diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
new file mode 100644
index 0000000..bb26016
--- /dev/null
+++ 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 skfiles/*.skf _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
+ # ${{ env.ARCHIVE_NAME }}-extras.tar.xz
+ body_path: RELEASE.md
+
+
diff --git a/CHANGELOG.md b/CHANGELOG.md
new file mode 100644
index 0000000..4bf700d
--- /dev/null
+++ b/CHANGELOG.md
@@ -0,0 +1,5 @@
+# Changelog
+
+## rare-0-2
+
+First public release under CC-BY-SA license
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..fd662a7
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,428 @@
+Attribution-ShareAlike 4.0 International
+
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+
diff --git a/README b/README
new file mode 100644
index 0000000..ec43c66
--- /dev/null
+++ b/README
@@ -0,0 +1,40 @@
+(c) 2017, Thomas Frauenheim, Universität Bremen
+All rights reserved
+
+This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
+International License. To view a copy of this license, consult the LICENSE file
+or visit http://creativecommons.org/licenses/by-sa/4.0/ .
+
+NOTE: The rights holder(s) for this work explicitly require that the attribution
+conditions of this license are enforced. Use in part or in whole of this data is
+permitted only under the condition that the scientific background of the
+Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
+required references are specified in this file and must be included in resulting works.
+
+
+SVN repository information:
+---------------------------
+$Id: README 3075 2008-11-11 17:47:38Z niehaus $
+$URL: svn+ssh://svn/slako/tags/skful/rare-0-2/README $
+
+This set has been developed for the simulation of rare earth defects in GaN
+[PRB07, PHD07]. Tests and results can be found in [PSSC07, JPCA07], while a
+proper validation of the set can be found in [PHD07].
+
+Relevant Publications
+---------------------
+
+[PRB07] Phys. Rev. B; 76; pp. 155128 (2007)
+[PSSC07] Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+[JPCA07] J. Phys. Chem. A.; 111; 5665 (2007)
+[PHD07] Simone Sanna, Ph.D Thesis, Univesitaet Paderborn (2007).
+
+The set works quite well for the simulation of geometric and electronic
+structure of the rare earth point defects in hexagonal GaN. The parameters are
+intended to be used in the framework of the LDA+U implementation of DFTB.
+The set is intended to be used for solid state simulations and not for
+molecules. The reliability in the simulation of surfaces is to be verified.
+
+Required references
+-------------------
+*-* [PRB07]
diff --git a/RELEASE.md b/RELEASE.md
new file mode 100644
index 0000000..b6aed34
--- /dev/null
+++ b/RELEASE.md
@@ -0,0 +1,12 @@
+# Parameter set rare-0-2
+
+Density Functional Tight Binding (DFTB) parameter set for calculating rare earths with LDA+U.
+
+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/skfiles/EuEu.skf b/skfiles/EuEu.skf
new file mode 100644
index 0000000..83c9ecf
--- /dev/null
+++ b/skfiles/EuEu.skf
@@ -0,0 +1,567 @@
+@ Data set with f-electrons, for DFTB+ only!
+0.04, 433
+-0.0559 -0.0247 0.0197 -0.0968 0.0 0.50 0.25 0.19 0.21 7.0 0.0 0.0 2.0
+151.964 9*0.0 3.2 9*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+20*0.0 20*0.0
+ 2.33607885 0.08941271 3.14416609 -6.20518782 0.01436776 -0.40675154 -1.37923849 -0.42247592 -0.39820931 -0.92957535 -1.25025428 -0.40439814 -0.29681663 -0.35999678 -0.09536811 -0.34463536 0.94551369 0.07942850 -0.13217034 -0.37916580 0.11511966 0.16900824 0.20904968 0.66092818 -0.09101358 -0.07878775 -0.01547289 0.82480142 0.84297251 0.93905209 0.03797625 0.03265203 0.06199004 0.07297958 0.85368936 0.94192683 -0.00864305 0.03508832 0.17749983 0.91887645
