>c,default:()=>p,frontMatter:()=>a,metadata:()=>l,toc:()=>h});var i=s(4848),t=s(8453),o=s(1432);const r="&CONTROL\n! we want to perform self consistent field calculation\n calculation = 'scf',\n\n! prefix is reference to the output files\n prefix = 'silicon',\n\n! output directory. Note that it is deprecated.\n outdir = './tmp/'\n\n! directory for the pseudo potential directory\n pseudo_dir = '../pseudos/'\n\n! verbosity high will give more details on the output file\n verbosity = 'high'\n/\n\n&SYSTEM\n! Bravais lattice index, which is 2 for FCC structure\n ibrav = 2,\n\n! Lattice constant in BOHR\n celldm(1) = 10.26,\n\n! number of atoms in an unit cell\n nat = 2,\n\n! number of different types of atom in the cell\n ntyp = 1,\n\n! kinetic energy cutoff for wavefunction in Ry\n ecutwfc = 30\n\n! number of bands to calculate\n nbnd = 8\n/\n\n&ELECTRONS\n! Mixing factor used in the self-consistent method\n mixing_beta = 0.6\n/\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.0 0.0 0.0\n Si 0.25 0.25 0.25\n\nK_POINTS (automatic)\n 6 6 6 0 0 0\n",a={title:"Self consistent field calculation for silicon",sidebar_label:"SCF calculation",keywords:["SCF calculation","Self consistent field calculation","Self consistent calculation","SCF calculation using Quantum Espresso","Silicon bandstructure","Quantum Espresso input"]},c=void 0,l={id:"hands-on/scf",title:"Self consistent field calculation for silicon",description:"We need to provide various important parameters for the self consistent",source:"@site/docs/hands-on/scf.mdx",sourceDirName:"hands-on",slug:"/hands-on/scf",permalink:"/espresso/hands-on/scf",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/scf.mdx",tags:[],version:"current",frontMatter:{title:"Self consistent field calculation for silicon",sidebar_label:"SCF calculation",keywords:["SCF calculation","Self consistent field calculation","Self consistent calculation","SCF calculation using Quantum Espresso","Silicon bandstructure","Quantum Espresso input"]},sidebar:"docs",previous:{title:"Hands-on",permalink:"/espresso/category/hands-on"},next:{title:"Convergence testing",permalink:"/espresso/hands-on/convergence"}},d={},h=[{value:"Resources",id:"resources",level:2}];function u(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",li:"li",ol:"ol",p:"p",pre:"pre",strong:"strong",ul:"ul",...(0,t.R)(),...e.components};return(0,i.jsxs)(i.Fragment,{children:[(0,i.jsxs)(n.p,{children:["We need to provide various important parameters for the self consistent\ncalculation (solves the Kohn-Sham equation self-consistently) via an input file.\nIn QE input files, there are ",(0,i.jsx)(n.code,{children:"NAMELISTS"})," and ",(0,i.jsx)(n.code,{children:"INPUT_CARDS"}),". ",(0,i.jsx)(n.code,{children:"NAMELISTS"}),"\nvariables have default values, and new values can be provided as required for a\nspecific calculation. The variables can be declared in any specific order. On\nthe other hand, the variables in the ",(0,i.jsx)(n.code,{children:"INPUT_CARDS"})," has always to be specified\nand in specific order. Logically independent ",(0,i.jsx)(n.code,{children:"INPUT_CARDS"})," may be organized in\nany order."]}),"\n",(0,i.jsxs)(n.p,{children:["There are three mandatory ",(0,i.jsx)(n.code,{children:"NAMELISTS"})," in ",(0,i.jsx)(n.code,{children:"PWscf"}),": (1) ",(0,i.jsx)(n.code,{children:"&CONTROL"}),": specifies the\nflux of computation, (2) ",(0,i.jsx)(n.code,{children:"&SYSTEM"}),": specifies the system, and (3) ",(0,i.jsx)(n.code,{children:"&ELECTRONS"}),":\nspecifies the algorithms used to solve the Kohn-Sham equation. There are two\nother ",(0,i.jsx)(n.code,{children:"NAMELISTS"}),": ",(0,i.jsx)(n.code,{children:"&IONS"})," and ",(0,i.jsx)(n.code,{children:"&CELLS"}),", which need to be specified depending on\nthe calculation."]}),"\n",(0,i.jsxs)(n.p,{children:["Three ",(0,i.jsx)(n.code,{children:"INPUT_CARDS"}),": ",(0,i.jsx)(n.code,{children:"ATOMIC_SPECIES"}),", ",(0,i.jsx)(n.code,{children:"ATOMIC_POSITIONS"}),", and ",(0,i.jsx)(n.code,{children:"K_POINTS"})," in\n",(0,i.jsx)(n.code,{children:"PWscf"})," are mandatory. There are few others that must be provided in certain\ncalculations."]}),"\n",(0,i.jsxs)(n.p,{children:["Below is our input file ",(0,i.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/tree/main/src/silicon",children:"pw.scf.silicon.in"})," for silicon in\nstandard diamond (FCC) structure. Note that Quantum ESPRESSO uses primitive unit\ncell when ",(0,i.jsx)(n.code,{children:"CELL_PARAMETERS"})," are not provided. One can use any other type of cell\ne.g., conventional unit cell or supercell by specifying corresponding\n",(0,i.jsx)(n.code,{children:"CELL_PARAMETERS"})," and ",(0,i.jsx)(n.code,{children:"ATOMIC_POSITIONS"}),".The input files are typically named\nwith ",(0,i.jsx)(n.code,{children:".in"})," prefix, while output files are named with ",(0,i.jsx)(n.code,{children:".out"})," prefix for their\neasier identification. The input parameters are organized in ",(0,i.jsx)(n.code,{children:"&namelists"}),"\nfollowed by their fields or cards. The ",(0,i.jsx)(n.code,{children:"&control"}),", ",(0,i.jsx)(n.code,{children:"&system"}),", and ",(0,i.jsx)(n.code,{children:"&electrons"}),"\nnamelists are required. There are also optional ",(0,i.jsx)(n.code,{children:"&cell"})," and ",(0,i.jsx)(n.code,{children:"&ions"}),", you must\nprovide them if your calculation require them. Most parameters in the\n",(0,i.jsx)(n.code,{children:"namelists"})," have default values (which may or may not suit your needs), however\nsome variables you must always provide. Comment lines can be added with lines\nstarting with a ",(0,i.jsx)(n.code,{children:"!"})," like in FORTRAN. Also, parameter names are not\ncase-sensitive as in FORTRAN, i.e., ",(0,i.jsx)(n.code,{children:"&control"})," and ",(0,i.jsx)(n.code,{children:"&CONTROL"})," are the same."]}),"\n","\n",(0,i.jsx)(o.A,{language:"bash",title:"src/silicon/pw.scf.silicon.in",showLineNumbers:!0,children:r}),"\n",(0,i.jsxs)(n.p,{children:["I am using the pseudo potential file (",(0,i.jsx)(n.code,{children:"Si.pz-vbc.UPF"}),") downloaded from ",(0,i.jsx)(n.a,{href:"https://www.quantum-espresso.org/pseudopotentials",children:"Quantum\nEspresso Website"}),"."]}),"\n",(0,i.jsxs)(n.p,{children:["You must read the ",(0,i.jsx)(n.strong,{children:"PWscf user manual"})," for in-depth understanding. Check the\n",(0,i.jsx)(n.code,{children:"qe-x.x/PW/Doc/"})," folder under your installation directory. Also see\n",(0,i.jsx)(n.code,{children:"INPUT_PW.html"})," describing various input parameters. PW stands for plane waves."]}),"\n",(0,i.jsxs)(n.p,{children:["Run ",(0,i.jsx)(n.code,{children:"pw.x"})," in self consistent mode for silicon."]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"pw.x < pw.scf.silicon.in > pw.scf.silicon.out\n# For parallel execution\nmpirun -np 4 pw.x -inp pw.scf.silicon.in > pw.scf.silicon.out\n"})}),"\n",(0,i.jsx)(n.admonition,{type:"note",children:(0,i.jsxs)(n.p,{children:["I have added the Quantum ESPRESSO executable directory to the ",(0,i.jsx)(n.code,{children:"PATH"})," environment\nvariable in bash/zsh profile, otherwise we have to type the full path of ",(0,i.jsx)(n.code,{children:"pw.x"}),"\nexecutable location."]})}),"\n",(0,i.jsxs)(n.p,{children:["Now let's look at the output file ",(0,i.jsx)(n.code,{children:"pw.scf.silicon.out"})," and see how the\nconvergence is reached:"]}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"grep -e 'total energy' -e estimate pw.scf.silicon.out\n"})}),"\n",(0,i.jsx)(n.p,{children:"and you should see something like this:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-fortran",children:" total energy = -15.85014573 Ry\n Harris-Foulkes estimate = -15.86899637 Ry\n estimated scf accuracy < 0.06093037 Ry\n total energy = -15.85194177 Ry\n Harris-Foulkes estimate = -15.85292281 Ry\n estimated scf accuracy < 0.00462014 Ry\n total energy = -15.85218359 Ry\n Harris-Foulkes estimate = -15.85220235 Ry\n estimated scf accuracy < 0.00011293 Ry\n! total energy = -15.85219789 Ry\n Harris-Foulkes estimate = -15.85219831 Ry\n estimated scf accuracy < 0.00000099 Ry\n The total energy is the sum of the following terms:\n"})}),"\n",(0,i.jsx)(n.p,{children:"It is important to note that the absolute value of DFT total energy is not with\nrespect to the vacuum reference, and depends on the chosen pseudopotential. The\nmeaningful measure is the difference in total energy, where various offsets\ncancel out."}),"\n",(0,i.jsx)(n.admonition,{type:"note",children:(0,i.jsxs)(n.p,{children:["In the above calculation, if you check the output file ",(0,i.jsx)(n.code,{children:"pw.scf.silicon.out"}),", you\nwill find: highest occupied, lowest unoccupied level (eV): 6.2117 6.8442.\nTherefore, the bandgap is 0.6325 eV, which is an underestimation of actual\nbandgap (1.12 eV)."]})}),"\n",(0,i.jsx)(n.admonition,{title:"Tips on convergence",type:"tip",children:(0,i.jsxs)(n.ol,{children:["\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsxs)(n.p,{children:["Reduce ",(0,i.jsx)(n.code,{children:"mixing_beta"})," value, especially if there is an oscillation around the\nconvergence energy."]}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"If it is a metallic system, use smearing and degauss. In this case, the SCF\naccuracy gradually goes down then suddenly increases (due to slight change in\nFermi energy highest occupied/ lowest unoccupied levels change)."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"Increase energy and charge density cutoffs (make sure they are sufficient)."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsx)(n.p,{children:"Certain pseudo potential files have issues, you may try with pseudo\npotentials from different libraries."}),"\n"]}),"\n",(0,i.jsxs)(n.li,{children:["\n",(0,i.jsxs)(n.p,{children:["Suggested values for the ",(0,i.jsx)(n.code,{children:"conv_thr"}),": for energy and eigenvalues (scf\ncalculation) 1.0d-7, for forces (relax calculation) 1.0d-8, for stress (vc-relax\ncalculation) 1.0d-9 Ry. For certain calculation convergence might be very slow\nfor the first iteration, one can start the calculation with a higher threshold,\nafter few iterations reduce it and restart the calculation."]}),"\n"]}),"\n"]})}),"\n",(0,i.jsx)(n.p,{children:"There are several other important information is printed on the output file.\nExchange correlation used in the calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"Exchange-correlation= SLA PZ NOGX NOGC\n"})}),"\n",(0,i.jsxs)(n.p,{children:["Where ",(0,i.jsx)(n.code,{children:"SLA"})," \u2192 Slater exchange; ",(0,i.jsx)(n.code,{children:"PZ"})," \u2192 Perdew-Zunger parametrization of the LDA;\n",(0,i.jsx)(n.code,{children:"NOGX"})," and ",(0,i.jsx)(n.code,{children:"NOGC"})," indicates that density gradients are not taken into account."]}),"\n",(0,i.jsx)(n.p,{children:"We can see the total number of plane waves (1067) uses in our calculation:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"Parallelization info\n--------------------\nsticks: dense smooth PW G-vecs: dense smooth PW\nMin 108 108 34 1489 1489 266\nMax 109 109 35 1492 1492 267\nSum 433 433 139 5961 5961 1067\n"})}),"\n",(0,i.jsx)(n.p,{children:"Number of Kohn-Sham states:"}),"\n",(0,i.jsx)(n.pre,{children:(0,i.jsx)(n.code,{className:"language-bash",children:"number of electrons = 8.00\nnumber of Kohn-Sham states= 8\n"})}),"\n",(0,i.jsx)(n.p,{children:"In our calculation we have specified the number of bands = 8. Otherwise, there\nwould be 4 bands for 8 electrons in case of non spin-polarized systems."}),"\n",(0,i.jsx)(n.h2,{id:"resources",children:"Resources"}),"\n",(0,i.jsxs)(n.ul,{children:["\n",(0,i.jsx)(n.li,{children:(0,i.jsx)(n.a,{href:"https://www.quantum-espresso.org/Doc/pw_user_guide/",children:"https://www.quantum-espresso.org/Doc/pw_user_guide/"})}),"\n",(0,i.jsxs)(n.li,{children:[(0,i.jsx)(n.a,{href:"https://www.materialscloud.org/work/tools/qeinputgenerator",children:"Quantum Espresso Input Generator"})," (can help creating QE input files)"]}),"\n"]})]})}function p(e={}){const{wrapper:n}={...(0,t.R)(),...e.components};return n?(0,i.jsx)(n,{...e,children:(0,i.jsx)(u,{...e})}):u(e)}}}]);
\ No newline at end of file
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+++ b/assets/js/6503d134.dc00c97e.js
@@ -1 +1 @@
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We need to\nprovide the crystal structure in order to calculate DFT. Crystal structures are\nwidely available in Crystallographic Information File (",(0,r.jsx)(s.code,{children:".CIF"}),") format. There are\nseveral databases where you can look for crystal structures."]}),"\n",(0,r.jsxs)(s.ul,{children:["\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://crystallography.net/cod/",children:"http://crystallography.net/cod/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://materialsproject.org",children:"https://materialsproject.org"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://mpds.io/",children:"https://mpds.io/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://icsd.fiz-karlsruhe.de/index.xhtml",children:"https://icsd.fiz-karlsruhe.de/index.xhtml"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://aflowlib.org/CrystalDatabase/",children:"http://aflowlib.org/CrystalDatabase/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://crystdb.nims.go.jp/crystdb/search-materials",children:"http://crystdb.nims.go.jp/crystdb/search-materials"})}),"\n"]}),"\n",(0,r.jsxs)(s.p,{children:["In Quantum Espresso, the structure information is provided by ",(0,r.jsx)(s.code,{children:"ibrav"})," number,\nand corresponding ",(0,r.jsx)(s.code,{children:"celldm"})," values or lattice constants and cosines of angle\nbetween the axes. 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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9083],{7665:(e,s,t)=>{t.r(s),t.d(s,{assets:()=>a,contentTitle:()=>l,default:()=>h,frontMatter:()=>i,metadata:()=>c,toc:()=>d});var r=t(4848),n=t(8453);const i={title:"Crystal structure",keywords:["Crystal structure","Crystal structure visualization","Vesta","Finding crystal structure","cif2cell","Xcrysdens","QE input generator","Supercell construction"]},l=void 0,c={id:"setup/crystal-structure",title:"Crystal structure",description:"Structure databases",source:"@site/docs/setup/crystal-structure.md",sourceDirName:"setup",slug:"/setup/crystal-structure",permalink:"/espresso/setup/crystal-structure",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/crystal-structure.md",tags:[],version:"current",frontMatter:{title:"Crystal structure",keywords:["Crystal structure","Crystal structure visualization","Vesta","Finding crystal structure","cif2cell","Xcrysdens","QE input generator","Supercell construction"]},sidebar:"docs",previous:{title:"Jupyter notebooks",permalink:"/espresso/setup/jupyter"},next:{title:"Pseudo potentials",permalink:"/espresso/setup/pseudo-potential"}},a={},d=[{value:"Structure databases",id:"structure-databases",level:2},{value:"Useful tools:",id:"useful-tools",level:2},{value:"Xcrysdens",id:"xcrysdens",level:3},{value:"QE Input generator",id:"qe-input-generator",level:3},{value:"Resources",id:"resources",level:2}];function o(e){const s={a:"a",admonition:"admonition",code:"code",em:"em",h2:"h2",h3:"h3",li:"li",p:"p",pre:"pre",strong:"strong",table:"table",tbody:"tbody",td:"td",th:"th",thead:"thead",tr:"tr",ul:"ul",...(0,n.R)(),...e.components};return(0,r.jsxs)(r.Fragment,{children:[(0,r.jsx)(s.h2,{id:"structure-databases",children:"Structure databases"}),"\n",(0,r.jsxs)(s.p,{children:["Density functional theory (DFT) calculations are ",(0,r.jsx)(s.em,{children:"ab-initio"})," meaning the\ncalculation is done from the scratch based on given input parameters. We need to\nprovide the crystal structure in order to calculate DFT. Crystal structures are\nwidely available in Crystallographic Information File (",(0,r.jsx)(s.code,{children:".CIF"}),") format. There are\nseveral databases where you can look for crystal structures."]}),"\n",(0,r.jsxs)(s.ul,{children:["\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://crystallography.net/cod/",children:"http://crystallography.net/cod/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://materialsproject.org",children:"https://materialsproject.org"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://mpds.io/",children:"https://mpds.io/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://icsd.fiz-karlsruhe.de/index.xhtml",children:"https://icsd.fiz-karlsruhe.de/index.xhtml"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://aflowlib.org/CrystalDatabase/",children:"http://aflowlib.org/CrystalDatabase/"})}),"\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"http://crystdb.nims.go.jp/crystdb/search-materials",children:"http://crystdb.nims.go.jp/crystdb/search-materials"})}),"\n"]}),"\n",(0,r.jsxs)(s.p,{children:["In Quantum Espresso, the structure information is provided by ",(0,r.jsx)(s.code,{children:"ibrav"})," number,\nand corresponding ",(0,r.jsx)(s.code,{children:"celldm"})," values or lattice constants and cosines of angle\nbetween the axes. It is also possible to set ",(0,r.jsx)(s.code,{children:"ibrav=0"})," and provide lattice\nvectors in ",(0,r.jsx)(s.code,{children:"CELL_PARAMETERS"}),"."]}),"\n",(0,r.jsx)(s.admonition,{type:"danger",children:(0,r.jsxs)(s.p,{children:["When set ",(0,r.jsx)(s.code,{children:"ibrav=0"}),", the lattice vectors must be provided with sufficiently large\nnumber of decimal accuracy, otherwise symmetry detection may fail and strange\nproblems may arrise."]})}),"\n",(0,r.jsxs)(s.p,{children:[(0,r.jsx)(s.code,{children:"ibrav"})," numbers for different lattice types:"]}),"\n",(0,r.jsxs)(s.table,{children:[(0,r.jsx)(s.thead,{children:(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.th,{children:(0,r.jsx)(s.code,{children:"ibrav"})}),(0,r.jsx)(s.th,{children:"Lattice type"})]})}),(0,r.jsxs)(s.tbody,{children:[(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"1"}),(0,r.jsx)(s.td,{children:"Simple cubic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"2"}),(0,r.jsx)(s.td,{children:"Face centered cubic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"3,-3"}),(0,r.jsx)(s.td,{children:"Body centered cubic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"4"}),(0,r.jsx)(s.td,{children:"Hexagonal"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"5"}),(0,r.jsx)(s.td,{children:"Trigonal with c as 3-fold axis"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"-5"}),(0,r.jsx)(s.td,{children:"Trigonal with <111> as 3-fold axis"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"6"}),(0,r.jsx)(s.td,{children:"Simple tetragonal"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"7"}),(0,r.jsx)(s.td,{children:"Centered tetragonal"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"8"}),(0,r.jsx)(s.td,{children:"Simple orthorhombic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"9,-9,91"}),(0,r.jsx)(s.td,{children:"One-face centered orthorhombic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"10"}),(0,r.jsx)(s.td,{children:"Face centered orthorhombic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"11"}),(0,r.jsx)(s.td,{children:"Body centered orthorhombic"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"12"}),(0,r.jsx)(s.td,{children:"Simple monoclinic, c unique"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"-12"}),(0,r.jsx)(s.td,{children:"Simple monoclinic, b unique"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"13"}),(0,r.jsx)(s.td,{children:"One base centered monoclinic, c unique"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"-13"}),(0,r.jsx)(s.td,{children:"One base centered monoclinic, b unique"})]}),(0,r.jsxs)(s.tr,{children:[(0,r.jsx)(s.td,{children:"14"}),(0,r.jsx)(s.td,{children:"Triclinic"})]})]})]}),"\n",(0,r.jsx)(s.h2,{id:"useful-tools",children:"Useful tools:"}),"\n",(0,r.jsxs)(s.p,{children:[(0,r.jsx)(s.strong,{children:"Vesta"})," - ",(0,r.jsx)(s.a,{href:"https://jp-minerals.org/vesta/en/",children:"https://jp-minerals.org/vesta/en/"}),". It helps you visualize crystal structure,\ncreate and modify supercells, crystal structures, and many other useful\nfunctionalities."]}),"\n",(0,r.jsxs)(s.p,{children:["We can prepare our Quantum Espresso input file using ",(0,r.jsx)(s.strong,{children:"cif2cell"})," utility. If\nyou do not have ",(0,r.jsx)(s.strong,{children:"cif2cell"})," installed, you can use ",(0,r.jsx)(s.strong,{children:"pip"})," to install:"]}),"\n",(0,r.jsx)(s.pre,{children:(0,r.jsx)(s.code,{className:"language-bash",children:"sudo pip3 install cif2cell\n"})}),"\n",(0,r.jsxs)(s.p,{children:["You may need to add it to the path in your ",(0,r.jsx)(s.code,{children:".bashrc"})," manually:"]}),"\n",(0,r.jsx)(s.pre,{children:(0,r.jsx)(s.code,{className:"language-bash",children:'export PATH="/home/pranab/.local/lib/python3.8/site-packages/:$PATH"\n'})}),"\n",(0,r.jsx)(s.p,{children:"Running cif2cell command:"}),"\n",(0,r.jsx)(s.pre,{children:(0,r.jsx)(s.code,{className:"language-bash",children:"cif2cell file.cif -p quantum-espresso -o inputfile.in\n"})}),"\n",(0,r.jsx)(s.h3,{id:"xcrysdens",children:"Xcrysdens"}),"\n",(0,r.jsxs)(s.p,{children:["You can explore the crystal structure, find out k-path and many more using\n",(0,r.jsx)(s.strong,{children:"Xcrysdens"})," application - ",(0,r.jsx)(s.a,{href:"http://www.xcrysden.org",children:"http://www.xcrysden.org"})]}),"\n",(0,r.jsx)(s.p,{children:"For certain functionality, Xcrysdens requires basic calculator program. On\nUbuntu/ Debian:"}),"\n",(0,r.jsx)(s.pre,{children:(0,r.jsx)(s.code,{className:"language-bash",children:"sudo apt update\nsudo apt install bc xcrysden\n"})}),"\n",(0,r.jsx)(s.p,{children:"Manual installation:"}),"\n",(0,r.jsx)(s.pre,{children:(0,r.jsx)(s.code,{className:"language-bash",children:"# install dependencies\nsudo apt install --no-install-recommends bc tk libglu1-mesa libtogl2 \\\n libfftw3-3 libxmu6 imagemagick openbabel libgfortran5\n\n# download the latest version of xcrysden and extract\nwget http://www.xcrysden.org/download/xcrysden-1.6.2-linux_x86_64-shared.tar.gz\ntar -zxvf xcrysden-1.6.2-linux_x86_64-shared.tar.gz\n\n# launch (provided you extracted under your home directory)\n~/xcrysden-1.6.2-bin-shared/xcrysden\n"})}),"\n",(0,r.jsxs)(s.p,{children:["If you are on WSL, you need to install X-server (X-ming for Windows) on the host\nand set ",(0,r.jsx)(s.code,{children:"export DISPLAY=:0"})," in your WSL instance."]}),"\n",(0,r.jsx)(s.h3,{id:"qe-input-generator",children:"QE Input generator"}),"\n",(0,r.jsxs)(s.p,{children:["You can generate ",(0,r.jsx)(s.strong,{children:"PWscf"})," input files using tools in this website as well\n",(0,r.jsx)(s.a,{href:"https://www.materialscloud.org/work/tools/qeinputgenerator",children:"https://www.materialscloud.org/work/tools/qeinputgenerator"})]}),"\n",(0,r.jsxs)(s.p,{children:["The same website also has a tool for k-path visualization and generation\n",(0,r.jsx)(s.a,{href:"https://www.materialscloud.org/work/tools/seekpath",children:"https://www.materialscloud.org/work/tools/seekpath"})]}),"\n",(0,r.jsx)(s.h2,{id:"resources",children:"Resources"}),"\n",(0,r.jsxs)(s.ul,{children:["\n",(0,r.jsx)(s.li,{children:(0,r.jsx)(s.a,{href:"https://www.youtube.com/watch?v=Jk0QUB1fkMU",children:"Supercell construction using Vesta"})}),"\n"]})]})}function h(e={}){const{wrapper:s}={...(0,n.R)(),...e.components};return s?(0,r.jsx)(s,{...e,children:(0,r.jsx)(o,{...e})}):o(e)}},8453:(e,s,t)=>{t.d(s,{R:()=>l,x:()=>c});var r=t(6540);const n={},i=r.createContext(n);function l(e){const s=r.useContext(i);return r.useMemo((function(){return"function"==typeof e?e(s):{...s,...e}}),[s,e])}function c(e){let s;return s=e.disableParentContext?"function"==typeof e.components?e.components(n):e.components||n:l(e.components),r.createElement(i.Provider,{value:s},e.children)}}}]);
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index ed6b094e..00000000
--- a/assets/js/682b01ab.b1415993.js
+++ /dev/null
@@ -1 +0,0 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[5377],{1698:s=>{s.exports=JSON.parse('{"title":"Hands-on","slug":"/category/hands-on","permalink":"/espresso/category/hands-on","navigation":{"previous":{"title":"Wannier basis","permalink":"/espresso/theory/wannier"},"next":{"title":"SCF calculation","permalink":"/espresso/hands-on/scf"}}}')}}]);
\ No newline at end of file
diff --git a/assets/js/803d9898.cea8d9c6.js b/assets/js/803d9898.c02b4529.js
similarity index 99%
rename from assets/js/803d9898.cea8d9c6.js
rename to assets/js/803d9898.c02b4529.js
index 322c7f14..0c908abe 100644
--- a/assets/js/803d9898.cea8d9c6.js
+++ b/assets/js/803d9898.c02b4529.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[4366],{5578:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>p,contentTitle:()=>d,default:()=>f,frontMatter:()=>c,metadata:()=>h,toc:()=>u});var t=s(4848),a=s(8453),i=s(1432);const o="&CONTROL\n calculation = 'scf',\n restart_mode = 'from_scratch',\n prefix = 'silicon',\n outdir = './tmp/'\n pseudo_dir = '../pseudos/'\n verbosity = 'high'\n/\n\n&SYSTEM\n ibrav = 2,\n celldm(1) = 10.2076,\n nat = 2,\n ntyp = 1,\n ecutwfc = 50,\n ecutrho = 400,\n nbnd = 8,\n! occupations = 'smearing',\n! smearing = 'gaussian',\n! degauss = 0.005\n/\n\n&ELECTRONS\n conv_thr = 1e-8,\n mixing_beta = 0.6\n/\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.0 0.0 0.0\n Si 0.25 0.25 0.25\n\nK_POINTS (automatic)\n 8 8 8 0 0 0\n",r="&control\n calculation = 'bands',\n restart_mode = 'from_scratch',\n prefix = 'silicon',\n outdir = './tmp/'\n pseudo_dir = '../pseudos/'\n verbosity = 'high'\n/\n\n&system\n ibrav = 2,\n celldm(1) = 10.2076,\n nat = 2,\n ntyp = 1,\n ecutwfc = 50,\n ecutrho = 400,\n nbnd = 8\n /\n\n&electrons\n conv_thr = 1e-8,\n mixing_beta = 0.6\n /\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.00 0.00 0.00\n Si 0.25 0.25 0.25\n\nK_POINTS {crystal_b}\n5\n 0.0000 0.5000 0.0000 20 !L\n 0.0000 0.0000 0.0000 30 !G\n -0.500 0.0000 -0.500 10 !X\n -0.375 0.2500 -0.375 30 !U\n 0.0000 0.0000 0.0000 20 !G\n",l="&BANDS\n prefix = 'silicon'\n outdir = './tmp/'\n filband = 'si_bands.dat'\n/\n",c={title:"Bandstructure Calculation",sidebar_label:"Bandstructure"},d=void 0,h={id:"hands-on/bands",title:"Bandstructure Calculation",description:"Before we can run bands calculation, we need to perform single-point [self",source:"@site/docs/hands-on/bands.mdx",sourceDirName:"hands-on",slug:"/hands-on/bands",permalink:"/espresso/hands-on/bands",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/bands.mdx",tags:[],version:"current",frontMatter:{title:"Bandstructure Calculation",sidebar_label:"Bandstructure"},sidebar:"docs",previous:{title:"DOS calculation",permalink:"/espresso/hands-on/dos"},next:{title:"Al (metal)",permalink:"/espresso/hands-on/aluminum"}},p={},u=[{value:"Note on bandgap",id:"note-on-bandgap",level:2},{value:"Resources",id:"resources",level:2}];function m(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",em:"em",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",ol:"ol",p:"p",pre:"pre",section:"section",semantics:"semantics",span:"span",strong:"strong",sup:"sup",ul:"ul",...(0,a.R)(),...n.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsxs)(e.p,{children:["Before we can run ",(0,t.jsx)(e.code,{children:"bands"})," calculation, we need to perform single-point ",(0,t.jsx)(e.a,{href:"scf",children:"self\nconsistent field calculation"}),". We have our input ",(0,t.jsx)(e.code,{children:"scf"})," file with some new\nparameters:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pw.scf.silicon_bands.in",showLineNumbers:!0,children:o}),"\n",(0,t.jsxs)(e.p,{children:["Run the ",(0,t.jsx)(e.code,{children:"scf"})," calculation:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.scf.silicon_bands.in > pw.scf.silicon_bands.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["Next step is our band calculation (non-self consistent field) calculation. The\n",(0,t.jsx)(e.code,{children:"bands"})," calculation is ",(0,t.jsx)(e.em,{children:"non self-consistent"})," and reads/uses the ground state\nelectron density, Hartree, exchange and correlation potentials obtained in the\nprevious step (scf calculation). In case of non self-consistent calculation, the\n",(0,t.jsx)(e.strong,{children:"pw.x"})," program determines the Kohn-Sham eigenfunction and eigenvalues without\nupdating Kohn-Sham Hamiltonian at every iteration. We need to specify the\nk-points for which we want to calculate the eigenvalues. You may use the\n",(0,t.jsx)(e.a,{href:"https://www.materialscloud.org/work/tools/seekpath",children:"See-K-path tool by materials cloud"})," to visualize the K-path. We\ncan specify ",(0,t.jsx)(e.code,{children:"nbnd"}),", by default it calculates half the number of valence\nelectrons, i.e., only the occupied ground state bands. Usually we are interested\nalso in the unoccupied bands above the Fermi energy. Number of occupied bands\ncan be found in the ",(0,t.jsx)(e.code,{children:"scf"})," output as number of Kohn-Sham states. Below is a\nsample input file for the band calculation:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pw.bands.silicon.in",showLineNumbers:!0,children:r}),"\n",(0,t.jsxs)(e.p,{children:["Run ",(0,t.jsx)(e.code,{children:"pw.x"})," with ",(0,t.jsx)(e.code,{children:"bands"})," calculation input file:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.bands.silicon.in > pw.bands.silicon.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["After the bands calculation is performed, we need some postprocessing using\n",(0,t.jsx)(e.code,{children:"bands.x"})," utility in order to obtain the data in more usable format. Input file\nfor ",(0,t.jsx)(e.code,{children:"bands.x"})," postprocessing:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pp.bands.silicon.in",showLineNumbers:!0,children:l}),"\n",(0,t.jsxs)(e.p,{children:["Run ",(0,t.jsx)(e.code,{children:"bands.x"})," from post processing (PP) module:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"bands.x < pp.bands.silicon.in > pp.bands.silicon.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["Finally, we run ",(0,t.jsx)(e.code,{children:"plotband.x"})," to visualize bandstructure. We can either run it\ninteractively (as described below) or provide an input file. In order to run\ninteractively, type ",(0,t.jsx)(e.code,{children:"plotband.x"})," in your terminal."]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:" Input file > si_bands.dat\nReading 8 bands at 91 k-points\nRange: -5.8300 16.3420eV Emin, Emax > -6, 16\nhigh-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000\nhigh-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660\nhigh-symmetry point: 1.0000 0.0000 0.0000 x coordinate 1.8660\nhigh-symmetry point: 1.0000 0.2500 0.2500 x coordinate 2.2196\nhigh-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802\noutput file (gnuplot/xmgr) > si_bands.gnuplot\nbands in gnuplot/xmgr format written to file si_bands.gnuplot\n\n\noutput file (ps) > si_bands.ps\nEfermi > 6.6416\ndeltaE, reference E (for tics) 4, 0\nbands in PostScript format written to file si_bands.ps\n"})}),"\n",(0,t.jsxs)(e.p,{children:["You will have ",(0,t.jsx)(e.code,{children:"si_bands.ps"})," with band diagram. Alternatively, you can use your\nfavorite plotting program to make the plots. Below is an example of using Python\nmatplotlib."]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-python",metastring:'title="notebooks/si-bands.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\nplt.rcParams[\"figure.dpi\"]=150\nplt.rcParams[\"figure.facecolor\"]=\"white\"\nplt.rcParams[\"figure.figsize\"]=(8, 6)\n\n# load data\ndata = np.loadtxt('../src/silicon/si_bands.dat.gnu')\n\nk = np.unique(data[:, 0])\nbands = np.reshape(data[:, 1], (-1, len(k)))\n\nfor band in range(len(bands)):\n plt.plot(k, bands[band, :], linewidth=1, alpha=0.5, color='k')\nplt.xlim(min(k), max(k))\n\n# Fermi energy\nplt.axhline(6.6416, linestyle=(0, (5, 5)), linewidth=0.75, color='k', alpha=0.5)\n# High symmetry k-points (check bands_pp.out)\nplt.axvline(0.8660, linewidth=0.75, color='k', alpha=0.5)\nplt.axvline(1.8660, linewidth=0.75, color='k', alpha=0.5)\nplt.axvline(2.2196, linewidth=0.75, color='k', alpha=0.5)\n# text labels\nplt.xticks(ticks= [0, 0.8660, 1.8660, 2.2196, 3.2802], \\\n labels=['L', '$\\Gamma$', 'X', 'U', '$\\Gamma$'])\nplt.ylabel(\"Energy (eV)\")\nplt.text(2.3, 5.6, 'Fermi energy', fontsize= small)\nplt.show()\n"})}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:s(6275).A}),(0,t.jsx)("img",{src:s(5234).A,alt:"silicon-bands"})]}),"\n",(0,t.jsxs)(e.admonition,{type:"info",children:[(0,t.jsxs)(e.p,{children:["The ",(0,t.jsx)(e.code,{children:"k"})," values corresponding to high symmetry points (such as ",(0,t.jsxs)(e.span,{className:"katex",children:[(0,t.jsx)(e.span,{className:"katex-mathml",children:(0,t.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,t.jsxs)(e.semantics,{children:[(0,t.jsx)(e.mrow,{children:(0,t.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,t.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,t.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,t.jsxs)(e.span,{className:"base",children:[(0,t.