From 3fb62e75769d512dfb3adf7efc9c53f97075d9a4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?B=C3=A1lint=20Aradi?= Date: Wed, 18 Dec 2024 19:55:15 +0100 Subject: [PATCH] Release pbc-0-3 --- .github/workflows/release.yml | 49 +++ CHANGELOG.md | 5 + LICENSE | 428 ++++++++++++++++++++ README | 65 +++ RELEASE.md | 12 + extras/README.md | 4 + extras/spinw.txt | 27 ++ extras/wfc.Sid.hsd | 270 +++++++++++++ extras/wfc.hsd | 254 ++++++++++++ skfiles/C-C.skf | 684 +++++++++++++++++++++++++++++++ skfiles/C-F.skf | 640 +++++++++++++++++++++++++++++ skfiles/C-H.skf | 640 +++++++++++++++++++++++++++++ skfiles/C-N.skf | 635 +++++++++++++++++++++++++++++ skfiles/C-O.skf | 642 +++++++++++++++++++++++++++++ skfiles/C-Si.skf | 641 +++++++++++++++++++++++++++++ skfiles/F-C.skf | 640 +++++++++++++++++++++++++++++ skfiles/F-F.skf | 684 +++++++++++++++++++++++++++++++ skfiles/F-H.skf | 638 +++++++++++++++++++++++++++++ skfiles/F-N.skf | 638 +++++++++++++++++++++++++++++ skfiles/F-O.skf | 737 ++++++++++++++++++++++++++++++++++ skfiles/F-Si.skf | 640 +++++++++++++++++++++++++++++ skfiles/Fe-Fe.skf | 710 ++++++++++++++++++++++++++++++++ skfiles/H-C.skf | 640 +++++++++++++++++++++++++++++ skfiles/H-F.skf | 638 +++++++++++++++++++++++++++++ skfiles/H-H.skf | 646 +++++++++++++++++++++++++++++ skfiles/H-N.skf | 660 ++++++++++++++++++++++++++++++ skfiles/H-N_short.skf | 615 ++++++++++++++++++++++++++++ skfiles/H-O.skf | 642 +++++++++++++++++++++++++++++ skfiles/H-Si.skf | 637 +++++++++++++++++++++++++++++ skfiles/N-C.skf | 635 +++++++++++++++++++++++++++++ skfiles/N-F.skf | 638 +++++++++++++++++++++++++++++ skfiles/N-H.skf | 660 ++++++++++++++++++++++++++++++ skfiles/N-H_short.skf | 615 ++++++++++++++++++++++++++++ skfiles/N-N.skf | 692 +++++++++++++++++++++++++++++++ skfiles/N-O.skf | 648 ++++++++++++++++++++++++++++++ skfiles/N-Si.skf | 625 ++++++++++++++++++++++++++++ skfiles/O-C.skf | 642 +++++++++++++++++++++++++++++ skfiles/O-F.skf | 737 ++++++++++++++++++++++++++++++++++ skfiles/O-H.skf | 642 +++++++++++++++++++++++++++++ skfiles/O-N.skf | 648 ++++++++++++++++++++++++++++++ skfiles/O-O.skf | 702 ++++++++++++++++++++++++++++++++ skfiles/O-Si.skf | 665 ++++++++++++++++++++++++++++++ skfiles/Si-C.skf | 641 +++++++++++++++++++++++++++++ skfiles/Si-F.skf | 640 +++++++++++++++++++++++++++++ skfiles/Si-H.skf | 637 +++++++++++++++++++++++++++++ skfiles/Si-N.skf | 625 ++++++++++++++++++++++++++++ skfiles/Si-O.skf | 665 ++++++++++++++++++++++++++++++ skfiles/Si-Si.skf | 690 +++++++++++++++++++++++++++++++ 48 files changed, 26608 insertions(+) create mode 100644 .github/workflows/release.yml create mode 100644 CHANGELOG.md create mode 100644 LICENSE create mode 100644 README create mode 100644 RELEASE.md create mode 100644 extras/README.md create mode 100644 extras/spinw.txt create mode 100644 extras/wfc.Sid.hsd create mode 100644 extras/wfc.hsd create mode 100644 skfiles/C-C.skf create mode 100644 skfiles/C-F.skf create mode 100644 skfiles/C-H.skf create mode 100644 skfiles/C-N.skf create mode 100644 skfiles/C-O.skf create mode 100644 skfiles/C-Si.skf create mode 100644 skfiles/F-C.skf create mode 100644 skfiles/F-F.skf create mode 100644 skfiles/F-H.skf create mode 100644 skfiles/F-N.skf create mode 100644 skfiles/F-O.skf create mode 100644 skfiles/F-Si.skf create mode 100644 skfiles/Fe-Fe.skf create mode 100644 skfiles/H-C.skf create mode 100644 skfiles/H-F.skf create mode 100644 skfiles/H-H.skf create mode 100644 skfiles/H-N.skf create mode 100644 skfiles/H-N_short.skf create mode 100644 skfiles/H-O.skf create mode 100644 skfiles/H-Si.skf create mode 100644 skfiles/N-C.skf create mode 100644 skfiles/N-F.skf create mode 100644 skfiles/N-H.skf create mode 100644 skfiles/N-H_short.skf create mode 100644 skfiles/N-N.skf create mode 100644 skfiles/N-O.skf create mode 100644 skfiles/N-Si.skf create mode 100644 skfiles/O-C.skf create mode 100644 skfiles/O-F.skf create mode 100644 skfiles/O-H.skf create mode 100644 skfiles/O-N.skf create mode 100644 skfiles/O-O.skf create mode 100644 skfiles/O-Si.skf create mode 100644 skfiles/Si-C.skf create mode 100644 skfiles/Si-F.skf create mode 100644 skfiles/Si-H.skf create mode 100644 skfiles/Si-N.skf create mode 100644 skfiles/Si-O.skf create mode 100644 skfiles/Si-Si.skf diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml new file mode 100644 index 0000000..64dbb30 --- /dev/null +++ b/.github/workflows/release.yml @@ -0,0 +1,49 @@ +name: release + +on: + push: + tags: + - r[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]*.[0-9]*') + # SKF_SET_VERSION=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.[0-9]+$/\1-\2/') + GIT_TAG=$(git describe --tags --match 'r[0-9]*-[0-9]*') + SKF_SET_VERSION=${GIT_TAG#r}" + 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 new file mode 100644 index 0000000..aee2308 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,5 @@ +# Changelog + +## pbc-0-3 + +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 + +======================================================================= + +Creative Commons Corporation ("Creative Commons") is not a law firm and +does not provide legal services or legal advice. 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For +the avoidance of doubt, this paragraph does not form part of the +public licenses. + +Creative Commons may be contacted at creativecommons.org. + diff --git a/README b/README new file mode 100644 index 0000000..a43af27 --- /dev/null +++ b/README @@ -0,0 +1,65 @@ +(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 + diff --git a/RELEASE.md b/RELEASE.md new file mode 100644 index 0000000..20bdf62 --- /dev/null +++ b/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.** diff --git a/extras/README.md b/extras/README.md new file mode 100644 index 0000000..87ed4eb --- /dev/null +++ b/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) diff --git a/extras/spinw.txt b/extras/spinw.txt new file mode 100644 index 0000000..df3cf13 --- /dev/null +++ b/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 diff --git a/extras/wfc.Sid.hsd b/extras/wfc.Sid.hsd new file mode 100644 index 0000000..916243e --- /dev/null +++ b/extras/wfc.Sid.hsd @@ -0,0 +1,270 @@ +C = { + AtomicNumber = 6 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00 + 6.000000000000000e+00 + } + Coefficients = { + -5.171232639696000e-01 6.773263954720000e-02 -2.225281827092000e-03 + 1.308444510734000e+01 -5.212739736338000e+00 7.538242674175000e-01 + -1.215154761544000e+01 -9.329029568076001e+00 -2.006616061528000e-02 + -7.500610238649000e+00 -4.778512145112000e+00 -6.236333225369000e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00 + 6.000000000000000e+00 + } + Coefficients = { + -2.302004373076000e-02 2.865521221155000e-03 -8.868108742828000e-05 + 3.228406687797000e-01 -1.994592260910000e-01 3.517324557778000e-02 + 1.328563289838000e+01 -7.908233500176000e+00 6.945422441225000e+00 + -5.876689745586000e+00 -1.246833563825000e+01 -2.019487289358000e+01 + } + } +} + +F = { + AtomicNumber = 9 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.030000000000000e+00 2.120000000000000e+00 + 4.370000000000000e+00 9.000000000000000e+00 + } + Coefficients = { + 2.615661628961000e-01 -2.946577421975000e-02 8.418916964003001e-04 + -7.324607958185000e+00 2.209554702722000e+00 -2.494275618335000e-01 + 3.347388077004000e+01 -7.815538830145000e+00 5.867416909675000e+00 + -4.991500930278000e+01 2.111642397756000e+01 -5.539745021393000e+01 + 1.102536290656000e+01 4.217936897352000e+01 3.159288408314000e+01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 5.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.030000000000000e+00 2.120000000000000e+00 + 4.370000000000000e+00 9.000000000000000e+00 + } + Coefficients = { + -9.231135949566000e-03 9.228873613317000e-04 -2.324348570456000e-05 + 1.038821092780000e+00 -2.654404002977000e-01 2.089060492677000e-02 + -1.214676211506000e+01 1.196424882341000e+01 -3.360648747396000e+00 + 5.302229203620000e+01 -1.917708791074000e+01 4.834459627901000e+01 + -1.958149401230000e+01 -5.786780149917000e+01 -9.494754751147001e+01 + } + } +} + +Fe = { + AtomicNumber = 26 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.19 + Exponents = { + 1.000000000000000e-02 7.140000000000001e-02 5.099000000000000e-01 + 3.641100000000000e+00 2.600000000000000e+01 + } + Coefficients = { + 1.726147970798000e-05 -1.534329463738000e-07 4.802158703996000e-10 + -6.265219120661000e-13 2.875097709017000e-16 -1.025690624481000e-02 + 6.852228953135000e-04 -1.646385758767000e-05 1.677299366171000e-07 + -6.381991938822000e-10 5.203438503702000e+00 -2.427702374763000e+00 + 4.113942866570000e-01 -2.975769867473000e-02 8.129287191157000e-04 + 1.230202968480000e+01 -8.476336666144999e+01 5.285101993598000e+01 + -5.736298087301000e+01 4.378733026514000e+00 -2.889291789304000e+01 + -3.076175356585000e+02 -2.416120319727000e+03 -1.493459398868000e+03 + -5.988321842026000e+04 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 0.000000 + Cutoff = 5.19 + Exponents = { + 1.000000000000000e-02 7.140000000000001e-02 5.099000000000000e-01 + 3.641100000000000e+00 2.600000000000000e+01 + } + Coefficients = { + 4.748124334830000e-08 -3.532942935679000e-10 9.157861111449001e-13 + -9.805589300787000e-16 3.667718744940000e-19 -2.310221067063000e-04 + 1.323606054779000e-05 -2.695057044915000e-07 2.318327512917000e-09 + -7.231303480049000e-12 8.433060887739000e-01 -3.447891349537000e-01 + 5.026384560825000e-02 -3.104323007199000e-03 6.989303484294999e-05 + 3.525327293639000e+01 -1.968145343874000e+02 2.930304831619000e+02 + -2.062535849698000e+02 5.871817574812000e+01 3.552121150197000e+01 + 7.761384829963000e+02 -6.250258380047000e+03 7.056385351473000e+04 + -1.991965833383000e+05 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 7.000000 + Cutoff = 5.19 + Exponents = { + 1.000000000000000e-02 7.140000000000001e-02 5.099000000000000e-01 + 3.641100000000000e+00 2.600000000000000e+01 + } + Coefficients = { + -6.870721298082000e-13 4.720461545684000e-15 -1.131393960398000e-17 + 1.119209040634000e-20 -3.852630926012000e-24 1.683196216235000e-08 + -8.427313839323000e-10 1.495866586593000e-11 -1.120376484265000e-13 + 3.018593037563000e-16 -2.516924821777000e-04 9.919171940532000e-05 + -1.366362511073000e-05 7.837779445480000e-07 -1.599808095251000e-08 + 8.143821955669000e+01 -1.335457112233000e+02 1.260586081555000e+02 + -5.244078113795000e+01 1.094500769372000e+01 1.374374802951000e+02 + -2.189268327497000e+03 5.390691494873000e+04 -2.756695135259000e+05 + 8.874697842306000e+05 + } + } +} + +H = { + AtomicNumber = 1 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.20 + Exponents = { + 5.000000000000000e-01 1.000000000000000e+00 2.000000000000000e+00 + } + Coefficients = { + -1.542519480587000e+00 1.756704881047000e-01 -5.095492393307000e-03 + 1.774452551317000e+01 -5.475112148644000e+00 8.042594591754000e-01 + -1.385928936060000e+01 -7.843481557984000e+00 -1.688067493518000e+00 + } + } +} + +N = { + AtomicNumber = 7 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.200000000000000e+00 2.900000000000000e+00 + 7.000000000000000e+00 + } + Coefficients = { + -3.302567988643000e-01 4.628890986505000e-02 -1.617882644426000e-03 + 8.365077199002000e+00 -3.760456728155000e+00 6.021328827950000e-01 + -5.179972901351000e+00 -6.849832710531000e+00 4.936659905968000e+00 + -1.176693800218000e+01 -1.378100804625000e+01 -1.905464854497000e+01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 3.