+ 2.47217698 -0.08391801 3.54862336 -5.52193134 0.14656723 -0.04808236 -1.30613501 -0.37427322 -0.32458806 -0.88895414 -1.18263320 -0.58953019 -0.28307366 -0.37046022 -0.07777845 -0.32632244 0.79285403 0.05181222 -0.13374892 -0.36260676 0.07210200 0.13251752 0.15196289 0.62657948 -0.10757843 -0.09880016 -0.02439449 0.80456116 0.82372140 0.93150487 0.03568951 0.03680363 0.06064737 0.07536447 0.83650969 0.93501473 -0.00324909 0.04129622 0.18814373 0.90992451
+ 2.54189111 -0.30244550 3.80118021 -4.90805285 0.22666624 0.27433357 -1.20675924 -0.35949052 -0.25997086 -0.84911264 -1.04404054 -0.73285246 -0.24358357 -0.37637415 -0.04236308 -0.30864740 0.59849175 0.01059554 -0.14671046 -0.35468747 0.03531238 0.10306380 0.10039208 0.59318884 -0.12263554 -0.11864550 -0.03423276 0.78426392 0.80400875 0.92366444 0.03075387 0.03981006 0.05823622 0.07721367 0.81869635 0.92785710 0.00362160 0.04794017 0.19846794 0.90084383
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+
+
+ EuEu.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Eu
+ 874958556d160dad45ece6cc145ab703
+ $Id: EuEu.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/EuEu.skf $
+
+
+ Eu
+ Ga
+ 07e9e94f7777d58e83b6e7b1d2067303
+ trunk/skful/rare
+
+
+ Ga
+ Eu
+ 70e42eb22c61b2c66ccf2aa913c2561a
+ trunk/skful/rare
+
+
+ N
+ Eu
+ 9ba7dc4ca34012d9a7569ad0b48c860e
+ trunk/skful/rare
+
+
+ Eu
+ N
+ 91de332064164ec18754c6f16f8f421c
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 6s 6p 5d 4f
+ 63.00 24.75 9.72 3.82 1.50
+ 3
+ 2
+ 5.0 5.0 6.0 6.0
+ 5.0 5.0 6.0 6.0
+
+ ang
+
+
+ spline
+ yes
+ Murnaghan State Equation
+ Bulk Eu
+
+
+ Detailed results of different tests can be found in: Simone
+ Sanna, Ph.D Thesis, Universitaet Paderborn
+
+ Blank
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+
+Eu and Yb are the only divalent rare earths!
+
+
+
diff --git a/skfiles/EuGa.skf b/skfiles/EuGa.skf
new file mode 100644
index 0000000..446065f
--- /dev/null
+++ b/skfiles/EuGa.skf
@@ -0,0 +1,560 @@
+@ Data set with f-electrons, for DFTB+ only!
+0.04, 433
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+
+
+ EuGa.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Eu
+ Ga
+ 07e9e94f7777d58e83b6e7b1d2067303
+ $Id: EuGa.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/EuGa.skf $
+
+
+ Eu
+ 874958556d160dad45ece6cc145ab703
+ trunk/skful/rare
+
+
+ Ga
+ f86aa9547f0586f8fbf55295b0de7e6a
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 6s 6p 5d 4f
+ 63.00 24.75 9.72 3.82 1.50
+ 3
+ 2
+ 5.0 5.0 6.0 6.0
+ 5.0 5.0 6.0 6.0
+
+
+ 4s 4p
+ 31.00 11.30 4.12 1.50
+ 2
+ 2
+ 4.55 4.55
+ 4.55 4.55
+
+
+
+ spline
+ yes
+ DFT
+ As fit system a not existing EuGa crystal with HCP structure
+ has been used
+
+
+ Many tests and results can be found in: Simone Sanna, Ph.D Thesis,
+ Universitaet Paderborn
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ A proper validation can be found in the Ph.D thesis of the author
+
+
+
diff --git a/skfiles/EuN.skf b/skfiles/EuN.skf
new file mode 100644
index 0000000..63c598e
--- /dev/null
+++ b/skfiles/EuN.skf
@@ -0,0 +1,559 @@
+@ Data set with f-electrons, for DFTB+ only!
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+Spline
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+
+
+ EuN.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Eu
+ N
+ 91de332064164ec18754c6f16f8f421c
+ $Id: EuN.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/EuN.skf $
+
+
+ Eu
+ 874958556d160dad45ece6cc145ab703
+ trunk/skful/rare
+
+
+ N
+ de03353aad9746027d837e7f03a9a492
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 6s 6p 5d 4f
+ 63.00 24.75 9.72 3.82 1.50
+ 3
+ 2
+ 5.0 5.0 6.0 6.0
+ 5.0 5.0 6.0 6.0
+
+
+ 2s 2p
+ 7.0 3.24 1.50
+ 2
+ 2
+ 2.71 2.71
+ 2.71 2.71
+
+
+
+ spline
+ yes
+ Murnaghan Equation
+ EuN bulk
+
+
+ Many tests and results can be found in: Simone Sanna, Ph.D Thesis,
+ Universitaet Paderborn
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ A proper validation can be found in the Ph.D thesis of the author
+
+
+
diff --git a/skfiles/GaEu.skf b/skfiles/GaEu.skf
new file mode 100644
index 0000000..14b4955
--- /dev/null
+++ b/skfiles/GaEu.skf
@@ -0,0 +1,560 @@
+@ Data set with f-electrons, for DFTB+ only!