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,t.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]}),", X, U, L)\nwhich we need to label in our band diagram, can be found in the post-processing\noutput file (",(0,t.jsx)(e.code,{children:"si_bands_pp.out"}),")."]}),(0,t.jsxs)(e.p,{children:["Bandgap value can be determined from the highest occupied, lowest unoccupied\nlevel values printed in ",(0,t.jsx)(e.code,{children:"scf"})," calculation output."]})]}),"\n",(0,t.jsx)(e.h2,{id:"note-on-bandgap",children:"Note on bandgap"}),"\n",(0,t.jsx)(e.p,{children:"Usually, band gaps computed using common exchange-correction functionals such as\nLDA or GGA are severely underestimated compared to actual experimental values.\nThis discrepancy is mainly due to (1) approximations used in the exchange\ncorrection functional and (2) a derivative discontinuity term, originating from\nthe density functional being discontinuous with the total number of electrons in\nthe system. The second contribution is larger contributor to the error. It can\nbe partly addressed by a variety of techniques such as the GW approximation."}),"\n",(0,t.jsxs)(e.p,{children:["Strategies to improve band gap prediction at moderate to low computational cost\nnow been developed by several groups, including Chan and Ceder (delta-sol)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-1",id:"user-content-fnref-1","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"1"})}),",\nHeyd et al. (hybrid functionals)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-2",id:"user-content-fnref-2","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"2"})}),", and Setyawan et al. (empirical fits)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-3",id:"user-content-fnref-3","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"3"})}),"."]}),"\n",(0,t.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,t.jsxs)(e.ul,{children:["\n",(0,t.jsx)(e.li,{children:(0,t.jsx)(e.a,{href:"https://docs.materialsproject.org/methodology/materials-methodology/electronic-structure#accuracy-of-band-structures",children:"https://docs.materialsproject.org/methodology/materials-methodology/electronic-structure#accuracy-of-band-structures"})}),"\n",(0,t.jsx)(e.li,{children:(0,t.jsx)(e.a,{href:"https://www.materialscloud.org/work/tools/seekpath",children:"See K-pat online tool"})}),"\n"]}),"\n","\n",(0,t.jsxs)(e.section,{"data-footnotes":!0,className:"footnotes",children:[(0,t.jsx)(e.h2,{className:"sr-only",id:"footnote-label",children:"Footnotes"}),"\n",(0,t.jsxs)(e.ol,{children:["\n",(0,t.jsxs)(e.li,{id:"user-content-fn-1",children:["\n",(0,t.jsxs)(e.p,{children:["M. Chan, G. Ceder, Efficient Band Gap Predictions for Solids, Physical\nReview Letters 19 (2010) ",(0,t.jsx)(e.a,{href:"https://doi.org/10.1103/PhysRevLett.105.196403",children:"https://doi.org/10.1103/PhysRevLett.105.196403"})," ",(0,t.jsx)(e.a,{href:"#user-content-fnref-1","data-footnote-backref":"","aria-label":"Back to reference 1",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n",(0,t.jsxs)(e.li,{id:"user-content-fn-2",children:["\n",(0,t.jsxs)(e.p,{children:["J. Heyd, J.E. Peralta, G.E. Scuseria, R.L. Martin, Energy band gaps and\nlattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid\nfunctional, Journal of Chemical Physics 123 (2005)\n",(0,t.jsx)(e.a,{href:"https://doi.org/10.1063/1.2085170",children:"https://doi.org/10.1063/1.2085170"})," ",(0,t.jsx)(e.a,{href:"#user-content-fnref-2","data-footnote-backref":"","aria-label":"Back to reference 2",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n",(0,t.jsxs)(e.li,{id:"user-content-fn-3",children:["\n",(0,t.jsxs)(e.p,{children:["W. Setyawan, R.M. Gaume, S. Lam, R. Feigelson, S. Curtarolo,\nHigh-throughput combinatorial database of electronic band structures for\ninorganic scintillator materials., ACS Combinatorial Science. (2011)\n",(0,t.jsx)(e.a,{href:"https://doi.org/10.1021/co200012w",children:"https://doi.org/10.1021/co200012w"}),". ",(0,t.jsx)(e.a,{href:"#user-content-fnref-3","data-footnote-backref":"","aria-label":"Back to reference 3",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n"]}),"\n"]})]})}function f(n={}){const{wrapper:e}={...(0,a.R)(),...n.components};return e?(0,t.jsx)(e,{...n,children:(0,t.jsx)(m,{...n})}):m(n)}},5234:(n,e,s)=>{s.d(e,{A:()=>t});const t=s.p+"assets/images/silicon-bands-56f3d9af6b5d86ba5da780cbf6801b4a.png"},6275:(n,e,s)=>{s.d(e,{A:()=>t});const t=s.p+"assets/images/silicon-bands-a1a2786319101829eb5f78f018f412a4.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[4366],{6649:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>p,contentTitle:()=>d,default:()=>f,frontMatter:()=>c,metadata:()=>h,toc:()=>u});var t=s(4848),a=s(8453),i=s(1432);const o="&CONTROL\n calculation = 'scf',\n restart_mode = 'from_scratch',\n prefix = 'silicon',\n outdir = './tmp/'\n pseudo_dir = '../pseudos/'\n verbosity = 'high'\n/\n\n&SYSTEM\n ibrav = 2,\n celldm(1) = 10.2076,\n nat = 2,\n ntyp = 1,\n ecutwfc = 50,\n ecutrho = 400,\n nbnd = 8,\n! occupations = 'smearing',\n! smearing = 'gaussian',\n! degauss = 0.005\n/\n\n&ELECTRONS\n conv_thr = 1e-8,\n mixing_beta = 0.6\n/\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.0 0.0 0.0\n Si 0.25 0.25 0.25\n\nK_POINTS (automatic)\n 8 8 8 0 0 0\n",r="&control\n calculation = 'bands',\n restart_mode = 'from_scratch',\n prefix = 'silicon',\n outdir = './tmp/'\n pseudo_dir = '../pseudos/'\n verbosity = 'high'\n/\n\n&system\n ibrav = 2,\n celldm(1) = 10.2076,\n nat = 2,\n ntyp = 1,\n ecutwfc = 50,\n ecutrho = 400,\n nbnd = 8\n /\n\n&electrons\n conv_thr = 1e-8,\n mixing_beta = 0.6\n /\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.00 0.00 0.00\n Si 0.25 0.25 0.25\n\nK_POINTS {crystal_b}\n5\n 0.0000 0.5000 0.0000 20 !L\n 0.0000 0.0000 0.0000 30 !G\n -0.500 0.0000 -0.500 10 !X\n -0.375 0.2500 -0.375 30 !U\n 0.0000 0.0000 0.0000 20 !G\n",l="&BANDS\n prefix = 'silicon'\n outdir = './tmp/'\n filband = 'si_bands.dat'\n/\n",c={title:"Bandstructure Calculation",sidebar_label:"Bandstructure"},d=void 0,h={id:"hands-on/bands",title:"Bandstructure Calculation",description:"Before we can run bands calculation, we need to perform single-point [self",source:"@site/docs/hands-on/bands.mdx",sourceDirName:"hands-on",slug:"/hands-on/bands",permalink:"/espresso/hands-on/bands",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/bands.mdx",tags:[],version:"current",frontMatter:{title:"Bandstructure Calculation",sidebar_label:"Bandstructure"},sidebar:"docs",previous:{title:"DOS calculation",permalink:"/espresso/hands-on/dos"},next:{title:"Al (metal)",permalink:"/espresso/hands-on/aluminum"}},p={},u=[{value:"Note on bandgap",id:"note-on-bandgap",level:2},{value:"Resources",id:"resources",level:2}];function m(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",em:"em",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",ol:"ol",p:"p",pre:"pre",section:"section",semantics:"semantics",span:"span",strong:"strong",sup:"sup",ul:"ul",...(0,a.R)(),...n.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsxs)(e.p,{children:["Before we can run ",(0,t.jsx)(e.code,{children:"bands"})," calculation, we need to perform single-point ",(0,t.jsx)(e.a,{href:"scf",children:"self\nconsistent field calculation"}),". We have our input ",(0,t.jsx)(e.code,{children:"scf"})," file with some new\nparameters:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pw.scf.silicon_bands.in",showLineNumbers:!0,children:o}),"\n",(0,t.jsxs)(e.p,{children:["Run the ",(0,t.jsx)(e.code,{children:"scf"})," calculation:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.scf.silicon_bands.in > pw.scf.silicon_bands.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["Next step is our band calculation (non-self consistent field) calculation. The\n",(0,t.jsx)(e.code,{children:"bands"})," calculation is ",(0,t.jsx)(e.em,{children:"non self-consistent"})," and reads/uses the ground state\nelectron density, Hartree, exchange and correlation potentials obtained in the\nprevious step (scf calculation). In case of non self-consistent calculation, the\n",(0,t.jsx)(e.strong,{children:"pw.x"})," program determines the Kohn-Sham eigenfunction and eigenvalues without\nupdating Kohn-Sham Hamiltonian at every iteration. We need to specify the\nk-points for which we want to calculate the eigenvalues. You may use the\n",(0,t.jsx)(e.a,{href:"https://www.materialscloud.org/work/tools/seekpath",children:"See-K-path tool by materials cloud"})," to visualize the K-path. We\ncan specify ",(0,t.jsx)(e.code,{children:"nbnd"}),", by default it calculates half the number of valence\nelectrons, i.e., only the occupied ground state bands. Usually we are interested\nalso in the unoccupied bands above the Fermi energy. Number of occupied bands\ncan be found in the ",(0,t.jsx)(e.code,{children:"scf"})," output as number of Kohn-Sham states. Below is a\nsample input file for the band calculation:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pw.bands.silicon.in",showLineNumbers:!0,children:r}),"\n",(0,t.jsxs)(e.p,{children:["Run ",(0,t.jsx)(e.code,{children:"pw.x"})," with ",(0,t.jsx)(e.code,{children:"bands"})," calculation input file:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.bands.silicon.in > pw.bands.silicon.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["After the bands calculation is performed, we need some postprocessing using\n",(0,t.jsx)(e.code,{children:"bands.x"})," utility in order to obtain the data in more usable format. Input file\nfor ",(0,t.jsx)(e.code,{children:"bands.x"})," postprocessing:"]}),"\n","\n",(0,t.jsx)(i.A,{language:"bash",title:"src/silicon/pp.bands.silicon.in",showLineNumbers:!0,children:l}),"\n",(0,t.jsxs)(e.p,{children:["Run ",(0,t.jsx)(e.code,{children:"bands.x"})," from post processing (PP) module:"]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:"bands.x < pp.bands.silicon.in > pp.bands.silicon.out\n"})}),"\n",(0,t.jsxs)(e.p,{children:["Finally, we run ",(0,t.jsx)(e.code,{children:"plotband.x"})," to visualize bandstructure. We can either run it\ninteractively (as described below) or provide an input file. In order to run\ninteractively, type ",(0,t.jsx)(e.code,{children:"plotband.x"})," in your terminal."]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-bash",children:" Input file > si_bands.dat\nReading 8 bands at 91 k-points\nRange: -5.8300 16.3420eV Emin, Emax > -6, 16\nhigh-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000\nhigh-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660\nhigh-symmetry point: 1.0000 0.0000 0.0000 x coordinate 1.8660\nhigh-symmetry point: 1.0000 0.2500 0.2500 x coordinate 2.2196\nhigh-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802\noutput file (gnuplot/xmgr) > si_bands.gnuplot\nbands in gnuplot/xmgr format written to file si_bands.gnuplot\n\n\noutput file (ps) > si_bands.ps\nEfermi > 6.6416\ndeltaE, reference E (for tics) 4, 0\nbands in PostScript format written to file si_bands.ps\n"})}),"\n",(0,t.jsxs)(e.p,{children:["You will have ",(0,t.jsx)(e.code,{children:"si_bands.ps"})," with band diagram. Alternatively, you can use your\nfavorite plotting program to make the plots. Below is an example of using Python\nmatplotlib."]}),"\n",(0,t.jsx)(e.pre,{children:(0,t.jsx)(e.code,{className:"language-python",metastring:'title="notebooks/si-bands.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\nplt.rcParams[\"figure.dpi\"]=150\nplt.rcParams[\"figure.facecolor\"]=\"white\"\nplt.rcParams[\"figure.figsize\"]=(8, 6)\n\n# load data\ndata = np.loadtxt('../src/silicon/si_bands.dat.gnu')\n\nk = np.unique(data[:, 0])\nbands = np.reshape(data[:, 1], (-1, len(k)))\n\nfor band in range(len(bands)):\n plt.plot(k, bands[band, :], linewidth=1, alpha=0.5, color='k')\nplt.xlim(min(k), max(k))\n\n# Fermi energy\nplt.axhline(6.6416, linestyle=(0, (5, 5)), linewidth=0.75, color='k', alpha=0.5)\n# High symmetry k-points (check bands_pp.out)\nplt.axvline(0.8660, linewidth=0.75, color='k', alpha=0.5)\nplt.axvline(1.8660, linewidth=0.75, color='k', alpha=0.5)\nplt.axvline(2.2196, linewidth=0.75, color='k', alpha=0.5)\n# text labels\nplt.xticks(ticks= [0, 0.8660, 1.8660, 2.2196, 3.2802], \\\n labels=['L', '$\\Gamma$', 'X', 'U', '$\\Gamma$'])\nplt.ylabel(\"Energy (eV)\")\nplt.text(2.3, 5.6, 'Fermi energy', fontsize= small)\nplt.show()\n"})}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:s(6275).A}),(0,t.jsx)("img",{src:s(5234).A,alt:"silicon-bands"})]}),"\n",(0,t.jsxs)(e.admonition,{type:"info",children:[(0,t.jsxs)(e.p,{children:["The ",(0,t.jsx)(e.code,{children:"k"})," values corresponding to high symmetry points (such as ",(0,t.jsxs)(e.span,{className:"katex",children:[(0,t.jsx)(e.span,{className:"katex-mathml",children:(0,t.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,t.jsxs)(e.semantics,{children:[(0,t.jsx)(e.mrow,{children:(0,t.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,t.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,t.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,t.jsxs)(e.span,{className:"base",children:[(0,t.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,t.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]}),", X, U, L)\nwhich we need to label in our band diagram, can be found in the post-processing\noutput file (",(0,t.jsx)(e.code,{children:"si_bands_pp.out"}),")."]}),(0,t.jsxs)(e.p,{children:["Bandgap value can be determined from the highest occupied, lowest unoccupied\nlevel values printed in ",(0,t.jsx)(e.code,{children:"scf"})," calculation output."]})]}),"\n",(0,t.jsx)(e.h2,{id:"note-on-bandgap",children:"Note on bandgap"}),"\n",(0,t.jsx)(e.p,{children:"Usually, band gaps computed using common exchange-correction functionals such as\nLDA or GGA are severely underestimated compared to actual experimental values.\nThis discrepancy is mainly due to (1) approximations used in the exchange\ncorrection functional and (2) a derivative discontinuity term, originating from\nthe density functional being discontinuous with the total number of electrons in\nthe system. The second contribution is larger contributor to the error. It can\nbe partly addressed by a variety of techniques such as the GW approximation."}),"\n",(0,t.jsxs)(e.p,{children:["Strategies to improve band gap prediction at moderate to low computational cost\nnow been developed by several groups, including Chan and Ceder (delta-sol)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-1",id:"user-content-fnref-1","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"1"})}),",\nHeyd et al. (hybrid functionals)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-2",id:"user-content-fnref-2","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"2"})}),", and Setyawan et al. (empirical fits)",(0,t.jsx)(e.sup,{children:(0,t.jsx)(e.a,{href:"#user-content-fn-3",id:"user-content-fnref-3","data-footnote-ref":!0,"aria-describedby":"footnote-label",children:"3"})}),"."]}),"\n",(0,t.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,t.jsxs)(e.ul,{children:["\n",(0,t.jsx)(e.li,{children:(0,t.jsx)(e.a,{href:"https://docs.materialsproject.org/methodology/materials-methodology/electronic-structure#accuracy-of-band-structures",children:"https://docs.materialsproject.org/methodology/materials-methodology/electronic-structure#accuracy-of-band-structures"})}),"\n",(0,t.jsx)(e.li,{children:(0,t.jsx)(e.a,{href:"https://www.materialscloud.org/work/tools/seekpath",children:"See K-pat online tool"})}),"\n"]}),"\n","\n",(0,t.jsxs)(e.section,{"data-footnotes":!0,className:"footnotes",children:[(0,t.jsx)(e.h2,{className:"sr-only",id:"footnote-label",children:"Footnotes"}),"\n",(0,t.jsxs)(e.ol,{children:["\n",(0,t.jsxs)(e.li,{id:"user-content-fn-1",children:["\n",(0,t.jsxs)(e.p,{children:["M. Chan, G. Ceder, Efficient Band Gap Predictions for Solids, Physical\nReview Letters 19 (2010) ",(0,t.jsx)(e.a,{href:"https://doi.org/10.1103/PhysRevLett.105.196403",children:"https://doi.org/10.1103/PhysRevLett.105.196403"})," ",(0,t.jsx)(e.a,{href:"#user-content-fnref-1","data-footnote-backref":"","aria-label":"Back to reference 1",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n",(0,t.jsxs)(e.li,{id:"user-content-fn-2",children:["\n",(0,t.jsxs)(e.p,{children:["J. Heyd, J.E. Peralta, G.E. Scuseria, R.L. Martin, Energy band gaps and\nlattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid\nfunctional, Journal of Chemical Physics 123 (2005)\n",(0,t.jsx)(e.a,{href:"https://doi.org/10.1063/1.2085170",children:"https://doi.org/10.1063/1.2085170"})," ",(0,t.jsx)(e.a,{href:"#user-content-fnref-2","data-footnote-backref":"","aria-label":"Back to reference 2",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n",(0,t.jsxs)(e.li,{id:"user-content-fn-3",children:["\n",(0,t.jsxs)(e.p,{children:["W. Setyawan, R.M. Gaume, S. Lam, R. Feigelson, S. Curtarolo,\nHigh-throughput combinatorial database of electronic band structures for\ninorganic scintillator materials., ACS Combinatorial Science. (2011)\n",(0,t.jsx)(e.a,{href:"https://doi.org/10.1021/co200012w",children:"https://doi.org/10.1021/co200012w"}),". ",(0,t.jsx)(e.a,{href:"#user-content-fnref-3","data-footnote-backref":"","aria-label":"Back to reference 3",className:"data-footnote-backref",children:"\u21a9"})]}),"\n"]}),"\n"]}),"\n"]})]})}function f(n={}){const{wrapper:e}={...(0,a.R)(),...n.components};return e?(0,t.jsx)(e,{...n,children:(0,t.jsx)(m,{...n})}):m(n)}},5234:(n,e,s)=>{s.d(e,{A:()=>t});const t=s.p+"assets/images/silicon-bands-56f3d9af6b5d86ba5da780cbf6801b4a.png"},6275:(n,e,s)=>{s.d(e,{A:()=>t});const t=s.p+"assets/images/silicon-bands-a1a2786319101829eb5f78f018f412a4.webp"}}]);
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diff --git a/assets/js/8d13118e.ba344cb2.js b/assets/js/8d13118e.8adda61d.js
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rename to assets/js/8d13118e.8adda61d.js
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@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[7844],{8764:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>f,contentTitle:()=>h,default:()=>x,frontMatter:()=>p,metadata:()=>m,toc:()=>g});var a=s(4848),t=s(8453),i=s(1432);const l="&CONTROL\n calculation= 'vc-relax',\n prefix= 'al',\n outdir= '/tmp/'\n pseudo_dir = '../pseudos/'\n etot_conv_thr= 1e-6,\n forc_conv_thr= 1e-5\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1)= 7.652,\n nat= 1,\n ntyp= 1,\n ecutwfc = 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\n&IONS\n/\n\n&CELL\n cell_dofree= 'ibrav'\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 10 10 10 0 0 0\n",r="&CONTROL\n calculation= 'scf',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 10 10 10 0 0 0\n",c="&CONTROL\n calculation= 'nscf',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 40 40 40 0 0 0\n",o="&DOS\n prefix= 'al',\n outdir= '/tmp/',\n fildos= 'al_dos.dat',\n emin= -10,\n emax= 35\n/\n",d="&CONTROL\n calculation= 'bands',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS {crystal_b}\n5\n 00.000 0.500 00.000 20 !L\n 00.000 0.000 00.000 30 !G\n -0.500 0.000 -0.500 10 !X\n -0.375 0.250 -0.375 30 !U\n 00.000 0.000 00.000 20 !G\n",u="&BANDS\n prefix = 'al'\n outdir = '/tmp/'\n filband = 'al_bands.dat'\n/\n",p={title:"DOS and bandstructure for Aluminum (metal)",sidebar_label:"Al (metal)"},h=void 0,m={id:"hands-on/aluminum",title:"DOS and bandstructure for Aluminum (metal)",description:"Variable cell relaxation",source:"@site/docs/hands-on/aluminum.mdx",sourceDirName:"hands-on",slug:"/hands-on/aluminum",permalink:"/espresso/hands-on/aluminum",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/aluminum.mdx",tags:[],version:"current",frontMatter:{title:"DOS and bandstructure for Aluminum (metal)",sidebar_label:"Al (metal)"},sidebar:"docs",previous:{title:"Bandstructure",permalink:"/espresso/hands-on/bands"},next:{title:"P-DOS",permalink:"/espresso/hands-on/pdos"}},f={},g=[{value:"Variable cell relaxation",id:"variable-cell-relaxation",level:2},{value:"Self consistent field (SCF) calculation",id:"self-consistent-field-scf-calculation",level:2},{value:"Non-self consistent field calculation",id:"non-self-consistent-field-calculation",level:2},{value:"Density of states",id:"density-of-states",level:2},{value:"Bandstructure calculation",id:"bandstructure-calculation",level:2},{value:"Importance of smearing in convergence",id:"importance-of-smearing-in-convergence",level:2}];function b(n){const e={code:"code",em:"em",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,t.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsx)(e.h2,{id:"variable-cell-relaxation",children:"Variable cell relaxation"}),"\n",(0,a.jsx)(e.p,{children:"First we are going to relax the cell and choose appropriate lattice constant for\nour chosen pseudo potential. In case of metals, it is important to provide\nsmearing parameters in the input file."}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_vc_relax.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsxs)(e.p,{children:["We run ",(0,a.jsx)(e.code,{children:"pw.x"})," to perform variable cell relaxation calculation:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_vc_relax.in > al_vc_relax.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Now you may open the output file in ",(0,a.jsx)(e.strong,{children:"vi"})," editor and invoke search by pressing\n",(0,a.jsx)(e.code,{children:"/"})," and type ",(0,a.jsx)(e.em,{children:"Final enthalpy"})," You will find the final lattice parameters below\nit."]}),"\n",(0,a.jsx)(e.h2,{id:"self-consistent-field-scf-calculation",children:"Self consistent field (SCF) calculation"}),"\n",(0,a.jsx)(e.p,{children:"We obtain relaxed lattice constant = 7.652 * 0.498611683 / 0.5 = 7.63075 Bohr.\nWe will use this value for our next step, self consistent calculation."}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_scf.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsx)(e.p,{children:"We run our self consistent calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_scf.in > al_scf.out\n"})}),"\n",(0,a.jsx)(e.h2,{id:"non-self-consistent-field-calculation",children:"Non-self consistent field calculation"}),"\n",(0,a.jsx)(e.p,{children:"Inspect the output file, and let's proceed to next step non-self consistent\ncalculation:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_nscf.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsxs)(e.p,{children:["Note the changes in input file. The calculation changed to ",(0,a.jsx)(e.code,{children:"nscf"})," and we are now\nusing a higher number of k-points grid."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_nscf.in > al_nscf.out\n"})}),"\n",(0,a.jsx)(e.h2,{id:"density-of-states",children:"Density of states"}),"\n",(0,a.jsx)(e.p,{children:"Next we go ahead with our density of states calculation:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_dos.in",showLineNumbers:!0,children:o}),"\n",(0,a.jsxs)(e.p,{children:["We run ",(0,a.jsx)(e.code,{children:"dos.x"})," with DOS inputs:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"dos.x < al_dos.in > al_dos.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Note from our ",(0,a.jsx)(e.code,{children:"al_nscf.out"})," that our Fermi energy is at 7.9421 eV. We plot our\ndensity of states:"]}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(8251).A}),(0,a.jsx)("img",{src:s(9962).A,alt:"al-dos"})]}),"\n",(0,a.jsx)(e.h2,{id:"bandstructure-calculation",children:"Bandstructure calculation"}),"\n",(0,a.jsx)(e.p,{children:"We prepare the input file the same as the case of our previous example silicon:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_bands.in",showLineNumbers:!0,children:d}),"\n",(0,a.jsxs)(e.p,{children:["Followed by run ",(0,a.jsx)(e.code,{children:"pw.x"}),":"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_bands.in > al_bands.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"Now we proceed with post-processing:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_bands_pp.in",showLineNumbers:!0,children:u}),"\n",(0,a.jsxs)(e.p,{children:["And run ",(0,a.jsx)(e.code,{children:"bands.x"}),":"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"bands.x < al_bands_pp.in > al_bands_pp.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"We obtain the following bandstructure:"}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(5581).A}),(0,a.jsx)("img",{src:s(1360).A,alt:"al-bands"})]}),"\n",(0,a.jsx)(e.h2,{id:"importance-of-smearing-in-convergence",children:"Importance of smearing in convergence"}),"\n",(0,a.jsx)(e.p,{children:"Smearing is a technique used for suppressing unstable electron density in the\ncalculation of metals. Such a problem occurs in metals (and semimetals) because\nthe valence bands that cross Fermi level are partially occupied. Due to\nnumerical accuracy, the electrons may occupy the unoccupied states during some\niterations, making the algorithm unstable. In order to stablize the algorithm\nwithout using excessive number of k-points, smearing technique is used, which\nreplaces the occupation number (either 0 or 1) is replaced by a smoothly varying\nfunction of energy. Such a smearing function could be Fermi Dirac distribution,\ninstead of a step function (T = 0 K), we can use the finite temperature form."}),"\n",(0,a.jsx)(e.p,{children:"Below we will test the convergence using PWTK against the number of k-points,\nthree different smearing functions (Gauss, Methfessel-Paxton, and\nMarzari-Vanderbilt), and for various smearing values."}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pwtk al.degauss.pwtk\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(3079).A}),(0,a.jsx)("img",{src:s(8734).A,alt:"al-smearing"})]}),"\n",(0,a.jsxs)(e.p,{children:["We see that the ",(0,a.jsx)(e.code,{children:"m-v"})," and ",(0,a.jsx)(e.code,{children:"m-p"})," broadening allow for faster and smother\nconvergence while depending less on ",(0,a.jsx)(e.code,{children:"degauss"})," value than Gaussian broadening.\nThe number suffix next to the legend labels are number of uniform k-points in\nMonkhorst-Plank grid."]})]})}function x(n={}){const{wrapper:e}={...(0,t.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(b,{...n})}):b(n)}},1360:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-bands-80a59f979dc76cc93a8a3f0098e552db.png"},5581:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-bands-263ee17f888fd759e02a3ccd0fb26952.webp"},9962:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-dos-1a1a20854f28a36239168339111e6b9e.png"},8251:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-dos-2de0749d0dfd3663a87c46f12a56f226.webp"},8734:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-smearing-5ed252d6a01bf986d7bbebf6226b6feb.png"},3079:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-smearing-b0cd82054a83bde2e60e5d7f57866f10.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[7844],{8340:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>f,contentTitle:()=>h,default:()=>x,frontMatter:()=>p,metadata:()=>m,toc:()=>g});var a=s(4848),t=s(8453),i=s(1432);const l="&CONTROL\n calculation= 'vc-relax',\n prefix= 'al',\n outdir= '/tmp/'\n pseudo_dir = '../pseudos/'\n etot_conv_thr= 1e-6,\n forc_conv_thr= 1e-5\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1)= 7.652,\n nat= 1,\n ntyp= 1,\n ecutwfc = 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\n&IONS\n/\n\n&CELL\n cell_dofree= 'ibrav'\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 10 10 10 0 0 0\n",r="&CONTROL\n calculation= 'scf',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 10 10 10 0 0 0\n",c="&CONTROL\n calculation= 'nscf',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS (automatic)\n 40 40 40 0 0 0\n",o="&DOS\n prefix= 'al',\n outdir= '/tmp/',\n fildos= 'al_dos.dat',\n emin= -10,\n emax= 35\n/\n",d="&CONTROL\n calculation= 'bands',\n restart_mode= 'from_scratch',\n prefix= 'al',\n outdir= '/tmp/',\n pseudo_dir= '../pseudos/'\n/\n\n&SYSTEM\n ibrav= 2,\n celldm(1) = 7.63075,\n nat= 1,\n ntyp= 1,\n ecutwfc= 50,\n ecutrho= 500,\n occupations= 'smearing',\n smearing= 'gaussian',\n degauss= 0.01\n/\n\n&ELECTRONS\n conv_thr= 1e-8\n/\n\nATOMIC_SPECIES\n Al 26.981539 Al.pbe-n-rrkjus_psl.1.0.0.UPF\n\nATOMIC_POSITIONS (alat)\n Al 0.00 0.00 0.00\n\nK_POINTS {crystal_b}\n5\n 00.000 0.500 00.000 20 !L\n 00.000 0.000 00.000 30 !G\n -0.500 0.000 -0.500 10 !X\n -0.375 0.250 -0.375 30 !U\n 00.000 0.000 00.000 20 !G\n",u="&BANDS\n prefix = 'al'\n outdir = '/tmp/'\n filband = 'al_bands.dat'\n/\n",p={title:"DOS and bandstructure for Aluminum (metal)",sidebar_label:"Al (metal)"},h=void 0,m={id:"hands-on/aluminum",title:"DOS and bandstructure for Aluminum (metal)",description:"Variable cell relaxation",source:"@site/docs/hands-on/aluminum.mdx",sourceDirName:"hands-on",slug:"/hands-on/aluminum",permalink:"/espresso/hands-on/aluminum",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/aluminum.mdx",tags:[],version:"current",frontMatter:{title:"DOS and bandstructure for Aluminum (metal)",sidebar_label:"Al (metal)"},sidebar:"docs",previous:{title:"Bandstructure",permalink:"/espresso/hands-on/bands"},next:{title:"P-DOS",permalink:"/espresso/hands-on/pdos"}},f={},g=[{value:"Variable cell relaxation",id:"variable-cell-relaxation",level:2},{value:"Self consistent field (SCF) calculation",id:"self-consistent-field-scf-calculation",level:2},{value:"Non-self consistent field calculation",id:"non-self-consistent-field-calculation",level:2},{value:"Density of states",id:"density-of-states",level:2},{value:"Bandstructure calculation",id:"bandstructure-calculation",level:2},{value:"Importance of smearing in convergence",id:"importance-of-smearing-in-convergence",level:2}];function b(n){const e={code:"code",em:"em",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,t.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsx)(e.h2,{id:"variable-cell-relaxation",children:"Variable cell relaxation"}),"\n",(0,a.jsx)(e.p,{children:"First we are going to relax the cell and choose appropriate lattice constant for\nour chosen pseudo potential. In case of metals, it is important to provide\nsmearing parameters in the input file."}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_vc_relax.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsxs)(e.p,{children:["We run ",(0,a.jsx)(e.code,{children:"pw.x"})," to perform variable cell relaxation calculation:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_vc_relax.in > al_vc_relax.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Now you may open the output file in ",(0,a.jsx)(e.strong,{children:"vi"})," editor and invoke search by pressing\n",(0,a.jsx)(e.code,{children:"/"})," and type ",(0,a.jsx)(e.em,{children:"Final enthalpy"})," You will find the final lattice parameters below\nit."]}),"\n",(0,a.jsx)(e.h2,{id:"self-consistent-field-scf-calculation",children:"Self consistent field (SCF) calculation"}),"\n",(0,a.jsx)(e.p,{children:"We obtain relaxed lattice constant = 7.652 * 0.498611683 / 0.5 = 7.63075 Bohr.\nWe will use this value for our next step, self consistent calculation."}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_scf.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsx)(e.p,{children:"We run our self consistent calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_scf.in > al_scf.out\n"})}),"\n",(0,a.jsx)(e.h2,{id:"non-self-consistent-field-calculation",children:"Non-self consistent field calculation"}),"\n",(0,a.jsx)(e.p,{children:"Inspect the output file, and let's proceed to next step non-self consistent\ncalculation:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_nscf.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsxs)(e.p,{children:["Note the changes in input file. The calculation changed to ",(0,a.jsx)(e.code,{children:"nscf"})," and we are now\nusing a higher number of k-points grid."]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_nscf.in > al_nscf.out\n"})}),"\n",(0,a.jsx)(e.h2,{id:"density-of-states",children:"Density of states"}),"\n",(0,a.jsx)(e.p,{children:"Next we go ahead with our density of states calculation:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_dos.in",showLineNumbers:!0,children:o}),"\n",(0,a.jsxs)(e.p,{children:["We run ",(0,a.jsx)(e.code,{children:"dos.x"})," with DOS inputs:"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"dos.x < al_dos.in > al_dos.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["Note from our ",(0,a.jsx)(e.code,{children:"al_nscf.out"})," that our Fermi energy is at 7.9421 eV. We plot our\ndensity of states:"]}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(8251).A}),(0,a.jsx)("img",{src:s(9962).A,alt:"al-dos"})]}),"\n",(0,a.jsx)(e.h2,{id:"bandstructure-calculation",children:"Bandstructure calculation"}),"\n",(0,a.jsx)(e.p,{children:"We prepare the input file the same as the case of our previous example silicon:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_bands.in",showLineNumbers:!0,children:d}),"\n",(0,a.jsxs)(e.p,{children:["Followed by run ",(0,a.jsx)(e.code,{children:"pw.x"}),":"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pw.x < al_bands.in > al_bands.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"Now we proceed with post-processing:"}),"\n","\n",(0,a.jsx)(i.A,{language:"bash",title:"src/al/al_bands_pp.in",showLineNumbers:!0,children:u}),"\n",(0,a.jsxs)(e.p,{children:["And run ",(0,a.jsx)(e.code,{children:"bands.x"}),":"]}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"bands.x < al_bands_pp.in > al_bands_pp.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"We obtain the following bandstructure:"}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(5581).A}),(0,a.jsx)("img",{src:s(1360).A,alt:"al-bands"})]}),"\n",(0,a.jsx)(e.h2,{id:"importance-of-smearing-in-convergence",children:"Importance of smearing in convergence"}),"\n",(0,a.jsx)(e.p,{children:"Smearing is a technique used for suppressing unstable electron density in the\ncalculation of metals. Such a problem occurs in metals (and semimetals) because\nthe valence bands that cross Fermi level are partially occupied. Due to\nnumerical accuracy, the electrons may occupy the unoccupied states during some\niterations, making the algorithm unstable. In order to stablize the algorithm\nwithout using excessive number of k-points, smearing technique is used, which\nreplaces the occupation number (either 0 or 1) is replaced by a smoothly varying\nfunction of energy. Such a smearing function could be Fermi Dirac distribution,\ninstead of a step function (T = 0 K), we can use the finite temperature form."}),"\n",(0,a.jsx)(e.p,{children:"Below we will test the convergence using PWTK against the number of k-points,\nthree different smearing functions (Gauss, Methfessel-Paxton, and\nMarzari-Vanderbilt), and for various smearing values."}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"pwtk al.degauss.pwtk\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(3079).A}),(0,a.jsx)("img",{src:s(8734).A,alt:"al-smearing"})]}),"\n",(0,a.jsxs)(e.p,{children:["We see that the ",(0,a.jsx)(e.code,{children:"m-v"})," and ",(0,a.jsx)(e.code,{children:"m-p"})," broadening allow for faster and smother\nconvergence while depending less on ",(0,a.jsx)(e.code,{children:"degauss"})," value than Gaussian broadening.\nThe number suffix next to the legend labels are number of uniform k-points in\nMonkhorst-Plank grid."]})]})}function x(n={}){const{wrapper:e}={...(0,t.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(b,{...n})}):b(n)}},1360:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-bands-80a59f979dc76cc93a8a3f0098e552db.png"},5581:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-bands-263ee17f888fd759e02a3ccd0fb26952.webp"},9962:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-dos-1a1a20854f28a36239168339111e6b9e.png"},8251:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-dos-2de0749d0dfd3663a87c46f12a56f226.webp"},8734:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-smearing-5ed252d6a01bf986d7bbebf6226b6feb.png"},3079:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/al-smearing-b0cd82054a83bde2e60e5d7f57866f10.webp"}}]);
