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EquilibriumCrystalStructure_A_cI2_229_a_Mg__TE_990942889070_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v001
Description Computes the equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a 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. The initial guess for these parameters is:
3.5733, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Mg1_ICSD_642652/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d0ab0293fb008975
Species
The supported atomic species.
Mg
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_990942889070_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_cI2_229_a_Mg__TE_990942889070_001
Citable Link https://openkim.org/cite/TE_990942889070_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_cI2_229_a_Mg__TE_990942889070_000


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_LiuAdams_1998_AlMg__MO_019873715786_000 view 76565
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view 73400
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 77302
EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_005 view 74651
EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000 view 77228
EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 view 80909
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000 view 69792
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_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 view 78553
EMT_Asap__MD_128315414717_004
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)
EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 view 74136
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 81056
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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 view 80688
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 71706
MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 view 76344
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 view 82308
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 77890
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 view 68614
MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 view 56835
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 view 57424
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 view 76492
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 66627
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002 view 67657
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 78332
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_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 view 76271
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 view 1057706
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 87976





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