+0.04, 433
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+7.07304386 7.10515 1.82863361e-05 -0.001154850536480905 0.01813385733688519 -0.497776136087801 31.76305517250579 -503.5113048938247
+
+
+ GaEu.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Ga
+ Eu
+ 70e42eb22c61b2c66ccf2aa913c2561a
+ $Id: GaEu.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/GaEu.skf $
+
+
+ Eu
+ 874958556d160dad45ece6cc145ab703
+ trunk/skful/rare
+
+
+ Ga
+ f86aa9547f0586f8fbf55295b0de7e6a
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 4s 4p
+ 31.00 11.30 4.12 1.50
+ 2
+ 2
+ 4.55 4.55
+ 4.55 4.55
+
+
+ 6s 6p 5d 4f
+ 63.00 24.75 9.72 3.82 1.50
+ 3
+ 2
+ 5.0 5.0 6.0 6.0
+ 5.0 5.0 6.0 6.0
+
+
+
+ spline
+ yes
+ DFT
+ As fit system a not existing EuGa crystal with ideal HCP
+ structure has been used
+
+
+ Many tests and results can be found in: Simone Sanna, Ph.D Thesis,
+ Universitaet Paderborn
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ A proper validation can be found in the Ph.D thesis of the author
+
+
+
diff --git a/skfiles/GaGa.skf b/skfiles/GaGa.skf
new file mode 100644
index 0000000..5bc7736
--- /dev/null
+++ b/skfiles/GaGa.skf
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+Spline
+9 5.5
+1.280151467811686 2.885010003332074 -0.04760556107480504
+3.5 3.7 0.155197455244 -0.2596185790171556 0.166175552499998 0.01931955042890254
+3.7 3.9 0.110075317944 -0.190830011965688 0.1777672827573395 -0.0965977521445017
+3.9 4.1 0.078247224844 -0.1313148291200925 0.1198086314706386 -0.07417472932588409
+4.1 4.3 0.0561832064442 -0.09229234405094316 0.07530379387510819 -0.0280450681019608
+4.3 4.5 0.0405125288442 -0.06553623467313516 0.0584767530139317 -0.04134717324127848
+4.5 4.7 0.0294135746442 -0.04710719425651588 0.03366844906916459 -0.009749738932925033
+4.7 4.9 0.0212608758442 -0.03480978330080104 0.02781860570940956 -0.05145768352702102
+4.9 5.1 0.0150000019442 -0.02985726304027974 -0.003056004406803075 0.01123635501600621
+5.1 5.5 0.008996199999999999 -0.02973130220108023 0.003685808602800627 -0.3183759819804942 1.623907073667474 -1.844664720229659
+
+
+ GaGa.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Ga
+ f86aa9547f0586f8fbf55295b0de7e6a
+ $Id: GaGa.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/GaGa.skf $
+
+
+ N
+ Ga
+ 2393ecaf4753291e8a23a385da12e426
+ trunk/skful/rare
+
+
+ Ga
+ N
+ 2ceeb09ee9f1533a9b1a8cbbed78507c
+ trunk/skful/rare
+
+
+ N
+ Eu
+ 9ba7dc4ca34012d9a7569ad0b48c860e
+ trunk/skful/rare
+
+
+ Eu
+ N
+ 91de332064164ec18754c6f16f8f421c
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 4s 4p
+ 31.00 11.30 4.12 1.50
+ 3
+ 2
+ 4.55 4.55
+ 4.55 4.55
+
+ ang
+
+
+ spline
+ yes
+ Murnaghan State Equation
+ FCC Ga
+
+
+ Detailed results of different tests on diggerent Ga phases can
+ be found in: Simone Sanna, Ph.D Thesis, Universitaet Paderborn
+
+ Blank
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ None
+
+
+
diff --git a/skfiles/GaN.skf b/skfiles/GaN.skf
new file mode 100644
index 0000000..f7d2423
--- /dev/null
+++ b/skfiles/GaN.skf
@@ -0,0 +1,542 @@
+0.04, 433
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+4.4182 4.450376834744837 2.971048437716669e-05 -0.001728147914097269 0.03131861312812532 -1.823361821129152 91.5005032472493 -1271.88279747544
+
+
+ GaN.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ Ga
+ N
+ 2ceeb09ee9f1533a9b1a8cbbed78507c
+ $Id: GaN.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/GaN.skf $
+
+
+ Ga
+ f86aa9547f0586f8fbf55295b0de7e6a
+ trunk/skful/rare
+
+
+ N
+ de03353aad9746027d837e7f03a9a492
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 4s 4p
+ 31.00 11.30 4.12 1.50
+ 3
+ 2
+ 4.55 4.55
+ 4.55 4.55
+
+
+ 2s 2p
+ 7.0 3.24 1.50
+ 2
+ 2
+ 2.71 2.71
+ 2.71 2.71
+
+
+
+ spline
+ yes
+ Murnaghan Equation
+ GaN bulk
+
+
+ Structural and elastic properties like lattice parameters
+ and bulk modulus of the cubic and the hexagonal bulk phases
+ are reproduced in DFTB almost with the same accuracy of the
+ more sophisticated DFT-LDA calculation scheme. In particular
+ we found that including the Ga 3d electrons in the atomic
+ core does not significantly affect the description of the
+ material but decreases clearly the computational cost of
+ each calculation. More tests and numerical values can be
+ found in: Simone Sanna, Ph.D thesis, Universitaet Paderborn.