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index 515b9905..00000000
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We can specify ",(0,n.jsx)(e.code,{children:"Hubbard_u(i)"})," corresponding to more than one\natom in separate lines."]}),"\n",(0,n.jsxs)(e.p,{children:["There is also ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsxs)(e.msub,{children:[(0,n.jsx)(e.mi,{children:"U"}),(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"e"}),(0,n.jsx)(e.mi,{children:"f"}),(0,n.jsx)(e.mi,{children:"f"})]})]}),(0,n.jsx)(e.mo,{children:"="}),(0,n.jsx)(e.mi,{children:"U"}),(0,n.jsx)(e.mo,{children:"\u2212"}),(0,n.jsx)(e.mi,{children:"J"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U_{eff} = U - J"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.9694em",verticalAlign:"-0.2861em"}}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,n.jsxs)(e.span,{className:"vlist-r",children:[(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.3361em"},children:(0,n.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.109em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsxs)(e.span,{className:"mord mtight",children:[(0,n.jsx)(e.span,{className:"mord mathnormal mtight",children:"e"}),(0,n.jsx)(e.span,{className:"mord mathnormal mtight",style:{marginRight:"0.10764em"},children:"ff"})]})})]})}),(0,n.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.2861em"},children:(0,n.jsx)(e.span,{})})})]})})]}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,n.jsx)(e.span,{className:"mrel",children:"="}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7667em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\u2212"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})]})]})," implementation in QE. ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"J"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"J"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})})]})," represents on-site\nexchange interaction. Number of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"J"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"J"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})})]})," terms depends on the manifold of localized\nelectrons. For ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"p"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"p"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"p"})]})})]}),", we have 1; for ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"d"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"d"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"})]})})]}),", we have 2; and for ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"f"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"f"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.8889em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10764em"},children:"f"})]})})]}),", we have 3\nterms."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-fortran",children:" ...\n lda_plus_u = .TRUE.\n lda_plus_u_kind = 1\n Hubbard_u(i) = U\n Hubbard_J(k, i) = J_{ki}\n ...\n"})}),"\n",(0,n.jsx)(e.admonition,{title:"COMMON ERRORS",type:"danger",children:(0,n.jsxs)(e.p,{children:["If you add ",(0,n.jsx)(e.code,{children:"Hubbard_u"})," for elements that is not implemented to have ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]}),' term\nin QE, you might see a "pseudopotential not yet inserted" error.']})}),"\n",(0,n.jsx)(e.h2,{id:"changes-to-input-syntax-in-v71",children:"Changes to input syntax in v7.1"}),"\n",(0,n.jsxs)(e.p,{children:["Starting from Quantum Espresso version ",(0,n.jsx)(e.code,{children:"7.1"}),", there are changes to input syntax\nfor DFT+U calculations. In the new version, instead of defining the necessary\nDFT+U parameters, now there is a new Hubbard card."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-diff",children:"&system\n...\n- lda_plus_u = .true.,\n- lda_plus_u_kind = 0,\n- U_projection_type = 'atomic',\n- Hubbard_U(1) = 4.6\n- Hubbard_U(2) = 4.6\n...\n/\n\n+ HUBBARD (ortho-atomic)\n+ U Fe1-3d 4.6\n+ U Fe2-3d 4.6\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Please refer to the ",(0,n.jsx)("a",{target:"_blank",href:a(3668).A,children:"\nqe-x.x/Doc/Hubbard_input.pdf"})," for details."]}),"\n",(0,n.jsx)(e.h2,{id:"dft-calculation-for-feo",children:"DFT calculation for FeO"}),"\n",(0,n.jsx)(e.p,{children:"We will first perform the standard DFT calculation."}),"\n",(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsx)(e.li,{children:"Perform the SCF calculation:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x -in feo_scf.in > feo_scf.out\n"})}),"\n",(0,n.jsxs)(e.ol,{start:"2",children:["\n",(0,n.jsx)(e.li,{children:"Perform NSCF calculation with denser k-grid:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x -in feo_nscf.in > feo_nscf.out\n"})}),"\n",(0,n.jsxs)(e.ol,{start:"3",children:["\n",(0,n.jsx)(e.li,{children:"Perform P-DOS calculation:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"projwfc.x -in feo_projwfc.in > feo_projwfc.out\n"})}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(6901).A}),(0,n.jsx)("img",{src:a(3352).A,alt:"feo-pdos-dft"})]}),"\n",(0,n.jsx)(e.p,{children:"This gives us metallic density of states. In practice we get insulating FeO."}),"\n",(0,n.jsx)(e.h2,{id:"calculating-hubbard-u",children:"Calculating Hubbard U"}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/FeO/feo_hp.in",showLineNumbers:!0,children:t}),"\n",(0,n.jsxs)(e.p,{children:["Perform a linear-response calculation using ",(0,n.jsx)(e.code,{children:"hp.x"})," program:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"hp.x -in feo_hp.in > feo_hp.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Check the file ",(0,n.jsx)(e.code,{children:"FeO.Hubbard_parameters.dat"}),"."]}),"\n",(0,n.jsx)(e.admonition,{type:"info",children:(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["We need to check the convergence against q-mesh (as well as k-mesh in SCF\ncalculation). Here ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mn,{children:"1"}),(0,n.jsx)(e.mo,{children:"\xd7"}),(0,n.jsx)(e.mn,{children:"1"}),(0,n.jsx)(e.mo,{children:"\xd7"}),(0,n.jsx)(e.mn,{children:"1"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"1\\times 1\\times 1"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7278em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\xd7"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7278em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\xd7"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6444em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"})]})]})]})," mesh is used. ",(0,n.jsx)(e.strong,{children:"Important:"})," ",(0,n.jsx)(e.code,{children:"lda_plus_u"}),"\nmust be set to ",(0,n.jsx)(e.code,{children:".true."})," during the SCF calculation, ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," may be set to zero."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["We can update the obtained ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value in our SCF calculation, and repeat\nlinear response calculation until we have reached self consistency in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["To go even further one can check the convergence of geometry during ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]}),"\nupdates."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["There is also inter-site Hubbard correction DFT+U+V calculation. The results\ncould be more closer to hybrid functionals like GW. The ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"V"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"V"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.22222em"},children:"V"})]})})]})," can also be\ncalculated using Quantum Espresso ",(0,n.jsx)(e.strong,{children:"hp.x"})," code."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Obtained value of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," depends on pseudopotential, Hubbard manifold (whether\natomic, ortho-atomic etc.)."]}),"\n"]}),"\n"]})}),"\n",(0,n.jsx)(e.admonition,{type:"danger",children:(0,n.jsxs)(e.p,{children:["The above ",(0,n.jsx)(e.strong,{children:"hp.x"})," code is not suitable for closed cell systems (e.g., fully\noccupied d-shell element), in such cases this linear response method gives\nunrealistically large ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value."]})}),"\n",(0,n.jsx)(e.h2,{id:"dftu-calculation",children:"DFT+U calculation"}),"\n",(0,n.jsxs)(e.p,{children:["We repeat the calculation after setting in the ",(0,n.jsx)(e.code,{children:"&SYSTEM"})," card:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"Hubbard_U(1) = 4.6\nHubbard_U(2) = 4.6\n"})}),"\n",(0,n.jsx)(e.p,{children:"We repeat the above calculation and plot the results. Now we find insulating\nground state."}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(6035).A}),(0,n.jsx)("img",{src:a(9746).A,alt:"feo-pdos-dft-u"})]}),"\n",(0,n.jsxs)(e.admonition,{type:"info",children:[(0,n.jsxs)(e.p,{children:[(0,n.jsx)(e.code,{children:"U_projection_type = 'ortho-atomic'"})," might give more realistic result than the\ndefault 'atomic'."]}),(0,n.jsxs)(e.p,{children:["When performing ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"D"}),(0,n.jsx)(e.mi,{children:"F"}),(0,n.jsx)(e.mi,{children:"T"}),(0,n.jsx)(e.mo,{children:"+"}),(0,n.jsx)(e.mi,{children:"U"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"DFT+U"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7667em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.02778em"},children:"D"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.13889em"},children:"FT"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"+"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})]})]})," calculation, the ground state might get stuck in a\n",(0,n.jsx)(e.strong,{children:"local minimum"}),", in such cases we need to provide ",(0,n.jsx)(e.code,{children:"starting_ns_eigenvalue"})," to\nhelp calculation reach desired/actual ground state. Please see ",(0,n.jsx)("a",{target:"_blank",href:a(9028).A,children:"these slides"})," by\nDr. Iurii Timrov for a relevant example."]})]}),"\n",(0,n.jsx)(e.admonition,{type:"tip",children:(0,n.jsxs)(e.p,{children:["Here we have plotted the ",(0,n.jsx)(e.code,{children:"lpdos"})," (local density of states). If we want to know\nthe contribution of 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Also there arise important Lowdin charges information in the\n",(0,n.jsx)(e.code,{children:"feo_projwfc.out"})," file."]})}),"\n",(0,n.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,n.jsxs)(e.ul,{children:["\n",(0,n.jsx)(e.li,{children:(0,n.jsx)(e.a,{href:"https://youtu.be/34mHl0Iw2_E",children:"Hands-on DFT+U by Iurii Timrov and Matteo Cococcioni"})}),"\n",(0,n.jsx)(e.li,{children:(0,n.jsx)(e.a,{href:"https://youtu.be/64JKOF5lh2U",children:"Hubbard parameter calculation"})}),"\n"]})]})}function o(s={}){const{wrapper:e}={...(0,l.R)(),...s.components};return e?(0,n.jsx)(e,{...s,children:(0,n.jsx)(x,{...s})}):x(s)}},3668:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/files/Hubbard_input-63017ccb804e1b466d256baa695b3730.pdf"},9028:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/files/dft+u-Iurii-Timrov-5f6cc931c153910b3ba506e9f5f1b9d5.pdf"},9746:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-u-d58210bd11d47b5ecc4438af8e4f9edc.png"},6035:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-u-fdfc57f36bbc5581362a80ebe5cbfd13.webp"},3352:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-60b42000630f74847b2a7c07177f2f71.png"},6901:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-fe155af55cbcf7fc4b13ad54fd26b627.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[6605],{5253:(s,e,a)=>{a.r(e),a.d(e,{assets:()=>m,contentTitle:()=>r,default:()=>o,frontMatter:()=>c,metadata:()=>h,toc:()=>d});var n=a(4848),l=a(8453),i=a(1432);const t="&inputhp\n prefix = 'FeO'\n outdir = './tmp/'\n nq1 = 1, nq2 = 1, nq3 = 1\n/\n",c={title:"DFT+U calculation",keywords:["DFT+U","Hubbard U calculation","DFT+U calculation in Quantum Espresso","LDA+U"]},r=void 0,h={id:"hands-on/dft-u",title:"DFT+U calculation",description:"Electronic structure for transition metals (with localized $$d$$ or $$f$$",source:"@site/docs/hands-on/dft-u.mdx",sourceDirName:"hands-on",slug:"/hands-on/dft-u",permalink:"/espresso/hands-on/dft-u",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/dft-u.mdx",tags:[],version:"current",frontMatter:{title:"DFT+U calculation",keywords:["DFT+U","Hubbard U calculation","DFT+U calculation in Quantum Espresso","LDA+U"]},sidebar:"docs",previous:{title:"Ni (spin pol. bands)",permalink:"/espresso/hands-on/ni"},next:{title:"Spin-Orbit Coupling",permalink:"/espresso/hands-on/soc"}},m={},d=[{value:"Changes to input syntax in v7.1",id:"changes-to-input-syntax-in-v71",level:2},{value:"DFT calculation for FeO",id:"dft-calculation-for-feo",level:2},{value:"Calculating Hubbard U",id:"calculating-hubbard-u",level:2},{value:"DFT+U calculation",id:"dftu-calculation",level:2},{value:"Resources",id:"resources",level:2}];function x(s){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h2:"h2",li:"li",math:"math",mi:"mi",mn:"mn",mo:"mo",mrow:"mrow",msub:"msub",msup:"msup",ol:"ol",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",ul:"ul",...(0,l.R)(),...s.components};return(0,n.jsxs)(n.Fragment,{children:[(0,n.jsxs)(e.p,{children:["Electronic structure for transition metals (with localized ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"d"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"d"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"})]})})]})," or ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"f"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"f"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.8889em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10764em"},children:"f"})]})})]}),"\nelectrons) is not accurately described by standard DFT, and therefore the need\nfor DFT+U formulation."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-fortran",children:"&SYSTEM\n ...\n lda_plus_u = .TRUE.\n Hubbard_u(i) = 2.0\n ...\n/\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Here ",(0,n.jsx)(e.code,{children:"i"})," refers to the atomic index in the ",(0,n.jsx)(e.code,{children:"&ATOMIC_SPECIES"})," card corresponding\nto each ",(0,n.jsx)(e.code,{children:"ntyp"}),". We can specify ",(0,n.jsx)(e.code,{children:"Hubbard_u(i)"})," corresponding to more than one\natom in separate lines."]}),"\n",(0,n.jsxs)(e.p,{children:["There is also ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsxs)(e.msub,{children:[(0,n.jsx)(e.mi,{children:"U"}),(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"e"}),(0,n.jsx)(e.mi,{children:"f"}),(0,n.jsx)(e.mi,{children:"f"})]})]}),(0,n.jsx)(e.mo,{children:"="}),(0,n.jsx)(e.mi,{children:"U"}),(0,n.jsx)(e.mo,{children:"\u2212"}),(0,n.jsx)(e.mi,{children:"J"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U_{eff} = U - J"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.9694em",verticalAlign:"-0.2861em"}}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,n.jsxs)(e.span,{className:"vlist-r",children:[(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.3361em"},children:(0,n.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.109em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsxs)(e.span,{className:"mord mtight",children:[(0,n.jsx)(e.span,{className:"mord mathnormal mtight",children:"e"}),(0,n.jsx)(e.span,{className:"mord mathnormal mtight",style:{marginRight:"0.10764em"},children:"ff"})]})})]})}),(0,n.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.2861em"},children:(0,n.jsx)(e.span,{})})})]})})]}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,n.jsx)(e.span,{className:"mrel",children:"="}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7667em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\u2212"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})]})]})," implementation in QE. ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"J"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"J"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})})]})," represents on-site\nexchange interaction. Number of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"J"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"J"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.09618em"},children:"J"})]})})]})," terms depends on the manifold of localized\nelectrons. For ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"p"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"p"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"p"})]})})]}),", we have 1; for ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"d"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"d"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"})]})})]}),", we have 2; and for ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"f"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"f"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.8889em",verticalAlign:"-0.1944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10764em"},children:"f"})]})})]}),", we have 3\nterms."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-fortran",children:" ...\n lda_plus_u = .TRUE.\n lda_plus_u_kind = 1\n Hubbard_u(i) = U\n Hubbard_J(k, i) = J_{ki}\n ...\n"})}),"\n",(0,n.jsx)(e.admonition,{title:"COMMON ERRORS",type:"danger",children:(0,n.jsxs)(e.p,{children:["If you add ",(0,n.jsx)(e.code,{children:"Hubbard_u"})," for elements that is not implemented to have ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]}),' term\nin QE, you might see a "pseudopotential not yet inserted" error.']})}),"\n",(0,n.jsx)(e.h2,{id:"changes-to-input-syntax-in-v71",children:"Changes to input syntax in v7.1"}),"\n",(0,n.jsxs)(e.p,{children:["Starting from Quantum Espresso version ",(0,n.jsx)(e.code,{children:"7.1"}),", there are changes to input syntax\nfor DFT+U calculations. In the new version, instead of defining the necessary\nDFT+U parameters, now there is a new Hubbard card."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-diff",children:"&system\n...\n- lda_plus_u = .true.,\n- lda_plus_u_kind = 0,\n- U_projection_type = 'atomic',\n- Hubbard_U(1) = 4.6\n- Hubbard_U(2) = 4.6\n...\n/\n\n+ HUBBARD (ortho-atomic)\n+ U Fe1-3d 4.6\n+ U Fe2-3d 4.6\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Please refer to the ",(0,n.jsx)("a",{target:"_blank",href:a(3668).A,children:"\nqe-x.x/Doc/Hubbard_input.pdf"})," for details."]}),"\n",(0,n.jsx)(e.h2,{id:"dft-calculation-for-feo",children:"DFT calculation for FeO"}),"\n",(0,n.jsx)(e.p,{children:"We will first perform the standard DFT calculation."}),"\n",(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsx)(e.li,{children:"Perform the SCF calculation:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x -in feo_scf.in > feo_scf.out\n"})}),"\n",(0,n.jsxs)(e.ol,{start:"2",children:["\n",(0,n.jsx)(e.li,{children:"Perform NSCF calculation with denser k-grid:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x -in feo_nscf.in > feo_nscf.out\n"})}),"\n",(0,n.jsxs)(e.ol,{start:"3",children:["\n",(0,n.jsx)(e.li,{children:"Perform P-DOS calculation:"}),"\n"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"projwfc.x -in feo_projwfc.in > feo_projwfc.out\n"})}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(6901).A}),(0,n.jsx)("img",{src:a(3352).A,alt:"feo-pdos-dft"})]}),"\n",(0,n.jsx)(e.p,{children:"This gives us metallic density of states. In practice we get insulating FeO."}),"\n",(0,n.jsx)(e.h2,{id:"calculating-hubbard-u",children:"Calculating Hubbard U"}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/FeO/feo_hp.in",showLineNumbers:!0,children:t}),"\n",(0,n.jsxs)(e.p,{children:["Perform a linear-response calculation using ",(0,n.jsx)(e.code,{children:"hp.x"})," program:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"hp.x -in feo_hp.in > feo_hp.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Check the file ",(0,n.jsx)(e.code,{children:"FeO.Hubbard_parameters.dat"}),"."]}),"\n",(0,n.jsx)(e.admonition,{type:"info",children:(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["We need to check the convergence against q-mesh (as well as k-mesh in SCF\ncalculation). Here ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mn,{children:"1"}),(0,n.jsx)(e.mo,{children:"\xd7"}),(0,n.jsx)(e.mn,{children:"1"}),(0,n.jsx)(e.mo,{children:"\xd7"}),(0,n.jsx)(e.mn,{children:"1"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"1\\times 1\\times 1"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7278em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\xd7"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7278em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\xd7"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6444em"}}),(0,n.jsx)(e.span,{className:"mord",children:"1"})]})]})]})," mesh is used. ",(0,n.jsx)(e.strong,{children:"Important:"})," ",(0,n.jsx)(e.code,{children:"lda_plus_u"}),"\nmust be set to ",(0,n.jsx)(e.code,{children:".true."})," during the SCF calculation, ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," may be set to zero."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["We can update the obtained ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value in our SCF calculation, and repeat\nlinear response calculation until we have reached self consistency in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["To go even further one can check the convergence of geometry during ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]}),"\nupdates."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["There is also inter-site Hubbard correction DFT+U+V calculation. The results\ncould be more closer to hybrid functionals like GW. The ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"V"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"V"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.22222em"},children:"V"})]})})]})," can also be\ncalculated using Quantum Espresso ",(0,n.jsx)(e.strong,{children:"hp.x"})," code."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Obtained value of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," depends on pseudopotential, Hubbard manifold (whether\natomic, ortho-atomic etc.)."]}),"\n"]}),"\n"]})}),"\n",(0,n.jsx)(e.admonition,{type:"danger",children:(0,n.jsxs)(e.p,{children:["The above ",(0,n.jsx)(e.strong,{children:"hp.x"})," code is not suitable for closed cell systems (e.g., fully\noccupied d-shell element), in such cases this linear response method gives\nunrealistically large ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"U"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"U"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})})]})," value."]})}),"\n",(0,n.jsx)(e.h2,{id:"dftu-calculation",children:"DFT+U calculation"}),"\n",(0,n.jsxs)(e.p,{children:["We repeat the calculation after setting in the ",(0,n.jsx)(e.code,{children:"&SYSTEM"})," card:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"Hubbard_U(1) = 4.6\nHubbard_U(2) = 4.6\n"})}),"\n",(0,n.jsx)(e.p,{children:"We repeat the above calculation and plot the results. Now we find insulating\nground state."}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(6035).A}),(0,n.jsx)("img",{src:a(9746).A,alt:"feo-pdos-dft-u"})]}),"\n",(0,n.jsxs)(e.admonition,{type:"info",children:[(0,n.jsxs)(e.p,{children:[(0,n.jsx)(e.code,{children:"U_projection_type = 'ortho-atomic'"})," might give more realistic result than the\ndefault 'atomic'."]}),(0,n.jsxs)(e.p,{children:["When performing ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"D"}),(0,n.jsx)(e.mi,{children:"F"}),(0,n.jsx)(e.mi,{children:"T"}),(0,n.jsx)(e.mo,{children:"+"}),(0,n.jsx)(e.mi,{children:"U"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"DFT+U"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.7667em",verticalAlign:"-0.0833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.02778em"},children:"D"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.13889em"},children:"FT"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"+"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.10903em"},children:"U"})]})]})]})," calculation, the ground state might get stuck in a\n",(0,n.jsx)(e.strong,{children:"local minimum"}),", in such cases we need to provide ",(0,n.jsx)(e.code,{children:"starting_ns_eigenvalue"})," to\nhelp calculation reach desired/actual ground state. Please see ",(0,n.jsx)("a",{target:"_blank",href:a(9028).A,children:"these slides"})," by\nDr. Iurii Timrov for a relevant example."]})]}),"\n",(0,n.jsx)(e.admonition,{type:"tip",children:(0,n.jsxs)(e.p,{children:["Here we have plotted the ",(0,n.jsx)(e.code,{children:"lpdos"})," (local density of states). If we want to know\nthe contribution of 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Also there arise important Lowdin charges information in the\n",(0,n.jsx)(e.code,{children:"feo_projwfc.out"})," file."]})}),"\n",(0,n.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,n.jsxs)(e.ul,{children:["\n",(0,n.jsx)(e.li,{children:(0,n.jsx)(e.a,{href:"https://youtu.be/34mHl0Iw2_E",children:"Hands-on DFT+U by Iurii Timrov and Matteo Cococcioni"})}),"\n",(0,n.jsx)(e.li,{children:(0,n.jsx)(e.a,{href:"https://youtu.be/64JKOF5lh2U",children:"Hubbard parameter calculation"})}),"\n"]})]})}function o(s={}){const{wrapper:e}={...(0,l.R)(),...s.components};return e?(0,n.jsx)(e,{...s,children:(0,n.jsx)(x,{...s})}):x(s)}},3668:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/files/Hubbard_input-63017ccb804e1b466d256baa695b3730.pdf"},9028:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/files/dft+u-Iurii-Timrov-5f6cc931c153910b3ba506e9f5f1b9d5.pdf"},9746:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-u-d58210bd11d47b5ecc4438af8e4f9edc.png"},6035:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-u-fdfc57f36bbc5581362a80ebe5cbfd13.webp"},3352:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-60b42000630f74847b2a7c07177f2f71.png"},6901:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/feo-pdos-dft-fe155af55cbcf7fc4b13ad54fd26b627.webp"}}]);
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diff --git a/assets/js/ab8358d7.b8a493ea.js b/assets/js/ab8358d7.b8a493ea.js
new file mode 100644
index 00000000..f8bd5360
--- /dev/null
+++ b/assets/js/ab8358d7.b8a493ea.js