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.200000000000000e+00 2.900000000000000e+00 + 7.000000000000000e+00 + } + Coefficients = { + -7.512067638765000e-03 1.013394624100000e-03 -3.366860900721000e-05 + -2.488766679052000e-01 2.812182695080000e-02 6.919789784753000e-03 + 1.805074634985000e+01 -1.053023147878000e+01 1.094617732220000e+01 + -5.960665506270000e+00 -1.692968016184000e+01 -3.489162811458000e+01 + } + } +} + +O = { + AtomicNumber = 8 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.260000000000000e+00 3.170000000000000e+00 + 8.000000000000000e+00 + } + Coefficients = { + -2.300263542394000e-01 3.373238483322000e-02 -1.228102515314000e-03 + 8.727954241408000e+00 -4.018881386000000e+00 6.211728416152000e-01 + -8.850444226866999e+00 1.213257127410000e+00 -1.933914291320000e+00 + -1.024719261284000e+01 -1.061297839371000e+01 -2.059822265426000e+01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 4.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.260000000000000e+00 3.170000000000000e+00 + 8.000000000000000e+00 + } + Coefficients = { + -1.824842607631000e-02 2.454656104605000e-03 -8.140759910265999e-05 + 1.310853832670000e+00 -5.877880459230000e-01 7.896698815037000e-02 + 1.813778671956000e+01 -1.163569961247000e+01 1.000530135949000e+01 + -2.929548774143000e+00 -1.398199236449000e+01 -4.178366969313000e+01 + } + } +} + +Si = { + AtomicNumber = 14 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 4.000000000000000e-01 9.000000000000000e-01 2.200000000000000e+00 + 5.600000000000000e+00 1.400000000000000e+01 + } + Coefficients = { + -1.280915070299000e-01 1.380232438378000e-02 -3.720451110914000e-04 + -1.429529433656000e-01 -1.504337319049000e-01 5.650619151266000e-02 + 1.903434469643000e+01 -2.803355322711000e+01 1.887882026792000e+01 + -1.835794761217000e+01 -5.818709742476000e+01 -5.391587095462000e+01 + 8.744075125694000e+00 1.886224083647000e+01 3.158532409741000e+01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 4.000000000000000e-01 9.000000000000000e-01 2.200000000000000e+00 + 5.600000000000000e+00 1.400000000000000e+01 + } + Coefficients = { + 7.244685973136000e-03 -6.281926020269000e-04 1.352665762120000e-05 + -1.064783210020000e+00 2.691568799495000e-01 -1.976363246879000e-02 + 6.609686249439000e+00 -5.211515447780000e+00 6.938491614961000e+00 + -3.117722718591000e+01 -2.068556389714000e+00 -2.815565138839000e+01 + -3.585583905625000e+00 -1.442520970171000e+00 3.442809641866000e+01 + } + } + Orbital = { + AngularMomentum = 2 + Occupation = 0.000000 + Cutoff = 5.2 + Exponents = { + 4.000000000000000e-01 9.000000000000000e-01 2.200000000000000e+00 + 5.600000000000000e+00 1.400000000000000e+01 + } + Coefficients = { + 2.877332752454000e-03 -2.510781274198000e-04 5.444008187990000e-06 + -4.001354576218000e-01 1.017403008913000e-01 -7.548554040458000e-03 + 5.327148715969000e+00 -2.507374435709000e+00 2.558280068548000e+00 + -8.167033989339000e+00 1.931769092073000e+01 -2.170281879767000e+01 + 1.111826433548000e+01 2.308780864240000e+01 2.813058519586000e+02 + } + } +} diff --git a/extras/wfc.hsd b/extras/wfc.hsd new file mode 100644 index 0000000..fed3168 --- /dev/null +++ b/extras/wfc.hsd @@ -0,0 +1,254 @@ +C = { + AtomicNumber = 6 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00 + 6.000000000000000e+00 + } + Coefficients = { + -5.171232639696000e-01 6.773263954720000e-02 -2.225281827092000e-03 + 1.308444510734000e+01 -5.212739736338000e+00 7.538242674175000e-01 + -1.215154761544000e+01 -9.329029568076001e+00 -2.006616061528000e-02 + -7.500610238649000e+00 -4.778512145112000e+00 -6.236333225369000e+00 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00 + 6.000000000000000e+00 + } + Coefficients = { + -2.302004373076000e-02 2.865521221155000e-03 -8.868108742828000e-05 + 3.228406687797000e-01 -1.994592260910000e-01 3.517324557778000e-02 + 1.328563289838000e+01 -7.908233500176000e+00 6.945422441225000e+00 + -5.876689745586000e+00 -1.246833563825000e+01 -2.019487289358000e+01 + } + } +} + +F = { + AtomicNumber = 9 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.030000000000000e+00 2.120000000000000e+00 + 4.370000000000000e+00 9.000000000000000e+00 + } + Coefficients = { + 2.615661628961000e-01 -2.946577421975000e-02 8.418916964003001e-04 + -7.324607958185000e+00 2.209554702722000e+00 -2.494275618335000e-01 + 3.347388077004000e+01 -7.815538830145000e+00 5.867416909675000e+00 + -4.991500930278000e+01 2.111642397756000e+01 -5.539745021393000e+01 + 1.102536290656000e+01 4.217936897352000e+01 3.159288408314000e+01 + } + } + Orbital = { + AngularMomentum = 1 + Occupation = 5.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.030000000000000e+00 2.120000000000000e+00 + 4.370000000000000e+00 9.000000000000000e+00 + } + Coefficients = { + -9.231135949566000e-03 9.228873613317000e-04 -2.324348570456000e-05 + 1.038821092780000e+00 -2.654404002977000e-01 2.089060492677000e-02 + -1.214676211506000e+01 1.196424882341000e+01 -3.360648747396000e+00 + 5.302229203620000e+01 -1.917708791074000e+01 4.834459627901000e+01 + -1.958149401230000e+01 -5.786780149917000e+01 -9.494754751147001e+01 + } + } +} + +Fe = { + AtomicNumber = 26 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.19 + Exponents = { + 1.000000000000000e-02 7.140000000000001e-02 5.099000000000000e-01 + 3.641100000000000e+00 2.600000000000000e+01 + } + Coefficients = { + 1.726147970798000e-05 -1.534329463738000e-07 4.802158703996000e-10 + -6.265219120661000e-13 2.875097709017000e-16 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1.374374802951000e+02 + -2.189268327497000e+03 5.390691494873000e+04 -2.756695135259000e+05 + 8.874697842306000e+05 + } + } +} + +H = { + AtomicNumber = 1 + Orbital = { + AngularMomentum = 0 + Occupation = 1.000000 + Cutoff = 5.20 + Exponents = { + 5.000000000000000e-01 1.000000000000000e+00 2.000000000000000e+00 + } + Coefficients = { + -1.542519480587000e+00 1.756704881047000e-01 -5.095492393307000e-03 + 1.774452551317000e+01 -5.475112148644000e+00 8.042594591754000e-01 + -1.385928936060000e+01 -7.843481557984000e+00 -1.688067493518000e+00 + } + } +} + +N = { + AtomicNumber = 7 + Orbital = { + AngularMomentum = 0 + Occupation = 2.000000 + Cutoff = 5.2 + Exponents = { + 5.000000000000000e-01 1.200000000000000e+00 2.900000000000000e+00 + 7.000000000000000e+00 + } + Coefficients = { + -3.302567988643000e-01 4.628890986505000e-02 -1.617882644426000e-03 + 8.365077199002000e+00 -3.760456728155000e+00 6.021328827950000e-01 + -5.179972901351000e+00 -6.849832710531000e+00 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3.515215468468079 -50.76575060689886 + + + C-C.skf + Blank + 1998 + C + 189fc2c622b3da48bca026e553a1b191 + $Id: C-C.skf 2622 2007-07-27 14:04:01Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/C-C.skf $ + + + C + O + 6e631d6844031701ef9871dbb3e74035 + trunk/skful/pbc + + + O + C + 92f9b902e0de352db623f832a48978b7 + trunk/skful/pbc + + + C + N + 2fb8cdb6a115336c2764f66050169a4b + trunk/skful/pbc + + + N + C + 50b86a09120ce94a3a65399b1d3d8f77 + trunk/skful/pbc + + + C + H + 12cc09b79ae4df1cac440cfdb9bf75a8 + trunk/skful/pbc + + + H + C + 12cc09b79ae4df1cac440cfdb9bf75a8 + trunk/skful/pbc + + + C + F + 5b0e0dec92f71a898c749b4d904638bd + trunk/skful/pbc + + + F + C + 2baa4ae6a70c8502664915ed325184d6 + trunk/skful/pbc + + + C + Si + 27f720fac171c21e89df6735fad51c02 + trunk/skful/pbc + + + Si + C + 4bbf4a8ee38833b5593ffe4ecc1c6653 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + atom + + + spline + yes + Blank + Blank + + + For diamond experimental cell constant is reproduced to + about 2%, bulk modul is about 490 GPa. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This C-C shows good performance for bulk and resonable + performance for molecules. It has presumably been used in the Si-C + work of the Frauenheim group between 1999 and 2005. Obtained from + Zoltan Hajnal around 1999. Principal author probably Dirk Porezag. + + + + diff --git a/skfiles/C-F.skf b/skfiles/C-F.skf new file mode 100644 index 0000000..a28e8e8 --- /dev/null +++ b/skfiles/C-F.skf @@ -0,0 +1,640 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.209993128425e+00 -1.882458659119e+00 0.0 -8.965754418635e-01 -1.351045787384e+00 5*0.0 7.430863750703e-01 8.752191807412e-01 0.0 -3.191917076608e-02 8.088985036431e-01 +5*0.0 -1.135396250650e+00 -1.848550085132e+00 0.0 -8.636466346854e-01 -1.304837211625e+00 5*0.0 7.248874956019e-01 8.684957041216e-01 0.0 -3.768326326883e-02 8.039524637942e-01 +5*0.0 -1.061806591142e+00 -1.814356082667e+00 0.0 -8.276021334968e-01 -1.264517637601e+00 5*0.0 7.062395127345e-01 8.615458596939e-01 0.0 -4.378592241440e-02 7.990753746757e-01 +5*0.0 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0.1725011166105062 -5.741212200491752 46.47011253028027 + + + C-F.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2005 + C + F + 5b0e0dec92f71a898c749b4d904638bd + $Id: C-F.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/C-F.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3C-F + + + Good geometries (deviations less then 1%) and relative energetics + for CF_x compared to ab inito, relative energetics to SiF_x from same set is ok. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Relative energetics between SiF_x and CF_x is critical. + Without proper energetics artifacts are to be expected. + + + + diff --git a/skfiles/C-H.skf b/skfiles/C-H.skf new file mode 100644 index 0000000..4fe2e21 --- /dev/null +++ b/skfiles/C-H.skf @@ -0,0 +1,640 @@ +0.02, 520, +0.0, -0.000429 -0.053825 +0.083962 -0.047934 +0.013795 3*0.0 3.390000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 3.274705831812e-01 -5.226513952750e-01 8*0.0 -2.661783622497e-01 8.711877894968e-01 +8*0.0 3.375070999674e-01 -5.302770144130e-01 8*0.0 -2.778100907900e-01 8.695981519351e-01 +8*0.0 3.469448880088e-01 -5.374827299109e-01 8*0.0 -2.892200930583e-01 8.678916540437e-01 +8*0.0 3.557947894418e-01 -5.442609102614e-01 8*0.0 -3.004024375037e-01 8.660659445742e-01 +8*0.0 3.640837995286e-01 -5.505986655796e-01 8*0.0 -3.113516139947e-01 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0.008441141693549006 -0.0134813097187878 -0.01258808609404891 +3.1032 3.151 -0.000822314855 0.00706604319653951 -0.01528644126467442 -0.00632584451504352 +3.151 3.1988 -0.000520175942 0.005561298783891391 -0.01619356736813165 0.0006736744793276778 +3.1988 3.2466 -0.000291271995 0.004017811458690045 -0.01609696244779606 0.01076204885406638 +3.2466 3.2944 -0.00013482421 0.002552710527791914 -0.01455368464212294 0.01601886875074669 +3.2944 3.3422 -4.43079812e-05 0.001271179932234328 -0.01225657886326586 0.04685894002469084 +3.3422 3.39 -6.43218646e-06 0.0004206465344841542 -0.005537006863725188 -0.1681635124200656 5.060615811792969 -36.37266127544024 + + + C-H.skf + Blank + 1998 + C + H + 12cc09b79ae4df1cac440cfdb9bf75a8 + $Id: C-H.