From 0492799b65d50e51d1bf563164e234279b0e5b6a Mon Sep 17 00:00:00 2001 From: Junke Jiang Date: Mon, 27 Apr 2026 19:37:37 +0100 Subject: [PATCH] Add Br-containing SKF parameters for lead bromide perovskites --- CHANGELOG.md | 4 + README | 32 +- RELEASE.md | 2 +- extras/skdef.hsd | 142 +++++ extras/spinw.txt | 18 +- extras/wfc.hsd | 119 ++++ skfiles/Br-Br.skf | 1137 ++++++++++++++++++++++++++++++++++++++ skfiles/Br-C.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/Br-Cs.skf | 1345 +++++++++++++++++++++++++++++++++++++++++++++ skfiles/Br-F.skf | 995 +++++++++++++++++++++++++++++++++ skfiles/Br-H.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/Br-I.skf | 1094 ++++++++++++++++++++++++++++++++++++ skfiles/Br-N.skf | 995 +++++++++++++++++++++++++++++++++ skfiles/Br-Pb.skf | 1194 ++++++++++++++++++++++++++++++++++++++++ skfiles/Br-S.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/C-Br.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/C-F.skf | 577 +++++++++++++++++++ skfiles/C-S.skf | 576 +++++++++++++++++++ skfiles/Cs-Br.skf | 1345 +++++++++++++++++++++++++++++++++++++++++++++ skfiles/Cs-F.skf | 945 +++++++++++++++++++++++++++++++ skfiles/Cs-S.skf | 1046 +++++++++++++++++++++++++++++++++++ skfiles/F-Br.skf | 995 +++++++++++++++++++++++++++++++++ skfiles/F-C.skf | 577 +++++++++++++++++++ skfiles/F-Cs.skf | 945 +++++++++++++++++++++++++++++++ skfiles/F-F.skf | 568 +++++++++++++++++++ skfiles/F-H.skf | 577 +++++++++++++++++++ skfiles/F-I.skf | 795 +++++++++++++++++++++++++++ skfiles/F-N.skf | 577 +++++++++++++++++++ skfiles/F-Pb.skf | 795 +++++++++++++++++++++++++++ skfiles/F-S.skf | 577 +++++++++++++++++++ skfiles/H-Br.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/H-F.skf | 577 +++++++++++++++++++ skfiles/H-S.skf | 576 +++++++++++++++++++ skfiles/I-Br.skf | 1094 ++++++++++++++++++++++++++++++++++++ skfiles/I-F.skf | 795 +++++++++++++++++++++++++++ skfiles/I-S.skf | 845 ++++++++++++++++++++++++++++ skfiles/N-Br.skf | 995 +++++++++++++++++++++++++++++++++ skfiles/N-F.skf | 577 +++++++++++++++++++ skfiles/N-S.skf | 576 +++++++++++++++++++ skfiles/Pb-Br.skf | 1194 ++++++++++++++++++++++++++++++++++++++++ skfiles/Pb-F.skf | 795 +++++++++++++++++++++++++++ skfiles/Pb-S.skf | 895 ++++++++++++++++++++++++++++++ skfiles/S-Br.skf | 1045 +++++++++++++++++++++++++++++++++++ skfiles/S-C.skf | 576 +++++++++++++++++++ skfiles/S-Cs.skf | 1046 +++++++++++++++++++++++++++++++++++ skfiles/S-F.skf | 577 +++++++++++++++++++ skfiles/S-H.skf | 576 +++++++++++++++++++ skfiles/S-I.skf | 845 ++++++++++++++++++++++++++++ skfiles/S-N.skf | 576 +++++++++++++++++++ skfiles/S-Pb.skf | 895 ++++++++++++++++++++++++++++++ skfiles/S-S.skf | 568 +++++++++++++++++++ 51 files changed, 38814 insertions(+), 6 deletions(-) create mode 100644 skfiles/Br-Br.skf create mode 100644 skfiles/Br-C.skf create mode 100644 skfiles/Br-Cs.skf create mode 100644 skfiles/Br-F.skf create mode 100644 skfiles/Br-H.skf create mode 100644 skfiles/Br-I.skf create mode 100644 skfiles/Br-N.skf create mode 100644 skfiles/Br-Pb.skf create mode 100644 skfiles/Br-S.skf create mode 100644 skfiles/C-Br.skf create mode 100644 skfiles/C-F.skf create mode 100644 skfiles/C-S.skf create mode 100644 skfiles/Cs-Br.skf create mode 100644 skfiles/Cs-F.skf create mode 100644 skfiles/Cs-S.skf create mode 100644 skfiles/F-Br.skf create mode 100644 skfiles/F-C.skf create mode 100644 skfiles/F-Cs.skf create mode 100644 skfiles/F-F.skf create mode 100644 skfiles/F-H.skf create mode 100644 skfiles/F-I.skf create mode 100644 skfiles/F-N.skf create mode 100644 skfiles/F-Pb.skf create mode 100644 skfiles/F-S.skf create mode 100644 skfiles/H-Br.skf create mode 100644 skfiles/H-F.skf create mode 100644 skfiles/H-S.skf create mode 100644 skfiles/I-Br.skf create mode 100644 skfiles/I-F.skf create mode 100644 skfiles/I-S.skf create mode 100644 skfiles/N-Br.skf create mode 100644 skfiles/N-F.skf create mode 100644 skfiles/N-S.skf create mode 100644 skfiles/Pb-Br.skf