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9501],{4743:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>u,contentTitle:()=>h,default:()=>j,frontMatter:()=>p,metadata:()=>m,toc:()=>x});var a=s(4848),o=s(8453),t=s(1432);const i="&control\n calculation = 'scf'\n prefix = 'GaAs'\n pseudo_dir = '../pseudos/'\n outdir = './tmp/'\n verbosity = 'high'\n wf_collect = .true.\n/\n\n&system\n ibrav = 2\n celldm(1) = 10.861462\n nat = 2\n ntyp = 2\n ecutwfc = 80\n ecutrho = 640\n/\n\n&electrons\n mixing_mode = 'plain'\n mixing_beta = 0.7\n conv_thr = 1.0e-8\n/\n\nATOMIC_SPECIES\n Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF\n As 74.921595 As.nc.z_15.oncvpsp3.dojo.v4-std.upf\n\nATOMIC_POSITIONS\n Ga 0.00 0.00 0.00\n As 0.25 0.25 0.25\n\nK_POINTS {automatic}\n 8 8 8 0 0 0\n",r="&INPUTPH\n outdir = './tmp/'\n prefix = 'GaAs'\n tr2_ph = 1d-14\n ldisp = .true.\n! recover = .true.\n nq1 = 6\n nq2 = 6\n nq3 = 6\n fildyn = 'GaAs.dyn'\n/\n",l="&INPUT\n fildyn = 'GaAs.dyn'\n zasr = 'crystal'\n flfrc = 'GaAs.fc'\n/\n",c="&INPUT\n asr = 'crystal'\n flfrc = 'GaAs.fc'\n flfrq = 'GaAs.freq'\n flvec = 'GaAs.modes'\n! loto_2d = .true.\n q_in_band_form = .true.\n q_in_cryst_coord = .true.\n/\n5\n0.500 0.500 0.500 20 ! L\n0.000 0.000 0.000 20 ! G\n0.500 0.000 0.500 20 ! X\n0.375 0.375 0.750 20 ! K\n0.000 0.000 0.000 1 ! G\n",d="&INPUT\n asr = 'crystal'\n flfrc = 'GaAs.fc'\n flfrq = 'GaAs.dos.freq'\n flvec = 'GaAs.dos.modes'\n dos = .true.\n fldos = 'GaAs.dos'\n nk1 = 25\n nk2 = 25\n nk3 = 25\n/\n",p={title:"Phonon dispersion",keywords:["phonon dispersion calculation in Quantum Espresso","Raman spectra"]},h=void 0,m={id:"hands-on/phonon",title:"Phonon dispersion",description:"In Quantum Espresso, phonon dispersion is calculated using ph.x program, which",source:"@site/docs/hands-on/phonon.mdx",sourceDirName:"hands-on",slug:"/hands-on/phonon",permalink:"/espresso/hands-on/phonon",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/phonon.mdx",tags:[],version:"current",frontMatter:{title:"Phonon dispersion",keywords:["phonon dispersion calculation in Quantum Espresso","Raman spectra"]},sidebar:"docs",previous:{title:"Fermi Surface",permalink:"/espresso/hands-on/fermi-surface"},next:{title:"Wannier method",permalink:"/espresso/hands-on/wannier"}},u={},x=[{value:"Phonon Density of States",id:"phonon-density-of-states",level:3},{value:"Resources",id:"resources",level:2}];function f(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h2:"h2",h3:"h3",li:"li",math:"math",mi:"mi",mrow:"mrow",ol:"ol",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,o.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsxs)(e.p,{children:["In Quantum Espresso, phonon dispersion is calculated using ",(0,a.jsx)(e.code,{children:"ph.x"})," program, which\nis implementation of ",(0,a.jsx)(e.a,{href:"https://doi.org/10.1103/RevModPhys.73.515",children:"density functional perturbation theory (DFPT)"}),"."]}),"\n",(0,a.jsx)(e.p,{children:"Here are the steps for calculating phonon dispersion:"}),"\n",(0,a.jsxs)(e.p,{children:["(1) perform SCF calculation using ",(0,a.jsx)(e.code,{children:"pw.x"})]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/pw.scf.GaAs.in",showLineNumbers:!0,children:i}),"\n",(0,a.jsx)(e.p,{children:"We perform the SCF calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -i pw.scf.GaAs.in > pw.scf.GaAs.out\n"})}),"\n",(0,a.jsx)(e.admonition,{type:"info",children:(0,a.jsxs)(e.ol,{children:["\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsx)(e.p,{children:"Usually higher energy cutoff values are used for phonon calculation to get\nbetter accuracy."}),"\n"]}),"\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:["In case of two dimensional systems, use ",(0,a.jsx)(e.code,{children:"assume_isolated = '2D'"})," in the\n",(0,a.jsx)(e.code,{children:"SYSTEM"})," namelist to avoid negative or imaginary acoustic frequencies near\n",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,a.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]})," point. Read more ",(0,a.jsx)(e.a,{href:"https://doi.org/10.1103/PhysRevB.96.075448",children:"here"}),"."]}),"\n"]}),"\n"]})}),"\n",(0,a.jsxs)(e.p,{children:["(2) calculate the dynamical matrix on a uniform mesh of q-points using ",(0,a.jsx)(e.code,{children:"ph.x"})]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/ph.GaAs.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsx)(e.p,{children:"Run the calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 ph.x -i ph.GaAs.in > ph.GaAs.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"The above calculation is computationally demanding. Our example calculation took\nabout a whole day on a 2.6 GHz quad core processor."}),"\n",(0,a.jsx)(e.admonition,{type:"info",children:(0,a.jsxs)(e.p,{children:["You can restart an interrupted ",(0,a.jsx)(e.code,{children:"ph.x"})," calculation with ",(0,a.jsx)(e.code,{children:"recover = .true."})," in the\n",(0,a.jsx)(e.code,{children:"INPUTPH"})," namelist. You can cleanly exit an ongoing calculation by creating an\nempty file with name ",(0,a.jsx)(e.code,{children:"{prefix}.EXIT"}),"."]})}),"\n",(0,a.jsxs)(e.p,{children:["(3) perform inverse Fourier transform of the dynamical matrix to obtain inverse\nFourier components in real space using ",(0,a.jsx)(e.code,{children:"q2r.x"}),". Below is our input file:"]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/q2r.GaAs.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 q2r.x -i q2r.GaAs.in > q2r.GaAs.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["(4) Finally, perform Fourier transformation of the real space components to get\nthe dynamical matrix at any q by using ",(0,a.jsx)(e.code,{children:"matdyn.x"}),"."]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/matdyn.GaAs.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 matdyn.x -i matdyn.GaAs.in > matdyn.GaAs.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"We can now plot the phonon dispersion of GaAs:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-py",metastring:'title="notebooks/GaAs-phonon.ipynb"',children:"import numpy as np\nimport matplotlib.pyplot as plt\n\ndata = np.loadtxt(\"../src/GaAs-phonon/GaAs.freq.gp\")\n\nnbands = data.shape[1] - 1\nfor band in range(nbands):\n plt.plot(data[:, 0], data[:, band], linewidth=1, alpha=0.5, color='k')\n# High symmetry k-points (check matdyn.GaAs.in)\nplt.axvline(x=data[0, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[20, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[40, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[60, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.xticks(ticks= [0, data[20, 0], data[40, 0], data[60, 0], data[-1, 0]], \\\n labels=['L', '$\\Gamma$', 'X', 'U,K', '$\\Gamma$'])\nplt.ylabel(\"Frequency (cm$^{-1}$)\")\nplt.xlim(data[0, 0], data[-1, 0])\nplt.ylim(0, )\nplt.show()\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(9764).A}),(0,a.jsx)("img",{src:s(9431).A,alt:"GaAs-phonon",width:"600px"})]}),"\n",(0,a.jsx)(e.admonition,{type:"tip",children:(0,a.jsxs)(e.p,{children:["We may need to lower the value of ",(0,a.jsx)(e.code,{children:"conv_thr"})," in ",(0,a.jsx)(e.code,{children:"scf"})," calculation for more\naccurate result."]})}),"\n",(0,a.jsx)(e.h3,{id:"phonon-density-of-states",children:"Phonon Density of States"}),"\n",(0,a.jsx)(e.p,{children:"Input file for phonon DOS calculation:"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/matdyn.dos.GaAs.in",showLineNumbers:!0,children:d}),"\n",(0,a.jsx)(e.p,{children:"Plot phonon DOS:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-py",metastring:'title="notebooks/GaAs-phonon.ipynb"',children:"freq, dos, pdos_Ga, pdos_As = np.loadtxt(\"../src/GaAs-phonon/GaAs.dos\", unpack=True)\n\nplt.plot(freq, dos, c='k', lw=0.5, label='Total')\nplt.plot(freq, pdos_Ga, c='b', lw=0.5, label='Ga')\nplt.plot(freq, pdos_As, c='r', lw=0.5, label='As')\nplt.xlabel('$\\\\Omega~(cm^{-1}$)')\nplt.ylabel('Phonon DOS (state/cm$^{-1}/u.c.$)')\nplt.legend(frameon=False, loc='upper left')\nplt.xlim(freq[0], freq[-1])\nplt.show()\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(7111).A}),(0,a.jsx)("img",{src:s(2222).A,alt:"GaAs-phonon-dos",width:"600px"})]}),"\n",(0,a.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,a.jsxs)(e.ul,{children:["\n",(0,a.jsxs)(e.li,{children:[(0,a.jsx)(e.a,{href:"https://indico.ictp.it/event/8301/other-view?view=ictptimetable",children:"School on Electron-Phonon Physics from First Principles (2018)"})," (",(0,a.jsx)(e.a,{href:"https://www.youtube.com/playlist?list=PLYc-eBoIpXTIboem6dKTYD1-1m0sMYnYz",children:"Video lectures on YouTube"}),")"]}),"\n",(0,a.jsx)(e.li,{children:(0,a.jsx)(e.a,{href:"https://github.com/nguyen-group/QE-SSP",children:"https://github.com/nguyen-group/QE-SSP"})}),"\n"]})]})}function j(n={}){const{wrapper:e}={...(0,o.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(f,{...n})}):f(n)}},2222:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-dos-5d5b89c131eaa671e47e9c22d45a5150.png"},7111:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-dos-28bb2abdbdc46635a19e09e6a68e08a3.webp"},9431:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-aca5fff6fe3b4fa9dbf8248d0076ba6d.png"},9764:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-2ef384622642cf14574a0f41201bd329.webp"}}]);
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diff --git a/assets/js/ab8358d7.faa4cf76.js b/assets/js/ab8358d7.faa4cf76.js
deleted file mode 100644
index 72bd83ab..00000000
--- a/assets/js/ab8358d7.faa4cf76.js
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-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9501],{5241:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>u,contentTitle:()=>h,default:()=>j,frontMatter:()=>p,metadata:()=>m,toc:()=>x});var a=s(4848),o=s(8453),t=s(1432);const i="&control\n calculation = 'scf'\n prefix = 'GaAs'\n pseudo_dir = '../pseudos/'\n outdir = './tmp/'\n verbosity = 'high'\n wf_collect = .true.\n/\n\n&system\n ibrav = 2\n celldm(1) = 10.861462\n nat = 2\n ntyp = 2\n ecutwfc = 80\n ecutrho = 640\n/\n\n&electrons\n mixing_mode = 'plain'\n mixing_beta = 0.7\n conv_thr = 1.0e-8\n/\n\nATOMIC_SPECIES\n Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF\n As 74.921595 As.nc.z_15.oncvpsp3.dojo.v4-std.upf\n\nATOMIC_POSITIONS\n Ga 0.00 0.00 0.00\n As 0.25 0.25 0.25\n\nK_POINTS {automatic}\n 8 8 8 0 0 0\n",r="&INPUTPH\n outdir = './tmp/'\n prefix = 'GaAs'\n tr2_ph = 1d-14\n ldisp = .true.\n! recover = .true.\n nq1 = 6\n nq2 = 6\n nq3 = 6\n fildyn = 'GaAs.dyn'\n/\n",l="&INPUT\n fildyn = 'GaAs.dyn'\n zasr = 'crystal'\n flfrc = 'GaAs.fc'\n/\n",c="&INPUT\n asr = 'crystal'\n flfrc = 'GaAs.fc'\n flfrq = 'GaAs.freq'\n flvec = 'GaAs.modes'\n! loto_2d = .true.\n q_in_band_form = .true.\n/\n5\n0.500 0.500 0.500 20 ! L\n0.000 0.000 0.000 20 ! G\n0.500 0.000 0.500 20 ! X\n0.375 0.375 0.750 20 ! K\n0.000 0.000 0.000 1 ! G\n",d="&INPUT\n asr = 'crystal'\n flfrc = 'GaAs.fc'\n flfrq = 'GaAs.dos.freq'\n flvec = 'GaAs.dos.modes'\n dos = .true.\n fldos = 'GaAs.dos'\n nk1 = 25\n nk2 = 25\n nk3 = 25\n/\n",p={title:"Phonon dispersion",keywords:["phonon dispersion calculation in Quantum Espresso","Raman spectra"]},h=void 0,m={id:"hands-on/phonon",title:"Phonon dispersion",description:"In Quantum Espresso, phonon dispersion is calculated using ph.x program, which",source:"@site/docs/hands-on/phonon.mdx",sourceDirName:"hands-on",slug:"/hands-on/phonon",permalink:"/espresso/hands-on/phonon",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/phonon.mdx",tags:[],version:"current",frontMatter:{title:"Phonon dispersion",keywords:["phonon dispersion calculation in Quantum Espresso","Raman spectra"]},sidebar:"docs",previous:{title:"Fermi Surface",permalink:"/espresso/hands-on/fermi-surface"},next:{title:"Wannier method",permalink:"/espresso/hands-on/wannier"}},u={},x=[{value:"Phonon Density of States",id:"phonon-density-of-states",level:3},{value:"Resources",id:"resources",level:2}];function f(n){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",h2:"h2",h3:"h3",li:"li",math:"math",mi:"mi",mrow:"mrow",ol:"ol",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,o.R)(),...n.components};return(0,a.jsxs)(a.Fragment,{children:[(0,a.jsxs)(e.p,{children:["In Quantum Espresso, phonon dispersion is calculated using ",(0,a.jsx)(e.code,{children:"ph.x"})," program, which\nis implementation of ",(0,a.jsx)(e.a,{href:"https://doi.org/10.1103/RevModPhys.73.515",children:"density functional perturbation theory (DFPT)"}),"."]}),"\n",(0,a.jsx)(e.p,{children:"Here are the steps for calculating phonon dispersion:"}),"\n",(0,a.jsxs)(e.p,{children:["(1) perform SCF calculation using ",(0,a.jsx)(e.code,{children:"pw.x"})]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/pw.scf.GaAs.in",showLineNumbers:!0,children:i}),"\n",(0,a.jsx)(e.p,{children:"We perform the SCF calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -i pw.scf.GaAs.in > pw.scf.GaAs.out\n"})}),"\n",(0,a.jsx)(e.admonition,{type:"info",children:(0,a.jsxs)(e.ol,{children:["\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsx)(e.p,{children:"Usually higher energy cutoff values are used for phonon calculation to get\nbetter accuracy."}),"\n"]}),"\n",(0,a.jsxs)(e.li,{children:["\n",(0,a.jsxs)(e.p,{children:["In case of two dimensional systems, use ",(0,a.jsx)(e.code,{children:"assume_isolated = '2D'"})," in the\n",(0,a.jsx)(e.code,{children:"SYSTEM"})," namelist to avoid negative or imaginary acoustic frequencies near\n",(0,a.jsxs)(e.span,{className:"katex",children:[(0,a.jsx)(e.span,{className:"katex-mathml",children:(0,a.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,a.jsxs)(e.semantics,{children:[(0,a.jsx)(e.mrow,{children:(0,a.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,a.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,a.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,a.jsxs)(e.span,{className:"base",children:[(0,a.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,a.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]})," point. Read more ",(0,a.jsx)(e.a,{href:"https://doi.org/10.1103/PhysRevB.96.075448",children:"here"}),"."]}),"\n"]}),"\n"]})}),"\n",(0,a.jsxs)(e.p,{children:["(2) calculate the dynamical matrix on a uniform mesh of q-points using ",(0,a.jsx)(e.code,{children:"ph.x"})]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/ph.GaAs.in",showLineNumbers:!0,children:r}),"\n",(0,a.jsx)(e.p,{children:"Run the calculation:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 ph.x -i ph.GaAs.in > ph.GaAs.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"The above calculation is computationally demanding. Our example calculation took\nabout a whole day on a 2.6 GHz quad core processor."}),"\n",(0,a.jsx)(e.admonition,{type:"info",children:(0,a.jsxs)(e.p,{children:["You can restart an interrupted ",(0,a.jsx)(e.code,{children:"ph.x"})," calculation with ",(0,a.jsx)(e.code,{children:"recover = .true."})," in the\n",(0,a.jsx)(e.code,{children:"INPUTPH"})," namelist. You can cleanly exit an ongoing calculation by creating an\nempty file with name ",(0,a.jsx)(e.code,{children:"{prefix}.EXIT"}),"."]})}),"\n",(0,a.jsxs)(e.p,{children:["(3) perform inverse Fourier transform of the dynamical matrix to obtain inverse\nFourier components in real space using ",(0,a.jsx)(e.code,{children:"q2r.x"}),". Below is our input file:"]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/q2r.GaAs.in",showLineNumbers:!0,children:l}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 q2r.x -i q2r.GaAs.in > q2r.GaAs.out\n"})}),"\n",(0,a.jsxs)(e.p,{children:["(4) Finally, perform Fourier transformation of the real space components to get\nthe dynamical matrix at any q by using ",(0,a.jsx)(e.code,{children:"matdyn.x"}),"."]}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/matdyn.GaAs.in",showLineNumbers:!0,children:c}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 matdyn.x -i matdyn.GaAs.in > matdyn.GaAs.out\n"})}),"\n",(0,a.jsx)(e.p,{children:"We can now plot the phonon dispersion of GaAs:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-py",metastring:'title="notebooks/GaAs-phonon.ipynb"',children:"import numpy as np\nimport matplotlib.pyplot as plt\n\ndata = np.loadtxt(\"../src/GaAs-phonon/GaAs.freq.gp\")\n\nnbands = data.shape[1] - 1\nfor band in range(nbands):\n plt.plot(data[:, 0], data[:, band], linewidth=1, alpha=0.5, color='k')\n# High symmetry k-points (check matdyn.GaAs.in)\nplt.axvline(x=data[0, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[20, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[40, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.axvline(x=data[60, 0], linewidth=0.5, color='k', alpha=0.5)\nplt.xticks(ticks= [0, data[20, 0], data[40, 0], data[60, 0], data[-1, 0]], \\\n labels=['L', '$\\Gamma$', 'X', 'U,K', '$\\Gamma$'])\nplt.ylabel(\"Frequency (cm$^{-1}$)\")\nplt.xlim(data[0, 0], data[-1, 0])\nplt.ylim(0, )\nplt.show()\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(9764).A}),(0,a.jsx)("img",{src:s(9431).A,alt:"GaAs-phonon",width:"600px"})]}),"\n",(0,a.jsx)(e.admonition,{type:"tip",children:(0,a.jsxs)(e.p,{children:["We may need to lower the value of ",(0,a.jsx)(e.code,{children:"conv_thr"})," in ",(0,a.jsx)(e.code,{children:"scf"})," calculation for more\naccurate result."]})}),"\n",(0,a.jsx)(e.h3,{id:"phonon-density-of-states",children:"Phonon Density of States"}),"\n",(0,a.jsx)(e.p,{children:"Input file for phonon DOS calculation:"}),"\n","\n",(0,a.jsx)(t.A,{language:"bash",title:"src/GaAs-phonon/matdyn.dos.GaAs.in",showLineNumbers:!0,children:d}),"\n",(0,a.jsx)(e.p,{children:"Plot phonon DOS:"}),"\n",(0,a.jsx)(e.pre,{children:(0,a.jsx)(e.code,{className:"language-py",metastring:'title="notebooks/GaAs-phonon.ipynb"',children:"freq, dos, pdos_Ga, pdos_As = np.loadtxt(\"../src/GaAs-phonon/GaAs.dos\", unpack=True)\n\nplt.plot(freq, dos, c='k', lw=0.5, label='Total')\nplt.plot(freq, pdos_Ga, c='b', lw=0.5, label='Ga')\nplt.plot(freq, pdos_As, c='r', lw=0.5, label='As')\nplt.xlabel('$\\\\Omega~(cm^{-1}$)')\nplt.ylabel('Phonon DOS (state/cm$^{-1}/u.c.$)')\nplt.legend(frameon=False, loc='upper left')\nplt.xlim(freq[0], freq[-1])\nplt.show()\n"})}),"\n",(0,a.jsxs)("picture",{children:[(0,a.jsx)("source",{type:"image/webp",srcSet:s(7111).A}),(0,a.jsx)("img",{src:s(2222).A,alt:"GaAs-phonon-dos",width:"600px"})]}),"\n",(0,a.jsx)(e.h2,{id:"resources",children:"Resources"}),"\n",(0,a.jsxs)(e.ul,{children:["\n",(0,a.jsxs)(e.li,{children:[(0,a.jsx)(e.a,{href:"https://indico.ictp.it/event/8301/other-view?view=ictptimetable",children:"School on Electron-Phonon Physics from First Principles (2018)"})," (",(0,a.jsx)(e.a,{href:"https://www.youtube.com/playlist?list=PLYc-eBoIpXTIboem6dKTYD1-1m0sMYnYz",children:"Video lectures on YouTube"}),")"]}),"\n",(0,a.jsx)(e.li,{children:(0,a.jsx)(e.a,{href:"https://github.com/nguyen-group/QE-SSP",children:"https://github.com/nguyen-group/QE-SSP"})}),"\n"]})]})}function j(n={}){const{wrapper:e}={...(0,o.R)(),...n.components};return e?(0,a.jsx)(e,{...n,children:(0,a.jsx)(f,{...n})}):f(n)}},2222:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-dos-5d5b89c131eaa671e47e9c22d45a5150.png"},7111:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-dos-28bb2abdbdc46635a19e09e6a68e08a3.webp"},9431:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-c72a2335477e9d01eb3902649b18815e.png"},9764:(n,e,s)=>{s.d(e,{A:()=>a});const a=s.p+"assets/images/GaAs-phonon-c3ba40a21b539b8e25e519642369cedb.webp"}}]);
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rename to assets/js/ba3e1c5f.fc6f2775.js
index baa6aa1d..104dcb9c 100644
--- a/assets/js/ba3e1c5f.5943ccd8.js
+++ b/assets/js/ba3e1c5f.fc6f2775.js
@@ -1 +1 @@
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\ No newline at end of file
diff --git a/assets/js/c237d961.e151da2d.js b/assets/js/c237d961.890cc51e.js
similarity index 98%
rename from assets/js/c237d961.e151da2d.js
rename to assets/js/c237d961.890cc51e.js
index 12e67c89..80bf7801 100644
--- a/assets/js/c237d961.e151da2d.js
+++ b/assets/js/c237d961.890cc51e.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9996],{9563:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>d,contentTitle:()=>p,default:()=>h,frontMatter:()=>u,metadata:()=>l,toc:()=>f});var c=s(4848),r=s(8453),i=s(1432);const a='&control\n calculation = "scf",\n prefix = "cu",\n pseudo_dir = "../pseudos/",\n outdir = "/tmp/cu/"\n/\n\n&system\n ibrav = 2,\n celldm(1) = 6.678,\n nat = 1,\n ntyp = 1,\n ecutwfc = 40,\n ecutrho = 300,\n occupations = "smearing",\n smearing = "mp",\n degauss = 0.01,\n nbnd = 16\n/\n\n&electrons\n conv_thr = 1e-9,\n/\n\nATOMIC_SPECIES\nCu 63.546 Cu_ONCV_PBE-1.0.oncvpsp.upf\n\nATOMIC_POSITIONS alat\nCu 0.00 0.00 0.00\n\nK_POINTS automatic\n8 8 8 1 1 1\n',t='&control\n calculation = "bands",\n prefix = "cu",\n pseudo_dir = "../pseudos/",\n outdir = "/tmp/cu/"\n/\n\n&system\n ibrav = 2,\n celldm(1) = 6.678,\n nat = 1,\n ntyp = 1,\n ecutwfc = 40,\n ecutrho = 300,\n occupations = "smearing",\n smearing = "mp",\n degauss = 0.01,\n nbnd = 16\n/\n\n&electrons\n conv_thr = 1e-9,\n/\n\nATOMIC_SPECIES\nCu 63.546 Cu_ONCV_PBE-1.0.oncvpsp.upf\n\nATOMIC_POSITIONS alat\nCu 0.00 0.00 0.00\n\nK_POINTS automatic\n30 30 30 0 0 0\n',o='&fermi\n outdir = "/tmp/cu/"\n prefix = "cu"\n/\n',u={title:"Fermi Surface"},p=void 0,l={id:"hands-on/fermi-surface",title:"Fermi Surface",description:"Here we will calculate Fermi surface of copper. First step is to perform self-",source:"@site/docs/hands-on/fermi-surface.mdx",sourceDirName:"hands-on",slug:"/hands-on/fermi-surface",permalink:"/espresso/hands-on/fermi-surface",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/fermi-surface.mdx",tags:[],version:"current",frontMatter:{title:"Fermi Surface"},sidebar:"docs",previous:{title:"Dielectric constant",permalink:"/espresso/hands-on/epsilon"},next:{title:"Phonon dispersion",permalink:"/espresso/hands-on/phonon"}},d={},f=[];function m(n){const e={code:"code",p:"p",pre:"pre",...(0,r.R)(),...n.components};return(0,c.jsxs)(c.Fragment,{children:[(0,c.jsx)(e.p,{children:"Here we will calculate Fermi surface of copper. First step is to perform self-\nconsistent field calculation."}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/pw.scf.cu.in",showLineNumbers:!0,children:a}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -in pw.scf.cu.in > pw.scf.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["Next we perform ",(0,c.jsx)(e.code,{children:"bands"})," calculation over dense uniform k-grid:"]}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/pw.bands.cu.in",showLineNumbers:!0,children:t}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -in pw.bands.cu.in > pw.bands.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["Finally, we process the data with ",(0,c.jsx)(e.code,{children:"fs.x"})," post processing tool. Below is the\ninput file:"]}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/fs.cu.in",showLineNumbers:!0,children:o}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 fs.x -in fs.cu.in > fs.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["We can visualize the output file ",(0,c.jsx)(e.code,{children:"cu_fs.bxsf"})," using xcrysdens program:"]}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"xcrysden --bxsf cu_fs.bxsf\n"})}),"\n",(0,c.jsxs)("picture",{children:[(0,c.jsx)("source",{type:"image/webp",srcSet:s(8989).A}),(0,c.jsx)("img",{src:s(5248).A,alt:"Fermi-surface-copper"})]})]})}function h(n={}){const{wrapper:e}={...(0,r.R)(),...n.components};return e?(0,c.jsx)(e,{...n,children:(0,c.jsx)(m,{...n})}):m(n)}},5248:(n,e,s)=>{s.d(e,{A:()=>c});const c=s.p+"assets/images/fs-cu-3eeb96a32a3afdd5dd05ff5a84bb5e6a.png"},8989:(n,e,s)=>{s.d(e,{A:()=>c});const c=s.p+"assets/images/fs-cu-e7a55e23976defc1b5ee843fb35db30b.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[9996],{6284:(n,e,s)=>{s.r(e),s.d(e,{assets:()=>d,contentTitle:()=>p,default:()=>h,frontMatter:()=>u,metadata:()=>l,toc:()=>f});var c=s(4848),r=s(8453),i=s(1432);const a='&control\n calculation = "scf",\n prefix = "cu",\n pseudo_dir = "../pseudos/",\n outdir = "/tmp/cu/"\n/\n\n&system\n ibrav = 2,\n celldm(1) = 6.678,\n nat = 1,\n ntyp = 1,\n ecutwfc = 40,\n ecutrho = 300,\n occupations = "smearing",\n smearing = "mp",\n degauss = 0.01,\n nbnd = 16\n/\n\n&electrons\n conv_thr = 1e-9,\n/\n\nATOMIC_SPECIES\nCu 63.546 Cu_ONCV_PBE-1.0.oncvpsp.upf\n\nATOMIC_POSITIONS alat\nCu 0.00 0.00 0.00\n\nK_POINTS automatic\n8 8 8 1 1 1\n',t='&control\n calculation = "bands",\n prefix = "cu",\n pseudo_dir = "../pseudos/",\n outdir = "/tmp/cu/"\n/\n\n&system\n ibrav = 2,\n celldm(1) = 6.678,\n nat = 1,\n ntyp = 1,\n ecutwfc = 40,\n ecutrho = 300,\n occupations = "smearing",\n smearing = "mp",\n degauss = 0.01,\n nbnd = 16\n/\n\n&electrons\n conv_thr = 1e-9,\n/\n\nATOMIC_SPECIES\nCu 63.546 Cu_ONCV_PBE-1.0.oncvpsp.upf\n\nATOMIC_POSITIONS alat\nCu 0.00 0.00 0.00\n\nK_POINTS automatic\n30 30 30 0 0 0\n',o='&fermi\n outdir = "/tmp/cu/"\n prefix = "cu"\n/\n',u={title:"Fermi Surface"},p=void 0,l={id:"hands-on/fermi-surface",title:"Fermi Surface",description:"Here we will calculate Fermi surface of copper. First step is to perform self-",source:"@site/docs/hands-on/fermi-surface.mdx",sourceDirName:"hands-on",slug:"/hands-on/fermi-surface",permalink:"/espresso/hands-on/fermi-surface",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/fermi-surface.mdx",tags:[],version:"current",frontMatter:{title:"Fermi Surface"},sidebar:"docs",previous:{title:"Dielectric constant",permalink:"/espresso/hands-on/epsilon"},next:{title:"Phonon dispersion",permalink:"/espresso/hands-on/phonon"}},d={},f=[];function m(n){const e={code:"code",p:"p",pre:"pre",...(0,r.R)(),...n.components};return(0,c.jsxs)(c.Fragment,{children:[(0,c.jsx)(e.p,{children:"Here we will calculate Fermi surface of copper. First step is to perform self-\nconsistent field calculation."}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/pw.scf.cu.in",showLineNumbers:!0,children:a}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -in pw.scf.cu.in > pw.scf.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["Next we perform ",(0,c.jsx)(e.code,{children:"bands"})," calculation over dense uniform k-grid:"]}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/pw.bands.cu.in",showLineNumbers:!0,children:t}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 pw.x -in pw.bands.cu.in > pw.bands.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["Finally, we process the data with ",(0,c.jsx)(e.code,{children:"fs.x"})," post processing tool. Below is the\ninput file:"]}),"\n","\n",(0,c.jsx)(i.A,{language:"bash",title:"src/cu/fs.cu.in",showLineNumbers:!0,children:o}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"mpirun -np 4 fs.x -in fs.cu.in > fs.cu.out\n"})}),"\n",(0,c.jsxs)(e.p,{children:["We can visualize the output file ",(0,c.jsx)(e.code,{children:"cu_fs.bxsf"})," using xcrysdens program:"]}),"\n",(0,c.jsx)(e.pre,{children:(0,c.jsx)(e.code,{className:"language-bash",children:"xcrysden --bxsf cu_fs.bxsf\n"})}),"\n",(0,c.jsxs)("picture",{children:[(0,c.jsx)("source",{type:"image/webp",srcSet:s(8989).A}),(0,c.jsx)("img",{src:s(5248).A,alt:"Fermi-surface-copper"})]})]})}function h(n={}){const{wrapper:e}={...(0,r.R)(),...n.components};return e?(0,c.jsx)(e,{...n,children:(0,c.jsx)(m,{...n})}):m(n)}},5248:(n,e,s)=>{s.d(e,{A:()=>c});const c=s.p+"assets/images/fs-cu-3eeb96a32a3afdd5dd05ff5a84bb5e6a.png"},8989:(n,e,s)=>{s.d(e,{A:()=>c});const c=s.p+"assets/images/fs-cu-e7a55e23976defc1b5ee843fb35db30b.webp"}}]);
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diff --git a/assets/js/c6ec058c.4b4ae783.js b/assets/js/c6ec058c.a29354ce.js
similarity index 98%
rename from assets/js/c6ec058c.4b4ae783.js
rename to assets/js/c6ec058c.a29354ce.js
index 5f6ce6f9..81e76893 100644
--- a/assets/js/c6ec058c.4b4ae783.js
+++ b/assets/js/c6ec058c.a29354ce.js
@@ -1 +1 @@
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First perform the self consistent\nfield calculation to obtain the Kohn-Sham orbitals. Please check the input files\nin ",(0,s.jsx)(n.a,{href:"https://github.com/pranabdas/espresso/",children:"GitHub"})," repository. Run ",(0,s.jsx)(n.code,{children:"pw.x"}),":"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pw.x -i graphene_scf.in > graphene_scf.out\n"})}),"\n",(0,s.jsx)(n.p,{children:"Next increase the k-grid, and perform the non-self-consistent field calculation."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pw.x -i graphene_nscf.in > graphene_nscf.out\n"})}),"\n",(0,s.jsx)(n.h2,{id:"dos-calculation",children:"DOS calculation"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"dos.x -i graphene_dos.in > graphene_dos.out\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:a(4560).A}),(0,s.jsx)("img",{src:a(5899).A,alt:"graphene-dos"})]}),"\n",(0,s.jsx)(n.h2,{id:"bandstructure-calculation",children:"Bandstructure calculation"}),"\n",(0,s.jsx)(n.p,{children:"First run the bands calculation for given k-path:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pw.x -i graphene_bands.in > graphene_bands.out\n"})}),"\n",(0,s.jsx)(n.p,{children:"Followed by the postprocessing to collect the bands:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"bands.x -i graphene_bands_pp.in > graphene_bands_pp.out\n"})}),"\n",(0,s.jsx)(n.p,{children:"Make plots:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/graphene.ipynb" showLineNumbers',children:"import numpy as np\nimport matplotlib.pyplot as plt\n\ndata = np.loadtxt('../src/graphene/graphene_bands.dat.gnu')\n\nk = np.unique(data[:, 0])\nbands = np.reshape(data[:, 1], (-1, len(k)))\n\nfor band in range(len(bands)):\n plt.plot(k, bands[band, :], linewidth=1, alpha=0.5, color='k')\nplt.xlim(min(k), max(k))\n\n# Fermi energy\nplt.axhline(0.921, linestyle=(0, (8, 10)), linewidth=0.75, color='k', alpha=0.5)\n# High symmetry k-points (check bands_pp.out)\nplt.axvline(0.6667, linewidth=0.75, color='k', alpha=0.5)\nplt.axvline(1, linewidth=0.75, color='k', alpha=0.5)\n# text labels\nplt.xticks(ticks= [0, 0.6667, 1, 1.5774], labels=['$\\Gamma$', 'K', 'M', '$\\Gamma$'])\nplt.ylabel(\"Energy (eV)\")\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:a(9478).A}),(0,s.jsx)("img",{src:a(4933).A,alt:"graphene-bands"})]})]})}function d(e={}){const{wrapper:n}={...(0,t.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(p,{...e})}):p(e)}},4933:(e,n,a)=>{a.d(n,{A:()=>s});const s=a.p+"assets/images/graphene-bands-aa7a14804f5def64e555512f0c2c9c8f.png"},9478:(e,n,a)=>{a.d(n,{A:()=>s});const s=a.p+"assets/images/graphene-bands-66c25e32eb117ae52cd7584e88270c2c.webp"},5899:(e,n,a)=>{a.d(n,{A:()=>s});const s=a.p+"assets/images/graphene-dos-aa9526fb00cacab92620fa819bc957b8.png"},4560:(e,n,a)=>{a.d(n,{A:()=>s});const s=a.p+"assets/images/graphene-dos-23eda9500b4b7ee23f206cb066f68d08.webp"},8453:(e,n,a)=>{a.d(n,{R:()=>o,x:()=>l});var s=a(6540);const t={},r=s.createContext(t);function o(e){const n=s.useContext(r);return s.useMemo((function(){return"function"==typeof e?e(n):{...n,...e}}),[n,e])}function l(e){let n;return n=e.disableParentContext?"function"==typeof e.components?e.components(t):e.components||t:o(e.components),s.createElement(r.Provider,{value:n},e.children)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[8414],{7758:(e,n,a)=>{a.r(n),a.d(n,{assets:()=>c,contentTitle:()=>o,default:()=>d,frontMatter:()=>r,metadata:()=>l,toc:()=>i});var s=a(4848),t=a(8453);const r={title:"DOS and Bandstructure of Graphene",sidebar_label:"Graphene"},o=void 0,l={id:"hands-on/graphene",title:"DOS and Bandstructure of Graphene",description:"I am following this example from the [ICTP online school 2021](",source:"@site/docs/hands-on/graphene.md",sourceDirName:"hands-on",slug:"/hands-on/graphene",permalink:"/espresso/hands-on/graphene",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/graphene.md",tags:[],version:"current",frontMatter:{title:"DOS and Bandstructure of Graphene",sidebar_label:"Graphene"},sidebar:"docs",previous:{title:"k-resolved DOS",permalink:"/espresso/hands-on/kpdos"},next:{title:"GaAs",permalink:"/espresso/hands-on/GaAs"}},c={},i=[{value:"DOS calculation",id:"dos-calculation",level:2},{value:"Bandstructure calculation",id:"bandstructure-calculation",level:2}];function p(e){const n={a:"a",code:"code",h2:"h2",p:"p",pre:"pre",...(0,t.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsxs)(n.p,{children:["I am following this example from the ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/materials-for-max-qe2021-online-school",children:"ICTP online school 2021"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:["Graphene is single layer of carbon atoms. 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diff --git a/assets/js/cfda1d21.f6290cc9.js b/assets/js/cfda1d21.c8c16dde.js
similarity index 99%
rename from assets/js/cfda1d21.f6290cc9.js
rename to assets/js/cfda1d21.c8c16dde.js
index 1bbd2996..ee34f12a 100644
--- a/assets/js/cfda1d21.f6290cc9.js
+++ b/assets/js/cfda1d21.c8c16dde.js