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/C-H.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for molecules (CH2, CH3, + CH4 bond lengths and bond angle deviations from + GGA less then 1% and similar from empirical knowledge in larger molecules). + + + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Zoltan Hajnal. Should be regarded as dummy to + saturate bonds. + + + + diff --git a/skfiles/C-N.skf b/skfiles/C-N.skf new file mode 100644 index 0000000..17e0df9 --- /dev/null +++ b/skfiles/C-N.skf @@ -0,0 +1,635 @@ +0.02, 520 +0.0 +2.944153 -1.402328 +0.387338 -0.057556 +0.003571 0.0 0.0 0.0 5.170000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.130944184279e+00 -1.596638365331e+00 0.0 -5.279843777716e-01 -1.296155695663e+00 5*0.0 8.037803176556e-01 9.231179796952e-01 0.0 -8.257743782173e-02 8.937639250956e-01 +5*0.0 -1.075682036947e+00 -1.572995680259e+00 0.0 -5.098156473797e-01 -1.244012396718e+00 5*0.0 7.869563180700e-01 9.170366925291e-01 0.0 -8.916352550520e-02 8.877818099839e-01 +5*0.0 -1.020568611828e+00 -1.548993543017e+00 0.0 -4.894044687240e-01 -1.196434392632e+00 5*0.0 7.696381655618e-01 9.107321597265e-01 0.0 -9.595500790150e-02 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1.456657937454532 -1.006710888218288 +2 2.04 0.448829 -1.137880157344114 1.335852630868337 -0.8774674316381063 +2.04 2.08 0.4053949999999999 -1.03522379054651 1.230556539071765 -0.7959193852234252 +2.08 2.12 0.365904 -0.9405996804698407 1.135046212844953 -0.7044800274733136 +2.12 2.16 0.330051 -0.8531774875741163 1.050508609548156 -0.6517855048802427 +2.16 2.2 0.297563 -0.7722653692336888 0.9722943489625265 -0.5946279530078457 +2.2 2.24 0.26819 -0.6973360354911243 0.900938994601585 -0.5634526830863087 +2.24 2.28 0.241702 -0.6279654888018118 0.8333246726312279 -0.526561314652075 +2.28 2.32 0.217883 -0.5638270093016441 0.7701373148729795 -0.5021770582963616 +2.32 2.36 0.19653 -0.5046264739916283 0.7098760678774161 -0.4803554521677084 +2.36 2.4 0.17745 -0.4501420947318399 0.652233413617291 -0.4670261330322034 +2.4 2.44 0.160458 -0.4002051470810112 0.5961902776534266 -0.4327900157032379 +2.44 2.48 0.145376 -0.3545873169441126 0.544255475769038 -0.4424388041553101 +2.48 2.52 0.132035 -0.313170585142535 0.4911628192704007 -0.3912047676757186 +2.52 2.56 0.120269 -0.2757553424857463 0.4442182471493145 -0.4146171251411628 +2.56 2.6 0.109923 -0.2422080449144787 0.3944641921323749 -0.3565767317601231 +2.6 2.64 0.100843 -0.2123624778563373 0.3516749843211601 -0.3622009478181334 +2.64 2.68 0.092888 -0.1859670436601715 0.308210870582984 -0.335244476967311 +2.68 2.72 0.085921 -0.1629193475029759 0.2679815333469067 -0.3124461443124854 +2.72 2.76 0.07981300000000001 -0.1429805663279233 0.2304879960294084 -0.2899709457839551 +2.76 2.8 0.07444400000000001 -0.1259333871853337 0.1956914825353341 -0.2620450725498433 +2.8 2.84 0.069703 -0.1115358849307462 0.1642460738293529 -0.2399737640172928 +2.84 2.88 0.06548900000000001 -0.09954807309168101 0.1354492221472778 -0.2155598713813362 +2.88 2.92 0.06171 -0.08974682270252919 0.1095820375815174 -0.2102867504571548 +2.92 2.96 0.058282 -0.08198963609820215 0.08434762752665878 -0.06829312679007485 +2.96 3 0.055133 -0.07556963290466179 0.07615245231184979 -0.5009157423824446 +3 3.48 0.05220000000000001 -0.07188183228314954 0.01604256322595639 0.005489302378575448 +3.48 4.2 0.022 -0.05268676578216006 0.02394715865110504 -0.07939973678430168 0.2372821013439847 -0.1582020466867453 + + + C-N.skf + Blank + 1998 + C + N + 2fb8cdb6a115336c2764f66050169a4b + $Id: C-N.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/C-N.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for small test molecules. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This is probably a very old version of Marcus Elstners C-N. + Obtained from Eva Rauls, probably used in Physica B, 340:182, 2003. + + + + diff --git a/skfiles/C-O.skf b/skfiles/C-O.skf new file mode 100644 index 0000000..e88d0cf --- /dev/null +++ b/skfiles/C-O.skf @@ -0,0 +1,642 @@ +0.02, 520, +0.0 +0.000894 +0.067914 -0.081094 +0.035556 4*0.0 3.950000 3.3, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.178606786446e+00 -1.747819682772e+00 0.0 -7.126432238294e-01 -1.337399500406e+00 5*0.0 7.744408476590e-01 9.009912378634e-01 0.0 -5.603532722251e-02 8.559272438931e-01 +5*0.0 -1.113330973920e+00 -1.719030888053e+00 0.0 -6.878732405049e-01 -1.286685563013e+00 5*0.0 7.568057937544e-01 8.945471149699e-01 0.0 -6.214167804063e-02 8.503494818256e-01 +5*0.0 -1.048593757286e+00 -1.689904763686e+00 0.0 -6.603653550414e-01 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svn+ssh://svn/slako/tags/skful/pbc-0-3/C-O.skf $ + + + O + 628961896840b65dc025e3b12319892c + trunk/skful/pbc + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim, Th. and + Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Zoltan Hajnal. + + + + diff --git a/skfiles/C-Si.skf b/skfiles/C-Si.skf new file mode 100644 index 0000000..e98868e --- /dev/null +++ b/skfiles/C-Si.skf @@ -0,0 +1,641 @@ +0.02 520 +0.0 0.0398913 -0.294489 1.08868 -1.56773 1.16824 -0.425897 0.0614696 1*0.0 3.92265 4.4 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -4.151521092680e-01 -6.056610944987e-02 0.0 8.268974766309e-01 -8.781992574419e-01 5*0.0 7.039949222012e-01 7.117191211561e-01 0.0 -2.607504193430e-01 7.937735196448e-01 +5*0.0 -4.433361185554e-01 -7.814171699810e-02 0.0 7.979575805877e-01 -8.627738227448e-01 5*0.0 7.016474437093e-01 7.112966595944e-01 0.0 -2.697629952957e-01 7.906513097431e-01 +5*0.0 -4.693864942458e-01 -9.535111239583e-02 0.0 7.679939004801e-01 -8.453404592172e-01 5*0.0 6.989785286959e-01 7.107986430942e-01 0.0 -2.784601268266e-01 7.873753437196e-01 +5*0.0 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Blank + Blank + C + Si + 27f720fac171c21e89df6735fad51c02 + $Id: C-Si.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/C-Si.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim, Th. and + Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + + Principal author probably Raphael Gutierrez. This file was + most probably used for all SiC work of the Frauenheim group between 1999 and 2005. + + + + diff --git a/skfiles/F-C.skf b/skfiles/F-C.skf new file mode 100644 index 0000000..fe6f0fc --- /dev/null +++ b/skfiles/F-C.skf @@ -0,0 +1,640 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.209993128425e+00 -1.882458659119e+00 0.0 2.635196919934e-01 -1.351045787384e+00 5*0.0 7.430863750703e-01 8.752191807412e-01 0.0 -2.613783554399e-01 8.088985036431e-01 +5*0.0 -1.135396250650e+00 -1.848550085132e+00 0.0 3.059905952925e-01 -1.304837211625e+00 5*0.0 7.248874956019e-01 8.684957041216e-01 0.0 -2.744356486804e-01 8.039524637942e-01 +5*0.0 -1.061806591142e+00 -1.814356082667e+00 0.0 3.485806973946e-01 -1.264517637601e+00 5*0.0 7.062395127345e-01 8.615458596939e-01 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0.004334672870531316 0.1725011166105062 -5.741212200491752 46.47011253028027 + + + F-C.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2005 + F + C + 2baa4ae6a70c8502664915ed325184d6 + $Id: F-C.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/F-C.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3C-F + + + Good geometries (deviations less then 1%) and relative energetics + for CF_x compared to ab inito, relative energetics to SiF_x from same set is ok. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Relative energetics between SiF_x and CF_x is critical. + Without proper energetics artifacts are to be expected. + + + + diff --git a/skfiles/F-F.skf b/skfiles/F-F.skf new file mode 100644 index 0000000..b5a93d7 --- /dev/null +++ b/skfiles/F-F.skf @@ -0,0 +1,684 @@ +0.02 520 + 0.0010583 -0.40870515 -1.09584644 -0.014956 -2.4970300 0.5585600 0.5924100 0.0 5.0 2.0 +18.998 0.1531734881 -0.4354585055 0.7013348339 -0.6381450974 0.3295969525 -0.0862683579 0.0091024821 0.0 3.863900 4.0 9*0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.375646027199e+00 -2.812807454140e+00 0.0 -1.713892582695e-01 -2.101229756479e+00 5*0.0 7.015305183171e-01 8.928056767311e-01 0.0 -2.078739711420e-01 8.803285558150e-01 +5*0.0 -1.234939762400e+00 -2.740863377768e+00 0.0 -8.853141065090e-02 -2.042921921557e+00 5*0.0 6.765422219171e-01 8.831039234983e-01 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trunk/skful/pbc + + + H + F + 69d9a4afa36d06889808623c52d19cd4 + trunk/skful/pbc + + + F + Si + 8c5ee984ca5b9d9f1f620682ecd26fd7 + trunk/skful/pbc + + + Si + F + 73422c0e819945724177e5f7e1dae0b6 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + atom + + + spline + yes + NRLMOL (PBE, 6-311G equiv. basis + Dimer + + + Reproduces dimer :-) + + Blank + + Amkreutz, M. and Jungnickel, G. and Seifert, G. and + Koehler, Th . and Frauenheim, Th.. New Diamond and + Frontier Carbon Technology, 11:207, 2001. + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Marc Amkreutz. + + + + diff --git a/skfiles/F-H.skf b/skfiles/F-H.skf new file mode 100644 index 0000000..447dd87 --- /dev/null +++ b/skfiles/F-H.skf @@ -0,0 +1,638 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 5.149195161653e-01 -1.319938842403e+00 8*0.0 -2.484489552350e-01 8.926684265379e-01 +8*0.0 5.264226945270e-01 -1.319973253277e+00 8*0.0 -2.586310326979e-01 8.891310651922e-01 +8*0.0 5.367997572727e-01 -1.319051969513e+00 8*0.0 -2.685346551780e-01 8.854006949016e-01 +8*0.0 5.461075840553e-01 -1.317204331483e+00 8*0.0 -2.781554414401e-01 8.814788130182e-01 +8*0.0 5.543971042390e-01 -1.314465256125e+00 8*0.0 -2.874896623675e-01 8.773673267266e-01 +8*0.0 5.617146849270e-01 -1.310874623939e+00 8*0.0 -2.965342105878e-01 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0.06678699637467712 -0.1722603523766666 +2.212 2.234 0.000154546334 -0.005130102964493997 0.055417813117817 -0.1870809194361485 +2.234 2.256 6.65142527e-05 -0.002963360682331354 0.04307047243503132 -0.1924641385486144 +2.256 2.278 2.01170682e-05 -0.001347717824362576 0.03036783929082288 -0.2439045605542368 +2.278 2.289 2.56821452e-06 -0.0003656823174911142 0.01427013829424308 -5.054224227194839 787.0523913388048 -31471.13260020908 + + + F-H.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2005 + F + H + 69d9a4afa36d06889808623c52d19cd4 + $Id: F-H.