create mode 100644 skfiles/Pb-F.skf create mode 100644 skfiles/Pb-S.skf create mode 100644 skfiles/S-Br.skf create mode 100644 skfiles/S-C.skf create mode 100644 skfiles/S-Cs.skf create mode 100644 skfiles/S-F.skf create mode 100644 skfiles/S-H.skf create mode 100644 skfiles/S-I.skf create mode 100644 skfiles/S-N.skf create mode 100644 skfiles/S-Pb.skf create mode 100644 skfiles/S-S.skf diff --git a/CHANGELOG.md b/CHANGELOG.md index 96895cb..803e7f2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,9 @@ # Changelog +## perov-1-1 + +Added Br-containing SKF parameters for lead bromide perovskites. The public set includes H, C, N, F, S, Cs, Br, I, and Pb. + ## perov-1-0 First public release under CC-BY-SA license diff --git a/README b/README index a6adde1..a4d2e40 100644 --- a/README +++ b/README @@ -8,6 +8,9 @@ Parametrization for metal halide perovskites (c) 2024, Junke Jiang, INSA Rennes [extension with I, Cs, Pb, recalculating all tables for consistency] +(c) 2026, Junke Jiang, INSA Rennes +[extension with Br; F retained from pbc-0-3 and S from mio-1-1] + All rights reserved This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 @@ -30,6 +33,9 @@ halide perovskites. The parameters of H, C, and N may slightly deviate from mio- We refer to the detailed documentation in the Slater-Koster files for further information. The compression radii of Cs have been taken from Ref.[JCTC13], the power of the confinement potential, however, is slightly different. +The public set contains H, C, N, F, S, Cs, Br, I, and Pb. +For perov-1-1, H, C, N, Cs, Pb, and I parameters are retained from +perov-1-0, S parameters from mio-1-1, and F parameters from pbc-0-3. Note: This set assumes that you use shell-resolved SCC in DFTB. In case you use the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`. @@ -40,6 +46,9 @@ Maximal angular momenta H: s C: p N: p +F: p +S: d +Br: p I: p Cs: s Pb: p @@ -60,8 +69,18 @@ C: N: -0.03318 -0.02755 -0.02755 -0.02545 +F: + -0.03698 -0.03124 + -0.03124 -0.02990 +S: + -0.02137 -0.01699 -0.01699 + -0.01699 -0.01549 -0.01549 + -0.01699 -0.01549 -0.01549 Cs: -0.00949 +Br: + -0.01839 -0.01435 + -0.01435 -0.01376 I: -0.01445 -0.01132 -0.01132 -0.01145 @@ -79,11 +98,14 @@ NOTABENE: NO REPULSIVE potential is provided; there is a dummy spline only. Relevant publications ===================== +[JCP26] J. Jiang et al., J. Chem. Phys. (2026), in peer review. [PRMat25] J. Jiang et al., Phys. Rev. Materials 9, 023803 (2025). [JCTC13] M. Wahiduzzaman et al., J. Chem. Theory Comput. 9, 9, 4006 (2013). +[SurfSci06] C. Koehler et al., Surf. Sci., 600, 453, (2006). + [PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). @@ -91,7 +113,9 @@ Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). Required references =================== -H,C,N - H,C,N: [PRMat25,PRB98] -H,C,N,I,Cs,Pb - I: [PRMat25] -H,C,N,I,Cs,Pb - Cs: [PRMat25,JCTC13] -H,C,N,I,Cs,Pb - Pb: [PRMat25] +H,C,N,S - H,C,N,S: [PRMat25,JCP26,PRB98] +H,C,N,F,S,Cs,Br,I,Pb - F: [SurfSci06] +H,C,N,F,S,Cs,Br,I,Pb - Br: [JCP26] +H,C,N,F,S,Cs,Br,I,Pb - I: [PRMat25] +H,C,N,F,S,Cs,Br,I,Pb - Cs: [PRMat25,JCTC13] +H,C,N,F,S,Cs,Br,I,Pb - Pb: [PRMat25] diff --git a/RELEASE.md b/RELEASE.md index 5d1da4c..eabd269 100644 --- a/RELEASE.md +++ b/RELEASE.md @@ -1,4 +1,4 @@ -# Parameter set perov-1-0 +# Parameter set perov-1-1 Density Functional Tight Binding (DFTB) parameter set describing the electronic structure of certain perovskite systems. diff --git a/extras/skdef.hsd b/extras/skdef.hsd index 0b5f1bd..17df6a9 100644 --- a/extras/skdef.hsd +++ b/extras/skdef.hsd @@ -99,6 +99,52 @@ AtomParameters { } } + F { + AtomConfig { + AtomicNumber = 9 + Mass = 19.00 + Occupations { + 1S = 1.0 1.0 + 2S = 1.0 1.0 + 2P = 3.0 2.0 + } + ValenceShells = 2s 2p + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 2.5 } + P = PowerCompression { Power = 2; Radius = 2.5 } + } + } + } + + S { + AtomConfig { + AtomicNumber = 16 + Mass = 32.065 + Occupations { + $OCCUPATIONS_Ne + 3S = 1.0 1.0 + 3P = 2.0 2.0 + 3D = 0.0 0.0 + } + ValenceShells = 3s 3p 3d + Relativistics = None + } + DftbAtom { + ShellResolved = No + DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 3.8 } + P = PowerCompression { Power = 2; Radius = 3.8 } + D = PowerCompression { Power = 2; Radius = 4.4 } + } + } + } + Cs { AtomConfig { AtomicNumber = 55 @@ -121,6 +167,30 @@ AtomParameters { } } + Br { + AtomConfig { + AtomicNumber = 35 + Mass = 79.90 + Occupations { + $OCCUPATIONS_Ar + 4S = 1.0 1.0 + 4P = 3.0 2.0 + 3D = 5.0 5.0 + } + ValenceShells = 4s 4p + Relativistics = Zora + } + DftbAtom { + ShellResolved = Yes + DensityCompression = PowerCompression{ Power = 2; Radius = 7.1272 } + WaveCompressions = SingleAtomCompressions { + S = PowerCompression { Power = 2; Radius = 7.5510 } + P = PowerCompression { Power = 2; Radius = 7.5510 } + D = PowerCompression { Power = 2; Radius = 7.5510 } + } + } + } + I { AtomConfig { AtomicNumber = 53 @@ -221,6 +291,36 @@ OnecenterParameters { } } + F { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.03 2.17 4.37 9.0 + P = 0.5 1.03 2.17 4.37 9.0 + } + MaxPowers { + S = 3 + P = 3 + } + } + } + + S { + $StandardDeltaFilling + Calculator = SlaterAtom { + Exponents { + S = 0.5 1.19 2.83 6.73 16.0 + P = 0.5 1.19 2.83 6.73 16.0 + D = 0.5 1.19 2.83 6.73 16.0 + } + MaxPowers { + S = 3 + P = 3 + D = 3 + } + } + } + Cs { $StandardDeltaFilling Calculator = SlaterAtom { @@ -239,6 +339,24 @@ OnecenterParameters { } } + Br { + $StandardDeltaFilling + Calculator = SlaterAtom { + MaxSCFIterations = 300 + SCFTolerance = 1e-08 + Exponents { + S = 0.50 1.45 4.18 12.10 35.0 + P = 0.50 1.45 4.18 12.10 35.0 + D = 0.50 1.45 4.18 12.10 35.0 + } + MaxPowers { + S = 2 + P = 2 + D = 2 + } + } + } + I { $StandardDeltaFilling Calculator = SlaterAtom { @@ -307,23 +425,47 @@ TwoCenterParameters { H-H { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } H-C { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } H-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + H-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + H-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + H-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } H-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } H-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } H-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } C-C { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } C-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + C-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + C-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + C-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } C-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } C-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } C-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } N-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + N-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + N-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + N-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } N-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } N-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } N-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + F-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + F-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + F-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + F-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + F-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + F-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + S-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 } + S-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + S-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + S-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + S-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } I-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + I-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } I-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } I-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } Pb-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + Pb-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } Pb-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + Cs-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } Cs-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } + Br-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 } } diff --git a/extras/spinw.txt b/extras/spinw.txt index 877d5c2..3bc2aef 100644 --- a/extras/spinw.txt +++ b/extras/spinw.txt @@ -18,9 +18,26 @@ N: -0.02755 -0.02545 +F: + -0.03698 -0.03124 + + -0.03124 -0.02990 + +S: + -0.02137 -0.01699 -0.01699 + + -0.01699 -0.01549 -0.01549 + + -0.01699 -0.01549 -0.01549 + Cs: -0.00949 +Br: + -0.01839 -0.01435 + + -0.01435 -0.01376 + I: -0.01445 -0.01132 @@ -30,4 +47,3 @@ Pb: -0.01335 -0.00932 -0.00932 -0.01097 - diff --git a/extras/wfc.hsd b/extras/wfc.hsd index d5d073e..b9f5f1b 100644 --- a/extras/wfc.hsd +++ b/extras/wfc.hsd @@ -178,3 +178,122 @@ N { } } } +F { + AtomicNumber = 9 + Orbital { + AngularMomentum = 0 + Occupation = 2.0 + Cutoff = 5.00 + Exponents { + 5.000000000000E-01 1.030000000000E+00 2.170000000000E+00 + 4.370000000000E+00 9.000000000000E+00 + } + Coefficients { + 2.606949019079E-01 -2.945563171695E-02 8.441076313486E-04 + -6.843691259556E+00 2.091340083454E+00 -2.412532368958E-01 + 3.770890145321E+01 -1.107886237362E+01 6.959042365407E+00 + -5.561060101630E+01 1.759951832244E+01 -6.069294627755E+01 + 1.200604377365E+01 4.436439409369E+01 3.349295348864E+01 + } + } + Orbital { + AngularMomentum = 1 + Occupation = 5.0 + Cutoff = 5.00 + Exponents { + 5.000000000000E-01 1.030000000000E+00 2.170000000000E+00 + 4.370000000000E+00 9.000000000000E+00 + } + Coefficients { + -6.295013429305E-03 6.221938084266E-04 -1.547204844841E-05 + 7.539793974851E-01 -1.930406849147E-01 1.506269008532E-02 + -1.466774066742E+01 1.420107990758E+01 -3.576556199896E+00 + 5.680970400433E+01 -1.779133015779E+01 5.213510388684E+01 + -2.056819104459E+01 -6.019550898291E+01 -9.750818372619E+01 + } + } +} +S { + AtomicNumber = 16 + Orbital { + AngularMomentum = 0 + Occupation = 2.0 + Cutoff = 5.00 + Exponents { + 5.000000000000E-01 1.190000000000E+00 2.830000000000E+00 + 6.730000000000E+00 1.600000000000E+01 + } + Coefficients { + -1.250712178842E-01 1.569957582087E-02 -4.922849014102E-04 + 1.514081886180E+01 -5.187073200726E+00 5.339975951941E-01 + -3.752310866774E+01 7.651280343224E+00 -1.377408338366E+01 + 3.595321143113E+01 -3.087981888840E+01 1.138077753955E+02 + -2.138787605339E+00 -3.344745199798E+01 -7.385784354583E+01 + } + } + Orbital { + AngularMomentum = 1 + Occupation = 4.0 + Cutoff = 5.00 + Exponents { + 5.000000000000E-01 1.190000000000E+00 2.830000000000E+00 + 6.730000000000E+00 1.600000000000E+01 + } + Coefficients { + -4.322267701202E-02 5.274667452605E-03 -1.600344826951E-04 + 6.072629998937E+00 -2.068514393149E+00 2.083757642659E-01 + -1.361350244208E+01 7.457130961088E+00 -5.016773243239E+00 + -2.689739556737E+01 1.581483680920E+01 5.510165368907E+00 + -5.962965306854E+00 -7.718951461482E+00 5.283271693731E+01 + } + } + Orbital { + AngularMomentum = 2 + Occupation = 0.0 + Cutoff = 5.00 + Exponents { + 5.000000000000E-01 1.190000000000E+00 2.830000000000E+00 + 6.730000000000E+00 1.600000000000E+01 + } + Coefficients { + -6.612673124719E-03 7.323751326704E-04 -2.008756219599E-05 + 2.903129875761E+00 -8.479142676454E-01 6.879448807698E-02 + -1.052898273033E+01 1.197300258398E+01 -6.954427647932E+00 + 2.894492551138E+01 -1.492260829334E+01 1.033306205478E+02 + -1.266695159575E+01 -5.060188641881E+01 -2.670484151218E+02 + } + } +} +Br { + AtomicNumber = 35 + Orbital { + AngularMomentum = 0 + Occupation = 2.0 + Cutoff = 10.69 + Exponents { + 5.000000000000E-01 1.450000000000E+00 4.180000000000E+00 + 1.210000000000E+01 3.500000000000E+01 + } + Coefficients { + -1.296612604699E-01 1.513172488035E-02 