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Electrons are microscopic particle,\nhence their dynamics is governed by the laws of quantum mechanics. Quantum\nparticles are described by the wave function."]}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"\u03bb"}),(0,l.jsx)(e.mo,{children:"\u22c5"}),(0,l.jsx)(e.mi,{children:"p"}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mi,{children:"h"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\lambda \\cdot p = h"})]})})}),(0,l.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"\u03bb"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,l.jsx)(e.span,{className:"mbin",children:"\u22c5"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"p"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,l.jsx)(e.span,{className:"mrel",children:"="}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"h"})]})]})]})}),"\n",(0,l.jsxs)(e.p,{children:["where ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsx)(e.mrow,{children:(0,l.jsx)(e.mi,{children:"h"})}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"h"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"h"})]})})]})," is the Plank constant. 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Electrons are microscopic particle,\nhence their dynamics is governed by the laws of quantum mechanics. Quantum\nparticles are described by the wave function."]}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"\u03bb"}),(0,l.jsx)(e.mo,{children:"\u22c5"}),(0,l.jsx)(e.mi,{children:"p"}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mi,{children:"h"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\lambda \\cdot p = h"})]})})}),(0,l.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"\u03bb"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,l.jsx)(e.span,{className:"mbin",children:"\u22c5"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.625em",verticalAlign:"-0.1944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"p"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,l.jsx)(e.span,{className:"mrel",children:"="}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"h"})]})]})]})}),"\n",(0,l.jsxs)(e.p,{children:["where ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsx)(e.mrow,{children:(0,l.jsx)(e.mi,{children:"h"})}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"h"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"h"})]})})]})," is the Plank constant. The Wavefunction of an electron in a potential\nfiled ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"V"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"(V)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.22222em"},children:"V"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is calculated by solving the Schr\xf6dinger 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For example, the electrons\ninside a material are subjected to the Coulomb field of the nucleus. The nucleus\nis heavy and their motion is much slower than the motion of the electrons. In\nsuch situation, we can separate out the spatial and temporal parts of the wave\nfunction:"]}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{mathvariant:"normal",children:"\u03a8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{separator:"true",children:","}),(0,l.jsx)(e.mi,{children:"t"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"}),(0,l.jsx)(e.mi,{children:"f"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"t"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Psi(\\textbf{r}, 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-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[81],{2539:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>u,contentTitle:()=>d,default:()=>g,frontMatter:()=>p,metadata:()=>h,toc:()=>m});var s=t(4848),i=t(8453),o=t(1432);const c='# load the pw.x input from file\nload_fromPWI pw.scf.silicon.in\n\n# open a file for writing resulting total energies\nset fid [open etot_vs_ecutwfc.dat w]\n\n# loop over different "ecut" values\nforeach ecut { 12 16 20 24 28 32 } {\n\n # name of I/O files: $name.in & $name.out\n set name si_scf_ecutwfc-$ecut\n\n # set the pw.x "ecutwfc" variable\n SYSTEM "ecutwfc = $ecut"\n\n # run the pw.x calculation\n runPW $name.in\n\n # extract the "total energy" and write it to file\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$ecut $Etot"\n}\n\nclose $fid\n',a="#!/bin/sh\nNAME=\"ecut\"\n\nfor CUTOFF in 10 15 20 25 30 35 40\ndo\ncat > ${NAME}_${CUTOFF}.in << EOF\n &control\n calculation = 'scf',\n prefix = 'silicon'\n outdir = './tmp/'\n pseudo_dir = './pseudos/'\n /\n &system\n ibrav = 2,\n celldm(1) = 10.0,\n nat = 2,\n ntyp = 1,\n ecutwfc = $CUTOFF\n /\n &electrons\n mixing_beta = 0.6\n /\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.0 0.0 0.0\n Si 0.25 0.25 0.25\n\nK_POINTS (automatic)\n 6 6 6 1 1 1\nEOF\n\npw.x < ${NAME}_${CUTOFF}.in > ${NAME}_${CUTOFF}.out\necho ${NAME}_${CUTOFF}\ngrep ! ${NAME}_${CUTOFF}.out\n\ndone\n",r='load_fromPWI pw.scf.silicon.in\n\nset fid [open etot-vs-kpoint.dat w]\n\nforeach k { 2 4 6 8 } {\n\n set name si_scf_kpoints-$k\n\n K_POINTS automatic "$k $k $k 1 1 1"\n runPW $name.in\n\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$k $Etot"\n}\n\nclose $fid\n',l='load_fromPWI pw.scf.silicon.in\n\n# please uncomment & insert value as determined in the "ecutwfc" exercise\nSYSTEM { ecutwfc = 30 }\n\n# please uncomment & insert values as determined in the "kpoints" exercise\nK_POINTS automatic { 6 6 6 1 1 1 }\n\n\nset fid [open etot-vs-alat.dat w]\n\nforeach alat { 9.7 9.8 9.9 10.0 10.1 10.2 10.3 10.4 10.5 10.6 10.7 } {\n\n set name si_scf_alat-$alat\n\n SYSTEM "celldm(1) = $alat"\n runPW $name.in\n\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$alat $Etot"\n}\n\nclose $fid\n',p={title:"Convergence testing"},d=void 0,h={id:"hands-on/convergence",title:"Convergence testing",description:"Convergence with cutoff energy using PWTK",source:"@site/docs/hands-on/convergence.mdx",sourceDirName:"hands-on",slug:"/hands-on/convergence",permalink:"/espresso/hands-on/convergence",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/convergence.mdx",tags:[],version:"current",frontMatter:{title:"Convergence testing"},sidebar:"docs",previous:{title:"SCF calculation",permalink:"/espresso/hands-on/scf"},next:{title:"Structure optimization",permalink:"/espresso/hands-on/structure-optimization"}},u={},m=[{value:"Convergence with cutoff energy using PWTK",id:"convergence-with-cutoff-energy-using-pwtk",level:2},{value:"Convergence test using UNIX shell script",id:"convergence-test-using-unix-shell-script",level:2},{value:"Convergence test against the number of k-points",id:"convergence-test-against-the-number-of-k-points",level:2},{value:"Convergence against lattice constant",id:"convergence-against-lattice-constant",level:2},{value:"Note on CPU time",id:"note-on-cpu-time",level:2}];function f(e){const n={admonition:"admonition",code:"code",h2:"h2",li:"li",p:"p",pre:"pre",strong:"strong",ul:"ul",...(0,i.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.h2,{id:"convergence-with-cutoff-energy-using-pwtk",children:"Convergence with cutoff energy using PWTK"}),"\n",(0,s.jsxs)(n.p,{children:["We can automate the previous self consistent calculation by varying a certain\nparameter. Say we want to check the total energy of the system for various\nvalues of ",(0,s.jsx)(n.code,{children:"ecutwfc"}),". We can do that by using ",(0,s.jsx)(n.code,{children:"pwtk"})," script."]}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_ecutoff.pwtk",showLineNumbers:!0,children:c}),"\n",(0,s.jsx)(n.p,{children:"To run the above script:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk si_scf_ecutoff.pwtk\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Now we can plot the total energy with respect to ecutwfc. The data is in\n",(0,s.jsx)(n.code,{children:"etot-vs-ecutwfc.dat"})]}),"\n",(0,s.jsx)(n.p,{children:"We will use matplotlib to make the plots. Here is the python code for plotting:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\nplt.rcParams[\"figure.dpi\"]=150\nplt.rcParams[\"figure.facecolor\"]=\"white\"\n\nx, y = np.loadtxt('../src/silicon/etot-vs-ecutwfc.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs ecutwfc')\nplt.xlabel('ecutwfc (Ry)')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5721).A}),(0,s.jsx)("img",{src:t(708).A,alt:"etot-vs-ecutwfc"})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-using-unix-shell-script",children:"Convergence test using UNIX shell script"}),"\n",(0,s.jsx)(n.p,{children:"We can do the convergence test with various parameters. We can calculate the\ntotal energy of the system by varying various parameters. We will use the shell\nscript to automate the process with different cutoff energy values."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_script.sh",showLineNumbers:!0,children:a}),"\n",(0,s.jsx)(n.p,{children:"Make sure the file has executable permission for the user:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"chmod 700 si_script.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Run the script file:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"./si_script.sh\n# or\nsh si_script.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"We can plot the energy vs cutoff energy, and choose a reasonable value."}),"\n",(0,s.jsxs)(n.admonition,{type:"caution",children:[(0,s.jsx)(n.p,{children:"Initially, I had problem in running the script in macOS. The problem occurred\nbecause the script file format was set to DOS. The file format can be checked in\nfollowing way:"}),(0,s.jsxs)(n.p,{children:["Open the file in ",(0,s.jsx)(n.strong,{children:"vi"})," editor. ",(0,s.jsx)(n.code,{children:"vi si_script.sh"})," Now in ",(0,s.jsx)(n.strong,{children:"vi"})," editor command\nmode (ESC key), type ",(0,s.jsx)(n.code,{children:":set ff?"})," This would tell you the file format. Now to\nchange file format, use the command ",(0,s.jsx)(n.code,{children:":set fileformat=unix"})]})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-against-the-number-of-k-points",children:"Convergence test against the number of k-points"}),"\n",(0,s.jsx)(n.p,{children:"We can run similar convergence test against another parameter, and choose the\nbest value of that particular parameter. Here we will try to calculate the\nnumber of k-points in the Monkhorst-Pack mesh."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_kpoints.pwtk",showLineNumbers:!0,children:r}),"\n",(0,s.jsx)(n.p,{children:"Run pwtk program:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk si_scf_kpoints.pwtk\n"})}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"x, y = np.loadtxt('../src/silicon/etot-vs-kpoint.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs kpoints')\nplt.xlabel('# kpoints')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(9786).A}),(0,s.jsx)("img",{src:t(6497).A,alt:"etot-vs-kpoints"})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-against-lattice-constant",children:"Convergence against lattice constant"}),"\n",(0,s.jsx)(n.p,{children:"Calculating total energy with respect to varying lattice constant."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_alat.pwtk",showLineNumbers:!0,children:l}),"\n",(0,s.jsx)(n.p,{children:"Run the above code:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{children:"pwtk si_scf_alat.pwtk\n"})}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"x, y = np.loadtxt('../src/silicon/etot-vs-alat.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs alat')\nplt.xlabel('alat (Bohr)')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(2444).A}),(0,s.jsx)("img",{src:t(1087).A,alt:"etot-vs-alat"})]}),"\n",(0,s.jsx)(n.h2,{id:"note-on-cpu-time",children:"Note on CPU time"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsxs)(n.p,{children:["CPU time is proportional to the number of plane waves used for the\ncalculation. Number of plane wave is proportional to the (ecutwfc)",(0,s.jsx)("sup",{children:"3/2"})]}),"\n"]}),"\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsx)(n.p,{children:"CPU time is proportional to the number if inequivalent k-points"}),"\n"]}),"\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsxs)(n.p,{children:["CPU time increases as N",(0,s.jsx)("sup",{children:"3"}),", where N is the number of atoms in the\nsystem."]}),"\n"]}),"\n"]})]})}function g(e={}){const{wrapper:n}={...(0,i.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(f,{...e})}):f(e)}},1087:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-alat-7c9003bf8d492a4ce692a57260181a9b.png"},2444:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-alat-5491930b9380c877f6f3ee7e8630d735.webp"},708:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-ecutwfc-b7408d04175ded7a80e8070b2466faa3.png"},5721:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-ecutwfc-952592f51ad4594a8e4f0caf8050c5b2.webp"},6497:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-kpoints-70be9122fc1dc1613ee4b46a8733fb1f.png"},9786:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-kpoints-f63a8b6dc81ea6f91e4cabbc02686315.webp"}}]);
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+++ b/assets/js/d4c90dae.ada90cc3.js
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[81],{665:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>u,contentTitle:()=>d,default:()=>g,frontMatter:()=>p,metadata:()=>h,toc:()=>m});var s=t(4848),i=t(8453),o=t(1432);const c='# load the pw.x input from file\nload_fromPWI pw.scf.silicon.in\n\n# open a file for writing resulting total energies\nset fid [open etot_vs_ecutwfc.dat w]\n\n# loop over different "ecut" values\nforeach ecut { 12 16 20 24 28 32 } {\n\n # name of I/O files: $name.in & $name.out\n set name si_scf_ecutwfc-$ecut\n\n # set the pw.x "ecutwfc" variable\n SYSTEM "ecutwfc = $ecut"\n\n # run the pw.x calculation\n runPW $name.in\n\n # extract the "total energy" and write it to file\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$ecut $Etot"\n}\n\nclose $fid\n',a="#!/bin/sh\nNAME=\"ecut\"\n\nfor CUTOFF in 10 15 20 25 30 35 40\ndo\ncat > ${NAME}_${CUTOFF}.in << EOF\n &control\n calculation = 'scf',\n prefix = 'silicon'\n outdir = './tmp/'\n pseudo_dir = './pseudos/'\n /\n &system\n ibrav = 2,\n celldm(1) = 10.0,\n nat = 2,\n ntyp = 1,\n ecutwfc = $CUTOFF\n /\n &electrons\n mixing_beta = 0.6\n /\n\nATOMIC_SPECIES\n Si 28.086 Si.pz-vbc.UPF\n\nATOMIC_POSITIONS (alat)\n Si 0.0 0.0 0.0\n Si 0.25 0.25 0.25\n\nK_POINTS (automatic)\n 6 6 6 1 1 1\nEOF\n\npw.x < ${NAME}_${CUTOFF}.in > ${NAME}_${CUTOFF}.out\necho ${NAME}_${CUTOFF}\ngrep ! ${NAME}_${CUTOFF}.out\n\ndone\n",r='load_fromPWI pw.scf.silicon.in\n\nset fid [open etot-vs-kpoint.dat w]\n\nforeach k { 2 4 6 8 } {\n\n set name si_scf_kpoints-$k\n\n K_POINTS automatic "$k $k $k 1 1 1"\n runPW $name.in\n\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$k $Etot"\n}\n\nclose $fid\n',l='load_fromPWI pw.scf.silicon.in\n\n# please uncomment & insert value as determined in the "ecutwfc" exercise\nSYSTEM { ecutwfc = 30 }\n\n# please uncomment & insert values as determined in the "kpoints" exercise\nK_POINTS automatic { 6 6 6 1 1 1 }\n\n\nset fid [open etot-vs-alat.dat w]\n\nforeach alat { 9.7 9.8 9.9 10.0 10.1 10.2 10.3 10.4 10.5 10.6 10.7 } {\n\n set name si_scf_alat-$alat\n\n SYSTEM "celldm(1) = $alat"\n runPW $name.in\n\n set Etot [::pwtk::pwo::totene $name.out]\n puts $fid "$alat $Etot"\n}\n\nclose $fid\n',p={title:"Convergence testing"},d=void 0,h={id:"hands-on/convergence",title:"Convergence testing",description:"Convergence with cutoff energy using PWTK",source:"@site/docs/hands-on/convergence.mdx",sourceDirName:"hands-on",slug:"/hands-on/convergence",permalink:"/espresso/hands-on/convergence",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/convergence.mdx",tags:[],version:"current",frontMatter:{title:"Convergence testing"},sidebar:"docs",previous:{title:"SCF calculation",permalink:"/espresso/hands-on/scf"},next:{title:"Structure optimization",permalink:"/espresso/hands-on/structure-optimization"}},u={},m=[{value:"Convergence with cutoff energy using PWTK",id:"convergence-with-cutoff-energy-using-pwtk",level:2},{value:"Convergence test using UNIX shell script",id:"convergence-test-using-unix-shell-script",level:2},{value:"Convergence test against the number of k-points",id:"convergence-test-against-the-number-of-k-points",level:2},{value:"Convergence against lattice constant",id:"convergence-against-lattice-constant",level:2},{value:"Note on CPU time",id:"note-on-cpu-time",level:2}];function f(e){const n={admonition:"admonition",code:"code",h2:"h2",li:"li",p:"p",pre:"pre",strong:"strong",ul:"ul",...(0,i.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.h2,{id:"convergence-with-cutoff-energy-using-pwtk",children:"Convergence with cutoff energy using PWTK"}),"\n",(0,s.jsxs)(n.p,{children:["We can automate the previous self consistent calculation by varying a certain\nparameter. Say we want to check the total energy of the system for various\nvalues of ",(0,s.jsx)(n.code,{children:"ecutwfc"}),". We can do that by using ",(0,s.jsx)(n.code,{children:"pwtk"})," script."]}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_ecutoff.pwtk",showLineNumbers:!0,children:c}),"\n",(0,s.jsx)(n.p,{children:"To run the above script:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk si_scf_ecutoff.pwtk\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Now we can plot the total energy with respect to ecutwfc. The data is in\n",(0,s.jsx)(n.code,{children:"etot-vs-ecutwfc.dat"})]}),"\n",(0,s.jsx)(n.p,{children:"We will use matplotlib to make the plots. Here is the python code for plotting:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\nplt.rcParams[\"figure.dpi\"]=150\nplt.rcParams[\"figure.facecolor\"]=\"white\"\n\nx, y = np.loadtxt('../src/silicon/etot-vs-ecutwfc.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs ecutwfc')\nplt.xlabel('ecutwfc (Ry)')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5721).A}),(0,s.jsx)("img",{src:t(708).A,alt:"etot-vs-ecutwfc"})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-using-unix-shell-script",children:"Convergence test using UNIX shell script"}),"\n",(0,s.jsx)(n.p,{children:"We can do the convergence test with various parameters. We can calculate the\ntotal energy of the system by varying various parameters. We will use the shell\nscript to automate the process with different cutoff energy values."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_script.sh",showLineNumbers:!0,children:a}),"\n",(0,s.jsx)(n.p,{children:"Make sure the file has executable permission for the user:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"chmod 700 si_script.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Run the script file:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"./si_script.sh\n# or\nsh si_script.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"We can plot the energy vs cutoff energy, and choose a reasonable value."}),"\n",(0,s.jsxs)(n.admonition,{type:"caution",children:[(0,s.jsx)(n.p,{children:"Initially, I had problem in running the script in macOS. The problem occurred\nbecause the script file format was set to DOS. The file format can be checked in\nfollowing way:"}),(0,s.jsxs)(n.p,{children:["Open the file in ",(0,s.jsx)(n.strong,{children:"vi"})," editor. ",(0,s.jsx)(n.code,{children:"vi si_script.sh"})," Now in ",(0,s.jsx)(n.strong,{children:"vi"})," editor command\nmode (ESC key), type ",(0,s.jsx)(n.code,{children:":set ff?"})," This would tell you the file format. Now to\nchange file format, use the command ",(0,s.jsx)(n.code,{children:":set fileformat=unix"})]})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-against-the-number-of-k-points",children:"Convergence test against the number of k-points"}),"\n",(0,s.jsx)(n.p,{children:"We can run similar convergence test against another parameter, and choose the\nbest value of that particular parameter. Here we will try to calculate the\nnumber of k-points in the Monkhorst-Pack mesh."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_kpoints.pwtk",showLineNumbers:!0,children:r}),"\n",(0,s.jsx)(n.p,{children:"Run pwtk program:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk si_scf_kpoints.pwtk\n"})}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"x, y = np.loadtxt('../src/silicon/etot-vs-kpoint.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs kpoints')\nplt.xlabel('# kpoints')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(9786).A}),(0,s.jsx)("img",{src:t(6497).A,alt:"etot-vs-kpoints"})]}),"\n",(0,s.jsx)(n.h2,{id:"convergence-against-lattice-constant",children:"Convergence against lattice constant"}),"\n",(0,s.jsx)(n.p,{children:"Calculating total energy with respect to varying lattice constant."}),"\n","\n",(0,s.jsx)(o.A,{language:"bash",title:"src/silicon/si_scf_alat.pwtk",showLineNumbers:!0,children:l}),"\n",(0,s.jsx)(n.p,{children:"Run the above code:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{children:"pwtk si_scf_alat.pwtk\n"})}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-python",metastring:'title="notebooks/silicon-scf.ipynb" showLineNumbers',children:"x, y = np.loadtxt('../src/silicon/etot-vs-alat.dat', delimiter=' ', unpack=True)\nplt.plot(x, y, \"o-\", markersize=5, label='Etot vs alat')\nplt.xlabel('alat (Bohr)')\nplt.ylabel('Etot (Ry)')\nplt.legend(frameon=False)\nplt.show()\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(2444).A}),(0,s.jsx)("img",{src:t(1087).A,alt:"etot-vs-alat"})]}),"\n",(0,s.jsx)(n.h2,{id:"note-on-cpu-time",children:"Note on CPU time"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsxs)(n.p,{children:["CPU time is proportional to the number of plane waves used for the\ncalculation. Number of plane wave is proportional to the (ecutwfc)",(0,s.jsx)("sup",{children:"3/2"})]}),"\n"]}),"\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsx)(n.p,{children:"CPU time is proportional to the number if inequivalent k-points"}),"\n"]}),"\n",(0,s.jsxs)(n.li,{children:["\n",(0,s.jsxs)(n.p,{children:["CPU time increases as N",(0,s.jsx)("sup",{children:"3"}),", where N is the number of atoms in the\nsystem."]}),"\n"]}),"\n"]})]})}function g(e={}){const{wrapper:n}={...(0,i.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(f,{...e})}):f(e)}},1087:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-alat-7c9003bf8d492a4ce692a57260181a9b.png"},2444:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-alat-5491930b9380c877f6f3ee7e8630d735.webp"},708:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-ecutwfc-b7408d04175ded7a80e8070b2466faa3.png"},5721:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-ecutwfc-952592f51ad4594a8e4f0caf8050c5b2.webp"},6497:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-kpoints-70be9122fc1dc1613ee4b46a8733fb1f.png"},9786:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/etot-vs-kpoints-f63a8b6dc81ea6f91e4cabbc02686315.webp"}}]);
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diff --git a/assets/js/d92a3c43.33ee751a.js b/assets/js/d92a3c43.aac74f8e.js
similarity index 98%
rename from assets/js/d92a3c43.33ee751a.js
rename to assets/js/d92a3c43.aac74f8e.js
index 319de844..acc2f2c4 100644
--- a/assets/js/d92a3c43.33ee751a.js
+++ b/assets/js/d92a3c43.aac74f8e.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[8864],{9539:(e,s,i)=>{i.r(s),i.d(s,{assets:()=>c,contentTitle:()=>l,default:()=>d,frontMatter:()=>t,metadata:()=>o,toc:()=>a});var n=i(4848),r=i(8453);const t={title:"Resources"},l=void 0,o={id:"resources",title:"Resources",description:"- Quantum Espresso Tutorials",source:"@site/docs/resources.md",sourceDirName:".",slug:"/resources",permalink:"/espresso/resources",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/resources.md",tags:[],version:"current",frontMatter:{title:"Resources"},sidebar:"docs",previous:{title:"Molecular Dynamics (PW)",permalink:"/espresso/hands-on/molecular-dynamics-pw"},next:{title:"License",permalink:"/espresso/license"}},c={},a=[{value:"Papers describing DFT implementations in QE",id:"papers-describing-dft-implementations-in-qe",level:3},{value:"Books",id:"books",level:3}];function h(e){const s={a:"a",code:"code",em:"em",h3:"h3",li:"li",ul:"ul",...(0,r.R)(),...e.components};return(0,n.jsxs)(n.Fragment,{children:[(0,n.jsxs)(s.ul,{children:["\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://www.quantum-espresso.org/resources/tutorials",children:"Quantum Espresso Tutorials"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://gitlab.com/QEF/materials-for-max-qe2021-online-school",children:"ICTP Quantum Espresso workshop 2021"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school",children:"Ljubljana QE summer school 2019"})}),"\n",(0,n.jsxs)(s.li,{children:[(0,n.jsx)(s.a,{href:"http://www.iiserpune.ac.in/~smr2626/talks-presentations.html",children:"MASTANI Summer School, IISER Pune 2014"})," (",(0,n.jsx)(s.a,{href:"https://github.com/thepranab/DFT-MASTANI-School-IISER-Pune-2014",children:"archive"}),")"]}),"\n",(0,n.jsxs)(s.li,{children:["Examples included in Quantum Espresso (",(0,n.jsx)(s.code,{children:"qe-x.x/PW/examples/"}),")."]}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://lists.quantum-espresso.org/pipermail/users/",children:"QE mailing list archive"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://www.materialssquare.com/blog/list/module-tip",children:"Materials square blog"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://www.paradim.org/summer_schools",children:"Cornell PARADIM Summer School"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://indico.ictp.it/event/8301/other-view?view=ictptimetable",children:"School on Electron-Phonon Physics from First Principles (2018)"})}),"\n"]}),"\n",(0,n.jsx)(s.h3,{id:"papers-describing-dft-implementations-in-qe",children:"Papers describing DFT implementations in QE"}),"\n",(0,n.jsxs)(s.ul,{children:["\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"http://dx.doi.org/10.1088/0953-8984/21/39/395502",children:"QUANTUM ESPRESSO for quantum simulations of materials"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"http://dx.doi.org/10.1088/1361-648X/aa8f79",children:"Advanced capabilities for materials modelling with QE"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://link.aps.org/doi/10.1103/PhysRevB.98.085127",children:"Hubbard parameters from density-functional perturbation theory"})}),"\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://link.aps.org/doi/10.1103/PhysRevB.103.045141",children:"Self-consistent Hubbard parameters from DFPT"})}),"\n"]}),"\n",(0,n.jsx)(s.h3,{id:"books",children:"Books"}),"\n",(0,n.jsxs)(s.ul,{children:["\n",(0,n.jsx)(s.li,{children:(0,n.jsx)(s.a,{href:"https://arxiv.org/abs/cond-mat/0211443",children:"A bird's\u2013eye view of DFT"})}),"\n",(0,n.jsxs)(s.li,{children:[(0,n.jsx)(s.em,{children:"Density Functional Theory: A Practical Introduction"})," by ",(0,n.jsx)(s.em,{children:"Sholl"})," and ",(0,n.jsx)(s.em,{children:"Steckel"})]}),"\n",(0,n.jsxs)(s.li,{children:[(0,n.jsx)(s.em,{children:"Materials Modelling using Density Functional Theory"})," by ",(0,n.jsx)(s.em,{children:"Feliciano Giustino"})]}),"\n",(0,n.jsxs)(s.li,{children:[(0,n.jsx)(s.em,{children:"Electronic Structure: Basic Theory and Practical Method"})," by ",(0,n.jsx)(s.em,{children:"Richard M. 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diff --git a/assets/js/e03bcce0.2a88429d.js b/assets/js/e03bcce0.c9c8daee.js
similarity index 99%
rename from assets/js/e03bcce0.2a88429d.js
rename to assets/js/e03bcce0.c9c8daee.js
index f3b93509..77a27e87 100644
--- a/assets/js/e03bcce0.2a88429d.js
+++ b/assets/js/e03bcce0.c9c8daee.js
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the external potential\nenergy ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"v"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"v(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"v"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," to within a trivial additive constant."]}),"\n"]}),"\n",(0,l.jsx)(e.p,{children:"So what Hohenberg-Kohn theorem says, may not sound very trivial. Schr\xf6dinger\nequation says how we can get the wavefunction from a given potential. Once\nsolved the wavefunction (which could be difficult), we can determine the density\nor any other properties. Now Hohenberg and Kohn theorem says the opposite is\nalso true. For a given density, the potential can be uniquely determined. For\nnon-degenerate ground states, two different Hamiltonian cannot have the same\nground-state electron density. It is possible to define the ground-state energy\nas a function of electronic density."}),"\n",(0,l.jsx)(e.h2,{id:"hohenberg-kohn-theorem-2",children:"Hohenberg-Kohn Theorem 2"}),"\n",(0,l.jsxs)(e.blockquote,{children:["\n",(0,l.jsxs)(e.p,{children:["Total energy of the system ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is minimal when ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is the\nactual ground-state density, among all possible electron densities."]}),"\n"]}),"\n",(0,l.jsxs)(e.p,{children:["The ground state energy can therefore be found by minimizing ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," instead of\nsolving for the many-electron wavefunction. However, note that HK theorems do\nnot tell us how the energy depends on the electron density. In reality, apart\nfrom some special cases, the exact ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is 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potential\n",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"v"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"e"}),(0,l.jsx)(e.mi,{children:"x"}),(0,l.jsx)(e.mi,{children:"t"})]})]}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"v_{ext} (\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord 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Therefore\nthe problem is non-linear. It is usually solved computationally by starting from\na trial potential and iterate to self-consistency. Also note that we have not\nincluded the kinetic energy term for the nucleus. 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that depends on the local density and the\nlocal gradient of the 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There are also more advanced\nfunctionals: Meta-GGA (e.g., SCAN), hybrids (e.g., B3LYP), nonlocal functionals\nfor van der Waals forces, Grimme's DFT+D (a semi-empirical correction to GGA).\nThey usually produces more accurate result, but computationally more expensive\nand sometimes numerically unstable."}),"\n",(0,l.jsx)(e.h2,{id:"algorithmic-implementation",children:"Algorithmic implementation"}),"\n",(0,l.jsx)(e.p,{children:"We can write our Schr\xf6dinger in Dirac Bra-Ket notation:"}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.mover,{accent:"true",children:[(0,l.jsx)(e.mi,{children:"H"}),(0,l.jsx)(e.mo,{children:"^"})]}),(0,l.jsxs)(e.mpadded,{children:[(0,l.jsx)(e.mi,{mathvariant:"normal",children:"\u2223"}),(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"\u27e9"})]}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsxs)(e.mpadded,{children:[(0,l.jsx)(e.mi,{mathvariant:"normal",children:"\u2223"}),(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"\u27e9"})]})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\hat{H} \\ket{\\psi} = E\\ket{\\psi}"})]})})}),(0,l.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1.1968em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord accent",children:(0,l.jsx)(e.span,{className:"vlist-t",children:(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsxs)(e.span,{className:"vlist",style:{height:"0.9468em"},children:[(0,l.jsxs)(e.span,{style:{top:"-3em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"3em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.08125em"},children:"H"})]}),(0,l.jsxs)(e.span,{style:{top:"-3.2523em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"3em"}}),(0,l.jsx)(e.span,{className:"accent-body",style:{left:"-0.1944em"},children:(0,l.jsx)(e.span,{className:"mord",children:"^"})})]})]})})})}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,l.jsxs)(e.span,{className:"minner",children:[(0,l.jsx)(e.span,{className:"mord",children:"\u2223"}),(0,l.jsx)(e.span,{className:"mord",children:(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"})}),(0,l.jsx)(e.span,{className:"mclose",children:"\u27e9"})]}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,l.jsx)(e.span,{className:"mrel",children:"="}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,l.jsxs)(e.span,{className:"minner",children:[(0,l.jsx)(e.span,{className:"mord",children:"\u2223"}),(0,l.jsx)(e.span,{className:"mord",children:(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"})}),(0,l.jsx)(e.span,{className:"mclose",children:"\u27e9"})]})]})]})]})}),"\n",(0,l.jsxs)(e.p,{children:["we are going to solve non-interacting single particle Hamiltonian in terms of\nknown basis functions (plane waves) with unknown coefficients. We start with an\ninitial guess for the electron density ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", and construct a pseudo\npotential for the nuclear potential. In turn, we have the Hamiltonian. Solve for\n",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mi,{children:"i"})]}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\psi_i(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"}),(0,l.jsx)(e.span,{className:"msupsub",children:(0,l.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,l.jsxs)(e.span,{className:"vlist-r",children:[(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.3117em"},children:(0,l.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.0359em",marginRight:"0.05em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,l.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"i"})})]})}),(0,l.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.15em"},children:(0,l.jsx)(e.span,{})})})]})})]}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", subsequently ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", and iterate until self\nconsistency is achieved."]}),"\n",(0,l.jsxs)("picture",{children:[(0,l.jsx)("source",{type:"image/webp",srcSet:a(7814).A}),(0,l.jsx)("img",{src:a(5525).A,alt:"self-consistent-solution"})]}),"\n",(0,l.jsxs)("p",{className:"fig-caption",children:["Self consistency loop in DFT calculation. The above screenshot was taken from lecture slide of Professor Ralph Gevauer from ",(0,l.jsx)("a",{href:"http://indico.ictp.it/event/9616/other-view?view=ictptimetable",children:" ICTP MAX School 2021"}),"."]}),"\n",(0,l.jsx)(e.p,{children:"The potential due to the ions is replaced by the pseudo potentials which removes\nthe oscillations near the atomic core (reducing number of required plane wave\nbasis vectors) and simulates the exact behavior elsewhere. The pseudo potential\nis also different for different exchange correlation functional, and it is\nspecified in the pseudo potential file. If a system had more than one type of\natom, always choose the pseudo potentials with same exchange correlation (e.g.,\nPBE)."}),"\n",(0,l.jsxs)(e.p,{children:["It is important to note that DFT is calculations are not exact solution to the\nreal systems because exact functional (",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsx)(e.mrow,{children:(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"v"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"x"}),(0,l.jsx)(e.mi,{children:"c"})]})]})}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"v_{xc}"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"v"}),(0,l.jsx)(e.span,{className:"msupsub",children:(0,l.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,l.jsxs)(e.span,{className:"vlist-r",children:[(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.1514em"},children:(0,l.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.0359em",marginRight:"0.05em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,l.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,l.jsxs)(e.span,{className:"mord mtight",children:[(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"x"}),(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"c"})]})})]})}),(0,l.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.15em"},children:(0,l.jsx)(e.span,{})})})]})})]})]})})]}),") we need to solve the Kohn-Sham\nequation is not known. Therefore, we have to compare the results with\nexperimental observations. The Kohn-Sham wavefunction of orbitals is not an\napproximation to the exact wavefunction. Rather it is precisely defined property\nof any electronic system, which is uniquely determined by the density. The\nin-exactness of DFT results come from the fact that we do not know the exact\ncorrelation functional that truly describes real systems."]