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Removed redundant element list from pair_coeff snap syntax

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This commit is contained in:
Aidan Thompson
2018-12-03 20:28:01 -07:00
parent 67041a5446
commit fa7e02ea71
19 changed files with 54 additions and 306 deletions
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examples/snap/Mo_Chen_PRM2017.snap
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
# Definition of SNAP potential.
pair_style snap
pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo

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examples/snap/Mo_Chen_PRM2017.snap Symbolic link
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../../potentials/Mo_Chen_PRM2017.snap

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examples/snap/Mo_Chen_PRM2017.snapcoeff
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
1 31
Mo 0.5 1
-17.2757958404
0.00431015861472
0.0657685117891
0.477733335702
0.0152688837211
0.77559888196
0.284846429566
0.148804982644
0.0573702179736
0.19281989434
0.323441703578
0.101324335724
0.0139639846514
-0.0324444749083
0.0349797952779
0.0613023441282
0.0881078513046
0.118716074611
0.0069662975532
-0.0174658914685
-0.0178902177779
0.0195993756659
0.0719238160707
0.0344832661036
-0.0358616891662
-0.0292380783172
-0.0334933909866
0.00595462520243
0.0754556638328
-0.000972545258845
-0.0100170422751

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examples/snap/Mo_Chen_PRM2017.snapcoeff Symbolic link
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../../potentials/Mo_Chen_PRM2017.snapcoeff

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examples/snap/Mo_Chen_PRM2017.snapparam
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# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
rcutfac 4.615858
twojmax 6

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examples/snap/Mo_Chen_PRM2017.snapparam Symbolic link
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../../potentials/Mo_Chen_PRM2017.snapparam

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examples/snap/Ta06A.snap
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# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta

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examples/snap/Ta06A.snap Symbolic link
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../../potentials/Ta06A.snap

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examples/snap/Ta06A.snapcoeff
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# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# LAMMPS SNAP coefficients for Ta_Cand06A
1 31
Ta 0.5 1
-2.92477
-0.01137
-0.00775
-0.04907
-0.15047
0.09157
0.05590
0.05785
-0.11615
-0.17122
-0.10583
0.03941
-0.11284
0.03939
-0.07331
-0.06582
-0.09341
-0.10587
-0.15497
0.04820
0.00205
0.00060
-0.04898
-0.05084
-0.03371
-0.01441
-0.01501
-0.00599
-0.06373
0.03965
0.01072

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examples/snap/Ta06A.snapcoeff Symbolic link
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../../potentials/Ta06A.snapcoeff

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examples/snap/Ta06A.snapparam
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# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
# LAMMPS SNAP parameters for Ta_Cand06A
# required
rcutfac 4.67637
twojmax 6
# optional
rfac0 0.99363
rmin0 0
diagonalstyle 3
bzeroflag 0
quadraticflag 0

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examples/snap/Ta06A.snapparam Symbolic link
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../../potentials/Ta06A.snapparam

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examples/snap/W_2940_2017_2.snap
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 74
# Specify hybrid with SNAP and ZBL
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
#Nomenclature on the snap files are Element_DakotaID_Year_Month

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examples/snap/W_2940_2017_2.snap Symbolic link
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../../potentials/W_2940_2017_2.snap

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examples/snap/W_2940_2017_2.snapcoeff
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# LAMMPS SNAP coefficients for W
1 56
W 0.5 1
0.781170857801
-0.001794941735
-0.016628679036
-0.066625537037
-0.073716343967
-0.062913923923
0.032552694672
-0.134901744419
-0.075076334103
-0.148558616547
-0.140808831101
-0.166749145704
-0.047487675984
-0.049892090603
-0.032483739965
-0.114766534860
-0.106759718242
-0.125894850485
-0.103409735225
-0.095247335447
-0.061998736346
-0.053895610976
-0.010799734206
-0.011644828900
-0.028316826924
0.011176085541
0.064619474684
-0.023886279996
-0.004099224312
-0.056084222496
-0.035551497650
-0.056678501024
-0.004905851656
-0.015701146162
-0.008462280779
0.016429018676
0.032432633993
-0.010805361272
-0.014841893457
0.019414134562
-0.008112452759
-0.002700775447
0.007032887063
-0.009706065042
0.008385967833
0.028606085876
-0.007003591067
0.006467260152
-0.006666986361
0.029243285316
0.002477673872
-0.000199497504
0.004068954075
0.006036129972
-0.013010633924
-0.008314173699

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examples/snap/W_2940_2017_2.snapcoeff Symbolic link
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../../potentials/W_2940_2017_2.snapcoeff

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examples/snap/W_2940_2017_2.snapparam
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# required
rcutfac 4.73442
twojmax 8
# optional
rfac0 0.99363
rmin0 0
diagonalstyle 3
bzeroflag 0
quadraticflag 0

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examples/snap/W_2940_2017_2.snapparam Symbolic link
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../../potentials/W_2940_2017_2.snapparam

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examples/snap/W_2940_2017_2_He_JW2013.snap
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# Definition of SNAP+ZBL+Tabulated potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 74
# Specify hybrid with SNAP and ZBL
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.

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examples/snap/W_2940_2017_2_He_JW2013.snap Symbolic link
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../../potentials/W_2940_2017_2_He_JW2013.snap