Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_cF4_225_a_Pb__TE_134384793641_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cF4_225_a v001
Description Computes the equilibrium crystal structure and energy for Pb 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:
5.0157, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Pb1_ICSD_64808/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:124033cdee1a1be6
Species
The supported atomic species.
Pb
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_134384793641_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_cF4_225_a_Pb__TE_134384793641_001
Citable Link https://openkim.org/cite/TE_134384793641_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_cF4_225_a_Pb__TE_134384793641_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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 view 78700
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 83927
EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 view 86136
EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005 view 78921
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 view 81056
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 91952
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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 view 84590
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 85989
MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 view 86136
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_Pb__MO_370271093517_004 view 78406
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 view 74798
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 view 84737





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