}),"\n",(0,l.jsx)(e.h2,{id:"plane-wave-expansion",children:"Plane-wave expansion"}),"\n",(0,l.jsx)(e.p,{children:"The wavefunctions are expanded in terms of a basis set. In quantum espresso, the\nthe basis function is plane waves. There exists other DFT codes that use\nlocalized basis function as well. Plane waves are simpler but generally requires\nmuch large number of them compared to other localized basis 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the external potential\nenergy ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"v"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"v(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"v"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord 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Schr\xf6dinger\nequation says how we can get the wavefunction from a given potential. Once\nsolved the wavefunction (which could be difficult), we can determine the density\nor any other properties. Now Hohenberg and Kohn theorem says the opposite is\nalso true. For a given density, the potential can be uniquely determined. For\nnon-degenerate ground states, two different Hamiltonian cannot have the same\nground-state electron density. It is possible to define the ground-state energy\nas a function of electronic density."}),"\n",(0,l.jsx)(e.h2,{id:"hohenberg-kohn-theorem-2",children:"Hohenberg-Kohn Theorem 2"}),"\n",(0,l.jsxs)(e.blockquote,{children:["\n",(0,l.jsxs)(e.p,{children:["Total energy of the system ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is minimal when ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is the\nactual ground-state density, among all possible electron densities."]}),"\n"]}),"\n",(0,l.jsxs)(e.p,{children:["The ground state energy can therefore be found by minimizing ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," instead of\nsolving for the many-electron wavefunction. However, note that HK theorems do\nnot tell us how the energy depends on the electron density. In reality, apart\nfrom some special cases, the exact ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"E(n)"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]})," is 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Therefore\nthe problem is non-linear. It is usually solved computationally by starting from\na trial potential and iterate to self-consistency. Also note that we have not\nincluded the kinetic energy term for the nucleus. 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There are also more advanced\nfunctionals: Meta-GGA (e.g., SCAN), hybrids (e.g., B3LYP), nonlocal functionals\nfor van der Waals forces, Grimme's DFT+D (a semi-empirical correction to GGA).\nThey usually produces more accurate result, but computationally more expensive\nand sometimes numerically unstable."}),"\n",(0,l.jsx)(e.h2,{id:"algorithmic-implementation",children:"Algorithmic implementation"}),"\n",(0,l.jsx)(e.p,{children:"We can write our Schr\xf6dinger in Dirac Bra-Ket notation:"}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.mover,{accent:"true",children:[(0,l.jsx)(e.mi,{children:"H"}),(0,l.jsx)(e.mo,{children:"^"})]}),(0,l.jsxs)(e.mpadded,{children:[(0,l.jsx)(e.mi,{mathvariant:"normal",children:"\u2223"}),(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"\u27e9"})]}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mi,{children:"E"}),(0,l.jsxs)(e.mpadded,{children:[(0,l.jsx)(e.mi,{mathvariant:"normal",children:"\u2223"}),(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"\u27e9"})]})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\hat{H} \\ket{\\psi} = E\\ket{\\psi}"})]})})}),(0,l.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1.1968em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord accent",children:(0,l.jsx)(e.span,{className:"vlist-t",children:(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsxs)(e.span,{className:"vlist",style:{height:"0.9468em"},children:[(0,l.jsxs)(e.span,{style:{top:"-3em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"3em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.08125em"},children:"H"})]}),(0,l.jsxs)(e.span,{style:{top:"-3.2523em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"3em"}}),(0,l.jsx)(e.span,{className:"accent-body",style:{left:"-0.1944em"},children:(0,l.jsx)(e.span,{className:"mord",children:"^"})})]})]})})})}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,l.jsxs)(e.span,{className:"minner",children:[(0,l.jsx)(e.span,{className:"mord",children:"\u2223"}),(0,l.jsx)(e.span,{className:"mord",children:(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"})}),(0,l.jsx)(e.span,{className:"mclose",children:"\u27e9"})]}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,l.jsx)(e.span,{className:"mrel",children:"="}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,l.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,l.jsxs)(e.span,{className:"minner",children:[(0,l.jsx)(e.span,{className:"mord",children:"\u2223"}),(0,l.jsx)(e.span,{className:"mord",children:(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"})}),(0,l.jsx)(e.span,{className:"mclose",children:"\u27e9"})]})]})]})]})}),"\n",(0,l.jsxs)(e.p,{children:["we are going to solve non-interacting single particle Hamiltonian in terms of\nknown basis functions (plane waves) with unknown coefficients. We start with an\ninitial guess for the electron density ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", and construct a pseudo\npotential for the nuclear potential. In turn, we have the Hamiltonian. Solve for\n",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mi,{children:"i"})]}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\psi_i(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"\u03c8"}),(0,l.jsx)(e.span,{className:"msupsub",children:(0,l.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,l.jsxs)(e.span,{className:"vlist-r",children:[(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.3117em"},children:(0,l.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.0359em",marginRight:"0.05em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,l.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"i"})})]})}),(0,l.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.15em"},children:(0,l.jsx)(e.span,{})})})]})})]}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", subsequently ",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"n"}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"n(\\textbf{r})"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,l.jsx)(e.span,{className:"mord mathnormal",children:"n"}),(0,l.jsx)(e.span,{className:"mopen",children:"("}),(0,l.jsx)(e.span,{className:"mord text",children:(0,l.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,l.jsx)(e.span,{className:"mclose",children:")"})]})})]}),", and iterate until self\nconsistency is achieved."]}),"\n",(0,l.jsxs)("picture",{children:[(0,l.jsx)("source",{type:"image/webp",srcSet:a(7814).A}),(0,l.jsx)("img",{src:a(5525).A,alt:"self-consistent-solution"})]}),"\n",(0,l.jsxs)("p",{className:"fig-caption",children:["Self consistency loop in DFT calculation. The above screenshot was taken from lecture slide of Professor Ralph Gevauer from ",(0,l.jsx)("a",{href:"http://indico.ictp.it/event/9616/other-view?view=ictptimetable",children:" ICTP MAX School 2021"}),"."]}),"\n",(0,l.jsx)(e.p,{children:"The potential due to the ions is replaced by the pseudo potentials which removes\nthe oscillations near the atomic core (reducing number of required plane wave\nbasis vectors) and simulates the exact behavior elsewhere. The pseudo potential\nis also different for different exchange correlation functional, and it is\nspecified in the pseudo potential file. If a system had more than one type of\natom, always choose the pseudo potentials with same exchange correlation (e.g.,\nPBE)."}),"\n",(0,l.jsxs)(e.p,{children:["It is important to note that DFT is calculations are not exact solution to the\nreal systems because exact functional (",(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsx)(e.mrow,{children:(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"v"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"x"}),(0,l.jsx)(e.mi,{children:"c"})]})]})}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"v_{xc}"})]})})}),(0,l.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,l.jsxs)(e.span,{className:"base",children:[(0,l.jsx)(e.span,{className:"strut",style:{height:"0.5806em",verticalAlign:"-0.15em"}}),(0,l.jsxs)(e.span,{className:"mord",children:[(0,l.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03588em"},children:"v"}),(0,l.jsx)(e.span,{className:"msupsub",children:(0,l.jsxs)(e.span,{className:"vlist-t vlist-t2",children:[(0,l.jsxs)(e.span,{className:"vlist-r",children:[(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.1514em"},children:(0,l.jsxs)(e.span,{style:{top:"-2.55em",marginLeft:"-0.0359em",marginRight:"0.05em"},children:[(0,l.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,l.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,l.jsxs)(e.span,{className:"mord mtight",children:[(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"x"}),(0,l.jsx)(e.span,{className:"mord mathnormal mtight",children:"c"})]})})]})}),(0,l.jsx)(e.span,{className:"vlist-s",children:"\u200b"})]}),(0,l.jsx)(e.span,{className:"vlist-r",children:(0,l.jsx)(e.span,{className:"vlist",style:{height:"0.15em"},children:(0,l.jsx)(e.span,{})})})]})})]})]})})]}),") we need to solve the Kohn-Sham\nequation is not known. Therefore, we have to compare the results with\nexperimental observations. The Kohn-Sham wavefunction of orbitals is not an\napproximation to the exact wavefunction. Rather it is precisely defined property\nof any electronic system, which is uniquely determined by the density. The\nin-exactness of DFT results come from the fact that we do not know the exact\ncorrelation functional that truly describes real systems."]}),"\n",(0,l.jsx)(e.h2,{id:"plane-wave-expansion",children:"Plane-wave expansion"}),"\n",(0,l.jsx)(e.p,{children:"The wavefunctions are expanded in terms of a basis set. In quantum espresso, the\nthe basis function is plane waves. There exists other DFT codes that use\nlocalized basis function as well. Plane waves are simpler but generally requires\nmuch large number of them compared to other localized basis sets."}),"\n",(0,l.jsx)(e.span,{className:"katex-display",children:(0,l.jsxs)(e.span,{className:"katex",children:[(0,l.jsx)(e.span,{className:"katex-mathml",children:(0,l.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",display:"block",children:(0,l.jsxs)(e.semantics,{children:[(0,l.jsxs)(e.mrow,{children:[(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"\u03c8"}),(0,l.jsx)(e.mi,{children:"i"})]}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsxs)(e.munderover,{children:[(0,l.jsx)(e.mo,{children:"\u2211"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"\u03b1"}),(0,l.jsx)(e.mo,{children:"="}),(0,l.jsx)(e.mn,{children:"1"})]}),(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"N"}),(0,l.jsx)(e.mi,{children:"b"})]})]}),(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"c"}),(0,l.jsxs)(e.mrow,{children:[(0,l.jsx)(e.mi,{children:"i"}),(0,l.jsx)(e.mi,{children:"\u03b1"})]})]}),(0,l.jsxs)(e.msub,{children:[(0,l.jsx)(e.mi,{children:"f"}),(0,l.jsx)(e.mi,{children:"\u03b1"})]}),(0,l.jsx)(e.mo,{stretchy:"false",children:"("}),(0,l.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,l.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,l.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\psi_i(\\textbf{r}) 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+++ b/assets/js/f0e7ade4.fa1f166d.js
@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[6201],{8884:(e,n,l)=>{l.r(n),l.d(n,{assets:()=>d,contentTitle:()=>o,default:()=>u,frontMatter:()=>r,metadata:()=>c,toc:()=>h});var s=l(4848),i=l(8453),a=l(1432);const t="#!/bin/bash\n#PBS -q parallel24\n#PBS -l select=2:ncpus=24:mpiprocs=24:mem=96GB\n#PBS -j eo\n#PBS -N qe-project-xx\nsource /etc/profile.d/rec_modules.sh\nmodule load espresso6.5-intel_18\n## module load espresso6.5-Centos6_Intel\ncd $PBS_O_WORKDIR;\nnp=$( cat ${PBS_NODEFILE} | wc -l );\nmpirun -np $np -f ${PBS_NODEFILE} pw.x -inp qe-scf.in > qe-scf.out\n",r={title:"High Performance Computing",keywords:["HPC","High Performance Computing","Compiling Quantum Espresso","Installing Quantum Espresso","Quantum Espresso Installation","Intel MKL","Parallel Computing","PBS job","HPC job"]},o=void 0,c={id:"setup/hpc",title:"High Performance Computing",description:"In order to perform computationally heavy calculations, we would require access",source:"@site/docs/setup/hpc.mdx",sourceDirName:"setup",slug:"/setup/hpc",permalink:"/espresso/setup/hpc",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/hpc.mdx",tags:[],version:"current",frontMatter:{title:"High Performance Computing",keywords:["HPC","High Performance Computing","Compiling Quantum Espresso","Installing Quantum Espresso","Quantum Espresso Installation","Intel MKL","Parallel Computing","PBS job","HPC job"]},sidebar:"docs",previous:{title:"Installation",permalink:"/espresso/setup/install"},next:{title:"Jupyter notebooks",permalink:"/espresso/setup/jupyter"}},d={},h=[{value:"Useful UNIX commands",id:"useful-unix-commands",level:2},{value:"Running jobs at NUS HPC",id:"running-jobs-at-nus-hpc",level:2},{value:"Abort and restart a calculation",id:"abort-and-restart-a-calculation",level:2},{value:"Compiling Quantum Espresso using Intel\xae Math Kernel Library (MKL)",id:"compiling-quantum-espresso-using-intel-math-kernel-library-mkl",level:2},{value:"Installing Intel oneAPI libraries",id:"installing-intel-oneapi-libraries",level:2},{value:"Intel oneAPI Base Toolkit:",id:"intel-oneapi-base-toolkit",level:4},{value:"HPC Toolkit",id:"hpc-toolkit",level:4},{value:"Intel MKL library",id:"intel-mkl-library",level:4},{value:"Compiling Quantum Espresso with CMake",id:"compiling-quantum-espresso-with-cmake",level:2},{value:"Resources",id:"resources",level:2}];function p(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",h4:"h4",li:"li",p:"p",pre:"pre",ul:"ul",...(0,i.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.p,{children:"In order to perform computationally heavy calculations, we would require access\nto high performance computing facilities."}),"\n",(0,s.jsx)(n.h2,{id:"useful-unix-commands",children:"Useful UNIX commands"}),"\n",(0,s.jsx)(n.p,{children:"Connect to a login node via ssh:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"ssh {username}@atlas9.nus.edu.sg\n"})}),"\n",(0,s.jsx)(n.p,{children:"Secure copy files between local and remote machines:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"scp {username}@10.10.0.2:/remote/file.txt /local/directory\nscp local/file.txt {username}@10.10.0.2:/remote/directory\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check disk usage:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"du -hs .\ndu -hs /path/\n"})}),"\n",(0,s.jsx)(n.p,{children:"Rsync to synchronize two folders:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"rsync -azhv --delete /source/my_project/ /destination/my_project\n"})}),"\n",(0,s.jsx)(n.h2,{id:"running-jobs-at-nus-hpc",children:"Running jobs at NUS HPC"}),"\n",(0,s.jsx)(n.p,{children:"Check your storage quota:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc s\n"})}),"\n",(0,s.jsx)(n.p,{children:"PBS commands:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc pbs summary\n"})}),"\n",(0,s.jsx)(n.p,{children:"Example scrips for job submissions:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc pbs script parallel20\nhpc pbs vasp\n"})}),"\n",(0,s.jsx)(n.p,{children:"List available modules:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module avail\n"})}),"\n",(0,s.jsx)(n.p,{children:"Load a module:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load {module-name}\n"})}),"\n",(0,s.jsx)(n.p,{children:"Purge loaded modules:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module purge\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Quantum Espresso is already installed in NUS HPC clusters. Here is a sample job\nscript for ",(0,s.jsx)(n.a,{href:"https://nusit.nus.edu.sg/hpc/",children:"NUS HPC"})," clusters:"]}),"\n","\n",(0,s.jsx)(a.A,{language:"bash",title:"scripts/pbs_job.sh",showLineNumbers:!0,children:t}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["Notice that the lines beginning with ",(0,s.jsx)(n.code,{children:"#PBS"})," are actually PBS commands, not\ncomments. For comments, I am using ",(0,s.jsx)(n.code,{children:"##"}),"."]})}),"\n",(0,s.jsx)(n.p,{children:"Query about a queue system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -q\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check status of a particular queue system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -Qx parallel24\n"})}),"\n",(0,s.jsx)(n.p,{children:"Submitting a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qsub pbs_job.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check running jobs:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat\n"})}),"\n",(0,s.jsx)(n.p,{children:"Details about a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -f {job-id}\n"})}),"\n",(0,s.jsx)(n.p,{children:"Stopping a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qdel {job-id}\n"})}),"\n",(0,s.jsx)(n.h2,{id:"abort-and-restart-a-calculation",children:"Abort and restart a calculation"}),"\n",(0,s.jsxs)(n.p,{children:["If you need to modify certain parameters while the program is running, e.g., you\nwant to change the ",(0,s.jsx)(n.code,{children:"mixing_beta"})," value because SCF accuracy is oscillation\nwithout any sign of convergence. Create an empty file named ",(0,s.jsx)(n.code,{children:"{prefix}.EXIT"})," in\nthe directory where you have the input file or in the ",(0,s.jsx)(n.code,{children:"outdir"})," as set in the\n",(0,s.jsx)(n.code,{children:"&CONTROL"})," card of input file."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"touch {prefix}.EXIT\n"})}),"\n",(0,s.jsxs)(n.p,{children:["That will stop the program on the next iteration, and save the state. In order\nto restart, set the ",(0,s.jsx)(n.code,{children:"restart_mode"})," in ",(0,s.jsx)(n.code,{children:"&CONTROL"})," card to ",(0,s.jsx)(n.code,{children:"'restart'"})," and re-run\nafter necessary changes. You must re-submit the job with the same number of\nprocessors."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"&CONTROL\n ...\n restart_mode = 'restart'\n ...\n/\n"})}),"\n",(0,s.jsx)(n.h2,{id:"compiling-quantum-espresso-using-intel-math-kernel-library-mkl",children:"Compiling Quantum Espresso using Intel\xae Math Kernel Library (MKL)"}),"\n",(0,s.jsx)(n.p,{children:"If you need a newer or specific version of Quantum Espresso that is not\ninstalled in the NUS clusters or you have modified the source codes yourself,\nhere are the steps that I followed to successfully compile."}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["Quantum Espresso project is primarily hosted on GitLab, and its mirror is\nmaintained at ",(0,s.jsx)(n.a,{href:"https://github.com/QEF/q-e",children:"GitHub"}),". You may check their\nrepository at ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e",children:"GitLab"})," for more up to date\ninformation. The releases via GitLab can be found under:\n",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"https://gitlab.com/QEF/q-e/-/releases"})]})}),"\n",(0,s.jsxs)(n.p,{children:[(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"Download"})," and decompress the source\nfiles."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\ntar -zxvf q-e-qe-7.2.tar.gz\n"})}),"\n",(0,s.jsx)(n.p,{children:"Load the necessary modules (applicable for NUS clusters, last checked in Jun\n2022):"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load xe_2018\nmodule load fftw/3.3.7\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Go to QE directory and run ",(0,s.jsx)(n.code,{children:"configure"}),":"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\n./configure\n"})}),"\n",(0,s.jsx)(n.p,{children:"You will see output something like:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"...\nBLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nLAPACK_LIBS=\nFFT_LIBS=\n...\n"})}),"\n",(0,s.jsxs)(n.p,{children:["For me, the ",(0,s.jsx)(n.code,{children:"LAPACK_LIBS"})," and ",(0,s.jsx)(n.code,{children:"FFT_LIBS"})," libs were not automatically detected. We\nneed to specify them manually. First, get the link libraries line specific to\nyour version of MKL and other configurations from the ",(0,s.jsx)(n.a,{href:"https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl/link-line-advisor.html",children:"Intel link advisor"}),".\nFor my case, the link line was:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:l(2236).A}),(0,s.jsx)("img",{src:l(2143).A,alt:"intel-link-line-adviser",width:"600px"})]}),"\n",(0,s.jsxs)(n.p,{children:["We need to insert the link for ",(0,s.jsx)(n.code,{children:"BLAS_LIBS"}),", ",(0,s.jsx)(n.code,{children:"LAPACK_LIBS"}),", and ",(0,s.jsx)(n.code,{children:"SCALAPACK_LIBS"}),".\nWe also need to find out where is the FFTW lib located. In NUS HPC, we can use\n",(0,s.jsx)(n.code,{children:"module avail"})," command to see where a particular module is located, usually\nunder ",(0,s.jsx)(n.code,{children:"/app1/modules/"}),". Open ",(0,s.jsx)(n.code,{children:"make.inc"})," and make the following changes:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-diff",metastring:'title="make.inc"',children:"# ...\nCFLAGS = -O2 $(DFLAGS) $(IFLAGS)\nCFLAGS = -O3 $(DFLAGS) $(IFLAGS)\nF90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)\n\n# compiler flags with and without optimization for fortran-77\n# the latter is NEEDED to properly compile dlamch.f, used by lapack\n- FFLAGS = -O2 -assume byterecl -g -traceback\n+ FFLAGS = -O3 -assume byterecl -g -traceback\nFFLAGS_NOOPT = -O0 -assume byterecl -g -traceback\n# ...\n# If you have nothing better, use the local copy\n# BLAS_LIBS = $(TOPDIR)/LAPACK/libblas.a\n- BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\n+ BLAS_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n# If you have nothing better, use the local copy\n# LAPACK = liblapack\n# LAPACK_LIBS = $(TOPDIR)/external/lapack/liblapack.a\n- LAPACK =\n+ LAPACK = liblapack\n- LAPACK_LIBS =\n+ LAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n- SCALAPACK_LIBS =\n+ SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n# nothing is needed here if the internal copy of FFTW is compiled\n# (needs -D__FFTW in DFLAGS)\n\n- FFT_LIBS =\n+ FFT_LIBS = -L/app1/centos6.3/gnu/fftw/3.3.7/lib/ -lmpi\n# ...\n"})}),"\n",(0,s.jsx)(n.p,{children:"Now we are ready to compile:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"make -j8 all\n"})}),"\n",(0,s.jsxs)(n.p,{children:["I am parallelizing with 8 processors to speed things up. You may add the\n",(0,s.jsx)(n.code,{children:"q-e-qe-7.2/bin"})," path to your ",(0,s.jsx)(n.code,{children:".bashrc"}),":"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"echo 'export PATH=\"/home/svu/{username}/q-e-qe-7.2/bin:$PATH\"' >> ~/.bashrc\n"})}),"\n",(0,s.jsx)(n.p,{children:"And don't forget to load dependencies before calling QE executables."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load xe_2018\nmodule load fftw/3.3.7\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["If you are submitting job via PBS queue, you need to provide full path of the QE\nexecutables, e.g., ",(0,s.jsx)(n.code,{children:"/home/svu/{username}/q-e-qe-7.2/bin/pw.x"}),". PBS system won't\nread your bash settings, neither the relative paths of your login node would\napply."]})}),"\n",(0,s.jsx)(n.h2,{id:"installing-intel-oneapi-libraries",children:"Installing Intel oneAPI libraries"}),"\n",(0,s.jsxs)(n.p,{children:["If you need to install Intel oneAPI libraries yourself, following instructions\nmight be useful. Please refer to Intel ",(0,s.jsx)(n.a,{href:"https://www.intel.com/content/www/us/en/developer/tools/oneapi/overview.html",children:"website"}),"\nfor up to date information."]}),"\n",(0,s.jsx)(n.h4,{id:"intel-oneapi-base-toolkit",children:"Intel oneAPI Base Toolkit:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/992857b9-624c-45de-9701-f6445d845359/l_BaseKit_p_2023.2.0.49397_offline.sh\n\n# requires gnu-awk\nsudo apt update && sudo apt install -y --no-install-recommends gawk gcc g++\n\n# interactive cli installation\nsudo apt install -y --no-install-recommends ncurses-term\nsudo sh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --cli\n\n# list components included in oneAPI Base Toolkit\nsh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --list-components\n\n# install a subset of components with silent/unattended option\nsudo sh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --silent --eula accept --components intel.oneapi.lin.dpcpp-cpp-compiler:intel.oneapi.lin.mkl.devel\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["If you install oneAPI without ",(0,s.jsx)(n.code,{children:"sudo"})," privilege, it will be installed under the\nuser directory: ",(0,s.jsx)(n.code,{children:"/home/{username}/intel/oneapi/"}),". After installation is\ncompleted, the setup script will print the installation location."]})}),"\n",(0,s.jsx)(n.h4,{id:"hpc-toolkit",children:"HPC Toolkit"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0722521a-34b5-4c41-af3f-d5d14e88248d/l_HPCKit_p_2023.2.0.49440_offline.sh\nsudo sh ./l_HPCKit_p_2023.2.0.49440_offline.sh -a --silent --eula accept\n"})}),"\n",(0,s.jsx)(n.h4,{id:"intel-mkl-library",children:"Intel MKL library"}),"\n",(0,s.jsx)(n.p,{children:"Installing individual components:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/adb8a02c-4ee7-4882-97d6-a524150da358/l_onemkl_p_2023.2.0.49497_offline.sh\nsudo sh ./l_onemkl_p_2023.2.0.49497_offline.sh -a --silent --eula accept\n"})}),"\n",(0,s.jsxs)(n.p,{children:["After installation, do not forget to ",(0,s.jsx)(n.code,{children:"source"})," the environment variables before\nusing:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"source /opt/intel/oneapi/setvars.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Compile quantum espresso:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:'wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\ntar -zxvf q-e-qe-7.2.tar.gz\nrm q-e-qe-7.2.tar.gz\ncd q-e-qe-7.2\n./configure \\\n F90=mpiifort \\\n MPIF90=mpiifort \\\n CC=mpicc CXX=icc \\\n F77=mpiifort \\\n FFLAGS="-O3 -assume byterecl -g -traceback" \\\n LAPACK_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" \\\n BLAS_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" \\\n SCALAPACK_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"\nmake -j4 all\n'})}),"\n",(0,s.jsx)(n.h2,{id:"compiling-quantum-espresso-with-cmake",children:"Compiling Quantum Espresso with CMake"}),"\n",(0,s.jsxs)(n.p,{children:["Please check out the ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system",children:"official documentation"})," for more\ndetails. It requires ",(0,s.jsx)(n.code,{children:"cmake"})," version ",(0,s.jsx)(n.code,{children:"3.14"})," or later."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"apt update && apt install autoconf cmake gawk gcc g++ make\n"})}),"\n",(0,s.jsx)(n.p,{children:"I used following steps to successfully compile Quantum Espresso using 2023\nversions of Intel libraries in Ubuntu 22.04 system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\nmkdir build && cd build\ncmake -DCMAKE_C_COMPILER=mpiicc -DCMAKE_Fortran_COMPILER=mpiifort -DQE_ENABLE_SCALAPACK=ON ..\nmake -j4\nmv bin ..\ncd ..\nrm -rf build\n"})}),"\n",(0,s.jsx)(n.h2,{id:"resources",children:"Resources"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://nusit.nus.edu.sg/services/getting-started/introductory-guide-for-new-hpc-users/",children:"https://nusit.nus.edu.sg/services/getting-started/introductory-guide-for-new-hpc-users/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://help.nscc.sg/pbspro-quickstartguide/",children:"https://help.nscc.sg/pbspro-quickstartguide/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://www.youtube.com/watch?v=doudMLEaq3w",children:"https://www.youtube.com/watch?v=doudMLEaq3w"})}),"\n"]})]})}function u(e={}){const{wrapper:n}={...(0,i.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(p,{...e})}):p(e)}},2143:(e,n,l)=>{l.d(n,{A:()=>s});const s=l.p+"assets/images/intel-link-line-adviser-30a0f6af6980b2624093d9941f4f2097.png"},2236:(e,n,l)=>{l.d(n,{A:()=>s});const s=l.p+"assets/images/intel-link-line-adviser-c3f2cc310ec8d4c9ea5d90e49a5e32b9.webp"}}]);
\ No newline at end of file