4.670219528738E+00 + 1.246288590601E+00 -1.269596924771E+01 -3.159467485901E+01 + 4.109509802766E+00 2.706996960814E+02 -1.437059261860E+01 + -5.043395620734E+01 + } + } + Orbital { + AngularMomentum = 1 + Occupation = 5.0 + Cutoff = 10.69 + Exponents { + 5.000000000000E-01 1.450000000000E+00 4.180000000000E+00 + 1.210000000000E+01 3.500000000000E+01 + } + Coefficients { + -9.220986554061E-03 8.383748541834E-04 2.966286820398E+00 + 2.248676499672E-01 -2.554127756020E+01 6.215651884902E+00 + 1.336657688762E+02 -2.019598926382E+02 3.646636346605E+01 + 1.892622301835E+02 + } + } +} diff --git a/skfiles/Br-Br.skf b/skfiles/Br-Br.skf new file mode 100644 index 0000000..7cd67f1 --- /dev/null +++ b/skfiles/Br-Br.skf @@ -0,0 +1,1137 @@ +0.020000 1069 + 0.000000000000E+00 -2.898613638356E-01 -7.395569331584E-01 0.000000000000E+00 0.000000000000E+00 3.279118362193E-01 3.799612818189E-01 0.000000000000E+00 5.000000000000E+00 2.000000000000E+00 + 7.990000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-C.skf b/skfiles/Br-C.skf new file mode 100644 index 0000000..0ba29a7 --- /dev/null +++ b/skfiles/Br-C.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-Cs.skf b/skfiles/Br-Cs.skf new file mode 100644 index 0000000..e58f7f1 --- /dev/null +++ b/skfiles/Br-Cs.skf @@ -0,0 +1,1345 @@ +0.020000 1269 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + Br-Cs.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + Br + Cs + 29741ce21aaca4a515bfc981fdf61c29 + + + + + + skprogs + PBE96 + dense + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + + 6s + 1.0 2.0 6.0 24.0 55.0 185.0 + 3 + 14.0 + 10.6 + 10.6 10.6 10.6 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-F.skf b/skfiles/Br-F.skf new file mode 100644 index 0000000..62b6cde --- /dev/null +++ b/skfiles/Br-F.skf @@ -0,0 +1,995 @@ +0.020000 919 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Br + F + 18058fdb6781434ce08d753509f98646 + + + + + + skprogs + PBE96 + dense + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-H.skf b/skfiles/Br-H.skf new file mode 100644 index 0000000..b895d77 --- /dev/null +++ b/skfiles/Br-H.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-I.skf b/skfiles/Br-I.skf new file mode 100644 index 0000000..87b4142 --- /dev/null +++ b/skfiles/Br-I.skf @@ -0,0 +1,1094 @@ +0.020000 1019 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + Br-I.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + Br + I + d8dae7f06b09cd877e477352ec5cca37 + + + + + + skprogs + PBE96 + dense + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + + 5s 5p + 1.0 2.0 6.0 24.0 53.0 175.0 + 3 + 2.0 + 6.86828546 + 5.94603558 5.94603558 5.94603558 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-N.skf b/skfiles/Br-N.skf new file mode 100644 index 0000000..e8c2db0 --- /dev/null +++ b/skfiles/Br-N.skf @@ -0,0 +1,995 @@ +0.020000 919 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + + 2s 2p + 0.5 1.2 2.9 7.0 + 3 + 2.0 + 11.0 + 2.2 2.2 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-Pb.skf b/skfiles/Br-Pb.skf new file mode 100644 index 0000000..4416148 --- /dev/null +++ b/skfiles/Br-Pb.skf @@ -0,0 +1,1194 @@ +0.020000 1119 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Br-S.skf b/skfiles/Br-S.skf new file mode 100644 index 0000000..0e2e63a --- /dev/null +++ b/skfiles/Br-S.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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7.5510 7.5510 7.5510 + + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/C-Br.skf b/skfiles/C-Br.skf new file mode 100644 index 0000000..85036fd --- /dev/null +++ b/skfiles/C-Br.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/C-F.skf b/skfiles/C-F.skf new file mode 100644 index 0000000..1deb366 --- /dev/null +++ b/skfiles/C-F.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/C-S.skf b/skfiles/C-S.skf new file mode 100644 index 0000000..7b2af85 --- /dev/null +++ b/skfiles/C-S.