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/F-H.skf $ + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + HF + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Should be regarded as dummy to saturate bonds. + + + + diff --git a/skfiles/F-N.skf b/skfiles/F-N.skf new file mode 100644 index 0000000..ad1ff7f --- /dev/null +++ b/skfiles/F-N.skf @@ -0,0 +1,638 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.355302311155e+00 -2.307644269439e+00 0.0 1.426763097935e-01 -1.692628711067e+00 5*0.0 7.383284764712e-01 8.974677372364e-01 0.0 -2.451233126208e-01 8.613367815360e-01 +5*0.0 -1.253714736849e+00 -2.259736554595e+00 0.0 1.979332687286e-01 -1.637115205935e+00 5*0.0 7.168074924597e-01 8.893791713141e-01 0.0 -2.580375911741e-01 8.550930058704e-01 +5*0.0 -1.154204649109e+00 -2.211615324908e+00 0.0 2.534258538966e-01 -1.588936258639e+00 5*0.0 6.948365881639e-01 8.810372623638e-01 0.0 -2.708651421513e-01 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-265.94704641365 + + + F-N.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2005 + F + N + 579d9fc370d08ffc6d43b8057a23c2e8 + $Id: F-N.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/F-N.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3N-F + + + Good geometries (deviantions less then 1%) for test molecules. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This SK-File was mainly needed to keep N and F apart. + + + + diff --git a/skfiles/F-O.skf b/skfiles/F-O.skf new file mode 100644 index 0000000..c04b493 --- /dev/null +++ b/skfiles/F-O.skf @@ -0,0 +1,737 @@ +0.02 620 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.379831217461e+00 -2.571055959191e+00 0.0 -8.466967349652e-03 -1.913323323388e+00 5*0.0 7.225304144233e-01 8.988450802702e-01 0.0 -2.272299892167e-01 8.795673840793e-01 +5*0.0 -1.258088176784e+00 -2.511280081865e+00 0.0 5.950658834578e-02 -1.854684031777e+00 5*0.0 6.990944583682e-01 8.898929019600e-01 0.0 -2.400289949131e-01 8.727084986778e-01 +5*0.0 -1.139716983339e+00 -2.451483882130e+00 0.0 1.276894427066e-01 -1.804374609531e+00 5*0.0 6.752490026012e-01 8.806797294004e-01 0.0 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trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + HOF + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This SK-File was mainly needed to keep O and F apart. + + + + diff --git a/skfiles/F-Si.skf b/skfiles/F-Si.skf new file mode 100644 index 0000000..79e286a --- /dev/null +++ b/skfiles/F-Si.skf @@ -0,0 +1,640 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -6.177564795922e-01 3.163888905700e-01 0.0 9.308162895086e-01 -6.193227765351e-01 5*0.0 5.185910654368e-01 4.814779932678e-01 0.0 -2.524645190559e-01 5.036382445134e-01 +5*0.0 -6.821954911977e-01 2.703222427979e-01 0.0 8.817746848663e-01 -6.142918612858e-01 5*0.0 5.211843768755e-01 4.833085962380e-01 0.0 -2.608388040674e-01 5.039072544195e-01 +5*0.0 -7.402221324877e-01 2.256609106690e-01 0.0 8.344454155465e-01 -6.067429580438e-01 5*0.0 5.233672445422e-01 4.850814436467e-01 0.0 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8c5ee984ca5b9d9f1f620682ecd26fd7 + $Id: F-Si.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/F-Si.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3Si-F + + + Good geometries (deviations less then 1%) and relative energetics + for SiF_x compared to ab inito, relative energetics to CF_x from same set is ok. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Relative energetics between SiF_x and CF_x is critical. + Without proper energetics artifacts are to be expected. + + + + diff --git a/skfiles/Fe-Fe.skf b/skfiles/Fe-Fe.skf new file mode 100644 index 0000000..a47744c --- /dev/null +++ b/skfiles/Fe-Fe.skf @@ -0,0 +1,710 @@ +0.02 519 +-0.1445388 -0.0318935 -0.1519555 -0.08823037 0.3634200 0.2005000 0.2005000 7.0 0.0 1.0 +55.847 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.1124574 0.3591733 7*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 + -4.117164164625e+00 -4.345976175656e+00 -5.623839253505e+00 -6.616155262161e-02 3.133293401853e-01 4.234668191157e-02 -8.367362443227e-01 -2.730160160616e-01 1.866670961555e-01 -8.411435804611e-01 8.683122071419e-01 8.884784393318e-01 9.616900091456e-01 5.119056116404e-02 4.229009744943e-02 9.563453677166e-01 9.838446246182e-01 5.590147229190e-03 -7.508342897203e-02 9.790237658358e-01 + -3.789882538071e+00 -4.018305935942e+00 -5.492708235461e+00 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-3.552691902723e-02 + 5.533799243013e-03 -3.620183643301e-04 8.591913860216e-06 + -3.403791717943e+01 1.949967254231e+02 -2.173848492495e+02 + 1.126426655446e+02 -2.084622976405e+01 -1.690042739159e+02 + -1.154969652568e+03 -2.954332770268e+04 9.923970192161e+04 + -7.315061948615e+05 + 7.000000000000 0.411938521076 occu, eval (l= 2, iocc= 1) + -6.870720992610e-13 4.720461335682e-15 -1.131393910044e-17 + 1.119208990807e-20 -3.852630754448e-24 1.683196155247e-08 + -8.427313517096e-10 1.495866527069e-11 -1.120376438339e-13 + 3.018592911015e-16 -2.516925041254e-04 9.919172710618e-05 + -1.366362602363e-05 7.837779877861e-07 -1.599808163253e-08 + 8.143821955946e+01 -1.335457112334e+02 1.260586081713e+02 + -5.244078114873e+01 1.094500769653e+01 1.374374802746e+02 + -2.189268326693e+03 5.390691493508e+04 -2.756695134436e+05 + 8.874697840114e+05 + + + Fe-Fe.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2002 + Fe + 1bede5007a1be186954f25ec2e25646c + $Id: Fe-Fe.skf 2594 2007-07-09 16:38:16Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/Fe-Fe.skf $ + + + + + twocnt + pbe + dense + + 3d 4s 4p + 0.01000 0.07140 0.50990 3.64110 26.00000 + 4 + 2 + 14 + 3.2 + + ang + + + spline + yes + NRLMOL (PBE, basis equiv. to 6-311G) + Fe_2 and Fe_8 cube + + + Good geometries for clusters, some overbinding. Good + reproduction of bcc Fe bulk. Good energetics for different spins. + + Blank + + C. Koehler, PhD. Thesis, University of Paderborn, + 2004. http://ubdata.uni-paderborn.de/ediss/06/2004/koehler/ + + Bobadova-Parvanova, P. and Jackson, K. A. and + Srinivas, S. and Horoi, M. and Köhler, C. and Seifert, G. J. + Chem. Phys., 116:3576, 2002. + + Koehler, C. and Seifert, G. and Frauenheim, T.. + Chem. Phys., 309:23, 2005. + + Koehler, C. and Seifert, G. and Frauenheim, T.. + Comp. Mat. Sci., 35:297, 2006. + + + Reference configuration is 3d7 4s1 ! The 4p Hubbard U equals + the 4s Hubbard U to stay compatible to prior arte (one Hubard U for each + atom and shell). For details see esp. Appendix E and chapter 4 in Fit paper. + + + + diff --git a/skfiles/H-C.skf b/skfiles/H-C.skf new file mode 100644 index 0000000..fc35f57 --- /dev/null +++ b/skfiles/H-C.skf @@ -0,0 +1,640 @@ +0.02, 520, +0.0, -0.000429 -0.053825 +0.083962 -0.047934 +0.013795 3*0.0 3.390000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 3.274705831812e-01 -5.226513952750e-01 8*0.0 -2.661783622497e-01 8.711877894968e-01 +8*0.0 3.375070999674e-01 -5.302770144130e-01 8*0.0 -2.778100907900e-01 8.695981519351e-01 +8*0.0 3.469448880088e-01 -5.374827299109e-01 8*0.0 -2.892200930583e-01 8.678916540437e-01 +8*0.0 3.557947894418e-01 -5.442609102614e-01 8*0.0 -3.004024375037e-01 8.660659445742e-01 +8*0.0 3.640837995286e-01 -5.505986655796e-01 8*0.0 -3.113516139947e-01 8.641189287908e-01 +8*0.0 3.718333917768e-01 -5.564874307072e-01 8*0.0 -3.220625261410e-01 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+Spline +50 3.39 +2.145494239213466 2.209973086659391 -0.2312543346280453 +1 1.0478 0.835348682 -2.288390627703176 2.454864454403626 0.4320684166483706 +1.0478 1.0956 0.731619771 -2.050743964258904 2.516823065351003 -2.160342083237577 +1.0956 1.1434 0.639108805 -1.824943787227743 2.207030010614735 -1.312813787999392 +1.1434 1.1912 0.5567758229999999 -1.622950426579092 2.018772513415622 -1.395177475340809 +1.1912 1.239 0.48365899 -1.439519046204831 1.81870406345175 -1.236313222211694 +1.239 1.2868 0.418870403 -1.274125271446758 1.641416747386593 -1.149789508932215 +1.2868 1.3346 0.361592015 -1.125087085581366 1.476536931805714 -1.051344434412254 +1.3346 1.3824 0.31107168 -0.9911366163533073 1.325774139910996 -0.9633400636397835 +1.3824 1.4302 0.26661932 -0.870995842310836 1.187631174785051 -0.8795645408717415 +1.4302 1.478 0.227603204 -0.7634872947380816 1.061501619624044 -0.8014136336937735 +1.478 1.5258 0.193446346 -0.6675010456824496 0.9465789045523566 -0.7283441311095872 +1.5258 1.5736 0.163623031 -0.5820005518208174 0.8421343561512417 -0.6602083310916421 +1.5736 1.6214 0.137655442 -0.506017918582393 0.7474604814727001 -0.5968675379058244 +1.6214 1.6692 0.115110426 -0.4386519370295293 0.6618696765370051 -0.5381022049656177 +1.6692 1.717 0.09559636069999999 -0.3790656282785724 0.5847058203449355 -0.4837489773519786 +1.717 1.7648 0.0787601501 -0.3264836188938352 0.5153362169926616 -0.4336232776892429 +1.7648 1.8126 0.06428433560000001 -0.2801897559787234 0.4531546389720244 -0.3875463362133272 +1.8126 1.8604 0.0518843251 -0.2395246166054988 0.3975804943590332 -0.345331881441356 +1.8604 1.9082 0.0413057407 -0.2038830056327526 0.3480599025603427 -0.3068068536778177 +1.9082 1.956 0.0323218862 -0.1727114926626556 0.3040637997429438 -0.2717839789567381 +1.956 2.0038 0.024731331 -0.1455059421266686 0.2650899771605475 -0.2400848349665802 +2.0038 2.0516 0.0183556142 -0.1218090066130954 0.2306618118263399 -0.2115308663504268 +2.0516 2.0994 0.0130370666 -0.1012076799565136 0.2003282855916886 -0.1859365717189434 +2.0994 2.1472 0.008636750449999999 -0.08333080180352709 0.1736649812071921 -0.1631253219129963 +2.1472 2.195 0.00503251903 -0.06784657538167857 0.1502728100448684 -0.1429141945053832 +2.195 2.2428 0.00211719363 -0.0544601029459103 0.1297789145527966 -0.1251228610451831 +2.2428 2.2906 -0.000203140573 -0.04291089586815435 0.1118362962789173 -0.1095707469050782 +2.2906 2.3384 -0.00201072016 -0.03297040081996564 0.09612385117272909 -0.0960767943973576 +2.3384 2.3862 -0.00337757076 -0.02443952095658531 0.08234643885614799 -0.08446024723064795 +2.3862 2.434 -0.00436685578 -0.01714613585578497 0.07023483940327306 -0.07454058799034291 +2.434 2.4818 -0.00503410668 -0.01094262516002362 0.05954571908545787 -0.06613647270111557 +2.4818 2.5296 -0.00542833484 -0.00570338819031314 0.05006174890011798 -0.05906771110326096 +2.5296 2.5774 -0.00559302481 -0.001322365802573381 0.04159143912791034 -0.05315304403366168 +2.5774 2.6252 -0.00556700924 0.002289437174665237 0.03396929261348325 -0.04821204517099222 +2.6252 2.673 -0.00538522524 0.00520643112064877 0.02705568533596295 -0.04406349072640466 +2.673 2.7208 -0.00507935233 0.007490920560312876 0.02073698076579652 -0.04052704894343693 +2.7208 2.7686 -0.00467833182 0.009195582453999257 0.01492540194730766 -0.03742163177252847 +2.7686 2.8164 -0.00420876784 0.01036594355674444 0.009559139951127065 -0.0345664530597613 +2.8164 2.8642 -0.00369520982 0.01104286089224499 0.004602310582357335 -0.03178082473519546 +2.8642 2.912 -0.00316031648 0.01126499948515446 4.494031533030009e-05 -0.02888409699455853 +2.912 2.9598 -0.00262490141 0.01107130915876889 -0.004097039193689398 -0.02569454482776769 +2.9598 3.0076 -0.00210786015 0.01050350844043935 -0.00778163692199129 -0.0220346142194302 +3.0076 3.0554 -0.00162597876 0.009608547246837617 -0.01094140060105758 -0.01771205800369745 +3.0554 3.1032 -0.00119362398 0.008441141693549006 -0.0134813097187878 -0.01258808609404891 +3.1032 3.151 -0.000822314855 0.00706604319653951 -0.01528644126467442 -0.00632584451504352 +3.151 3.1988 -0.000520175942 0.005561298783891391 -0.01619356736813165 0.0006736744793276778 +3.1988 3.2466 -0.000291271995 0.004017811458690045 -0.01609696244779606 0.01076204885406638 +3.2466 3.2944 -0.00013482421 0.002552710527791914 -0.01455368464212294 0.01601886875074669 +3.2944 3.3422 -4.43079812e-05 0.001271179932234328 -0.01225657886326586 0.04685894002469084 +3.3422 3.39 -6.43218646e-06 0.0004206465344841542 -0.005537006863725188 -0.1681635124200656 5.060615811792969 -36.37266127544024 + + + C-H.skf + Blank + 1998 + H + C + 12cc09b79ae4df1cac440cfdb9bf75a8 + $Id: C-H.