+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[6201],{5428:(e,n,l)=>{l.r(n),l.d(n,{assets:()=>d,contentTitle:()=>o,default:()=>u,frontMatter:()=>r,metadata:()=>c,toc:()=>h});var s=l(4848),i=l(8453),a=l(1432);const t="#!/bin/bash\n#PBS -q parallel24\n#PBS -l select=2:ncpus=24:mpiprocs=24:mem=96GB\n#PBS -j eo\n#PBS -N qe-project-xx\nsource /etc/profile.d/rec_modules.sh\nmodule load espresso6.5-intel_18\n## module load espresso6.5-Centos6_Intel\ncd $PBS_O_WORKDIR;\nnp=$( cat ${PBS_NODEFILE} | wc -l );\nmpirun -np $np -f ${PBS_NODEFILE} pw.x -inp qe-scf.in > qe-scf.out\n",r={title:"High Performance Computing",keywords:["HPC","High Performance Computing","Compiling Quantum Espresso","Installing Quantum Espresso","Quantum Espresso Installation","Intel MKL","Parallel Computing","PBS job","HPC job"]},o=void 0,c={id:"setup/hpc",title:"High Performance Computing",description:"In order to perform computationally heavy calculations, we would require access",source:"@site/docs/setup/hpc.mdx",sourceDirName:"setup",slug:"/setup/hpc",permalink:"/espresso/setup/hpc",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/setup/hpc.mdx",tags:[],version:"current",frontMatter:{title:"High Performance Computing",keywords:["HPC","High Performance Computing","Compiling Quantum Espresso","Installing Quantum Espresso","Quantum Espresso Installation","Intel MKL","Parallel Computing","PBS job","HPC job"]},sidebar:"docs",previous:{title:"Installation",permalink:"/espresso/setup/install"},next:{title:"Jupyter notebooks",permalink:"/espresso/setup/jupyter"}},d={},h=[{value:"Useful UNIX commands",id:"useful-unix-commands",level:2},{value:"Running jobs at NUS HPC",id:"running-jobs-at-nus-hpc",level:2},{value:"Abort and restart a calculation",id:"abort-and-restart-a-calculation",level:2},{value:"Compiling Quantum Espresso using Intel\xae Math Kernel Library (MKL)",id:"compiling-quantum-espresso-using-intel-math-kernel-library-mkl",level:2},{value:"Installing Intel oneAPI libraries",id:"installing-intel-oneapi-libraries",level:2},{value:"Intel oneAPI Base Toolkit:",id:"intel-oneapi-base-toolkit",level:4},{value:"HPC Toolkit",id:"hpc-toolkit",level:4},{value:"Intel MKL library",id:"intel-mkl-library",level:4},{value:"Compiling Quantum Espresso with CMake",id:"compiling-quantum-espresso-with-cmake",level:2},{value:"Resources",id:"resources",level:2}];function p(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",h4:"h4",li:"li",p:"p",pre:"pre",ul:"ul",...(0,i.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsx)(n.p,{children:"In order to perform computationally heavy calculations, we would require access\nto high performance computing facilities."}),"\n",(0,s.jsx)(n.h2,{id:"useful-unix-commands",children:"Useful UNIX commands"}),"\n",(0,s.jsx)(n.p,{children:"Connect to a login node via ssh:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"ssh {username}@atlas9.nus.edu.sg\n"})}),"\n",(0,s.jsx)(n.p,{children:"Secure copy files between local and remote machines:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"scp {username}@10.10.0.2:/remote/file.txt /local/directory\nscp local/file.txt {username}@10.10.0.2:/remote/directory\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check disk usage:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"du -hs .\ndu -hs /path/\n"})}),"\n",(0,s.jsx)(n.p,{children:"Rsync to synchronize two folders:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"rsync -azhv --delete /source/my_project/ /destination/my_project\n"})}),"\n",(0,s.jsx)(n.h2,{id:"running-jobs-at-nus-hpc",children:"Running jobs at NUS HPC"}),"\n",(0,s.jsx)(n.p,{children:"Check your storage quota:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc s\n"})}),"\n",(0,s.jsx)(n.p,{children:"PBS commands:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc pbs summary\n"})}),"\n",(0,s.jsx)(n.p,{children:"Example scrips for job submissions:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"hpc pbs script parallel20\nhpc pbs vasp\n"})}),"\n",(0,s.jsx)(n.p,{children:"List available modules:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module avail\n"})}),"\n",(0,s.jsx)(n.p,{children:"Load a module:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load {module-name}\n"})}),"\n",(0,s.jsx)(n.p,{children:"Purge loaded modules:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module purge\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Quantum Espresso is already installed in NUS HPC clusters. Here is a sample job\nscript for ",(0,s.jsx)(n.a,{href:"https://nusit.nus.edu.sg/hpc/",children:"NUS HPC"})," clusters:"]}),"\n","\n",(0,s.jsx)(a.A,{language:"bash",title:"scripts/pbs_job.sh",showLineNumbers:!0,children:t}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["Notice that the lines beginning with ",(0,s.jsx)(n.code,{children:"#PBS"})," are actually PBS commands, not\ncomments. For comments, I am using ",(0,s.jsx)(n.code,{children:"##"}),"."]})}),"\n",(0,s.jsx)(n.p,{children:"Query about a queue system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -q\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check status of a particular queue system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -Qx parallel24\n"})}),"\n",(0,s.jsx)(n.p,{children:"Submitting a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qsub pbs_job.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Check running jobs:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat\n"})}),"\n",(0,s.jsx)(n.p,{children:"Details about a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qstat -f {job-id}\n"})}),"\n",(0,s.jsx)(n.p,{children:"Stopping a job:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"qdel {job-id}\n"})}),"\n",(0,s.jsx)(n.h2,{id:"abort-and-restart-a-calculation",children:"Abort and restart a calculation"}),"\n",(0,s.jsxs)(n.p,{children:["If you need to modify certain parameters while the program is running, e.g., you\nwant to change the ",(0,s.jsx)(n.code,{children:"mixing_beta"})," value because SCF accuracy is oscillation\nwithout any sign of convergence. Create an empty file named ",(0,s.jsx)(n.code,{children:"{prefix}.EXIT"})," in\nthe directory where you have the input file or in the ",(0,s.jsx)(n.code,{children:"outdir"})," as set in the\n",(0,s.jsx)(n.code,{children:"&CONTROL"})," card of input file."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"touch {prefix}.EXIT\n"})}),"\n",(0,s.jsxs)(n.p,{children:["That will stop the program on the next iteration, and save the state. In order\nto restart, set the ",(0,s.jsx)(n.code,{children:"restart_mode"})," in ",(0,s.jsx)(n.code,{children:"&CONTROL"})," card to ",(0,s.jsx)(n.code,{children:"'restart'"})," and re-run\nafter necessary changes. You must re-submit the job with the same number of\nprocessors."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"&CONTROL\n ...\n restart_mode = 'restart'\n ...\n/\n"})}),"\n",(0,s.jsx)(n.h2,{id:"compiling-quantum-espresso-using-intel-math-kernel-library-mkl",children:"Compiling Quantum Espresso using Intel\xae Math Kernel Library (MKL)"}),"\n",(0,s.jsx)(n.p,{children:"If you need a newer or specific version of Quantum Espresso that is not\ninstalled in the NUS clusters or you have modified the source codes yourself,\nhere are the steps that I followed to successfully compile."}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["Quantum Espresso project is primarily hosted on GitLab, and its mirror is\nmaintained at ",(0,s.jsx)(n.a,{href:"https://github.com/QEF/q-e",children:"GitHub"}),". You may check their\nrepository at ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e",children:"GitLab"})," for more up to date\ninformation. The releases via GitLab can be found under:\n",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"https://gitlab.com/QEF/q-e/-/releases"})]})}),"\n",(0,s.jsxs)(n.p,{children:[(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/releases",children:"Download"})," and decompress the source\nfiles."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\ntar -zxvf q-e-qe-7.2.tar.gz\n"})}),"\n",(0,s.jsx)(n.p,{children:"Load the necessary modules (applicable for NUS clusters, last checked in Jun\n2022):"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load xe_2018\nmodule load fftw/3.3.7\n"})}),"\n",(0,s.jsxs)(n.p,{children:["Go to QE directory and run ",(0,s.jsx)(n.code,{children:"configure"}),":"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\n./configure\n"})}),"\n",(0,s.jsx)(n.p,{children:"You will see output something like:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"...\nBLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\nLAPACK_LIBS=\nFFT_LIBS=\n...\n"})}),"\n",(0,s.jsxs)(n.p,{children:["For me, the ",(0,s.jsx)(n.code,{children:"LAPACK_LIBS"})," and ",(0,s.jsx)(n.code,{children:"FFT_LIBS"})," libs were not automatically detected. We\nneed to specify them manually. First, get the link libraries line specific to\nyour version of MKL and other configurations from the ",(0,s.jsx)(n.a,{href:"https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/onemkl/link-line-advisor.html",children:"Intel link advisor"}),".\nFor my case, the link line was:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:l(2236).A}),(0,s.jsx)("img",{src:l(2143).A,alt:"intel-link-line-adviser",width:"600px"})]}),"\n",(0,s.jsxs)(n.p,{children:["We need to insert the link for ",(0,s.jsx)(n.code,{children:"BLAS_LIBS"}),", ",(0,s.jsx)(n.code,{children:"LAPACK_LIBS"}),", and ",(0,s.jsx)(n.code,{children:"SCALAPACK_LIBS"}),".\nWe also need to find out where is the FFTW lib located. In NUS HPC, we can use\n",(0,s.jsx)(n.code,{children:"module avail"})," command to see where a particular module is located, usually\nunder ",(0,s.jsx)(n.code,{children:"/app1/modules/"}),". Open ",(0,s.jsx)(n.code,{children:"make.inc"})," and make the following changes:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-diff",metastring:'title="make.inc"',children:"# ...\nCFLAGS = -O2 $(DFLAGS) $(IFLAGS)\nCFLAGS = -O3 $(DFLAGS) $(IFLAGS)\nF90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)\n\n# compiler flags with and without optimization for fortran-77\n# the latter is NEEDED to properly compile dlamch.f, used by lapack\n- FFLAGS = -O2 -assume byterecl -g -traceback\n+ FFLAGS = -O3 -assume byterecl -g -traceback\nFFLAGS_NOOPT = -O0 -assume byterecl -g -traceback\n# ...\n# If you have nothing better, use the local copy\n# BLAS_LIBS = $(TOPDIR)/LAPACK/libblas.a\n- BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core\n+ BLAS_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n# If you have nothing better, use the local copy\n# LAPACK = liblapack\n# LAPACK_LIBS = $(TOPDIR)/external/lapack/liblapack.a\n- LAPACK =\n+ LAPACK = liblapack\n- LAPACK_LIBS =\n+ LAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n- SCALAPACK_LIBS =\n+ SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl\n\n# nothing is needed here if the internal copy of FFTW is compiled\n# (needs -D__FFTW in DFLAGS)\n\n- FFT_LIBS =\n+ FFT_LIBS = -L/app1/centos6.3/gnu/fftw/3.3.7/lib/ -lmpi\n# ...\n"})}),"\n",(0,s.jsx)(n.p,{children:"Now we are ready to compile:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"make -j8 all\n"})}),"\n",(0,s.jsxs)(n.p,{children:["I am parallelizing with 8 processors to speed things up. You may add the\n",(0,s.jsx)(n.code,{children:"q-e-qe-7.2/bin"})," path to your ",(0,s.jsx)(n.code,{children:".bashrc"}),":"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"echo 'export PATH=\"/home/svu/{username}/q-e-qe-7.2/bin:$PATH\"' >> ~/.bashrc\n"})}),"\n",(0,s.jsx)(n.p,{children:"And don't forget to load dependencies before calling QE executables."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"module load xe_2018\nmodule load fftw/3.3.7\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["If you are submitting job via PBS queue, you need to provide full path of the QE\nexecutables, e.g., ",(0,s.jsx)(n.code,{children:"/home/svu/{username}/q-e-qe-7.2/bin/pw.x"}),". PBS system won't\nread your bash settings, neither the relative paths of your login node would\napply."]})}),"\n",(0,s.jsx)(n.h2,{id:"installing-intel-oneapi-libraries",children:"Installing Intel oneAPI libraries"}),"\n",(0,s.jsxs)(n.p,{children:["If you need to install Intel oneAPI libraries yourself, following instructions\nmight be useful. Please refer to Intel ",(0,s.jsx)(n.a,{href:"https://www.intel.com/content/www/us/en/developer/tools/oneapi/overview.html",children:"website"}),"\nfor up to date information."]}),"\n",(0,s.jsx)(n.h4,{id:"intel-oneapi-base-toolkit",children:"Intel oneAPI Base Toolkit:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/992857b9-624c-45de-9701-f6445d845359/l_BaseKit_p_2023.2.0.49397_offline.sh\n\n# requires gnu-awk\nsudo apt update && sudo apt install -y --no-install-recommends gawk gcc g++\n\n# interactive cli installation\nsudo apt install -y --no-install-recommends ncurses-term\nsudo sh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --cli\n\n# list components included in oneAPI Base Toolkit\nsh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --list-components\n\n# install a subset of components with silent/unattended option\nsudo sh ./l_BaseKit_p_2023.2.0.49397_offline.sh -a --silent --eula accept --components intel.oneapi.lin.dpcpp-cpp-compiler:intel.oneapi.lin.mkl.devel\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["If you install oneAPI without ",(0,s.jsx)(n.code,{children:"sudo"})," privilege, it will be installed under the\nuser directory: ",(0,s.jsx)(n.code,{children:"/home/{username}/intel/oneapi/"}),". After installation is\ncompleted, the setup script will print the installation location."]})}),"\n",(0,s.jsx)(n.h4,{id:"hpc-toolkit",children:"HPC Toolkit"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0722521a-34b5-4c41-af3f-d5d14e88248d/l_HPCKit_p_2023.2.0.49440_offline.sh\nsudo sh ./l_HPCKit_p_2023.2.0.49440_offline.sh -a --silent --eula accept\n"})}),"\n",(0,s.jsx)(n.h4,{id:"intel-mkl-library",children:"Intel MKL library"}),"\n",(0,s.jsx)(n.p,{children:"Installing individual components:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/adb8a02c-4ee7-4882-97d6-a524150da358/l_onemkl_p_2023.2.0.49497_offline.sh\nsudo sh ./l_onemkl_p_2023.2.0.49497_offline.sh -a --silent --eula accept\n"})}),"\n",(0,s.jsxs)(n.p,{children:["After installation, do not forget to ",(0,s.jsx)(n.code,{children:"source"})," the environment variables before\nusing:"]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"source /opt/intel/oneapi/setvars.sh\n"})}),"\n",(0,s.jsx)(n.p,{children:"Compile quantum espresso:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:'wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz\ntar -zxvf q-e-qe-7.2.tar.gz\nrm q-e-qe-7.2.tar.gz\ncd q-e-qe-7.2\n./configure \\\n F90=mpiifort \\\n MPIF90=mpiifort \\\n CC=mpicc CXX=icc \\\n F77=mpiifort \\\n FFLAGS="-O3 -assume byterecl -g -traceback" \\\n LAPACK_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" \\\n BLAS_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" \\\n SCALAPACK_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"\nmake -j4 all\n'})}),"\n",(0,s.jsx)(n.h2,{id:"compiling-quantum-espresso-with-cmake",children:"Compiling Quantum Espresso with CMake"}),"\n",(0,s.jsxs)(n.p,{children:["Please check out the ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system",children:"official documentation"})," for more\ndetails. It requires ",(0,s.jsx)(n.code,{children:"cmake"})," version ",(0,s.jsx)(n.code,{children:"3.14"})," or later."]}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"apt update && apt install autoconf cmake gawk gcc g++ make\n"})}),"\n",(0,s.jsx)(n.p,{children:"I used following steps to successfully compile Quantum Espresso using 2023\nversions of Intel libraries in Ubuntu 22.04 system:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"cd q-e-qe-7.2\nmkdir build && cd build\ncmake -DCMAKE_C_COMPILER=mpiicc -DCMAKE_Fortran_COMPILER=mpiifort -DQE_ENABLE_SCALAPACK=ON ..\nmake -j4\nmv bin ..\ncd ..\nrm -rf build\n"})}),"\n",(0,s.jsx)(n.h2,{id:"resources",children:"Resources"}),"\n",(0,s.jsxs)(n.ul,{children:["\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://nusit.nus.edu.sg/services/getting-started/introductory-guide-for-new-hpc-users/",children:"https://nusit.nus.edu.sg/services/getting-started/introductory-guide-for-new-hpc-users/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://help.nscc.sg/pbspro-quickstartguide/",children:"https://help.nscc.sg/pbspro-quickstartguide/"})}),"\n",(0,s.jsx)(n.li,{children:(0,s.jsx)(n.a,{href:"https://www.youtube.com/watch?v=doudMLEaq3w",children:"https://www.youtube.com/watch?v=doudMLEaq3w"})}),"\n"]})]})}function u(e={}){const{wrapper:n}={...(0,i.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(p,{...e})}):p(e)}},2143:(e,n,l)=>{l.d(n,{A:()=>s});const s=l.p+"assets/images/intel-link-line-adviser-30a0f6af6980b2624093d9941f4f2097.png"},2236:(e,n,l)=>{l.d(n,{A:()=>s});const s=l.p+"assets/images/intel-link-line-adviser-c3f2cc310ec8d4c9ea5d90e49a5e32b9.webp"}}]);
\ No newline at end of file
diff --git a/assets/js/f21bf01f.9642f582.js b/assets/js/f21bf01f.9642f582.js
new file mode 100644
index 00000000..d57610ff
--- /dev/null
+++ b/assets/js/f21bf01f.9642f582.js
@@ -0,0 +1 @@
+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[7277],{410:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>m,contentTitle:()=>d,default:()=>p,frontMatter:()=>l,metadata:()=>f,toc:()=>u});var s=t(4848),a=t(8453),i=t(1432);t(6025);const o='# load the pw.x input from file\nload_fromPWI fe_scf_fm.in\n\n# dual is the ratio ecutrho/ecutwfc\nforeach dual { 4 8 12 } {\n\n set fid [open etot-vs-ecutwfc.dual$dual.dat w]\n\n foreach ecutwfc [seq 25 5 50] {\n\n set name pw.Fe.scf.ecutwfc-$ecutwfc.dual-$dual\n\n SYSTEM "ecutwfc = $ecutwfc\n ecutrho = $ecutwfc*$dual "\n runPW $name.in\n\n set Etot [pwo_totene $name.out]\n puts $fid "$ecutwfc $Etot"\n }\n\n close $fid\n}\n',c="load_fromPWI fe_scf_fm.in\n\nSYSTEM \" ecutwfc = 40\n ecutrho = 320 \"\n\nset name Fe\n\nrunPW pw.$name.scf.in\n\nCONTROL { calculation = 'nscf' }\nSYSTEM { occupations = 'tetrahedra' ,\n degauss = , ! this is how variable is unset in PWTK\n}\nK_POINTS automatic {\n 12 12 12 1 1 1\n}\nrunPW pw.$name.nscf.in\n\nDOS \"\n fildos = '$name.dos.dat'\n Emin = 5.0\n Emax = 20.0,\n DeltaE = 0.1\n\"\nrunDOS dos.$name.in\n\nPROJWFC \"\n filpdos = '$name.pdos.dat'\n Emin = 5.0\n Emax = 20.0,\n DeltaE = 0.1\n\"\nrunPROJWFC projwfc.$name.in\n",r="# this is a specification for crystal structure\nCRYSTAL\n\n# primitive lattice vectors (in Angstroms)\nPRIMVEC\n 2.8681404710 0.0000000000 0.0000000000\n 0.0000000000 2.8681404710 0.0000000000\n 0.0000000000 0.0000000000 2.8681404710\n\n# conventional lattice vectors (in Angstroms)\nCONVVEC\n 2.8681404710 0.0000000000 0.0000000000\n 0.0000000000 2.8681404710 0.0000000000\n 0.0000000000 0.0000000000 2.8681404710\n\n# First number stands for number of atoms in primitive cell\n# the second number is always 1 for PRIMCOORD coordinates\n# followed by atomic coordinates (in Angstroms) and forces:\n# AtNum X Y Z Fx Fy Fz\nPRIMCOORD\n 2 1\n 26 0.0000000000 0.0000000000 0.0000000000 0.00 0.00 0.01\n 26 1.4340702350 1.4340702350 1.4340702350 0.00 0.00 -0.01\n",l={title:"Magnetic system: bulk iron",sidebar_label:"Fe (magnetic)"},d=void 0,f={id:"hands-on/fe",title:"Magnetic system: bulk iron",description:"I am following this example from the [ICTP online school 2021](",source:"@site/docs/hands-on/fe.mdx",sourceDirName:"hands-on",slug:"/hands-on/fe",permalink:"/espresso/hands-on/fe",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/fe.mdx",tags:[],version:"current",frontMatter:{title:"Magnetic system: bulk iron",sidebar_label:"Fe (magnetic)"},sidebar:"docs",previous:{title:"GaAs",permalink:"/espresso/hands-on/GaAs"},next:{title:"Ni (spin pol. bands)",permalink:"/espresso/hands-on/ni"}},m={},u=[{value:"Convergence test for USPP",id:"convergence-test-for-uspp",level:2},{value:"Density of states calculation",id:"density-of-states-calculation",level:2},{value:"Paramagnetism",id:"paramagnetism",level:2},{value:"Visualizing magnetic moments",id:"visualizing-magnetic-moments",level:2}];function h(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsxs)(n.p,{children:["I am following this example from the ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/materials-for-max-qe2021-online-school",children:"ICTP online school 2021"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:["We will perform the SCF KS orbital calculations on magnetic (",(0,s.jsx)(n.code,{children:"nspin=2"}),") iron.\nSince the d-orbitals of Fe atom are localized/ hard, we will use ultra-soft\npseudo potential (USPP)."]}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsx)(n.p,{children:"If we have crystal structure with only one atom per unit cell, or only one type\nof atoms, the only possible ordering is ferromagnetic. In such cases, we need to\nform supercell with more number of atoms or label multiple atoms separately, so\nthat their magnetic orientation could be different thus having the possibility\nof ferro- or antiferromagnetic final states."})}),"\n",(0,s.jsx)(n.p,{children:"Run the SCF calculations for both ferro- and antiferromagnetic structures.\nNotice that for ferromagnetic, we have BCC structure with only one type of atom,\nwhile we use simple cubic structure for antiferromagnetic case with two\ndifferent atomic labels. For antiferromagnetic calculation, we need to start\nwith opposite initial spins."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pw.x -i pw.scf.fe_fm.in > pw.scf.fe_fm.out\npw.x -i pw.scf.fe_afm.in > pw.scf.fe_afm.out\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["In case of the AFM calculation, if we have started with FM (say, for both atom\ntypes ",(0,s.jsx)(n.code,{children:"starting_magnetization=0.6"})," ), the calculation would still converge to\nAFM state as it is the true ground state for this system, albeit it would take\nmore iteration to converge. If a system has complex potential surface with local\nminima, it it possible to get different final state magnetization depending on\nthe starting magnetization. In such cases, a stricter convergence criteria might\nhelp."]})}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["In case of ultrasoft pseudo potentials, the Quantum Espresso default of\n",(0,s.jsx)(n.code,{children:"ecutrho"})," 4 times of ",(0,s.jsx)(n.code,{children:"ecutoff"})," is not sufficient. We need to set ",(0,s.jsx)(n.code,{children:"ecutrho"})," 8 or\neven 12 times that of ",(0,s.jsx)(n.code,{children:"ecutoff"}),". We must test the convergence for our set\nvalues."]})}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-for-uspp",children:"Convergence test for USPP"}),"\n",(0,s.jsx)(n.p,{children:"Below is the PWTK script file:"}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe_ecut.pwtk",showLineNumbers:!0,children:o}),"\n",(0,s.jsx)(n.p,{children:"Run the script:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk fe_ecut.pwtk\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5296).A}),(0,s.jsx)("img",{src:t(2571).A,alt:"fe-convergence"})]}),"\n",(0,s.jsx)(n.h2,{id:"density-of-states-calculation",children:"Density of states calculation"}),"\n",(0,s.jsx)(n.p,{children:"PWTK script to calculate DOS and p-DOS:"}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe_dos.pwtk",showLineNumbers:!0,children:c}),"\n",(0,s.jsx)(n.p,{children:"Below is the plots of total and projected density of states."}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(4343).A}),(0,s.jsx)("img",{src:t(718).A,alt:"fe-dos"})]}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5813).A}),(0,s.jsx)("img",{src:t(792).A,alt:"fe-pdos"})]}),"\n",(0,s.jsxs)(n.p,{children:["Also see bandstructure of Fe with and without ",(0,s.jsx)(n.a,{href:"soc#bandstructure-of-fe-with-soc",children:"SOC"}),"."]}),"\n",(0,s.jsx)(n.h2,{id:"paramagnetism",children:"Paramagnetism"}),"\n",(0,s.jsx)(n.p,{children:"Paramagnetic materials have fluctuating magnetic moments that may not be\nproperly described DFT. One approach is to model paramagnetic materials in DFT\ncalculation by building a large supercell and assign randomly oriented magnetic\nmoments."}),"\n",(0,s.jsx)(n.p,{children:"Also note that DFT assumes zero temperature, so it makes sense to perform FM or\nAFM calculation for magnetic systems."}),"\n",(0,s.jsx)(n.h2,{id:"visualizing-magnetic-moments",children:"Visualizing magnetic moments"}),"\n",(0,s.jsxs)(n.p,{children:["We can use ",(0,s.jsx)(n.a,{href:"http://www.xcrysden.org",children:"XCrySDen"})," to visualize the orientation of\nmagnetic moments. XCrySDen cannot directly read the Quantum Espresso output\nfiles for magnetic moment vectors, instead we need to create the input ",(0,s.jsx)(n.code,{children:".xsf"}),"\nfile with magnetic moments as force vector. You can also change the background\ncolor from black from the Palette Menu which is located in the left of File\nmenu."]}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe.xsf",showLineNumbers:!0,children:r}),"\n",(0,s.jsxs)(n.p,{children:["Open the file from XCrySDen Menu: ",(0,s.jsx)(n.strong,{children:"File \u2192 Open Structure \u2192 Open XSF"}),". Then go\nto ",(0,s.jsx)(n.strong,{children:"Display"})," menu and select ",(0,s.jsx)(n.strong,{children:"Forces"}),". If you want to adjust scaling for the\nforce vectors, go to ",(0,s.jsx)(n.strong,{children:"Modify \u2192 Force Settings"})," and set suitable Length factor."]}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(1921).A}),(0,s.jsx)("img",{src:t(636).A,alt:"fe-magnetic-structure",width:"450px"})]})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(h,{...e})}):h(e)}},2571:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-convergence-2aefca15b3e0939d06ca680afb8a71a1.png"},5296:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-convergence-1caa80f7711acec59f3b9525d07b8390.webp"},718:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-dos-27c1fcc8eaec7d396fa1bc74be579cc2.png"},4343:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-dos-45bd46db4a4f74412e22c64fb9c918d2.webp"},636:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-magnetic-structure-6333f03af80ee46bef29023302cf3bd7.png"},1921:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-magnetic-structure-1ce9f8ece4ab92800fa14b0eccf00352.webp"},792:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-pdos-776c198dd46078519795539284ddfcd0.png"},5813:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-pdos-a6849fd938c58dcc54c60d2f9dd711c5.webp"}}]);
\ No newline at end of file
diff --git a/assets/js/f21bf01f.9b0b6ca7.js b/assets/js/f21bf01f.9b0b6ca7.js
deleted file mode 100644
index 796ab17a..00000000
--- a/assets/js/f21bf01f.9b0b6ca7.js
+++ /dev/null
@@ -1 +0,0 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[7277],{5064:(e,n,t)=>{t.r(n),t.d(n,{assets:()=>m,contentTitle:()=>d,default:()=>p,frontMatter:()=>l,metadata:()=>f,toc:()=>u});var s=t(4848),a=t(8453),i=t(1432);t(6025);const o='# load the pw.x input from file\nload_fromPWI fe_scf_fm.in\n\n# dual is the ratio ecutrho/ecutwfc\nforeach dual { 4 8 12 } {\n\n set fid [open etot-vs-ecutwfc.dual$dual.dat w]\n\n foreach ecutwfc [seq 25 5 50] {\n\n set name pw.Fe.scf.ecutwfc-$ecutwfc.dual-$dual\n\n SYSTEM "ecutwfc = $ecutwfc\n ecutrho = $ecutwfc*$dual "\n runPW $name.in\n\n set Etot [pwo_totene $name.out]\n puts $fid "$ecutwfc $Etot"\n }\n\n close $fid\n}\n',c="load_fromPWI fe_scf_fm.in\n\nSYSTEM \" ecutwfc = 40\n ecutrho = 320 \"\n\nset name Fe\n\nrunPW pw.$name.scf.in\n\nCONTROL { calculation = 'nscf' }\nSYSTEM { occupations = 'tetrahedra' ,\n degauss = , ! this is how variable is unset in PWTK\n}\nK_POINTS automatic {\n 12 12 12 1 1 1\n}\nrunPW pw.$name.nscf.in\n\nDOS \"\n fildos = '$name.dos.dat'\n Emin = 5.0\n Emax = 20.0,\n DeltaE = 0.1\n\"\nrunDOS dos.$name.in\n\nPROJWFC \"\n filpdos = '$name.pdos.dat'\n Emin = 5.0\n Emax = 20.0,\n DeltaE = 0.1\n\"\nrunPROJWFC projwfc.$name.in\n",r="# this is a specification for crystal structure\nCRYSTAL\n\n# primitive lattice vectors (in Angstroms)\nPRIMVEC\n 2.8681404710 0.0000000000 0.0000000000\n 0.0000000000 2.8681404710 0.0000000000\n 0.0000000000 0.0000000000 2.8681404710\n\n# conventional lattice vectors (in Angstroms)\nCONVVEC\n 2.8681404710 0.0000000000 0.0000000000\n 0.0000000000 2.8681404710 0.0000000000\n 0.0000000000 0.0000000000 2.8681404710\n\n# First number stands for number of atoms in primitive cell\n# the second number is always 1 for PRIMCOORD coordinates\n# followed by atomic coordinates (in Angstroms) and forces:\n# AtNum X Y Z Fx Fy Fz\nPRIMCOORD\n 2 1\n 26 0.0000000000 0.0000000000 0.0000000000 0.00 0.00 0.01\n 26 1.4340702350 1.4340702350 1.4340702350 0.00 0.00 -0.01\n",l={title:"Magnetic system: bulk iron",sidebar_label:"Fe (magnetic)"},d=void 0,f={id:"hands-on/fe",title:"Magnetic system: bulk iron",description:"I am following this example from the [ICTP online school 2021](",source:"@site/docs/hands-on/fe.mdx",sourceDirName:"hands-on",slug:"/hands-on/fe",permalink:"/espresso/hands-on/fe",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/fe.mdx",tags:[],version:"current",frontMatter:{title:"Magnetic system: bulk iron",sidebar_label:"Fe (magnetic)"},sidebar:"docs",previous:{title:"GaAs",permalink:"/espresso/hands-on/GaAs"},next:{title:"Ni (spin pol. bands)",permalink:"/espresso/hands-on/ni"}},m={},u=[{value:"Convergence test for USPP",id:"convergence-test-for-uspp",level:2},{value:"Density of states calculation",id:"density-of-states-calculation",level:2},{value:"Paramagnetism",id:"paramagnetism",level:2},{value:"Visualizing magnetic moments",id:"visualizing-magnetic-moments",level:2}];function h(e){const n={a:"a",admonition:"admonition",code:"code",h2:"h2",p:"p",pre:"pre",strong:"strong",...(0,a.R)(),...e.components};return(0,s.jsxs)(s.Fragment,{children:[(0,s.jsxs)(n.p,{children:["I am following this example from the ",(0,s.jsx)(n.a,{href:"https://gitlab.com/QEF/materials-for-max-qe2021-online-school",children:"ICTP online school 2021"}),"."]}),"\n",(0,s.jsxs)(n.p,{children:["We will perform the SCF KS orbital calculations on magnetic (",(0,s.jsx)(n.code,{children:"nspin=2"}),") iron.\nSince the d-orbitals of Fe atom are localized/ hard, we will use ultra-soft\npseudo potential (USPP)."]}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsx)(n.p,{children:"If we have crystal structure with only one atom per unit cell, or only one type\nof atoms, the only possible ordering is ferromagnetic. In such cases, we need to\nform supercell with more number of atoms or label multiple atoms separately, so\nthat their magnetic orientation could be different thus having the possibility\nof ferro- or antiferromagnetic final states."})}),"\n",(0,s.jsx)(n.p,{children:"Run the SCF calculations for both ferro- and antiferromagnetic structures.\nNotice that for ferromagnetic, we have BCC structure with only one type of atom,\nwhile we use simple cubic structure for antiferromagnetic case with two\ndifferent atomic labels. For antiferromagnetic calculation, we need to start\nwith opposite initial spins."}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pw.x -i pw.scf.fe_fm.in > pw.scf.fe_fm.out\npw.x -i pw.scf.fe_afm.in > pw.scf.fe_afm.out\n"})}),"\n",(0,s.jsx)(n.admonition,{type:"note",children:(0,s.jsxs)(n.p,{children:["In case of the AFM calculation, if we have started with FM (say, for both atom\ntypes ",(0,s.jsx)(n.code,{children:"starting_magnetization=0.6"})," ), the calculation would still converge to\nAFM state as it is the true ground state for this system, albeit it would take\nmore iteration to converge. If a system has complex potential surface with local\nminima, it it possible to get different final state magnetization depending on\nthe starting magnetization. In such cases, a stricter convergence criteria might\nhelp."]})}),"\n",(0,s.jsx)(n.admonition,{type:"info",children:(0,s.jsxs)(n.p,{children:["In case of ultrasoft pseudo potentials, the Quantum Espresso default of\n",(0,s.jsx)(n.code,{children:"ecutrho"})," 4 times of ",(0,s.jsx)(n.code,{children:"ecutoff"})," is not sufficient. We need to set ",(0,s.jsx)(n.code,{children:"ecutrho"})," 8 or\neven 12 times that of ",(0,s.jsx)(n.code,{children:"ecutoff"}),". We must test the convergence for our set\nvalues."]})}),"\n",(0,s.jsx)(n.h2,{id:"convergence-test-for-uspp",children:"Convergence test for USPP"}),"\n",(0,s.jsx)(n.p,{children:"Below is the PWTK script file:"}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe_ecut.pwtk",showLineNumbers:!0,children:o}),"\n",(0,s.jsx)(n.p,{children:"Run the script:"}),"\n",(0,s.jsx)(n.pre,{children:(0,s.jsx)(n.code,{className:"language-bash",children:"pwtk fe_ecut.pwtk\n"})}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5296).A}),(0,s.jsx)("img",{src:t(2571).A,alt:"fe-convergence"})]}),"\n",(0,s.jsx)(n.h2,{id:"density-of-states-calculation",children:"Density of states calculation"}),"\n",(0,s.jsx)(n.p,{children:"PWTK script to calculate DOS and p-DOS:"}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe_dos.pwtk",showLineNumbers:!0,children:c}),"\n",(0,s.jsx)(n.p,{children:"Below is the plots of total and projected density of states."}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(4343).A}),(0,s.jsx)("img",{src:t(718).A,alt:"fe-dos"})]}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(5813).A}),(0,s.jsx)("img",{src:t(792).A,alt:"fe-pdos"})]}),"\n",(0,s.jsxs)(n.p,{children:["Also see bandstructure of Fe with and without ",(0,s.jsx)(n.a,{href:"soc#bandstructure-of-fe-with-soc",children:"SOC"}),"."]}),"\n",(0,s.jsx)(n.h2,{id:"paramagnetism",children:"Paramagnetism"}),"\n",(0,s.jsx)(n.p,{children:"Paramagnetic materials have fluctuating magnetic moments that may not be\nproperly described DFT. One approach is to model paramagnetic materials in DFT\ncalculation by building a large supercell and assign randomly oriented magnetic\nmoments."}),"\n",(0,s.jsx)(n.p,{children:"Also note that DFT assumes zero temperature, so it makes sense to perform FM or\nAFM calculation for magnetic systems."}),"\n",(0,s.jsx)(n.h2,{id:"visualizing-magnetic-moments",children:"Visualizing magnetic moments"}),"\n",(0,s.jsxs)(n.p,{children:["We can use ",(0,s.jsx)(n.a,{href:"http://www.xcrysden.org",children:"XCrySDen"})," to visualize the orientation of\nmagnetic moments. XCrySDen cannot directly read the Quantum Espresso output\nfiles for magnetic moment vectors, instead we need to create the input ",(0,s.jsx)(n.code,{children:".xsf"}),"\nfile with magnetic moments as force vector. You can also change the background\ncolor from black from the Palette Menu which is located in the left of File\nmenu."]}),"\n","\n",(0,s.jsx)(i.A,{language:"bash",title:"src/fe/fe.xsf",showLineNumbers:!0,children:r}),"\n",(0,s.jsxs)(n.p,{children:["Open the file from XCrySDen Menu: ",(0,s.jsx)(n.strong,{children:"File \u2192 Open Structure \u2192 Open XSF"}),". Then go\nto ",(0,s.jsx)(n.strong,{children:"Display"})," menu and select ",(0,s.jsx)(n.strong,{children:"Forces"}),". If you want to adjust scaling for the\nforce vectors, go to ",(0,s.jsx)(n.strong,{children:"Modify \u2192 Force Settings"})," and set suitable Length factor."]}),"\n",(0,s.jsxs)("picture",{children:[(0,s.jsx)("source",{type:"image/webp",srcSet:t(1921).A}),(0,s.jsx)("img",{src:t(636).A,alt:"fe-magnetic-structure",width:"450px"})]})]})}function p(e={}){const{wrapper:n}={...(0,a.R)(),...e.components};return n?(0,s.jsx)(n,{...e,children:(0,s.jsx)(h,{...e})}):h(e)}},2571:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-convergence-2aefca15b3e0939d06ca680afb8a71a1.png"},5296:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-convergence-1caa80f7711acec59f3b9525d07b8390.webp"},718:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-dos-27c1fcc8eaec7d396fa1bc74be579cc2.png"},4343:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-dos-45bd46db4a4f74412e22c64fb9c918d2.webp"},636:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-magnetic-structure-6333f03af80ee46bef29023302cf3bd7.png"},1921:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-magnetic-structure-1ce9f8ece4ab92800fa14b0eccf00352.webp"},792:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-pdos-776c198dd46078519795539284ddfcd0.png"},5813:(e,n,t)=>{t.d(n,{A:()=>s});const s=t.p+"assets/images/fe-pdos-a6849fd938c58dcc54c60d2f9dd711c5.webp"}}]);
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diff --git a/assets/js/fb82bcb7.84756885.js b/assets/js/fb82bcb7.56376cf7.js
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@@ -1 +1 @@