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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skprogs + PBE96 + dense + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 7.0 + 2.7 2.7 + + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Cs-Br.skf b/skfiles/Cs-Br.skf new file mode 100644 index 0000000..fadcde3 --- /dev/null +++ b/skfiles/Cs-Br.skf @@ -0,0 +1,1345 @@ +0.020000 1269 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-3877959552.095367 + +This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + Cs-Br.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + Cs + Br + b57ede650396eb7b07ad9ee87650f033 + + + + + + skprogs + PBE96 + dense + + 6s + 1.0 2.0 6.0 24.0 55.0 185.0 + 3 + 14.0 + 10.6 + 10.6 10.6 10.6 + + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Cs-F.skf b/skfiles/Cs-F.skf new file mode 100644 index 0000000..7d31672 --- /dev/null +++ b/skfiles/Cs-F.skf @@ -0,0 +1,945 @@ +0.020000 869 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Cs-S.skf b/skfiles/Cs-S.skf new file mode 100644 index 0000000..4292875 --- /dev/null +++ b/skfiles/Cs-S.skf @@ -0,0 +1,1046 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-Br.skf b/skfiles/F-Br.skf new file mode 100644 index 0000000..be0cf7b --- /dev/null +++ b/skfiles/F-Br.skf @@ -0,0 +1,995 @@ +0.020000 919 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + F-Br.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + F + Br + 8912fc5029b1abaa1b45c54e26e15543 + + + + + + skprogs + PBE96 + dense + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-C.skf b/skfiles/F-C.skf new file mode 100644 index 0000000..27891a5 --- /dev/null +++ b/skfiles/F-C.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-Cs.skf b/skfiles/F-Cs.skf new file mode 100644 index 0000000..4d24599 --- /dev/null +++ b/skfiles/F-Cs.skf @@ -0,0 +1,945 @@ +0.020000 869 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-F.skf b/skfiles/F-F.skf new file mode 100644 index 0000000..bd2c1b9 --- /dev/null +++ b/skfiles/F-F.skf @@ -0,0 +1,568 @@ +0.020000 500 + 0.000000000000E+00 -4.087050959430E-01 -1.095846482533E+00 -1.495657826702E-02 0.000000000000E+00 5.586395751485E-01 5.586395751485E-01 0.000000000000E+00 5.000000000000E+00 2.000000000000E+00 + 1.900000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 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+ J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-H.skf b/skfiles/F-H.skf new file mode 100644 index 0000000..a8e1dec --- /dev/null +++ b/skfiles/F-H.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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0.00434492 -0.9663840979460291 -114.7856421811885 10348.58893883691 +0.0513259 0.0553585 0.00326664 -1.165980214261954 -83.5411824570522 -5782.515169399558 27636944.82683195 -3877959552.095367 + +This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + F-H.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + F + H + 8eb1999070f78af098fe3181eb852be4 + + + + + + skprogs + PBE96 + dense + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-I.skf b/skfiles/F-I.skf new file mode 100644 index 0000000..2214548 --- /dev/null +++ b/skfiles/F-I.skf @@ -0,0 +1,795 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-N.skf b/skfiles/F-N.skf new file mode 100644 index 0000000..9649012 --- /dev/null +++ b/skfiles/F-N.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-Pb.skf b/skfiles/F-Pb.skf new file mode 100644 index 0000000..2fa77a5 --- /dev/null +++ b/skfiles/F-Pb.skf @@ -0,0 +1,795 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/F-S.skf b/skfiles/F-S.skf new file mode 100644 index 0000000..83cbc3a --- /dev/null +++ b/skfiles/F-S.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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skprogs + PBE96 + dense + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/H-Br.skf b/skfiles/H-Br.skf new file mode 100644 index 0000000..b3957f1 --- /dev/null +++ b/skfiles/H-Br.