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EquilibriumCrystalStructure_A_hP2_191_c_C__TE_937519953396_000

Title
A single sentence description.
 Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000
Description Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c 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, c/a. The 2 initial guesses for these parameters are:
1) 2.4677, 1.6162824, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/C1_ICSD_88815/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:72babc3afc5f66f3
2) 2.4647, 1.3417049, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/C1_ICSD_88811/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1563bca1781cfa56
Species
The supported atomic species.
C
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 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_937519953396_000
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_hP2_191_c_C__TE_937519953396_000
Citable Link https://openkim.org/cite/TE_937519953396_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase


Models

DUNN__MD_292677547454_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)
DUNN_WenTadmor_2019v1_C__MO_584345505904_000 view 101670
DUNN_WenTadmor_2019v2_C__MO_956135237832_000 view 91584
DUNN_WenTadmor_2019v3_C__MO_714772088128_000 view 96075
EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 118308
EDIP_LAMMPS__MD_783584031339_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)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 view 109253
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 view 108149
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 view 113965
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 view 268681
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 view 74466
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 96417
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 view 65596
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 view 66479
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 view 75023
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 83865
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 87545
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 79091
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 86946
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 view 99093
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 68099
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 view 97694
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 view 87157
Tersoff_LAMMPS__MD_077075034781_005
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)
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 view 91142
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 view 160280
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 view 96737
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 view 87903
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 92909
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 98136
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 view 98136
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 view 109179
hNN__MD_435082866799_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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 91658
No Driver
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)
Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 view 139513
Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 view 130661
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 164049
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 101964
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 123609
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 90406
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 68467
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 76344
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 128164
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 92099
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 120933
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 view 94234
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 76786
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 106455
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 98872
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 136345


Errors

MEAM_LAMMPS__MD_249792265679_001
Model Error Categories Link to Error page
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 other view

MEAM_LAMMPS__MD_249792265679_002

Tersoff_LAMMPS__MD_077075034781_005

ThreeBodyBondOrder_KDS__MD_697985444380_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 other view

No Driver


Files

LICENSE
Makefile
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
runner

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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive

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