Release chalc-0-1

dftbparams · Dec 15, 2024 · 0ac0d02 · 0ac0d02
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diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -0,0 +1,49 @@
+name: release
+
+on:
+  push:
+    tags:
+      - v[0-9]*-[0-9]*
+
+env:
+  SKF_SET_NAME: "${{ github.event.repository.name }}"
+
+jobs:
+
+  skf-archive:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - name: Checkout sk set
+      uses: actions/checkout@v4
+
+    - name: Get version number
+      run: |
+        GIT_TAG=$(git describe --tags --match 'v[0-9]*-[0-9]*')
+        SKF_SET_VERSION=${GIT_TAG#v}"
+        echo "SKF_SET_VERSION=${SKF_SET_VERSION} >> ${GITHUB_ENV}
+        echo "ARCHIVE_NAME=${SKF_SET_NAME}-${SKF_SET_VERSION}" >> ${GITHUB_ENV}
+
+    - name: Create archive
+      run: |
+        mkdir -p _build/${ARCHIVE_NAME}
+        cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME}
+        cp -a skfiles/* _build/${ARCHIVE_NAME}
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME}
+        mkdir -p _build/${ARCHIVE_NAME}-extras
+        cp -r extras/* _build/${ARCHIVE_NAME}-extras
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}-extras.tar.xz ${ARCHIVE_NAME}-extras
+
+    - name: Create release
+      uses: softprops/action-gh-release@v2
+      with:
+        name: ${{ env.ARCHIVE_NAME }}
+        preserve_order: True
+        files: |
+          ${{ env.ARCHIVE_NAME }}.tar.xz
+          ${{ env.ARCHIVE_NAME }}-extras.tar.xz
+        body_path: RELEASE.md
+
+
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -0,0 +1,5 @@
+# Changelog
+
+## chalc-0-1
+
+First public release under CC-BY-SA license
diff --git a/LICENSE b/LICENSE
diff --git a/README b/README
@@ -0,0 +1,50 @@
+(c) 2017, Thomas Frauenheim, Universität Bremen
+All rights reserved
+
+This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
+International License. To view a copy of this license, consult the LICENSE file
+or visit http://creativecommons.org/licenses/by-sa/4.0/ .
+
+NOTE: The rights holder(s) for this work explicitly require that the attribution
+conditions of this license are enforced. Use in part or in whole of this data is
+permitted only under the condition that the scientific background of the
+Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
+required references are specified in this file and must be included in resulting works.
+
+
+SVN repository information:
+---------------------------
+$Id: README 2204 2006-11-27 13:35:58Z niehaus $
+$URL: svn+ssh://svn/slako/tags/skful/chalc-0-1/README $
+
+
+This special parametrization was used to investigate defects in chlacogenide
+glasses (amorphous As2S3) and extends the earlier parametrization of the As-S-H 
+hyb-0-1 set by using d-orbitals on As. This was necessary in order to get a 
+qualitative correct picture for overcoordinated As defects in these systems.
+
+Warning: This set was not optimized for the calculation of reaction and binding
+energies. It delivers correct electronics and geometries and can be used for
+TD-DFTB calculaions. A general validation wrt to molecules/surfaces/bulk was
+_not_ performed.
+
+Requires the mio-0-1 set
+
+ Relevant Publications
+----------------------
+
+[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
+    in Computational Modeling and Simulation of Materials III ,
+    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
+    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.
+[2] S.I. Simdyankin, S.R. Elliott, Z. Hajnal, T.A. Niehaus,
+    and T. Frauenheim, Phys. Rev. B vol. 69, art.no. 144202, 2004. 
+[3] S.I. Simdyankin, T.A. Niehaus, G. Natarajan, Th. Frauenheim,
+    and S.R. Elliott, Phys. Rev. Lett. vol. 94, art.no. 086401, 2005. 
+
+Required references
+-------------------
+[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
+    in Computational Modeling and Simulation of Materials III ,
+    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
+    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.
diff --git a/RELEASE.md b/RELEASE.md
@@ -0,0 +1,12 @@
+# Parameter set chalc-0-1
+
+Density Functional Tight Binding (DFTB) parameter set for chalcogenide glasses.
+
+Before applying it in your work, **consult the [README](README) file to ensure correct usage**.
+
+
+## License Information
+
+The parameter set is distributed under the [Creative Commons Attribution-ShareAlike 4.0 International (CC-BY-SA)](LICENSE) license.
+
+**Important Note:** The creators of this work require that you **adhere to the attribution requirements** specified by this license. If you use this data, either in part or in full, in any research or publication, you must properly cite the scientific references associated with this material. **The necessary citations are listed in the [README](README) file and must be included in all resulting publications.**
diff --git a/extras/wfc.hsd b/extras/wfc.hsd
@@ -0,0 +1,54 @@
+As = {
+  AtomicNumber = 33
+  Orbital = {
+    AngularMomentum = 0
+    Occupation = 2.000000
+    Cutoff = 5.0
+    Exponents = {
+        5.000000000000000e-01   1.200000000000000e+00   2.800000000000000e+00
+        6.000000000000000e+00   1.410000000000000e+01   3.300000000000000e+01
+    }
+    Coefficients = {
+        1.105441665639000e-01  -1.623933529228000e-02   5.875209183581000e-04
+        1.347502335739000e+01  -3.218141191238000e+00   1.176881935820000e-01
+       -2.523230189464000e+01  -6.145008563057000e+00  -1.311769624945000e+01
+        3.083648993853000e+01  -5.066767701602000e+01   8.974626444938000e+00
+       -2.619299482661000e+01   9.588229164285001e+01   2.368653216572000e+01
+       -7.727966897592000e+00  -4.193136442547000e+01  -1.498920782908000e+02
+    }
+  }
+  Orbital = {
+    AngularMomentum = 1
+    Occupation = 3.000000
+    Cutoff = 5.0
+    Exponents = {
+        5.000000000000000e-01   1.200000000000000e+00   2.800000000000000e+00
+        6.000000000000000e+00   1.410000000000000e+01   3.300000000000000e+01
+    }
+    Coefficients = {
+       -9.725327885482001e-03   9.769047573478999e-04  -2.357630730885000e-05
+        7.838228314555000e+00  -2.220158195240000e+00   1.700078659563000e-01
+       -4.020164546989000e+01   2.586789165112000e+01  -1.499443714653000e+01
+        5.125402135357000e+01  -8.174440959463000e+01   1.723589343710000e+02
+        6.000970886419000e+01   7.364098655247000e+01  -6.349186397029000e+02
+        3.664671116043000e+01   2.992775416146000e+02   1.866371263669000e+03
+    }
+  }
+  Orbital = {
+    AngularMomentum = 2
+    Occupation = 0.000000
+    Cutoff = 5.0
+    Exponents = {
+        5.000000000000000e-01   1.200000000000000e+00   2.800000000000000e+00
+        6.000000000000000e+00   1.410000000000000e+01   3.300000000000000e+01
+    }
+    Coefficients = {
+        3.694467874426000e-05  -4.732744347190000e-05   2.439758486827000e-06
+        3.867334984264000e+00  -9.226141563453000e-01   5.616434784786000e-02
+       -7.064632356697000e+01   6.151352437020000e+01  -2.257455029327000e+01
+        1.856846626595000e+02  -2.746156679096000e+02   5.266169245869000e+02
+       -5.729161808807000e+02   1.305327799821000e+03  -8.091714465542000e+03
+        3.451092649822000e+02   2.852104999530000e+03   3.334446339585000e+04
+    }
+  }
+}