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/H-F.skf b/skfiles/H-F.skf new file mode 100644 index 0000000..7a084e3 --- /dev/null +++ b/skfiles/H-F.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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0.00434492 -0.9663840979460291 -114.7856421811885 10348.58893883691 +0.0513259 0.0553585 0.00326664 -1.165980214261954 -83.5411824570522 -5782.515169399558 27636944.82683195 -3877959552.095367 + +This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + H-F.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + H + F + 632e81ad6e0a10d1401b2c6ab211c45c + + + + + + skprogs + PBE96 + dense + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/H-S.skf b/skfiles/H-S.skf new file mode 100644 index 0000000..e90a4d7 --- /dev/null +++ b/skfiles/H-S.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/I-Br.skf b/skfiles/I-Br.skf new file mode 100644 index 0000000..4f27fbe --- /dev/null +++ b/skfiles/I-Br.skf @@ -0,0 +1,1094 @@ +0.020000 1019 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + I-Br.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + I + Br + 06c23c4d4bced910f47bf568eb0fcd90 + + + + + + skprogs + PBE96 + dense + + 5s 5p + 1.0 2.0 6.0 24.0 53.0 175.0 + 3 + 2.0 + 6.86828546 + 5.94603558 5.94603558 5.94603558 + + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/I-F.skf b/skfiles/I-F.skf new file mode 100644 index 0000000..81e7392 --- /dev/null +++ b/skfiles/I-F.skf @@ -0,0 +1,795 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/I-S.skf b/skfiles/I-S.skf new file mode 100644 index 0000000..e8b09c3 --- /dev/null +++ b/skfiles/I-S.skf @@ -0,0 +1,845 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/N-Br.skf b/skfiles/N-Br.skf new file mode 100644 index 0000000..8a7af0c --- /dev/null +++ b/skfiles/N-Br.skf @@ -0,0 +1,995 @@ +0.020000 919 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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N + Br + ac8bf8be0feebd9e4a48da1d73efdd94 + + + + + + skprogs + PBE96 + dense + + 2s 2p + 0.5 1.2 2.9 7.0 + 3 + 2.0 + 11.0 + 2.2 2.2 + + + 4s 4p + 0.50 1.45 4.18 12.10 35.0 + 2 + 2.0 + 7.1272 + 7.5510 7.5510 7.5510 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/N-F.skf b/skfiles/N-F.skf new file mode 100644 index 0000000..f275c02 --- /dev/null +++ b/skfiles/N-F.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/N-S.skf b/skfiles/N-S.skf new file mode 100644 index 0000000..1d3808c --- /dev/null +++ b/skfiles/N-S.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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skprogs + PBE96 + dense + + 2s 2p + 0.5 1.2 2.9 7.0 + 3 + 2.0 + 11.0 + 2.2 2.2 + + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Pb-Br.skf b/skfiles/Pb-Br.skf new file mode 100644 index 0000000..a65b915 --- /dev/null +++ b/skfiles/Pb-Br.skf @@ -0,0 +1,1194 @@ +0.020000 1119 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Pb-F.skf b/skfiles/Pb-F.skf new file mode 100644 index 0000000..eb21534 --- /dev/null +++ b/skfiles/Pb-F.skf @@ -0,0 +1,795 @@ +0.020000 719 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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0.0102476 -3.890262342340788 960.6480559297889 -100763.5210502349 +0.0493131 0.0503195 0.00534702 -1.169934109375229 317.0412179256228 -143026.9144497911 +0.0503195 0.0513259 0.00434492 -0.9663840979460291 -114.7856421811885 10348.58893883691 +0.0513259 0.0553585 0.00326664 -1.165980214261954 -83.5411824570522 -5782.515169399558 27636944.82683195 -3877959552.095367 + +This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + Pb-F.