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EquilibriumCrystalStructure_A_cF4_225_a_W__TE_288044178281_000

Title
A single sentence description.
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_a v000
Description Computes the equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_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:
4.0614, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/W1_ICSD_41521/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1e1a6f197159cff2
Species
The supported atomic species.
W
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_288044178281_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_cF4_225_a_W__TE_288044178281_000
Citable Link https://openkim.org/cite/TE_288044178281_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)
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EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 view 88050
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 85105
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 86578
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 81719
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 90038
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 view 86062
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000 view 82970
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 87240
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 86062
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 view 84590
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 84075
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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_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 67068
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 90700
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_HiremathMelinBitzek_2022_W__MO_943864507178_001 view 76912
MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 view 69130
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 83616
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 view 77131
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 76445
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 view 73694
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 70676
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 76492
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_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 87829
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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 119633
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 84590
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 82970


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