Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_oC4_63_c_Co__TE_927875574069_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v001
Description Computes the equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_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, b/a, c/a, y1. The initial guess for these parameters is:
2.4688, 2.0780541, 1.6128483, 0.3625698, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Co1_ICSD_622436/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e26e936bdb986eb9
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_927875574069_001
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_oC4_63_c_Co__TE_927875574069_001
Citable Link https://openkim.org/cite/TE_927875574069_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
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_oC4_63_c_Co__TE_927875574069_000


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_2006B_AlNiCo__MO_128037485276_003 view 82676


EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 other view
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 other view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 other view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 other view
EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 other view
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 other view
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 other view
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 other view
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 other view
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 other view

EAM_IMD__MD_113599595631_003
Model Error Categories Link to Error page
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 other view

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 other view
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 other view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 other view
MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_002 other view
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 other view
MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 other view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 other view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 other view

No Driver




This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_001 appear below.


EquilibriumCrystalStructure__TD_457028483760_001.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_001.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content