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EquilibriumCrystalStructure_A_cI2_229_a_W__TE_427855959284_001

Title
A single sentence description.
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v001
Description Computes the equilibrium crystal structure and energy for W 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:
3.2041, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/W1_ICSD_52268/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:54cf650bc878e73f
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_427855959284_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_W__TE_427855959284_001
Citable Link https://openkim.org/cite/TE_427855959284_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_W__TE_427855959284_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_Ackland_2003_W__MO_141627196590_005 view 72295
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 view 75019
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 78038
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 view 71117
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 view 77743
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 view 68835
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 57056
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 80173
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 81792
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 82897
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 view 92246
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000 view 67878
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 71191
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 74798
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 view 73326
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 76124
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 77302
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 78553
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 66406
MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 view 80983
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 71633
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 view 63314
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 73179
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 73841
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 86799
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 70234
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 81940
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 104688
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 84369
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 87167





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