-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[5281],{5837:(e,s,n)=>{n.r(s),n.d(s,{assets:()=>c,contentTitle:()=>o,default:()=>d,frontMatter:()=>a,metadata:()=>r,toc:()=>l});var t=n(4848),i=n(8453);const a={title:"Bandstructure of topological insulating Bi2Se3",sidebar_label:"Bi2Se3 (TI)"},o=void 0,r={id:"hands-on/Bi2Se3",title:"Bandstructure of topological insulating Bi2Se3",description:"Topological insulators are a special class of material that is insulating in the",source:"@site/docs/hands-on/Bi2Se3.md",sourceDirName:"hands-on",slug:"/hands-on/Bi2Se3",permalink:"/espresso/hands-on/Bi2Se3",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/Bi2Se3.md",tags:[],version:"current",frontMatter:{title:"Bandstructure of topological insulating Bi2Se3",sidebar_label:"Bi2Se3 (TI)"},sidebar:"docs",previous:{title:"Spin-Orbit Coupling",permalink:"/espresso/hands-on/soc"},next:{title:"Dielectric constant",permalink:"/espresso/hands-on/epsilon"}},c={},l=[{value:"Resources",id:"resources",level:2}];function p(e){const s={a:"a",annotation:"annotation",code:"code",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,i.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsxs)(s.p,{children:["Topological insulators are a special class of material that is insulating in the\nbulk, however exhibit conducting states in the surface.\nBi",(0,t.jsx)("sub",{children:"2"}),"Se",(0,t.jsx)("sub",{children:"3"})," is such a material. Spin orbit coupling and\nbreaking of the inversion symmetry at the surface of the crystal is crucial to\nthe existence of the Dirac surface state. Here we will calculate the\nbandstructure step by step: first for the bulk, next including SOC, and finally\nfor the slab. Please check the respective ",(0,t.jsx)(s.a,{href:"https://github.com/pranabdas/espresso/tree/master/src/Bi2Se3",children:"input files"}),". I followed the\nfollowing steps:"]}),"\n",(0,t.jsx)(s.pre,{children:(0,t.jsx)(s.code,{className:"language-bash",children:"# SCF calculation for bulk\nmpirun -np 24 pw.x -i pw.scf.bi2se3_01.in > pw.scf.bi2se3_01.out\n# bands calculation for bulk\nmpirun -np 24 pw.x -i pw.bands.bi2se3_01.in > pw.bands.bi2se3_01.out\n# post processing for bulk bands\nmpirun -np 24 bands.x -i pp.bands.bi2se3_01.in > pp.bands.bi2se3_01.out\n\n# for bulk with SOC\nmpirun -np 24 pw.x -i pw.scf.bi2se3_02.in > pw.scf.bi2se3_02.out\nmpirun -np 24 pw.x -i pw.bands.bi2se3_02.in > pw.bands.bi2se3_02.out\nmpirun -np 24 bands.x -i pp.bands.bi2se3_02.in > pp.bands.bi2se3_02.out\n\n# slab calculation\nmpirun -np 24 pw.x -i pw.scf.bi2se3_03.in > pw.scf.bi2se3_03.out\nmpirun -np 24 pw.x -i pw.bands.bi2se3_03.in > pw.bands.bi2se3_03.out\nmpirun -np 24 bands.x -i pp.bands.bi2se3_03.in > pp.bands.bi2se3_03.out\n\n# DOS\nmpirun -np 24 pw.x -i pw.nscf.bi2se3_04.in > pw.nscf.bi2se3_04.out\nmpirun -np 24 dos.x -i pp.dos.bi2se3_04.in > pp.dos.bi2se3_04.out\n"})}),"\n",(0,t.jsxs)(s.p,{children:["For the slab calculation the periodicity of the lattice was broken along the\nc-axis to artificially add 10 \u212b vacuum. In above calculation electronic spin\nwas not considered (meaning the states are degenerate with spin up and down).\nIf ",(0,t.jsx)(s.code,{children:"starting_magnetization"})," is set to zero (or not given) the code makes a\nspin-orbit calculation without spin magnetization. It assumes that time reversal\nsymmetry holds and it does not calculate the magnetization. The states are\nstill two-component spinors but the total magnetization is zero."]}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:n(2970).A}),(0,t.jsx)("img",{src:n(2737).A,alt:"Bi2Se3-bands"})]}),"\n",(0,t.jsx)(s.p,{children:"Notice that for the Dirac surface states the gap did not completely close at the\nFermi energy. This is possibly due to finite size effect. We could repeat the\ncalculation with larger vacuum, and see what happens. Also the Fermi energy\nestimation seems incorrect."}),"\n",(0,t.jsxs)(s.p,{children:["In order to sample the ",(0,t.jsxs)(s.span,{className:"katex",children:[(0,t.jsx)(s.span,{className:"katex-mathml",children:(0,t.jsx)(s.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,t.jsxs)(s.semantics,{children:[(0,t.jsx)(s.mrow,{children:(0,t.jsx)(s.mi,{mathvariant:"normal",children:"\u0393"})}),(0,t.jsx)(s.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,t.jsx)(s.span,{className:"katex-html","aria-hidden":"true",children:(0,t.jsxs)(s.span,{className:"base",children:[(0,t.jsx)(s.span,{className:"strut",style:{height:"0.6833em"}}),(0,t.jsx)(s.span,{className:"mord",children:"\u0393"})]})})]})," point for our DOS calculation, an odd k-grid\nmesh (25\u271525\u27155) was used. The signature of Dirac cone is evident from the DOS\nfigure."]}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:n(6708).A}),(0,t.jsx)("img",{src:n(2871).A,alt:"Bi2Se3-dos"})]}),"\n",(0,t.jsx)(s.h2,{id:"resources",children:"Resources"}),"\n",(0,t.jsxs)(s.ul,{children:["\n",(0,t.jsx)(s.li,{children:(0,t.jsx)(s.a,{href:"https://docs.quantumatk.com/tutorials/topological_insulator_bi2se3/topological_insulator_bi2se3.html",children:"https://docs.quantumatk.com/tutorials/topological_insulator_bi2se3/"})}),"\n"]})]})}function d(e={}){const{wrapper:s}={...(0,i.R)(),...e.components};return s?(0,t.jsx)(s,{...e,children:(0,t.jsx)(p,{...e})}):p(e)}},2737:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-bands-4f1ec6a96553c148f399d1e7d559974b.png"},2970:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-bands-398bb56f7ede3a3314f95ee86bc5ada8.webp"},2871:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-dos-f7444238983f1683a714c9184984d972.png"},6708:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-dos-9b13e51a7bcda6fbee0ca43d715fac7b.webp"},8453:(e,s,n)=>{n.d(s,{R:()=>o,x:()=>r});var t=n(6540);const i={},a=t.createContext(i);function o(e){const s=t.useContext(a);return t.useMemo((function(){return"function"==typeof e?e(s):{...s,...e}}),[s,e])}function r(e){let s;return s=e.disableParentContext?"function"==typeof e.components?e.components(i):e.components||i:o(e.components),t.createElement(a.Provider,{value:s},e.children)}}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[5281],{8850:(e,s,n)=>{n.r(s),n.d(s,{assets:()=>c,contentTitle:()=>o,default:()=>d,frontMatter:()=>a,metadata:()=>r,toc:()=>l});var t=n(4848),i=n(8453);const a={title:"Bandstructure of topological insulating Bi2Se3",sidebar_label:"Bi2Se3 (TI)"},o=void 0,r={id:"hands-on/Bi2Se3",title:"Bandstructure of topological insulating Bi2Se3",description:"Topological insulators are a special class of material that is insulating in the",source:"@site/docs/hands-on/Bi2Se3.md",sourceDirName:"hands-on",slug:"/hands-on/Bi2Se3",permalink:"/espresso/hands-on/Bi2Se3",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/Bi2Se3.md",tags:[],version:"current",frontMatter:{title:"Bandstructure of topological insulating Bi2Se3",sidebar_label:"Bi2Se3 (TI)"},sidebar:"docs",previous:{title:"Spin-Orbit Coupling",permalink:"/espresso/hands-on/soc"},next:{title:"Dielectric constant",permalink:"/espresso/hands-on/epsilon"}},c={},l=[{value:"Resources",id:"resources",level:2}];function p(e){const s={a:"a",annotation:"annotation",code:"code",h2:"h2",li:"li",math:"math",mi:"mi",mrow:"mrow",p:"p",pre:"pre",semantics:"semantics",span:"span",ul:"ul",...(0,i.R)(),...e.components};return(0,t.jsxs)(t.Fragment,{children:[(0,t.jsxs)(s.p,{children:["Topological insulators are a special class of material that is insulating in the\nbulk, however exhibit conducting states in the surface.\nBi",(0,t.jsx)("sub",{children:"2"}),"Se",(0,t.jsx)("sub",{children:"3"})," is such a material. Spin orbit coupling and\nbreaking of the inversion symmetry at the surface of the crystal is crucial to\nthe existence of the Dirac surface state. Here we will calculate the\nbandstructure step by step: first for the bulk, next including SOC, and finally\nfor the slab. Please check the respective ",(0,t.jsx)(s.a,{href:"https://github.com/pranabdas/espresso/tree/master/src/Bi2Se3",children:"input files"}),". I followed the\nfollowing steps:"]}),"\n",(0,t.jsx)(s.pre,{children:(0,t.jsx)(s.code,{className:"language-bash",children:"# SCF calculation for bulk\nmpirun -np 24 pw.x -i pw.scf.bi2se3_01.in > pw.scf.bi2se3_01.out\n# bands calculation for bulk\nmpirun -np 24 pw.x -i pw.bands.bi2se3_01.in > pw.bands.bi2se3_01.out\n# post processing for bulk bands\nmpirun -np 24 bands.x -i pp.bands.bi2se3_01.in > pp.bands.bi2se3_01.out\n\n# for bulk with SOC\nmpirun -np 24 pw.x -i pw.scf.bi2se3_02.in > pw.scf.bi2se3_02.out\nmpirun -np 24 pw.x -i pw.bands.bi2se3_02.in > pw.bands.bi2se3_02.out\nmpirun -np 24 bands.x -i pp.bands.bi2se3_02.in > pp.bands.bi2se3_02.out\n\n# slab calculation\nmpirun -np 24 pw.x -i pw.scf.bi2se3_03.in > pw.scf.bi2se3_03.out\nmpirun -np 24 pw.x -i pw.bands.bi2se3_03.in > pw.bands.bi2se3_03.out\nmpirun -np 24 bands.x -i pp.bands.bi2se3_03.in > pp.bands.bi2se3_03.out\n\n# DOS\nmpirun -np 24 pw.x -i pw.nscf.bi2se3_04.in > pw.nscf.bi2se3_04.out\nmpirun -np 24 dos.x -i pp.dos.bi2se3_04.in > pp.dos.bi2se3_04.out\n"})}),"\n",(0,t.jsxs)(s.p,{children:["For the slab calculation the periodicity of the lattice was broken along the\nc-axis to artificially add 10 \u212b vacuum. In above calculation electronic spin\nwas not considered (meaning the states are degenerate with spin up and down).\nIf ",(0,t.jsx)(s.code,{children:"starting_magnetization"})," is set to zero (or not given) the code makes a\nspin-orbit calculation without spin magnetization. It assumes that time reversal\nsymmetry holds and it does not calculate the magnetization. The states are\nstill two-component spinors but the total magnetization is zero."]}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:n(2970).A}),(0,t.jsx)("img",{src:n(2737).A,alt:"Bi2Se3-bands"})]}),"\n",(0,t.jsx)(s.p,{children:"Notice that for the Dirac surface states the gap did not completely close at the\nFermi energy. This is possibly due to finite size effect. We could repeat the\ncalculation with larger vacuum, and see what happens. Also the Fermi energy\nestimation seems incorrect."}),"\n",(0,t.jsxs)(s.p,{children:["In order to sample the ",(0,t.jsxs)(s.span,{className:"katex",children:[(0,t.jsx)(s.span,{className:"katex-mathml",children:(0,t.jsx)(s.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,t.jsxs)(s.semantics,{children:[(0,t.jsx)(s.mrow,{children:(0,t.jsx)(s.mi,{mathvariant:"normal",children:"\u0393"})}),(0,t.jsx)(s.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,t.jsx)(s.span,{className:"katex-html","aria-hidden":"true",children:(0,t.jsxs)(s.span,{className:"base",children:[(0,t.jsx)(s.span,{className:"strut",style:{height:"0.6833em"}}),(0,t.jsx)(s.span,{className:"mord",children:"\u0393"})]})})]})," point for our DOS calculation, an odd k-grid\nmesh (25\u271525\u27155) was used. The signature of Dirac cone is evident from the DOS\nfigure."]}),"\n",(0,t.jsxs)("picture",{children:[(0,t.jsx)("source",{type:"image/webp",srcSet:n(6708).A}),(0,t.jsx)("img",{src:n(2871).A,alt:"Bi2Se3-dos"})]}),"\n",(0,t.jsx)(s.h2,{id:"resources",children:"Resources"}),"\n",(0,t.jsxs)(s.ul,{children:["\n",(0,t.jsx)(s.li,{children:(0,t.jsx)(s.a,{href:"https://docs.quantumatk.com/tutorials/topological_insulator_bi2se3/topological_insulator_bi2se3.html",children:"https://docs.quantumatk.com/tutorials/topological_insulator_bi2se3/"})}),"\n"]})]})}function d(e={}){const{wrapper:s}={...(0,i.R)(),...e.components};return s?(0,t.jsx)(s,{...e,children:(0,t.jsx)(p,{...e})}):p(e)}},2737:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-bands-4f1ec6a96553c148f399d1e7d559974b.png"},2970:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-bands-398bb56f7ede3a3314f95ee86bc5ada8.webp"},2871:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-dos-f7444238983f1683a714c9184984d972.png"},6708:(e,s,n)=>{n.d(s,{A:()=>t});const t=n.p+"assets/images/Bi2Se3-dos-9b13e51a7bcda6fbee0ca43d715fac7b.webp"},8453:(e,s,n)=>{n.d(s,{R:()=>o,x:()=>r});var t=n(6540);const i={},a=t.createContext(i);function o(e){const s=t.useContext(a);return t.useMemo((function(){return"function"==typeof e?e(s):{...s,...e}}),[s,e])}function r(e){let s;return s=e.disableParentContext?"function"==typeof e.components?e.components(i):e.components||i:o(e.components),t.createElement(a.Provider,{value:s},e.children)}}}]);
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diff --git a/assets/js/fd4f819a.f2674733.js b/assets/js/fd4f819a.dd41e9a6.js
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-"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[6424],{9917:(s,e,a)=>{a.r(e),a.d(e,{assets:()=>h,contentTitle:()=>r,default:()=>p,frontMatter:()=>c,metadata:()=>m,toc:()=>d});var n=a(4848),t=a(8453),i=a(1432);const l="&DOS\n prefix='silicon',\n outdir='./tmp/',\n fildos='si_dos.dat',\n emin=-9.0,\n emax=16.0\n/\n",c={title:"Density of States calculation",sidebar_label:"DOS calculation"},r=void 0,m={id:"hands-on/dos",title:"Density of States calculation",description:"Electronic density of states is an important property of a material.",source:"@site/docs/hands-on/dos.mdx",sourceDirName:"hands-on",slug:"/hands-on/dos",permalink:"/espresso/hands-on/dos",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/dos.mdx",tags:[],version:"current",frontMatter:{title:"Density of States calculation",sidebar_label:"DOS calculation"},sidebar:"docs",previous:{title:"Structure optimization",permalink:"/espresso/hands-on/structure-optimization"},next:{title:"Bandstructure",permalink:"/espresso/hands-on/bands"}},h={},d=[];function o(s){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",li:"li",math:"math",mi:"mi",mn:"mn",mo:"mo",mrow:"mrow",msup:"msup",mtext:"mtext",ol:"ol",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",...(0,t.R)(),...s.components};return(0,n.jsxs)(n.Fragment,{children:[(0,n.jsx)(e.p,{children:"Electronic density of states is an important property of a material."}),"\n",(0,n.jsxs)(e.p,{children:[(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"\u03c1"}),(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"}),(0,n.jsx)(e.mi,{children:"d"}),(0,n.jsx)(e.mi,{children:"E"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\rho(E)dE"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"\u03c1"}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mclose",children:")"}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"})]})})]})," = number of electronic states in the energy interval ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{separator:"true",children:","}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{children:"+"}),(0,n.jsx)(e.mi,{children:"d"}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"(E, E + dE)"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mpunct",children:","}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"+"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mclose",children:")"})]})]})]})]}),"\n",(0,n.jsx)(e.p,{children:"Before we can run the Density of States (DOS) calculation, we need"}),"\n",(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Perform fixed-ion self consistent filed (scf) calculation. In plane-wave\nbased DFT calculations the electronic density is expressed by functions of the\nform ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"exp"}),(0,n.jsx)(e.mo,{children:"\u2061"}),(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"i"}),(0,n.jsx)(e.mtext,{mathvariant:"bold",children:"k"}),(0,n.jsx)(e.mo,{children:"\u22c5"}),(0,n.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\exp (i \\textbf{k} \\cdot \\textbf{r})"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mop",children:"exp"}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"i"}),(0,n.jsx)(e.span,{className:"mord text",children:(0,n.jsx)(e.span,{className:"mord textbf",children:"k"})}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\u22c5"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord text",children:(0,n.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,n.jsx)(e.span,{className:"mclose",children:")"})]})]})]})," with energy given by\n",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{children:"="}),(0,n.jsxs)(e.msup,{children:[(0,n.jsx)(e.mi,{mathvariant:"normal",children:"\u210f"}),(0,n.jsx)(e.mn,{children:"2"})]}),(0,n.jsxs)(e.msup,{children:[(0,n.jsx)(e.mi,{children:"k"}),(0,n.jsx)(e.mn,{children:"2"})]}),(0,n.jsx)(e.mi,{mathvariant:"normal",children:"/"}),(0,n.jsx)(e.mn,{children:"2"}),(0,n.jsx)(e.mi,{children:"m"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"E = \\hbar^2k^2/2m"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,n.jsx)(e.span,{className:"mrel",children:"="}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1.0641em",verticalAlign:"-0.25em"}}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord",children:"\u210f"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsx)(e.span,{className:"vlist-t",children:(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.8141em"},children:(0,n.jsxs)(e.span,{style:{top:"-3.063em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsx)(e.span,{className:"mord mtight",children:"2"})})]})})})})})]}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsx)(e.span,{className:"vlist-t",children:(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.8141em"},children:(0,n.jsxs)(e.span,{style:{top:"-3.063em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsx)(e.span,{className:"mord mtight",children:"2"})})]})})})})})]}),(0,n.jsx)(e.span,{className:"mord",children:"/2"}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"m"})]})]})]}),"."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Perform non-self consistent field (nscf) calculation with denser k-point\ngrid. A large number of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]})," points are required DOS calculation, as the accuracy\nof DOS depends on the integration in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]})," space."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Finally, the DOS can be determined by integrating the electron density in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]}),"\nspace."]}),"\n"]}),"\n"]}),"\n",(0,n.jsxs)(e.p,{children:["I have created a new input file (",(0,n.jsx)(e.code,{children:"pw.scf.silicon_dos.in"}),") which is very much the same as\nour previous scf input file except some parameters are modified. You can find\nall the input files in my ",(0,n.jsx)(e.a,{href:"https://github.com/pranabdas/espresso/",children:"GitHub repository"}),". We used the lattice constant value that\nwe obtained from the relaxation calculation. We should not directly use the\nexperimental/real lattice constant values. Depending on the method and\npseudo-potential, it might result stress in the system. We have increased the\n",(0,n.jsx)(e.code,{children:"ecutwfc"})," to have better precision. We run the scf calculation:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.scf.silicon_dos.in > pw.scf.silicon_dos.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Next, we have prepared the input file for the ",(0,n.jsx)(e.code,{children:"nscf"})," calculation. Where is have\nadded ",(0,n.jsx)(e.code,{children:"occupations"})," in the ",(0,n.jsx)(e.code,{children:"&system"})," card as ",(0,n.jsx)(e.code,{children:"tetrahedra"})," (appropriate for DOS\ncalculation). We have increased the number of k-points to 12 \xd7 12 \xd7 12 with\nautomatic option. Also specify ",(0,n.jsx)(e.code,{children:"nosym = .TRUE."})," to avoid generation of\nadditional k-points in low symmetry cases. ",(0,n.jsx)(e.code,{children:"outdir"})," and ",(0,n.jsx)(e.code,{children:"prefix"})," must be the\nsame as in the ",(0,n.jsx)(e.code,{children:"scf"})," step, some of the inputs and output are read from previous\nstep. Here we can specify a larger number of ",(0,n.jsx)(e.code,{children:"nbnd"})," to calculate unoccupied\nbands. Number of occupied bands can be found in the ",(0,n.jsx)(e.code,{children:"scf"})," output as number of\nKohn-Sham states."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.nscf.silicon_dos.in > pw.nscf.silicon_dos.out\n"})}),"\n",(0,n.jsx)(e.p,{children:"Now our final step is to calculate the density of states. The DOS input file as\nfollows:"}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/silicon/pp.dos.silicon.in",showLineNumbers:!0,children:l}),"\n",(0,n.jsx)(e.p,{children:"We run:"}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"dos.x < pp.dos.silicon.in > pp.dos.silicon.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["The DOS data in the ",(0,n.jsx)(e.code,{children:"si_dos.dat"})," file that we specified in our input file. We\ncan plot the DOS:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-python",metastring:'title="notebooks/silicon-dos.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\n# load data\nenergy, dos, idos = np.loadtxt('../src/silicon/si_dos.dat', unpack=True)\n\n# make plot\nplt.figure(figsize = (12, 6))\nplt.plot(energy, dos, linewidth=0.75, color='red')\nplt.yticks([])\nplt.xlabel('Energy (eV)')\nplt.ylabel('DOS')\nplt.axvline(x=6.642, linewidth=0.5, color='k', linestyle=(0, (8, 10)))\nplt.xlim(-6, 16)\nplt.ylim(0, )\nplt.fill_between(energy, 0, dos, where=(energy < 6.642), facecolor='red', alpha=0.25)\nplt.text(6, 1.7, 'Fermi energy', fontsize= med, rotation=90)\nplt.show()\n"})}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(1725).A}),(0,n.jsx)("img",{src:a(4336).A,alt:"silicon-dos"})]}),"\n",(0,n.jsx)(e.admonition,{title:"Important",type:"info",children:(0,n.jsxs)(e.p,{children:["For a set of calculation, we must keep the ",(0,n.jsx)(e.code,{children:"prefix"})," same. For example, the\n",(0,n.jsx)(e.strong,{children:"nscf"})," or ",(0,n.jsx)(e.strong,{children:"bands"})," calculation uses the wavefunction calculated by the\n",(0,n.jsx)(e.strong,{children:"scf"})," calculation. When performing different calculations, for example you\nchange a parameter and want to see the changes, you must use different output\nfolder or unique ",(0,n.jsx)(e.code,{children:"prefix"})," for different calculations so that the outputs do not\nget mixed."]})}),"\n",(0,n.jsx)(e.admonition,{type:"tip",children:(0,n.jsxs)(e.p,{children:["Sometimes it is important to sample the ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]})," point for DOS calculation\n(e.g., the conducting bands cross the Fermi surface only at ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{mathvariant:"normal",children:"\u0393"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\Gamma"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord",children:"\u0393"})]})})]})," point). In\nsuch cases, we need to use odd k-grid (e.g., 9\u27159\u27155)."]})})]})}function p(s={}){const{wrapper:e}={...(0,t.R)(),...s.components};return e?(0,n.jsx)(e,{...s,children:(0,n.jsx)(o,{...s})}):o(s)}},4336:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/silicon-dos-9d095ddb8c71cd03ee572f2fe9f8356c.png"},1725:(s,e,a)=>{a.d(e,{A:()=>n});const n=a.p+"assets/images/silicon-dos-edf95503cd6527685b73ada318c5cf68.webp"}}]);
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+"use strict";(self.webpackChunkespresso=self.webpackChunkespresso||[]).push([[6424],{4707:(s,e,a)=>{a.r(e),a.d(e,{assets:()=>h,contentTitle:()=>r,default:()=>p,frontMatter:()=>c,metadata:()=>m,toc:()=>d});var n=a(4848),t=a(8453),i=a(1432);const l="&DOS\n prefix='silicon',\n outdir='./tmp/',\n fildos='si_dos.dat',\n emin=-9.0,\n emax=16.0\n/\n",c={title:"Density of States calculation",sidebar_label:"DOS calculation"},r=void 0,m={id:"hands-on/dos",title:"Density of States calculation",description:"Electronic density of states is an important property of a material.",source:"@site/docs/hands-on/dos.mdx",sourceDirName:"hands-on",slug:"/hands-on/dos",permalink:"/espresso/hands-on/dos",draft:!1,unlisted:!1,editUrl:"https://github.com/pranabdas/espresso/blob/main/docs/hands-on/dos.mdx",tags:[],version:"current",frontMatter:{title:"Density of States calculation",sidebar_label:"DOS calculation"},sidebar:"docs",previous:{title:"Structure optimization",permalink:"/espresso/hands-on/structure-optimization"},next:{title:"Bandstructure",permalink:"/espresso/hands-on/bands"}},h={},d=[];function o(s){const e={a:"a",admonition:"admonition",annotation:"annotation",code:"code",li:"li",math:"math",mi:"mi",mn:"mn",mo:"mo",mrow:"mrow",msup:"msup",mtext:"mtext",ol:"ol",p:"p",pre:"pre",semantics:"semantics",span:"span",strong:"strong",...(0,t.R)(),...s.components};return(0,n.jsxs)(n.Fragment,{children:[(0,n.jsx)(e.p,{children:"Electronic density of states is an important property of a material."}),"\n",(0,n.jsxs)(e.p,{children:[(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"\u03c1"}),(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"}),(0,n.jsx)(e.mi,{children:"d"}),(0,n.jsx)(e.mi,{children:"E"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\rho(E)dE"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"\u03c1"}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mclose",children:")"}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"})]})})]})," = number of electronic states in the energy interval ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{separator:"true",children:","}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{children:"+"}),(0,n.jsx)(e.mi,{children:"d"}),(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"(E, E + dE)"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mpunct",children:","}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.1667em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"+"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"d"}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mclose",children:")"})]})]})]})]}),"\n",(0,n.jsx)(e.p,{children:"Before we can run the Density of States (DOS) calculation, we need"}),"\n",(0,n.jsxs)(e.ol,{children:["\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Perform fixed-ion self consistent filed (scf) calculation. In plane-wave\nbased DFT calculations the electronic density is expressed by functions of the\nform ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"exp"}),(0,n.jsx)(e.mo,{children:"\u2061"}),(0,n.jsx)(e.mo,{stretchy:"false",children:"("}),(0,n.jsx)(e.mi,{children:"i"}),(0,n.jsx)(e.mtext,{mathvariant:"bold",children:"k"}),(0,n.jsx)(e.mo,{children:"\u22c5"}),(0,n.jsx)(e.mtext,{mathvariant:"bold",children:"r"}),(0,n.jsx)(e.mo,{stretchy:"false",children:")"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"\\exp (i \\textbf{k} \\cdot \\textbf{r})"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mop",children:"exp"}),(0,n.jsx)(e.span,{className:"mopen",children:"("}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"i"}),(0,n.jsx)(e.span,{className:"mord text",children:(0,n.jsx)(e.span,{className:"mord textbf",children:"k"})}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}}),(0,n.jsx)(e.span,{className:"mbin",children:"\u22c5"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2222em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1em",verticalAlign:"-0.25em"}}),(0,n.jsx)(e.span,{className:"mord text",children:(0,n.jsx)(e.span,{className:"mord textbf",children:"r"})}),(0,n.jsx)(e.span,{className:"mclose",children:")"})]})]})]})," with energy given by\n",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsxs)(e.mrow,{children:[(0,n.jsx)(e.mi,{children:"E"}),(0,n.jsx)(e.mo,{children:"="}),(0,n.jsxs)(e.msup,{children:[(0,n.jsx)(e.mi,{mathvariant:"normal",children:"\u210f"}),(0,n.jsx)(e.mn,{children:"2"})]}),(0,n.jsxs)(e.msup,{children:[(0,n.jsx)(e.mi,{children:"k"}),(0,n.jsx)(e.mn,{children:"2"})]}),(0,n.jsx)(e.mi,{mathvariant:"normal",children:"/"}),(0,n.jsx)(e.mn,{children:"2"}),(0,n.jsx)(e.mi,{children:"m"})]}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"E = \\hbar^2k^2/2m"})]})})}),(0,n.jsxs)(e.span,{className:"katex-html","aria-hidden":"true",children:[(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6833em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.05764em"},children:"E"}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}}),(0,n.jsx)(e.span,{className:"mrel",children:"="}),(0,n.jsx)(e.span,{className:"mspace",style:{marginRight:"0.2778em"}})]}),(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"1.0641em",verticalAlign:"-0.25em"}}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord",children:"\u210f"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsx)(e.span,{className:"vlist-t",children:(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.8141em"},children:(0,n.jsxs)(e.span,{style:{top:"-3.063em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsx)(e.span,{className:"mord mtight",children:"2"})})]})})})})})]}),(0,n.jsxs)(e.span,{className:"mord",children:[(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"}),(0,n.jsx)(e.span,{className:"msupsub",children:(0,n.jsx)(e.span,{className:"vlist-t",children:(0,n.jsx)(e.span,{className:"vlist-r",children:(0,n.jsx)(e.span,{className:"vlist",style:{height:"0.8141em"},children:(0,n.jsxs)(e.span,{style:{top:"-3.063em",marginRight:"0.05em"},children:[(0,n.jsx)(e.span,{className:"pstrut",style:{height:"2.7em"}}),(0,n.jsx)(e.span,{className:"sizing reset-size6 size3 mtight",children:(0,n.jsx)(e.span,{className:"mord mtight",children:"2"})})]})})})})})]}),(0,n.jsx)(e.span,{className:"mord",children:"/2"}),(0,n.jsx)(e.span,{className:"mord mathnormal",children:"m"})]})]})]}),"."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Perform non-self consistent field (nscf) calculation with denser k-point\ngrid. A large number of ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]})," points are required DOS calculation, as the accuracy\nof DOS depends on the integration in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]})," space."]}),"\n"]}),"\n",(0,n.jsxs)(e.li,{children:["\n",(0,n.jsxs)(e.p,{children:["Finally, the DOS can be determined by integrating the electron density in ",(0,n.jsxs)(e.span,{className:"katex",children:[(0,n.jsx)(e.span,{className:"katex-mathml",children:(0,n.jsx)(e.math,{xmlns:"http://www.w3.org/1998/Math/MathML",children:(0,n.jsxs)(e.semantics,{children:[(0,n.jsx)(e.mrow,{children:(0,n.jsx)(e.mi,{children:"k"})}),(0,n.jsx)(e.annotation,{encoding:"application/x-tex",children:"k"})]})})}),(0,n.jsx)(e.span,{className:"katex-html","aria-hidden":"true",children:(0,n.jsxs)(e.span,{className:"base",children:[(0,n.jsx)(e.span,{className:"strut",style:{height:"0.6944em"}}),(0,n.jsx)(e.span,{className:"mord mathnormal",style:{marginRight:"0.03148em"},children:"k"})]})})]}),"\nspace."]}),"\n"]}),"\n"]}),"\n",(0,n.jsxs)(e.p,{children:["I have created a new input file (",(0,n.jsx)(e.code,{children:"pw.scf.silicon_dos.in"}),") which is very much the same as\nour previous scf input file except some parameters are modified. You can find\nall the input files in my ",(0,n.jsx)(e.a,{href:"https://github.com/pranabdas/espresso/",children:"GitHub repository"}),". We used the lattice constant value that\nwe obtained from the relaxation calculation. We should not directly use the\nexperimental/real lattice constant values. Depending on the method and\npseudo-potential, it might result stress in the system. We have increased the\n",(0,n.jsx)(e.code,{children:"ecutwfc"})," to have better precision. We run the scf calculation:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.scf.silicon_dos.in > pw.scf.silicon_dos.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["Next, we have prepared the input file for the ",(0,n.jsx)(e.code,{children:"nscf"})," calculation. Where is have\nadded ",(0,n.jsx)(e.code,{children:"occupations"})," in the ",(0,n.jsx)(e.code,{children:"&system"})," card as ",(0,n.jsx)(e.code,{children:"tetrahedra"})," (appropriate for DOS\ncalculation). We have increased the number of k-points to 12 \xd7 12 \xd7 12 with\nautomatic option. Also specify ",(0,n.jsx)(e.code,{children:"nosym = .TRUE."})," to avoid generation of\nadditional k-points in low symmetry cases. ",(0,n.jsx)(e.code,{children:"outdir"})," and ",(0,n.jsx)(e.code,{children:"prefix"})," must be the\nsame as in the ",(0,n.jsx)(e.code,{children:"scf"})," step, some of the inputs and output are read from previous\nstep. Here we can specify a larger number of ",(0,n.jsx)(e.code,{children:"nbnd"})," to calculate unoccupied\nbands. Number of occupied bands can be found in the ",(0,n.jsx)(e.code,{children:"scf"})," output as number of\nKohn-Sham states."]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"pw.x < pw.nscf.silicon_dos.in > pw.nscf.silicon_dos.out\n"})}),"\n",(0,n.jsx)(e.p,{children:"Now our final step is to calculate the density of states. The DOS input file as\nfollows:"}),"\n","\n",(0,n.jsx)(i.A,{language:"bash",title:"src/silicon/pp.dos.silicon.in",showLineNumbers:!0,children:l}),"\n",(0,n.jsx)(e.p,{children:"We run:"}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-bash",children:"dos.x < pp.dos.silicon.in > pp.dos.silicon.out\n"})}),"\n",(0,n.jsxs)(e.p,{children:["The DOS data in the ",(0,n.jsx)(e.code,{children:"si_dos.dat"})," file that we specified in our input file. We\ncan plot the DOS:"]}),"\n",(0,n.jsx)(e.pre,{children:(0,n.jsx)(e.code,{className:"language-python",metastring:'title="notebooks/silicon-dos.ipynb" showLineNumbers',children:"import matplotlib.pyplot as plt\nfrom matplotlib import rcParamsDefault\nimport numpy as np\n%matplotlib inline\n\n# load data\nenergy, dos, idos = np.loadtxt('../src/silicon/si_dos.dat', unpack=True)\n\n# make plot\nplt.figure(figsize = (12, 6))\nplt.plot(energy, dos, linewidth=0.75, color='red')\nplt.yticks([])\nplt.xlabel('Energy (eV)')\nplt.ylabel('DOS')\nplt.axvline(x=6.642, linewidth=0.5, color='k', linestyle=(0, (8, 10)))\nplt.xlim(-6, 16)\nplt.ylim(0, )\nplt.fill_between(energy, 0, dos, where=(energy < 6.642), facecolor='red', alpha=0.25)\nplt.text(6, 1.7, 'Fermi energy', fontsize= med, rotation=90)\nplt.show()\n"})}),"\n",(0,n.jsxs)("picture",{children:[(0,n.jsx)("source",{type:"image/webp",srcSet:a(1725).A}),(0,n.jsx)("img",{src:a(4336).A,alt:"silicon-dos"})]}),"\n",(0,n.jsx)(e.admonition,{title:"Important",type:"info",children:(0,n.jsxs)(e.p,{children:["For a set of calculation, we must keep the ",(0,n.jsx)(e.code,{children:"prefix"})," same. For example, the\n",(0,n.jsx)(e.strong,{children:"nscf"})," or ",(0,n.jsx)(e.strong,{children:"bands"})," calculation uses the wavefunction calculated by the\n",(0,n.jsx)(e.strong,{children:"scf"})," calculation. 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