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ The formation energy of the cubic and hexagonal bulk phases of GaN
+ differs from a value which is below the DFTB accuracy.
+
+
+
diff --git a/skfiles/NEu.skf b/skfiles/NEu.skf
new file mode 100644
index 0000000..6faf786
--- /dev/null
+++ b/skfiles/NEu.skf
@@ -0,0 +1,559 @@
+@ Data set with f-electrons, for DFTB+ only!
+0.04, 433
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+Spline
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+
+
+ NEu.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ N
+ Eu
+ 9ba7dc4ca34012d9a7569ad0b48c860e
+ $Id: NEu.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/NEu.skf $
+
+
+ Eu
+ 874958556d160dad45ece6cc145ab703
+ trunk/skful/rare
+
+
+ N
+ de03353aad9746027d837e7f03a9a492
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 2s 2p
+ 7.0 3.24 1.50
+ 2
+ 2
+ 2.71 2.71
+ 2.71 2.71
+
+
+ 6s 6p 5d 4f
+ 63.00 24.75 9.72 3.82 1.50
+ 3
+ 2
+ 5.0 5.0 6.0 6.0
+ 5.0 5.0 6.0 6.0
+
+
+
+ spline
+ yes
+ Murnaghan Equation
+ EuN bulk
+
+
+ Many tests and results can be found in: Simone Sanna, Ph.D Thesia,
+ Universitaet Paderborn
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ A proper validation can be found in the Ph.D thesis of the author
+
+
+
diff --git a/skfiles/NGa.skf b/skfiles/NGa.skf
new file mode 100644
index 0000000..03aa8c7
--- /dev/null
+++ b/skfiles/NGa.skf
@@ -0,0 +1,542 @@
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+Spline
+26 4.450376834744837
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+4.4182 4.450376834744837 2.971048437716669e-05 -0.001728147914097269 0.03131861312812532 -1.823361821129152 91.5005032472493 -1271.88279747544
+
+
+ NGa.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ N
+ Ga
+ 2393ecaf4753291e8a23a385da12e426
+ $Id: NGa.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/NGa.skf $
+
+
+ Ga
+ f86aa9547f0586f8fbf55295b0de7e6a
+ trunk/skful/rare
+
+
+ N
+ de03353aad9746027d837e7f03a9a492
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 2s 2p
+ 7.0 3.24 1.50
+ 3
+ 2
+ 2.71 2.71
+ 2.71 2.71
+
+
+ 4s 4p
+ 31.00 11.30 4.12 1.50
+ 2
+ 2
+ 4.55 4.55
+ 4.55 4.55
+
+
+
+ spline
+ yes
+ Murnaghan Equation
+ GaN bulk
+
+
+ Structural and elastic properties like lattice parameters
+ and bulk modulus of the cubic and the hexagonal bulk phases
+ are reproduced in DFTB almost with the same accuracy of the
+ more sophisticated DFT-LDA calculation scheme. In particular
+ we found that including the Ga 3d electrons in the atomic
+ core does not significantly affect the description of the
+ material but decreases clearly the computational cost of
+ each calculation. More tests and numerical values can be
+ found in: Simone Sanna, Ph.D thesis, Universitaet Paderborn.