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/trunk/skful/pbc/C-H.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for molecules (CH2, CH3, + CH4 bond lengths and bond angle deviations from + GGA less then 1% and similar from empirical knowledge in larger molecules). + + + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Zoltan Hajnal. Should be regarded as dummy to + saturate bonds. + + + + diff --git a/skfiles/H-F.skf b/skfiles/H-F.skf new file mode 100644 index 0000000..f767008 --- /dev/null +++ b/skfiles/H-F.skf @@ -0,0 +1,638 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 5.149195161653e-01 -1.319938842403e+00 8*0.0 -2.484489552350e-01 8.926684265379e-01 +8*0.0 5.264226945270e-01 -1.319973253277e+00 8*0.0 -2.586310326979e-01 8.891310651922e-01 +8*0.0 5.367997572727e-01 -1.319051969513e+00 8*0.0 -2.685346551780e-01 8.854006949016e-01 +8*0.0 5.461075840553e-01 -1.317204331483e+00 8*0.0 -2.781554414401e-01 8.814788130182e-01 +8*0.0 5.543971042390e-01 -1.314465256125e+00 8*0.0 -2.874896623675e-01 8.773673267266e-01 +8*0.0 5.617146849270e-01 -1.310874623939e+00 8*0.0 -2.965342105878e-01 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Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Should be regarded as dummy to saturate bonds. + + + + diff --git a/skfiles/H-H.skf b/skfiles/H-H.skf new file mode 100644 index 0000000..3ec7c82 --- /dev/null +++ b/skfiles/H-H.skf @@ -0,0 +1,646 @@ +0.02, 500,1 +0.0 0.000039 -0.23860040, -0.0330, 0.3471 0.4919 0.419500 0.0 0.0 1.0 +1.008, 19*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +9*0.0 -5.348426535534e-01 9*0.0 9.609295066913e-01 +9*0.0 -5.307191496196e-01 9*0.0 9.570732885608e-01 +9*0.0 -5.265259134681e-01 9*0.0 9.530560381230e-01 +9*0.0 -5.222704517130e-01 9*0.0 9.488810568721e-01 +9*0.0 -5.179598017884e-01 9*0.0 9.445517090164e-01 +9*0.0 -5.136005487776e-01 9*0.0 9.400714156899e-01 +9*0.0 -5.091988519190e-01 9*0.0 9.354436493849e-01 +9*0.0 -5.047604778944e-01 9*0.0 9.306719285956e-01 +9*0.0 -5.002907936205e-01 9*0.0 9.257598126665e-01 +9*0.0 -4.957948129699e-01 9*0.0 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+1.76 1.8 -0.002251 0.00809899761482113 0.02438644025577158 0.06284048434249809 +1.8 2.08 -0.001884 0.01035154716012685 0.03192729837687136 -0.2760522871379942 0.3964438998275914 0.06135847458156315 + + + H-H.skf + Marcus Elstner (elstner@phys.uni-paderborn.de) + April 1997 + H + 899f0bca0d424a7e655b640ab49cedc1 + $Id: H-H.skf 2131 2006-11-10 12:15:26Z niehaus $ + $URL: svn+ssh://svn/slako/trunk/skful/mio/H-H.skf $ + + + S + H + 50ad30730cb40b75770d48b229f94098 + trunk/skful/mio + + + H + S + 50ad30730cb40b75770d48b229f94098 + trunk/skful/mio + + + O + H + 38707214cbb1ec7e75890bcba6a969bf + trunk/skful/mio + + + H + O + 38707214cbb1ec7e75890bcba6a969bf + trunk/skful/mio + + + N + H + 80cf79bc146a95b23476f1e6721968e8 + trunk/skful/mio + + + H + N + 80cf79bc146a95b23476f1e6721968e8 + trunk/skful/mio + + + C + H + 5e2e109a0b7eb08a36f6d774599a524b + trunk/skful/mio + + + H + C + 5e2e109a0b7eb08a36f6d774599a524b + trunk/skful/mio + + + + + twocnt + pbe + dense + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.50 + 3.0 + + td + + + spline + yes + Gaussian B3LYP/6-31G* + H2 from 1.04-1.84au + + + Parameter set tested in combination for all O, N, C, H interactions. + Reaction energies show errors of about 5 kcal, although parameters + have overbinding of 5-10 kcal. Geometries have an accuracy of 0.014 A in bond + lengths and of about 2 degree in bond angles. Vibrational frequencies show mean errors + of 5-7 % , although several modes show larger errors (e.g. C-C stretching modes). + + Blank + + Elstner M. Dissertation an der Universitaet Paderborn + + + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + + Erep shifted in order to reproduce small errors in reaction energies. + Cutoff chosen in order to be smaller than second neighbor distance in typical + organic molecules (see Dissertation). + + A better value for comprossion might be 2.4 for Wf and 3.6 for density. + This will be refitted soon. The reason for the actual choice can be read in my (Dissertation). + + + diff --git a/skfiles/H-N.skf b/skfiles/H-N.skf new file mode 100644 index 0000000..0a558bc --- /dev/null +++ b/skfiles/H-N.skf @@ -0,0 +1,660 @@ +0.02, 520, +0.0, +0.000353 +0.046802 -0.048361 +0.013805 0.0 0.0 0.0 0.0 4.010000 3.00, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 4.135963251280e-01 -8.216782635205e-01 8*0.0 -2.602354220528e-01 8.941749987542e-01 +8*0.0 4.251105473028e-01 -8.275627893446e-01 8*0.0 -2.713072388520e-01 8.917624566843e-01 +8*0.0 4.358100198513e-01 -8.328202792081e-01 8*0.0 -2.821279657943e-01 8.891968991035e-01 +8*0.0 4.457260993544e-01 -8.374462030935e-01 8*0.0 -2.926918769355e-01 8.864771341503e-01 +8*0.0 4.548780283817e-01 -8.414458170487e-01 8*0.0 -3.029937775105e-01 8.836023051505e-01 +8*0.0 4.632815861590e-01 -8.448308528248e-01 8*0.0 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0.01552511474082625 0.140050766219256 +3.64 3.68 0.001608 -0.01068083295846532 0.03233120668713699 -0.4921345681375958 +3.68 3.96 0.001201 -0.01045658235055482 -0.02672494148937456 0.5394845384125819 -1.902438226185655 2.134041867804926 + + + N-H.skf + Blank + 1998 + H + N + 4ed683bbe6c22fd1964cc5ff4abbdc4e + $Id: N-H.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/trunk/skful/pbc/N-H.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for NH2, NH3. + + Imidazol molecular crystal comes out wrong, the repulsive + potential is too long. + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + C. Koehler, PhD. Thesis, University of Paderborn, + 2004. http://ubdata.uni-paderborn.de/ediss/06/2004/koehler/ + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Eva Rauls, probably used in + Physica B, 340:182, 2003. + For Imidazolium use better a newer one from Marcus Elstner with a + E_rep cut-off of about 3.4 a.u. as used by Hoffmann and Koenig for + organics. + + + + diff --git a/skfiles/H-N_short.skf b/skfiles/H-N_short.skf new file mode 100644 index 0000000..e2fcede --- /dev/null +++ b/skfiles/H-N_short.skf @@ -0,0 +1,615 @@ +0.02, 520, +0.0, +0.000353 +0.046802 -0.048361 +0.013805 0.0 0.0 0.0 0.0 4.010000 3.00, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 4.135963251280e-01 -8.216782635205e-01 8*0.0 -2.602354220528e-01 8.941749987542e-01 +8*0.0 4.251105473028e-01 -8.275627893446e-01 8*0.0 -2.713072388520e-01 8.917624566843e-01 +8*0.0 4.358100198513e-01 -8.328202792081e-01 8*0.0 -2.821279657943e-01 8.891968991035e-01 +8*0.0 4.457260993544e-01 -8.374462030935e-01 8*0.0 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-0.01294667676564721 0.07867288425882886 -0.1095241279412111 +2.44 2.48 0.004229 -0.007178561839058711 0.06552998890588352 -0.1203985732353925 +2.48 2.52 0.004039 -0.002514075878117911 0.0510821601176364 -0.1432565791172195 +2.52 2.56 0.004011 0.0008848653515303492 0.03389137062357005 -0.1503251102957176 +2.56 2.6 0.004091 0.002874614471996509 0.01585235738808392 -0.08356797969992277 +2.6 3.4 0.004226 0.003741676760483592 0.005824199824093173 -0.1394580314698831 0.240525378245493 -0.1161606204607553 + + + N-H.skf + Koenig/ Hoffmann/ Elstner + 2005 + H + N + 6b3ab1d46d422f195ff719c870caa600 + $Id: N-H_short.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/trunk/skful/pbc/N-H_short.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Imidazol molecular crystal is right, short E_rep. 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Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Zoltan Hajnal. Water molecules and + clusters come out reasonably well eith this one, but there are large + differences to the newer E_reps. Should be regarded as something to + saturate bonds. + + + + diff --git a/skfiles/H-Si.skf b/skfiles/H-Si.skf new file mode 100644 index 0000000..bac0c84 --- /dev/null +++ b/skfiles/H-Si.skf @@ -0,0 +1,637 @@ +0.02 520 +0.0, 0.0441296737681 0.0194178577339 0.0708343300581 0.64186743055 -1.18982368566 -3.38702943272 10.62705748057 -7.49096201096 2.98400526917 2.98400526917 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +8*0.0 -6.539130520874e-02 -9.885903160197e-02 8*0.0 -1.995908758793e-01 6.375830903638e-01 +8*0.0 -5.879578494865e-02 -1.051419100285e-01 8*0.0 -2.096897614655e-01 6.382244949023e-01 +8*0.0 -5.174945134398e-02 -1.117794520833e-01 8*0.0 -2.197707687354e-01 6.388736044726e-01 +8*0.0 -4.431450042310e-02 -1.187162183929e-01 8*0.0 -2.298278397310e-01 6.395260394255e-01 +8*0.0 -3.654958623897e-02 -1.259003297844e-01 8*0.0 -2.398547650852e-01 6.401773283463e-01 +8*0.0 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6.05278093e-06 -0.001040758429661705 0.04465170557177158 -3.667343034885238 632.5830765448005 -27223.03244899887 + + + Si-H.skf + Blank + Blank + H + Si + e09fce103698428c36a7efa514c54e58 + $Id: Si-H.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/trunk/skful/pbc/Si-H.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Zoltan Hajnal. Should be regarded as dummy file for saturating bonds. + + + + diff --git a/skfiles/N-C.skf b/skfiles/N-C.skf new file mode 100644 index 0000000..51469fb --- /dev/null +++ b/skfiles/N-C.skf @@ -0,0 +1,635 @@ +0.02, 520 +0.0 +2.944153 -1.402328 +0.387338 -0.057556 +0.003571 0.0 0.0 0.0 5.170000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.130944184279e+00 -1.596638365331e+00 0.0 -1.578164068198e-01 -1.296155695663e+00 5*0.0 8.037803176556e-01 9.231179796952e-01 0.0 -1.838910491874e-01 8.937639250956e-01 +5*0.0 -1.075682036947e+00 -1.572995680259e+00 0.0 -1.342553999559e-01 -1.244012396718e+00 5*0.0 7.869563180700e-01 9.170366925291e-01 0.0 -1.941403959584e-01 8.877818099839e-01 +5*0.0 -1.020568611828e+00 -1.548993543017e+00 0.0 -1.094034628292e-01 -1.196434392632e+00 5*0.0 7.696381655618e-01 9.107321597265e-01 0.0 -2.044319633188e-01 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3.48 0.05220000000000001 -0.07188183228314954 0.01604256322595639 0.005489302378575448 +3.48 4.2 0.022 -0.05268676578216006 0.02394715865110504 -0.07939973678430168 0.2372821013439847 -0.1582020466867453 + + + N-C.skf + Blank + 1998 + N + C + 50b86a09120ce94a3a65399b1d3d8f77 + $Id: N-C.