diff --git a/docs/hands-on/scf.mdx b/docs/hands-on/scf.mdx index ae53b3ec..67d4bef5 100755 --- a/docs/hands-on/scf.mdx +++ b/docs/hands-on/scf.mdx @@ -24,17 +24,20 @@ Three `INPUT_CARDS`: `ATOMIC_SPECIES`, `ATOMIC_POSITIONS`, and `K_POINTS` in calculations. Below is our input file [pw.scf.silicon.in]( -https://github.com/pranabdas/espresso/) for silicon in standard diamond (FCC) -structure. The input files are typically named with `.in` prefix, while output -files are named with `.out` prefix for their easier identification. The input -parameters are organized in `&namelists` followed by their fields or cards. The -`&control`, `&system`, and `&electrons` namelists are required. There are also -optional `&cell` and `&ions`, you must provide them if your calculation require -them. Most parameters in the `namelists` have default values (which may or may -not suit your needs), however some variables you must always provide. Comment -lines can be added with lines starting with a `!` like in Fortran. Also, -parameter names are not case-sensitive, i.e., `&control` and `&CONTROL` are the -same. +https://github.com/pranabdas/espresso/tree/main/src/silicon) for silicon in +standard diamond (FCC) structure. Note that Quantum ESPRESSO uses primitive unit +cell when `CELL_PARAMETERS` are not provided. One can use any other type of cell +e.g., conventional unit cell or supercell by specifying corresponding +`CELL_PARAMETERS` and `ATOMIC_POSITIONS`.The input files are typically named +with `.in` prefix, while output files are named with `.out` prefix for their +easier identification. The input parameters are organized in `&namelists` +followed by their fields or cards. The `&control`, `&system`, and `&electrons` +namelists are required. There are also optional `&cell` and `&ions`, you must +provide them if your calculation require them. Most parameters in the +`namelists` have default values (which may or may not suit your needs), however +some variables you must always provide. Comment lines can be added with lines +starting with a `!` like in FORTRAN. Also, parameter names are not +case-sensitive as in FORTRAN, i.e., `&control` and `&CONTROL` are the same. import CodeBlock from '@theme/CodeBlock'; import pw_scf_silicon_in from '!!raw-loader!/src/silicon/pw.scf.silicon.in'; @@ -45,9 +48,8 @@ I am using the pseudo potential file (`Si.pz-vbc.UPF`) downloaded from [Quantum Espresso Website](https://www.quantum-espresso.org/pseudopotentials). You must read the **PWscf user manual** for in-depth understanding. Check the -`qe-x.x/PW/Doc/` folder under your installation directory. There is also another -file `INPUT_PW.html` regarding the details of input parameters. PW stands for -plane waves. +`qe-x.x/PW/Doc/` folder under your installation directory. Also see +`INPUT_PW.html` describing various input parameters. PW stands for plane waves. Run `pw.x` in self consistent mode for silicon. @@ -59,8 +61,9 @@ mpirun -np 4 pw.x -inp pw.scf.silicon.in > pw.scf.silicon.out :::note -Note that I have added the executable path to my bash/zsh profile, otherwise you -have to provide the full path where the `pw.x` executable is located. +I have added the Quantum ESPRESSO executable directory to the `PATH` environment +variable in bash/zsh profile, otherwise we have to type the full path of `pw.x` +executable location. ::: @@ -158,4 +161,4 @@ would be 4 bands for 8 electrons in case of non spin-polarized systems. ## Resources - https://www.quantum-espresso.org/Doc/pw_user_guide/ -- [Quantum Espresso Input Generator](https://www.materialscloud.org/work/tools/qeinputgenerator) (can help crating QE input files) +- [Quantum Espresso Input Generator](https://www.materialscloud.org/work/tools/qeinputgenerator) (can help creating QE input files) diff --git a/package-lock.json b/package-lock.json index 7032e698..8108b32d 100644 --- a/package-lock.json +++ b/package-lock.json @@ -8,8 +8,8 @@ "name": "espresso", "version": "0.1.0", "dependencies": { - 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"version": "5.4.3", - "resolved": "https://registry.npmjs.org/typescript/-/typescript-5.4.3.tgz", - "integrity": "sha512-KrPd3PKaCLr78MalgiwJnA25Nm8HAmdwN3mYUYZgG/wizIo9EainNVQI9/yDavtVFRN2h3k8uf3GLHuhDMgEHg==", + "version": "5.4.4", + "resolved": "https://registry.npmjs.org/typescript/-/typescript-5.4.4.tgz", + "integrity": "sha512-dGE2Vv8cpVvw28v8HCPqyb08EzbBURxDpuhJvTrusShUfGnhHBafDsLdS1EhhxyL6BJQE+2cT3dDPAv+MQ6oLw==", "peer": true, "bin": { "tsc": "bin/tsc", diff --git a/package.json b/package.json index 1f148237..4f501939 100644 --- a/package.json +++ b/package.json @@ -15,8 +15,8 @@ "write-heading-ids": "docusaurus write-heading-ids" }, "dependencies": { - "@docusaurus/core": "3.2.0", - "@docusaurus/preset-classic": "3.2.0", + "@docusaurus/core": "3.2.1", + "@docusaurus/preset-classic": "3.2.1", "@easyops-cn/docusaurus-search-local": "^0.40.1", "@mdx-js/react": "^3.0.1", "@svgr/webpack": "^5.5.0", diff --git a/src/fe/pw.scf.fe_afm.in b/src/fe/pw.scf.fe_afm.in index 41cae31a..a7dfc561 100644 --- a/src/fe/pw.scf.fe_afm.in +++ b/src/fe/pw.scf.fe_afm.in @@ -26,7 +26,7 @@ / ATOMIC_SPECIES -# the second field, atomic mass, is not used except for MD calculations +! the second field, atomic mass, is not used except for MD calculations Fe1 1.0 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Fe2 1.0 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF diff --git a/src/fe/pw.scf.fe_fm.in b/src/fe/pw.scf.fe_fm.in index a1aa2953..4d2ab254 100644 --- a/src/fe/pw.scf.fe_fm.in +++ b/src/fe/pw.scf.fe_fm.in @@ -25,7 +25,7 @@ / ATOMIC_SPECIES -# the second field, atomic mass, is not used except for MD calculations +! the second field, atomic mass, is not used except for MD calculations Fe 1.0 Fe.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS crystal diff --git a/src/graphene/graphene_bands.in b/src/graphene/graphene_bands.in index 9fae9913..b6e80770 100644 --- a/src/graphene/graphene_bands.in +++ b/src/graphene/graphene_bands.in @@ -14,7 +14,7 @@ ecutwfc = 40.0, ecutrho = 400.0, nbnd=8 - !occupations = 'tetrahedra' +! occupations = 'tetrahedra' / &ELECTRONS @@ -30,8 +30,7 @@ ATOMIC_POSITIONS {alat} K_POINTS {crystal_b} 4 -# Gamma-K-M-Gamma - 0.0000000000 0.0000000000 0.0000000000 20 - 0.3333333333 0.3333333333 0.0000000000 10 - 0.0000000000 0.5000000000 0.0000000000 17 - 0.0000000000 0.0000000000 0.0000000000 0 + 0.0000000000 0.0000000000 0.0000000000 20 ! Gamma + 0.3333333333 0.3333333333 0.0000000000 10 ! K + 0.0000000000 0.5000000000 0.0000000000 17 ! M + 0.0000000000 0.0000000000 0.0000000000 0 ! Gamma