+
+ No major failures
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ The formation energy of the cubic and hexagonal bulk phases of GaN
+ differs from a value which is below the DFTB accuracy.
+
+
+
diff --git a/skfiles/NN.skf b/skfiles/NN.skf
new file mode 100644
index 0000000..f20b7c5
--- /dev/null
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+Spline
+21 3.18
+2.191516719284021 4.209715429269715 -1.360420446491463
+1 1.1 6.164338 -16.49063394405969 18.0697499999997 4.262894405973189
+1.1 1.2 4.700235 -12.74879711188055 19.34861832179166 -21.31447202986322
+1.2 1.3 3.597527 -9.518507608418117 12.9542767128327 -10.03700628651474
+1.3 1.4 2.765182 -7.228762454447018 9.943174826878273 -8.578502824081388
+1.4 1.5 2.133159 -5.497482573793807 7.36962397965386 -6.183982417157647
+1.5 1.6 1.650923 -4.209077250377764 5.514429254506564 -4.487567507288889
+1.6 1.7 1.280672 -3.240818424695117 4.168159002319896 -3.387747553687663
+1.7 1.8 0.994884 -2.508819050841768 3.151834736213599 -2.47644227795906
+1.8 1.9 0.773044 -1.95274537193782 2.40890205282588 -1.88448333447698
+1.9 2 0.599974 -1.527499461406953 1.843557052482787 -1.340624384132444
+2 2.1 0.464319 -1.199006782434369 1.441369737243054 -1.135019128993546
+2.1 2.2 0.357697 -0.9447834088555646 1.10086399854499 -0.7292990998933406
+2.2 2.3 0.273498 -0.7464895821433667 0.8820742685769871 -0.6657844714334394
+2.3 2.4 0.207004 -0.590048262570973 0.682338927146956 -0.4345630143722219
+2.4 2.5 0.154388 -0.4666173675727483 0.5519700228352893 -0.3929634710780322
+2.5 2.6 0.112853 -0.3680122671380314 0.4340809815118795 -0.2695831013156285
+2.6 2.7 0.080123 -0.2892835638751242 0.3532060511171909 -0.2577041236594698
+2.7 2.8 0.054469 -0.2263734773614701 0.2758948140193499 -0.1526004040465455
+2.8 2.9 0.034438 -0.1757725266789966 0.2301146928053864 -0.291894260154188
+2.9 3 0.01887 -0.138506415922545 0.1425464147591299 0.3811774446632049
+3 3.18 0.006826 -0.09856180963082281 0.2568996481580915 2.266136591276091 -13.87780070436898 20.87158863995458
+
+
+ NN.skf
+ Simone Sanna (sanna@phys.upb.de)
+ March 2007
+ N
+ de03353aad9746027d837e7f03a9a492
+ $Id: NN.skf 3219 2009-05-05 20:35:19Z aradi $
+ $URL: svn+ssh://svn/slako/tags/skful/rare-0-2/NN.skf $
+
+
+ N
+ Ga
+ 2393ecaf4753291e8a23a385da12e426
+ trunk/skful/rare
+
+
+ Ga
+ N
+ 2ceeb09ee9f1533a9b1a8cbbed78507c
+ trunk/skful/rare
+
+
+ N
+ Eu
+ 9ba7dc4ca34012d9a7569ad0b48c860e
+ trunk/skful/rare
+
+
+ Eu
+ N
+ 91de332064164ec18754c6f16f8f421c
+ trunk/skful/rare
+
+
+
+
+ rlcao
+ lda (Ceperly-Alder)
+ pot
+
+ 2s 2p
+ 7.00 3.24 1.50
+ 3
+ 2
+ 2.71 2.71
+ 2.71 2.71
+
+ atom
+
+
+ spline
+ yes
+ Gaussian B3LYP/6-31G*
+ N-Dimer
+
+
+ Detailed results of different tests can be found in: Simone
+ Sanna, Ph.D Thesis, Universitaet Paderborn
+
+ Blank
+
+ S. Sanna, B. Hourahine, U. Gerstmann, Th. Frauenheim;
+ Phys. Rev. B; 76; pp. 155128 (2007)
+
+ S. Sanna, B. Hourahine, Th. Frauenheim, U. Gerstmann;
+ Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
+
+ Sanna, S., Hourahine, B., Gallauner, Th., Frauenheim, Th.;
+ J. Phys. Chem. A.; 111; 5665 (2007)
+
+
+ The onsite energy of the 2s shells has been slightly modified in
+ order to tune the GaN band gap.
+
+
+