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-C.skf $ + + + C + 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for small test molecules. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This is probably a very old version of Marcus Elstners C-N. + Obtained from Eva Rauls, probably used in Physica B, 340:182, 2003. + + + + diff --git a/skfiles/N-F.skf b/skfiles/N-F.skf new file mode 100644 index 0000000..e09afdd --- /dev/null +++ b/skfiles/N-F.skf @@ -0,0 +1,638 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.355302311155e+00 -2.307644269439e+00 0.0 -7.396108252584e-01 -1.692628711067e+00 5*0.0 7.383284764712e-01 8.974677372364e-01 0.0 -1.000382929749e-01 8.613367815360e-01 +5*0.0 -1.253714736849e+00 -2.259736554595e+00 0.0 -6.878224698749e-01 -1.637115205935e+00 5*0.0 7.168074924597e-01 8.893791713141e-01 0.0 -1.088653013331e-01 8.550930058704e-01 +5*0.0 -1.154204649109e+00 -2.211615324908e+00 0.0 -6.334737223640e-01 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-0.09183680625482848 +3.666 3.69 3.76565156e-06 -0.0003509666111955763 0.008321741285736045 -0.1083110915501213 10.48645167884715 -265.94704641365 + + + N-F.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 2005 + N + F + f4f9c3efc63a9bc67f6bf3261c0e8c2c + $Id: N-F.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-F.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3N-F + + + Good geometries (deviantions less then 1%) for test molecules. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This SK-File was mainly needed to keep N and F apart. + + + + diff --git a/skfiles/N-H.skf b/skfiles/N-H.skf new file mode 100644 index 0000000..b7a9517 --- /dev/null +++ b/skfiles/N-H.skf @@ -0,0 +1,660 @@ +0.02, 520, +0.0, +0.000353 +0.046802 -0.048361 +0.013805 0.0 0.0 0.0 0.0 4.010000 3.00, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 4.135963251280e-01 -8.216782635205e-01 8*0.0 -2.602354220528e-01 8.941749987542e-01 +8*0.0 4.251105473028e-01 -8.275627893446e-01 8*0.0 -2.713072388520e-01 8.917624566843e-01 +8*0.0 4.358100198513e-01 -8.328202792081e-01 8*0.0 -2.821279657943e-01 8.891968991035e-01 +8*0.0 4.457260993544e-01 -8.374462030935e-01 8*0.0 -2.926918769355e-01 8.864771341503e-01 +8*0.0 4.548780283817e-01 -8.414458170487e-01 8*0.0 -3.029937775105e-01 8.836023051505e-01 +8*0.0 4.632815861590e-01 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-0.01259508581558385 0.01552511474082625 0.140050766219256 +3.64 3.68 0.001608 -0.01068083295846532 0.03233120668713699 -0.4921345681375958 +3.68 3.96 0.001201 -0.01045658235055482 -0.02672494148937456 0.5394845384125819 -1.902438226185655 2.134041867804926 + + + N-H.skf + Blank + 1998 + N + H + 4ed683bbe6c22fd1964cc5ff4abbdc4e + $Id: N-H.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-H.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Reasonable geometries for NH2, NH3. + + Imidazol molecular crystal comes out wrong, the repulsive + potential is too long. + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + C. Koehler, PhD. Thesis, University of Paderborn, + 2004. http://ubdata.uni-paderborn.de/ediss/06/2004/koehler/ + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Eva Rauls, probably used in + Physica B, 340:182, 2003. + For Imidazolium use better a newer one from Marcus Elstner with a + E_rep cut-off of about 3.4 a.u. as used by Hoffmann and Koenig for + organics. + + + + diff --git a/skfiles/N-H_short.skf b/skfiles/N-H_short.skf new file mode 100644 index 0000000..34336b4 --- /dev/null +++ b/skfiles/N-H_short.skf @@ -0,0 +1,615 @@ +0.02, 520, +0.0, +0.000353 +0.046802 -0.048361 +0.013805 0.0 0.0 0.0 0.0 4.010000 3.00, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 4.135963251280e-01 -8.216782635205e-01 8*0.0 -2.602354220528e-01 8.941749987542e-01 +8*0.0 4.251105473028e-01 -8.275627893446e-01 8*0.0 -2.713072388520e-01 8.917624566843e-01 +8*0.0 4.358100198513e-01 -8.328202792081e-01 8*0.0 -2.821279657943e-01 8.891968991035e-01 +8*0.0 4.457260993544e-01 -8.374462030935e-01 8*0.0 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-0.01294667676564721 0.07867288425882886 -0.1095241279412111 +2.44 2.48 0.004229 -0.007178561839058711 0.06552998890588352 -0.1203985732353925 +2.48 2.52 0.004039 -0.002514075878117911 0.0510821601176364 -0.1432565791172195 +2.52 2.56 0.004011 0.0008848653515303492 0.03389137062357005 -0.1503251102957176 +2.56 2.6 0.004091 0.002874614471996509 0.01585235738808392 -0.08356797969992277 +2.6 3.4 0.004226 0.003741676760483592 0.005824199824093173 -0.1394580314698831 0.240525378245493 -0.1161606204607553 + + + N-H.skf + Koenig/ Hoffmann/ Elstner + 2005 + N + H + 6b3ab1d46d422f195ff719c870caa600 + $Id: N-H_short.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-H_short.skf $ + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Imidazol molecular crystal is right, short E_rep. Proton + transfer barriers to/from imidazolium accurate to about 1 kcal/mol + compared to B3LYP. + + Blank + + + + + + + + diff --git a/skfiles/N-N.skf b/skfiles/N-N.skf new file mode 100644 index 0000000..a4da63b --- /dev/null +++ b/skfiles/N-N.skf @@ -0,0 +1,692 @@ +0.02, 520 +0.0 -0.26072798 -0.68197410 -0.1112 0.4314 0.4314 0.4314 0.0 3.0 2.0 +14.007,9*0.0, 3.20, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.284232446955e+00 -1.933224001869e+00 0.0 -3.558591836051e-01 -1.514862744322e+00 5*0.0 7.865234391165e-01 9.254687979832e-01 0.0 -1.500067173962e-01 9.036494040379e-01 +5*0.0 -1.209779758616e+00 -1.900380313773e+00 0.0 -3.240562859959e-01 -1.456086290229e+00 5*0.0 7.672209577402e-01 9.183948714150e-01 0.0 -1.594916281876e-01 8.970283147365e-01 +5*0.0 -1.135969462276e+00 -1.867154292558e+00 0.0 -2.903660499153e-01 -1.403095830470e+00 5*0.0 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f4f9c3efc63a9bc67f6bf3261c0e8c2c + trunk/skful/pbc + + + F + N + 579d9fc370d08ffc6d43b8057a23c2e8 + trunk/skful/pbc + + + N + Si + cb332dd097a30427437496e2082d9841 + trunk/skful/pbc + + + Si + N + 9c093629cb97d1263cd7c8ad90007e24 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + atom + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Eva Rauls, probably used in + Physica B, 340:182, 2003. + + + + diff --git a/skfiles/N-O.skf b/skfiles/N-O.skf new file mode 100644 index 0000000..829ae98 --- /dev/null +++ b/skfiles/N-O.skf @@ -0,0 +1,648 @@ +0.02, 500, +0.0, +0.143301 -0.290528 +0.289711 -0.136317 +0.029854 0.0 0.0 0.0 3.930000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.330130610372e+00 -2.129934762622e+00 0.0 -5.460906281455e-01 -1.619072268104e+00 5*0.0 7.643855197230e-01 9.144429216411e-01 0.0 -1.245064201986e-01 8.893519949311e-01 +5*0.0 -1.241675561335e+00 -2.089587855222e+00 0.0 -5.052284489520e-01 -1.560194390482e+00 5*0.0 7.438171280796e-01 9.068096333294e-01 0.0 -1.336133153424e-01 8.827744690156e-01 +5*0.0 -1.154520209251e+00 -2.048919689309e+00 0.0 -4.620694388348e-01 -1.507979043585e+00 5*0.0 7.227638726133e-01 8.989241399011e-01 0.0 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-0.03335534761164533 -0.0004417109385734818 -0.1106149692573004 +3.52 3.56 0.010815 -0.03392163633916626 -0.01371550724944954 0.4189103932151543 +3.56 3.6 0.009462999999999999 -0.03300810703168947 0.03655373993636902 -1.486901603603265 +3.6 3.88 0.008106 -0.03722093553407563 -0.1418744524960229 0.6760223635346025 0.7884464117499939 -3.630054322887417 + + + N-O.skf + Blank + 1998 + N + O + 18dd6422f5d1f23905fe57c30293514d + $Id: N-O.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-O.skf $ + + + O + 628961896840b65dc025e3b12319892c + trunk/skful/pbc + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. 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-9.298293317848e-06 9.769203015541e-07 0.0 6.345852624714e-06 -4.672135122585e-06 +5*0.0 1.014312723006e-05 1.711711264930e-07 0.0 -3.791660849805e-06 3.402663681067e-06 5*0.0 -9.295708363717e-06 9.571250672839e-07 0.0 6.534471920241e-06 -4.882058106723e-06 +Spline +35 5.3 +1.265661241566179 3.258698686305797 -1.398182319757642 +1.2 1.3 4.298621 -7.21022316264279 4.562849999999848 0.4608162642812922 +1.3 1.4 3.623688 -6.28382867471438 4.701094879284236 -2.304081321405134 +1.4 1.5 3.040012 -5.412732138499688 4.009870482862697 -1.377490978657831 +1.5 1.6 2.53746 -4.652082771286883 3.596623189265347 -1.451954763964727 +1.6 1.7 2.106766 -3.976316776352755 3.161036760075929 -1.267689965484211 +1.7 1.8 1.739477 -3.382140123302096 2.780729770430666 -1.163285374096686 +1.8 1.9 1.427907 -2.860892730438863 2.43174415820166 -1.047168538130735 +1.9 2 1.165088 -2.405958954942454 2.11759359676244 -0.944040473378714 +2 2.1 0.944724 -2.010761449791327 1.834381454748825 -0.8456695683554226 +2.1 2.2 0.761146 -1.669255245892225 1.580680584242198 -0.7562812531994023 +2.2 2.3 0.609271 -1.375807566639767 1.353796208282377 -0.6722054188475329 +2.3 2.4 0.484556 -1.125214487548718 1.152134582628118 -0.5938970714092697 +2.4 2.5 0.382962 -0.9126044831653722 0.9739654612053371 -0.5242062955161115 +2.5 2.6 0.300917 -0.7335375797897881 0.8167035725505035 -0.4582777465261589 +2.6 2.7 0.235272 -0.5839451976754719 0.6792202485926557 -0.3976827183793327 +2.7 2.8 0.183272 -0.4600316295083207 0.5599154330788558 -0.3449913799565939 +2.8 2.9 0.142523 -0.3583982842912477 0.456418019091878 -0.2943517617940018 +2.9 3 0.110953 -0.2759452333266921 0.3681124905536774 -0.2516015728675391 +3 3.1 0.086788 -0.2098707824019827 0.2926320186934156 -0.2102419467358794 +3.1 3.2 0.06851699999999999 -0.1576516370653759 0.2295594346726517 -0.1764306401889052 +3.2 3.3 0.054871 -0.1170326693365127 0.1766302426159801 -0.1440354925085596 +3.3 3.4 0.04479 -0.08602768558857359 0.1334195948634124 -0.1174273897767634 +3.4 3.5 0.037404 -0.06286658830919399 0.09819137793038334 -0.09325494838443027 +3.5 3.6 0.032006 -0.04602596117465022 0.07021489341505423 -0.07355281668551587 +3.6 3.7 0.028032 -0.03418956699220484 0.04814904840939944 -0.05453378487350959 +3.7 3.8 0.02504 -0.02619577085653023 0.03178891294734655 -0.04231204382044855 +3.8 3.9 0.022696 -0.02110734958167439 0.01909529980121203 -0.0282180398446812 +3.9 4 0.020748 -0.01813483081677242 0.01062988784780766 -0.01981579680083257 +4 4.1 0.019021 -0.01660332715123587 0.004685148807557887 -0.01151877295199966 +4.1 4.2 0.017396 -0.01601186057828428 0.001229516921958 -0.007109111391140244 +4.2 4.3 0.0158 -0.01597923053562689 -0.000903216495384084 0.0009552185165223626 +4.3 4.4 0.014194 -0.01613121727920803 -0.0006166509404273762 -0.007711762674914253 +4.4 4.5 0.012567 -0.01648590034754094 -0.002930179742901664 0.03489183218310429 +4.5 4.6 0.010924 -0.01602518133062815 0.007537369912029585 -0.1128555660574867 +4.6 5.3 0.009284000000000001 -0.01790337432994681 -0.02631929990521629 0.06135143745319116 0.001298346070928067 -0.0310017073454852 + + + N-Si.skf + Blank + Blank + N + Si + cb332dd097a30427437496e2082d9841 + $Id: N-Si.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/N-Si.