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EquilibriumCrystalStructure_A_hP4_194_ac_Ag__TE_623825242062_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001
Description Computes the equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac 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. The initial guess for these parameters is:
2.9312, 3.2802265, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ag1_ICSD_64707/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:3fff847b43e7db1b
Species
The supported atomic species.
Ag
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_623825242062_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_hP4_194_ac_Ag__TE_623825242062_001
Citable Link https://openkim.org/cite/TE_623825242062_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_hP4_194_ac_Ag__TE_623825242062_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_AcklandTichyVitek_1987_Ag__MO_212700056563_005 view 74946
EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 view 76344
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 view 73547
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 view 74946
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 view 74430
EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 view 72001
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 view 75387
EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005 view 74725
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 view 73989
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 view 59853
EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005 view 65228
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ag__MO_505250810900_000 view 65007
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 72884
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_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001 view 72443
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 68982
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 73989
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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 view 75461
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 view 74504
MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_001 view 74725
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_Ag__MO_111986436268_004 view 62577
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 view 68982
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 view 71044
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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 view 82381





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