Release pbc-0-3

.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
+
+

CHANGELOG.md

@@ -0,0 +1,5 @@
+# Changelog
+
+## pbc-0-3
+
+First public release under CC-BY-SA license

README

@@ -0,0 +1,69 @@
+=======
+pbc-0-3
+=======
+
+(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.
+
+
+Description
+-----------
+
+This set consists of mainly older Slater-Koster files with a focus on
+solid state systems [SiO,SiC]. The parameters might also
+be applicable for organic systems, but one usually would only expect a
+more qualitative accuracy. So use the "bio" set instead for bio molecules.
+
+The silicon parameters are good for silicon clusters (using a sp basis
+only) [Silicon], while the same parameters with d-orbitals on Si are
+used for silica.
+
+The fluorine parameters have been validated especially
+concerning the relative energetics of SiF_x and CF_x [Fluorine].
+
+The iron parameters have been applied to structural and magnetic
+properties of iron clusters [Iron], but should also give reasonable
+results for bcc bulk iron.
+
+Relevant Publications
+---------------------
+To many to give here one by one. In summary:
+
+- all publications since 1999 of the Frauenheim group dealing with SiC bulk, 
+  especially: Rauls, E. and Gutierrez, R. and Elsner, J. and Frauenheim, Th.,
+  Stoichiometric and Non-Stoichiometric (10-10) and (11-20) surfaces in 
+  {2H-SiC}: a theoretical study, Sol. State Comm., p. 459, vol. 111
+  (1999)
+- [SiO]: all publications of the Frauenheim group dealing with SiO polymorphs,
+  especially Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim,
+  Th. and Suhai, S.. Theoretical investigation of carbon defects and
+  diffusion in alpha-quartz. Phys. Rev. B, 64:085333, 2001.
+- [Silicon]: A. Sieck and Th. Frauenheim and K. A. Jackson
+  phys. stat. sol. (b), p. 537, year 2003, vol. 240
+- [Fluorine]: Koehler, C. and Frauenheim, T.. Molecular dynamics simulations of
+  CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces. Surf. Sci., 600:453,
+  2006.
+- [Iron]: Koehler, C. and Seifert, G. and Frauenheim, T..
+  Density-Functional based calculations for Fe(n), (n<=32). Chem.
+  Phys., 309:23, 2005.
+
+Required references
+-------------------
+Si-Si: 	A. Sieck, PhD. Thesis, University of Paderborn, 2000.
+       	http://ubdata.uni-paderborn.de/ediss/06/2000/sieck/
+Si-O:   [SiO]
+F-*: 	[Fluorine]
+Fe-Fe:	[Iron]
+
+* stands for all available elements in this set
+

RELEASE.md

@@ -0,0 +1,12 @@
+# Parameter set pbc-0-3
+
+Density Functional Tight Binding (DFTB) parameter set for calculating solids and surfaces in the self-consistent charges (SCC) model.
+
+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.**

extras/README.md

@@ -0,0 +1,4 @@
+* [Slater-Koster files](pbc-0-3.tar.xz)
+* [Spin coupling constants](pbc-0-3.spinw.txt)
+* [STO coefficients](wfc.pbc-0-3.hsd)
+* [STO coefficients (with d orbital for Si)](wfc.pbc-0-3.Sid.hsd)

extras/spinw.txt

@@ -0,0 +1,27 @@
+H:
+   -0.0717
+
+C:
+   -0.0306    -0.0251
+   -0.0251    -0.0227
+
+N:
+   -0.0332    -0.0275
+   -0.0275    -0.0255
+
+O:
+   -0.0352    -0.0296
+   -0.0296    -0.0278
+
+F:
+   -0.0370    -0.0312
+   -0.0312    -0.0299
+
+Si:
+   -0.0196    -0.0150
+   -0.0150    -0.0144
+
+Fe:
+   -0.0160    -0.0124    -0.0035
+   -0.0124    -0.0280    -0.0010
+   -0.0035    -0.0010    -0.0155