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + Pb + F + a4c15c1c95744a413153c2c9ae3fff53 + + + + + + skprogs + PBE96 + dense + + 6s 6p + 1.00 2.58 7.89 25.50 78.00 233.50 + 4 + 4.0 + 11.84053587 + 11.0 11.0 11.0 11.0 + + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/Pb-S.skf b/skfiles/Pb-S.skf new file mode 100644 index 0000000..c16c7ab --- /dev/null +++ b/skfiles/Pb-S.skf @@ -0,0 +1,895 @@ +0.020000 819 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + Pb + S + 1f9b10771dc13e419c919f35be7eda4b + + + + + + skprogs + PBE96 + dense + + 6s 6p + 1.00 2.58 7.89 25.50 78.00 233.50 + 4 + 4.0 + 11.84053587 + 11.0 11.0 11.0 11.0 + + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-Br.skf b/skfiles/S-Br.skf new file mode 100644 index 0000000..59a723f --- /dev/null +++ b/skfiles/S-Br.skf @@ -0,0 +1,1045 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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7.5510 7.5510 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-C.skf b/skfiles/S-C.skf new file mode 100644 index 0000000..a5f45d3 --- /dev/null +++ b/skfiles/S-C.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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3.8 4.4 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 7.0 + 2.7 2.7 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-Cs.skf b/skfiles/S-Cs.skf new file mode 100644 index 0000000..bcece2e --- /dev/null +++ b/skfiles/S-Cs.skf @@ -0,0 +1,1046 @@ +0.020000 969 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-F.skf b/skfiles/S-F.skf new file mode 100644 index 0000000..f1be0a8 --- /dev/null +++ b/skfiles/S-F.skf @@ -0,0 +1,577 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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+ 2.0 + 9.0 + 3.8 3.8 4.4 + + + 2s 2p + 0.5 1.03 2.17 4.37 9.0 + 3 + 2.0 + 9.0 + 2.5 2.5 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + J. Chem. Theory Comput. 2013, 9, 9, 4006-4017. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-H.skf b/skfiles/S-H.skf new file mode 100644 index 0000000..c23b355 --- /dev/null +++ b/skfiles/S-H.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-I.skf b/skfiles/S-I.skf new file mode 100644 index 0000000..ec667dc --- /dev/null +++ b/skfiles/S-I.skf @@ -0,0 +1,845 @@ +0.020000 769 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-3877959552.095367 + +This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! + + + + S-I.skf + Junke Jiang (junke.jiang@insa-rennes.fr) + 2024 + S + I + 99adfcabf1ec351843e0fc7af4da4c03 + + + + + + skprogs + PBE96 + dense + + 3s 3p 3d + 0.5 1.19 2.83 6.73 16.0 + 3 + 2.0 + 9.0 + 3.8 3.8 4.4 + + + 5s 5p + 1.0 2.0 6.0 24.0 53.0 175.0 + 3 + 2.0 + 6.86828546 + 5.94603558 5.94603558 5.94603558 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-N.skf b/skfiles/S-N.skf new file mode 100644 index 0000000..17340e9 --- /dev/null +++ b/skfiles/S-N.skf @@ -0,0 +1,576 @@ +0.020000 500 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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7.0 + 3 + 2.0 + 11.0 + 2.2 2.2 + + ang + + + spline + yes + + + + + + J. Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-Pb.skf b/skfiles/S-Pb.skf new file mode 100644 index 0000000..01524b9 --- /dev/null +++ b/skfiles/S-Pb.skf @@ -0,0 +1,895 @@ +0.020000 819 + 0.000000000000E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + + diff --git a/skfiles/S-S.skf b/skfiles/S-S.skf new file mode 100644 index 0000000..d69da13 --- /dev/null +++ b/skfiles/S-S.skf @@ -0,0 +1,568 @@ +0.020000 500 + 2.143636400732E-02 -2.580265268385E-01 -6.300087214385E-01 0.000000000000E+00 3.287749152273E-01 3.287749152273E-01 3.287749152273E-01 0.000000000000E+00 4.000000000000E+00 2.000000000000E+00 + 3.206500000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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Jiang et al., Phys. Rev. Materials 9 023803 (2025). + M. Elstner et al., Phys. Rev. B 58 (1998) 7260. + + + TARGET SYSTEMS: 2D/3D metal halide perovskites + NO REPULSIVE: unsuitable for structural relaxation. + FIT SYSTEM: orthorhombic gamma-CsPbBr3 (space group: Pnma) for Br parametrization + FIT REFERENCES: experimental band gaps, effective masses, spin-orbit splitting, valence-band separation, and G0W0@PBE direction-resolved effective masses + TARGET APPLICATION: electronic structure, bandstructure, band gaps, effective masses, band alignments + + +