Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_tP28_136_f2ij_Co__TE_903636876851_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v000
Description Computes the equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij 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, x1, x2, y2, x3, y3, x4, z4. The initial guess for these parameters is:
8.8267, 0.53601006, 0.39891892, 0.46202824, 0.13579192, 0.73936315, 0.062161054, 0.17883161, 0.25183335, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Co1_ICSD_165725/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:224e842cd752b937
Species
The supported atomic species.
Co
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_903636876851_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_tP28_136_f2ij_Co__TE_903636876851_000
Citable Link https://openkim.org/cite/TE_903636876851_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


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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 view 247238
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 127658
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 142606
EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 view 85989
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 229673
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 232577
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 206777
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 227903
EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 view 100934
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 view 105866
EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 225128
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 357678
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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 278955
MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002 view 207168
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 view 206800
MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 view 188395
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 173303
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 view 156002
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 249625
MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_002 view 162922
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 144885
MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 view 197826
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 view 157253
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 view 151437
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_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 view 205033
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 452251





This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.


EquilibriumCrystalStructure__TD_457028483760_000.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content