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Good performance for Si3N4 crystals (lattice constants + a=7.84 A, c=2.94 A, bulk modulus 220 GPa) and molecules + (HSiNC,HCSiN,HCNSi,HNSiC bond lenths deviations from GGA below 3 %, + angles below 1 %). + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Eva Rauls, probably used in Physica B, 340:182, 2003. + + + + diff --git a/skfiles/O-C.skf b/skfiles/O-C.skf new file mode 100644 index 0000000..cf71bc6 --- /dev/null +++ b/skfiles/O-C.skf @@ -0,0 +1,642 @@ +0.02, 520 +0.0 +0.000894 +0.067914 -0.081094 +0.035556 4*0.0 3.950000 3.3, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.178606786446e+00 -1.747819682772e+00 0.0 4.110056547920e-02 -1.337399500406e+00 5*0.0 7.744408476590e-01 9.009912378634e-01 0.0 -2.264320071616e-01 8.559272438931e-01 +5*0.0 -1.113330973920e+00 -1.719030888053e+00 0.0 7.430592278230e-02 -1.286685563013e+00 5*0.0 7.568057937544e-01 8.945471149699e-01 0.0 -2.382874355136e-01 8.503494818256e-01 +5*0.0 -1.048593757286e+00 -1.689904763686e+00 0.0 1.082836339982e-01 -1.241278176127e+00 5*0.0 7.386944589187e-01 8.878762540519e-01 0.0 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+ 189fc2c622b3da48bca026e553a1b191 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 2s 2p + 0.50 1.14 2.62 6.0 + 2 + 2 + 7.0 + 2.7 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim, Th. and + Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. 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+ + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + HOF + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + This SK-File was mainly needed to keep O and F apart. + + + + diff --git a/skfiles/O-H.skf b/skfiles/O-H.skf new file mode 100644 index 0000000..5cc7fc0 --- /dev/null +++ b/skfiles/O-H.skf @@ -0,0 +1,642 @@ +0.02, 520, +0.0 +0.000458 +0.055715 -0.084166 +0.036016 4*0.0 3.350000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +8*0.0 4.658974075742e-01 -1.070978034332e+00 8*0.0 -2.548171106724e-01 8.998233405939e-01 +8*0.0 4.775548669389e-01 -1.074207086889e+00 8*0.0 -2.654566727582e-01 8.968022185538e-01 +8*0.0 4.882291293954e-01 -1.076639951352e+00 8*0.0 -2.758296295838e-01 8.936052036080e-01 +8*0.0 4.979647607041e-01 -1.078287867227e+00 8*0.0 -2.859308429441e-01 8.902324160950e-01 +8*0.0 5.068059186521e-01 -1.079164925820e+00 8*0.0 -2.957557741410e-01 8.866843581671e-01 +8*0.0 5.147867802003e-01 -1.079293081887e+00 8*0.0 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-0.005625991028838826 0.01660634824487497 -0.0002572158144646907 +3.162 3.209 0.000289713757 -0.004066698863023046 0.01657008081503545 -0.01112492374839635 +3.209 3.256 0.000134027196 -0.002582836136090332 0.01500146656651156 -0.01691523601878989 +3.256 3.303 4.40159467e-05 -0.001284795547934773 0.0126164182878622 -0.0491841561595522 +3.303 3.35 6.3937773e-06 -0.0004247956317450774 0.005681452269365313 0.1753331242887212 -5.36213614108487 39.16890247812506 + + + O-H.skf + Blank + 1998 + O + H + 3c02b17b701df679bb3ee346471e882d + $Id: O-H.skf 2601 2007-07-10 14:12:03Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/O-H.skf $ + + + O + 628961896840b65dc025e3b12319892c + trunk/skful/pbc + + + H + 3208cf7182f8d362234a627fff823ef3 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + + 1s + 0.50 1.0 2.0 + 2 + 2 + 2.5 + 3.0 + + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + + This is a file whose principal author is probably Marcus Elstner, + but a very old one. Obtained from Zoltan Hajnal. Water molecules and + clusters come out reasonably well eith this one, but there are large + differences to the newer E_reps. Should be regarded as something to + saturate bonds. + + + + diff --git a/skfiles/O-N.skf b/skfiles/O-N.skf new file mode 100644 index 0000000..cea1fda --- /dev/null +++ b/skfiles/O-N.skf @@ -0,0 +1,648 @@ +0.02, 500, +0.0, +0.143301 -0.290528 +0.289711 -0.136317 +0.029854 0.0 0.0 0.0 3.930000 3.0, 9*0.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -1.330130610372e+00 -2.129934762622e+00 0.0 -1.240402208659e-01 -1.619072268104e+00 5*0.0 7.643855197230e-01 9.144429216411e-01 0.0 -2.011862738268e-01 8.893519949311e-01 +5*0.0 -1.241675561335e+00 -2.089587855222e+00 0.0 -8.020932154659e-02 -1.560194390482e+00 5*0.0 7.438171280796e-01 9.068096333294e-01 0.0 -2.125975697657e-01 8.827744690156e-01 +5*0.0 -1.154520209251e+00 -2.048919689309e+00 0.0 -3.521532213595e-02 -1.507979043585e+00 5*0.0 7.227638726133e-01 8.989241399011e-01 0.0 -2.240250568709e-01 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14:04:01Z aradi $ + $Url:$ + + + Si + O + f808c23f2c8d725a4f44951cf9c78e98 + trunk/skful/pbc + + + O + Si + 76fc100e7f2a2e5d95a0c4433a27489d + trunk/skful/pbc + + + O + N + 1922daba1bea2b7e201cce05171614b8 + trunk/skful/pbc + + + N + O + 18dd6422f5d1f23905fe57c30293514d + trunk/skful/pbc + + + O + C + 92f9b902e0de352db623f832a48978b7 + trunk/skful/pbc + + + C + O + 6e631d6844031701ef9871dbb3e74035 + trunk/skful/pbc + + + O + H + 3c02b17b701df679bb3ee346471e882d + trunk/skful/pbc + + + H + O + 3c02b17b701df679bb3ee346471e882d + trunk/skful/pbc + + + O + F + 81c25e0107366d7d1dcf5c887f2ae28e + trunk/skful/pbc + + + F + O + f36a84bbf4f424aae4b0d1a26be50675 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 + + atom + + + spline + yes + Blank + Blank + + + Blank + + Blank + + Koehler, C. and Hajnal, Z. and Deak, P. and + Frauenheim, Th. and Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + Koehler, C. and Frauenheim, T.. Surf. Sci., +600:453, 20 +06. + + Knaup, J., Diploma Thesis, University of Paderborn, + 2004. + + Knaup, J. M and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, W. C.. Phys. Rev. B, +72:115323, 2005. + + Knaup, J. and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, J. W.. Phys. Rev. B, +71:235321, 2005. + + Krueger, Th. and Amkreutz, M. and Schiffels, P. + and Schneider, B. and Hennemann, O. D. and Frauenheim, Th.. J. + Phys. Chem. B, 109:5060, 2005. + + + This is a very old file, presumably by Marcus + Elstner. The electronics is fully compatible with Marcus Elstners SK-Files, but + the repulsive potential is quite different from the newer ones. + + + + diff --git a/skfiles/O-Si.skf b/skfiles/O-Si.skf new file mode 100644 index 0000000..79177ed --- /dev/null +++ b/skfiles/O-Si.skf @@ -0,0 +1,665 @@ +0.02 520 +0.0 8*0.0 9.5 9.5 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +3*0.0 4.464095694812e-01 4.727154266184e-01 -5.483068624804e-01 1.856457600553e-01 8.520613064734e-02 9.598860988998e-01 -7.358875103636e-01 3*0.0 -2.936576207845e-01 -2.706001447311e-01 5.597168896074e-01 5.364001632391e-01 3.232762255455e-02 -2.664302765226e-01 5.865391545760e-01 +3*0.0 4.524074154385e-01 4.872540209748e-01 -6.018231354731e-01 1.493806540268e-01 8.255670601939e-02 9.162082833670e-01 -7.267563727221e-01 3*0.0 -3.045865117835e-01 -2.823888183798e-01 5.608733841479e-01 5.375394336675e-01 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0.02906818137158111 +3.8819208 3.902144 0.00056661287 -0.009477398792591971 0.03832837949143693 0.02243729010158214 +3.902144 3.9223672 0.000390810571 -0.007899624762470645 0.03968964090698386 0.01339498148509257 +3.9223672 3.9425904 0.00024739785 -0.006277886919580981 0.04050230907569184 -0.0005992435183659505 +3.9425904 3.9628136 0.000136998477 -0.004640449557702144 0.04046595321112999 -0.01019719397143925 +3.9628136 3.9830368 5.96190754e-05 -0.003016258706171306 0.03984729353176035 -0.04994346330790012 +3.9830368 4.00326 1.45042571e-05 -0.001465856439045374 0.03681724359025541 -1.493080621022393 152.9431070777455 -3887.569590479992 + + + O-Si.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 1999 + O + Si + 76fc100e7f2a2e5d95a0c4433a27489d + $Id: O-Si.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/O-Si.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + O + 628961896840b65dc025e3b12319892c + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p 3d + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 2.3 + + + + spline + yes + NRLMOL (PBE/ 6-311G equiv. Basis as built-in) + Siloxan (SiH_3-OH) + + + Reprodcues a wide range of SiO_2 polymorphs + (alpha/beta-quartz/christobalite) with resepect to relative energetics and + geometries (bond lengths deviations less then 4%, bond angles less then 2%). Stishovit geometry is ok. + Application to surfaces in at least qualitative agreement to ab initio results for geometries. + + Stishovit is lowest energy SiO2 polymorph, similar to LDA + error. Considerable overbinding. Bulk moduli about 30 % + off. + + + Koehler, C. and Hajnal, Z. and Deak, P. and + Frauenheim, Th. and Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + Knaup, J., Diploma Thesis, University of Paderborn, + 2004. + + Knaup, J. M and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, W. C.. Phys. Rev. B, 72:115323, 2005. + + Knaup, J. and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, J. W.. Phys. Rev. B, 71:235321, 2005. + + Krueger, Th. and Amkreutz, M. and Schiffels, P. + and Schneider, B. and Hennemann, O. D. and Frauenheim, Th.. J. + Phys. Chem. B, 109:5060, 2005. + + + This file includes d-interactions between Si and O while the + correspoding Si-Si and O-O files do not contain tabulated d-interactions. + The Shells-Section above is ambigious in this case. + However, the corresponding Si-Si contains a non-zero onsite energy + for the d-orbitals which was adjusted to give the correct Si-O-Si + angle in alpha-quarz. Only works in conjucntion with that SK-File + and maximum angular momentum on Si=d ! + + + + diff --git a/skfiles/Si-C.skf b/skfiles/Si-C.skf new file mode 100644 index 0000000..b4617c6 --- /dev/null +++ b/skfiles/Si-C.skf @@ -0,0 +1,641 @@ +0.02 520 +0.0 0.0398913 -0.294489 1.08868 -1.56773 1.16824 -0.425897 0.0614696 1*0.0 3.92265 4.4 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -4.151521092680e-01 -6.056610944987e-02 0.0 -4.227780237426e-01 -8.781992574419e-01 5*0.0 7.039949222012e-01 7.117191211561e-01 0.0 4.659849674519e-02 7.937735196448e-01 +5*0.0 -4.433361185554e-01 -7.814171699810e-02 0.0 -4.407628912760e-01 -8.627738227448e-01 5*0.0 7.016474437093e-01 7.112966595944e-01 0.0 4.725256791227e-02 7.906513097431e-01 +5*0.0 -4.693864942458e-01 -9.535111239583e-02 0.0 -4.568871117765e-01 -8.453404592172e-01 5*0.0 6.989785286959e-01 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Surf. Sci., 600:453, 2006. + + Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim, Th. and + Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + + Principal author probably Raphael Gutierrez. This file was + most probably used for all SiC work of the Frauenheim group between 1999 and 2005. + + + + diff --git a/skfiles/Si-F.skf b/skfiles/Si-F.skf new file mode 100644 index 0000000..3d336a6 --- /dev/null +++ b/skfiles/Si-F.skf @@ -0,0 +1,640 @@ +0.02 521 +0.0 0.0 0.205174 -0.503566 0.656893 -0.416591 0.112599 0.0 0.0 3.5 4.0 9*0.0 +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +20*1.0, +5*0.0 -6.177564795922e-01 3.163888905700e-01 0.0 -7.153488286405e-01 -6.193227765351e-01 5*0.0 5.185910654368e-01 4.814779932678e-01 0.0 1.242894420393e-01 5.036382445134e-01 +5*0.0 -6.821954911977e-01 2.703222427979e-01 0.0 -7.540379164344e-01 -6.142918612858e-01 5*0.0 5.211843768755e-01 4.833085962380e-01 0.0 1.279885758038e-01 5.039072544195e-01 +5*0.0 -7.402221324877e-01 2.256609106690e-01 0.0 -7.881891283786e-01 -6.067429580438e-01 5*0.0 5.233672445422e-01 4.850814436467e-01 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(c.koehler@bccms.uni-bremen.de) + 2005 + Si + F + 73422c0e819945724177e5f7e1dae0b6 + $Id: Si-F.