Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

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EquilibriumCrystalStructure_A_oC92_63_ce2f2g3h_Si__TE_652995540582_002

Title A single sentence description.	Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002
Description	Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, y1, x2, y3, z3, y4, z4, x5, y5, x6, y6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The initial guess for these parameters is: 16.8175, 0.76472127, 0.59618255, 0.14451121, 0.3989819, 0.75155355, 0.56020189, 0.57865634, 0.63103039, 0.61588756, 0.5449893, 0.92923425, 0.87216844, 0.11899988, 0.78738309, 0.44063684, 0.17613844, 0.62454305, 0.37329271, 0.3077052, 0.58172809, 0.44099105, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Si1_ICSD_189400/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1651dd198fabee1c
Species The supported atomic species.	Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer generated

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi
Published on KIM	2024
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_652995540582_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_652995540582_002
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EquilibriumCrystalStructure_A_oC92_63_ce2f2g3h_Si__TE_652995540582_002
Citable Link	https://openkim.org/cite/TE_652995540582_002
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt
KIM API Version	2.3
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	ase
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

Previous Version	EquilibriumCrystalStructure_A_oC92_63_ce2f2g3h_Si__TE_652995540582_001

Models

EDIP_LAMMPS__MD_783584031339_000

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000	view	205673
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000	view	514607
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	167090

EDIP__MD_506186535567_002

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002		view	397992

LJ__MD_414112407348_003

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	7410124

MEAM_LAMMPS__MD_249792265679_002

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	view	434729
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	236174
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	564154
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	183434
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	226392
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	240853
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	187688
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002	view	542068
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	230645

MFF__MD_514777050453_001

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001		view	264592

SNAP__MD_536750310735_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	607737
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	241278

SW__MD_335816936951_005

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005	view	192548
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	192731
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	294261
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	330482
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	326507
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	190300
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	564007
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	236903

Tersoff_LAMMPS__MD_077075034781_005

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005	view	182158
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	345501
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000	view	388569
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	271512
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	204700
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	190847
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004	view	308617
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	180032
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	view	355955
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	315979

ThreeBodyBondOrder_KDS__MD_697985444380_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000		view	12848397

ThreeBodyBondOrder_PPM__MD_184422512875_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000		view	335562

ThreeBodyBondOrder_WR__MD_817691861922_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000		view	336667

ThreeBodyCluster_BH__MD_043141570610_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000		view	527565

ThreeBodyCluster_Gong__MD_065419309200_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000		view	547326

ThreeBodyCluster_KP__MD_527786671773_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000		view	46080396

ThreeBodyCluster_SRS__MD_814842199451_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000		view	190179

TorchML__MD_173118614730_000

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000		view	175038076

No Driver

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	786930
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	444373
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000	view	9198639
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000	view	9917976
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000	view	303979
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000	view	1081780
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000	view	387527
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	415956
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	212417
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	227911
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	193521
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	640204
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	361845
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	362434
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	834783
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000	view	247354
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	199232
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000	view	1122541
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000	view	1033649
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000	view	2003439
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000	view	2871153

Errors

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pipeline.stdin.tpl
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