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/Si-F.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + F + fb0147c7ea3844997dac5e1242529311 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.03 2.12 4.37 9.00 + 2 + 2 + 9.0 + 2.5 + + + + spline + yes + NRLMOL (PBE, 6-311G equivalent basis) + H3Si-F + + + Good geometries (deviations less then 1%) and relative energetics + for SiF_x compared to ab inito, relative energetics to CF_x from same set is ok. + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Relative energetics between SiF_x and CF_x is critical. + Without proper energetics artifacts are to be expected. + + + + diff --git a/skfiles/Si-H.skf b/skfiles/Si-H.skf new file mode 100644 index 0000000..24e2990 --- /dev/null +++ b/skfiles/Si-H.skf @@ -0,0 +1,637 @@ +0.02 520 +0.0, 0.0441296737681 0.0194178577339 0.0708343300581 0.64186743055 -1.18982368566 -3.38702943272 10.62705748057 -7.49096201096 2.98400526917 2.98400526917 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +8*0.0 -6.539130520874e-02 -9.885903160197e-02 8*0.0 -1.995908758793e-01 6.375830903638e-01 +8*0.0 -5.879578494865e-02 -1.051419100285e-01 8*0.0 -2.096897614655e-01 6.382244949023e-01 +8*0.0 -5.174945134398e-02 -1.117794520833e-01 8*0.0 -2.197707687354e-01 6.388736044726e-01 +8*0.0 -4.431450042310e-02 -1.187162183929e-01 8*0.0 -2.298278397310e-01 6.395260394255e-01 +8*0.0 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Surf. Sci., 600:453, 2006. + + + Obtained from Zoltan Hajnal. Should be regarded as dummy file for saturating bonds. + + + + diff --git a/skfiles/Si-N.skf b/skfiles/Si-N.skf new file mode 100644 index 0000000..1faff5a --- /dev/null +++ b/skfiles/Si-N.skf @@ -0,0 +1,625 @@ +0.02 520 +10*0.0 3.5 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +5*0.0 -4.928621128172e-01 5.419415511661e-02 0.0 -5.606787512000e-01 -8.388178729770e-01 5*0.0 6.074937186602e-01 5.982471008463e-01 0.0 9.121995624405e-02 6.744418657470e-01 +5*0.0 -5.347620792155e-01 2.711419941806e-02 0.0 -5.860859363328e-01 -8.258386035182e-01 5*0.0 6.071160523372e-01 5.986797254153e-01 0.0 9.362457881462e-02 6.724414677403e-01 +5*0.0 -5.732280687398e-01 6.703238976206e-04 0.0 -6.087527261560e-01 -8.105205951702e-01 5*0.0 6.064004169587e-01 5.990482472738e-01 0.0 9.569785463220e-02 6.703114040726e-01 +5*0.0 -6.082399629479e-01 -2.507055891689e-02 0.0 -6.286406009092e-01 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+4.6 5.3 0.009284000000000001 -0.01790337432994681 -0.02631929990521629 0.06135143745319116 0.001298346070928067 -0.0310017073454852 + + + Si-N.skf + Blank + Blank + Si + N + 9c093629cb97d1263cd7c8ad90007e24 + $Id: Si-N.skf 2594 2007-07-09 16:38:16Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/Si-N.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + N + 088d46e9c419db62b501e7ef45707202 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.2 2.9 7.0 + 2 + 2 + 11.0 + 2.2 + + + + spline + yes + Blank + Blank + + + Good performance for Si3N4 crystals (lattice constants + a=7.84 A, c=2.94 A, bulk modulus 220 GPa) and molecules + (HSiNC,HCSiN,HCNSi,HNSiC bond lenths deviations from GGA below 3 %, + angles below 1 %). + + Blank + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + + Obtained from Eva Rauls, probably used in Physica B, 340:182, 2003. + + + + diff --git a/skfiles/Si-O.skf b/skfiles/Si-O.skf new file mode 100644 index 0000000..4846e44 --- /dev/null +++ b/skfiles/Si-O.skf @@ -0,0 +1,665 @@ +0.02 520 +0.0 8*0.0 9.5 9.5 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +5*0.0 -5.483068624804e-01 1.856457600553e-01 0.0 -6.450320679579e-01 -7.358875103636e-01 5*0.0 5.597168896074e-01 5.364001632391e-01 0.0 1.103725402201e-01 5.865391545760e-01 +5*0.0 -6.018231354731e-01 1.493806540268e-01 0.0 -6.768339426939e-01 -7.267563727221e-01 5*0.0 5.608733841479e-01 5.375394336675e-01 0.0 1.135093202205e-01 5.856908303960e-01 +5*0.0 -6.505113999032e-01 1.140902341204e-01 0.0 -7.050545550301e-01 -7.151372935149e-01 5*0.0 5.616606390582e-01 5.386194054142e-01 0.0 1.162648322775e-01 5.847369681888e-01 +5*0.0 -6.943962114974e-01 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0.000136998477 -0.004640449557702144 0.04046595321112999 -0.01019719397143925 +3.9628136 3.9830368 5.96190754e-05 -0.003016258706171306 0.03984729353176035 -0.04994346330790012 +3.9830368 4.00326 1.45042571e-05 -0.001465856439045374 0.03681724359025541 -1.493080621022393 152.9431070777455 -3887.569590479992 + + + Si-O.skf + Christof Koehler (c.koehler@bccms.uni-bremen.de) + 1999 + Si + O + f808c23f2c8d725a4f44951cf9c78e98 + $Id: Si-O.skf 2133 2006-11-10 13:45:58Z niehaus $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/Si-O.skf $ + + + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + trunk/skful/pbc + + + O + 628961896840b65dc025e3b12319892c + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p 3d + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + + 2s 2p + 0.50 1.26 3.17 8.0 + 2 + 2 + 9.0 + 2.3 2.3 + + + + spline + yes + NRLMOL (PBE/ 6-311G equiv. Basis as built-in) + Siloxan (SiH_3-OH) + + + Reprodcues a wide range of SiO_2 polymorphs + (alpha/beta-quartz/christobalite) with resepect to relative energetics and + geometries (bond lengths deviations less then 4%, bond angles less then 2%). Stishovit geometry is ok. + Application to surfaces in at least qualitative agreement to ab initio results for geometries. + + Stishovit is lowest energy SiO2 polymorph, similar to LDA + error. Considerable overbinding. Bulk moduli about 30 % + off. + + + Koehler, C. and Hajnal, Z. and Deak, P. and + Frauenheim, Th. and Suhai, S.. Phys. Rev. B, 64:085333, 2001. + + Koehler, C. and Frauenheim, T.. Surf. Sci., 600:453, 2006. + + Knaup, J., Diploma Thesis, University of Paderborn, + 2004. + + Knaup, J. M and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, W. C.. Phys. Rev. B, 72:115323, 2005. + + Knaup, J. and Deak, P. and Frauenheim, T. and + Gali, A. and Hajnal, Z. and Choyke, J. W.. Phys. Rev. B, 71:235321, 2005. + + Krueger, Th. and Amkreutz, M. and Schiffels, P. + and Schneider, B. and Hennemann, O. D. and Frauenheim, Th.. J. + Phys. Chem. B, 109:5060, 2005. + + + This file includes d-interactions between Si and O while the + correspoding Si-Si and O-O files do not contain tabulated d-interactions. + The Shells-Section above is ambigious in this case. + However, the corresponding Si-Si contains a non-zero onsite energy + for the d-orbitals which was adjusted to give the correct Si-O-Si + angle in alpha-quarz. Only works in conjucntion with that SK-File + and maximum angular momentum on Si=d ! + + + + diff --git a/skfiles/Si-Si.skf b/skfiles/Si-Si.skf new file mode 100644 index 0000000..6083565 --- /dev/null +++ b/skfiles/Si-Si.skf @@ -0,0 +1,690 @@ +0.02 520 +0.55 -0.15031380 -0.39572506 -0.028927 0.247609 0.247609 0.247609 0 2 2 +28.086 0.00 0.0155855 -0.0128669 0.0254527 -0.0146618 0.00263252 2*0.0 4.80 4.80 9*0.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +20*1.0 +5*0.0 -3.218156975624e-02 -8.498968185422e-01 0.0 2.531473272548e-01 -9.352865242612e-01 5*0.0 8.591485823362e-01 9.468202530790e-01 0.0 -1.530141988885e-01 9.358111511847e-01 +5*0.0 8.924360038007e-03 -8.099159660400e-01 0.0 2.809752273862e-01 -9.251443169251e-01 5*0.0 8.486953172381e-01 9.423966663148e-01 0.0 -1.600580453469e-01 9.309407056755e-01 +5*0.0 4.382533318308e-02 -7.718504898232e-01 0.0 3.045637263028e-01 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-0.02474234925246928 +4.24 4.296 0.00246671131 -0.01386356561049208 0.02807055274429888 -0.02348538412539026 +4.296 4.352 0.00177425648 -0.01094061419698227 0.02412500821123331 -0.02187079035748386 +4.352 4.408 0.00123339725 -0.008444373673007346 0.02045071543117602 -0.02001582375043463 +4.408 4.464 0.000821130669 -0.00634220241455972 0.017088057041103 -0.01804167425265636 +4.464 4.52 0.000516387074 -0.004598076097325174 0.01405705576665673 -0.01615546666606938 +4.52 4.576 0.000300140581 -0.003175676481854019 0.01134293736675711 -0.01434854795875725 +4.576 4.632 0.000155354315 -0.00204025863597321 0.008932381309685893 -0.01351921677224822 +4.632 4.688 6.67375884e-05 -0.001167020720681701 0.006661152891948191 -0.01128441663045655 +4.688 4.744 2.02920794e-05 -0.000527135388442838 0.004765370898031488 -0.01761005331762376 +4.744 4.8 2.62409366e-06 -0.0001590892294755154 0.001806881940670694 0.05816041366358013 -1.516236786023504 9.652696752953078 + + + Si-Si.skf + Sieck/ Hajnal + 1999 + Si + 88fdb7b3f36d473cfbeea08a3b33c98d + $Id: Si-Si.skf 2622 2007-07-27 14:04:01Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/pbc-0-3/Si-Si.skf $ + + + Si + O + f808c23f2c8d725a4f44951cf9c78e98 + trunk/skful/pbc + + + O + Si + 76fc100e7f2a2e5d95a0c4433a27489d + trunk/skful/pbc + + + Si + N + 9c093629cb97d1263cd7c8ad90007e24 + trunk/skful/pbc + + + N + Si + cb332dd097a30427437496e2082d9841 + trunk/skful/pbc + + + Si + C + 4bbf4a8ee38833b5593ffe4ecc1c6653 + trunk/skful/pbc + + + C + Si + 27f720fac171c21e89df6735fad51c02 + trunk/skful/pbc + + + Si + H + e09fce103698428c36a7efa514c54e58 + trunk/skful/pbc + + + H + Si + e09fce103698428c36a7efa514c54e58 + trunk/skful/pbc + + + Si + F + 73422c0e819945724177e5f7e1dae0b6 + trunk/skful/pbc + + + F + Si + 8c5ee984ca5b9d9f1f620682ecd26fd7 + trunk/skful/pbc + + + + + twocnt + pbe + dense + + 3s 3p + 0.40 0.90 2.20 5.6 14.0 + 2 + 2 + 6.7 + 3.3 + + atom + + + spline + yes + Blank + Blank + + + OK for bulk silicon and clusters. + + Gap is wrong (direct) due to minimal basis. + + A. Sieck, PhD. Thesis, University of Paderborn, 2000. + http://ubdata.uni-paderborn.de/ediss/06/2000/sieck/ + + + This is actually the Si-Si Slater Koster-File of Alexander + Sieck used for the publications cited in his thesis and work + therein, _with_ an additional non-zero value for the d-onsite + energy. This value was adjusted to give the correct Si-O-Si angle in + alpha-quarz. Since no d-orbitals are tabluated it will reproduce all + results of Alexander Sieck and is compatible with all SK-Files in + the compatibility section regardless of maximum angular moment p or + d on Si, except for Si-O, see Si-O documentation for this. If Si-O + is within interaction range in the system maximal angular momentum + has to be set to d ! + + + +