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EquilibriumCrystalStructure_A_oC8_63_g_Ga__TE_394300641788_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v001
Description Computes the equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g 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, b/a, c/a, x1, y1. The initial guess for these parameters is:
7.7917, 0.59708408, 0.58838251, 0.83822815, 0.82662815, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ga1_ICSD_165979/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:08d4cceb2492d711
Species
The supported atomic species.
Ga
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_394300641788_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_oC8_63_g_Ga__TE_394300641788_001
Citable Link https://openkim.org/cite/TE_394300641788_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)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_oC8_63_g_Ga__TE_394300641788_000


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_DoShinLee_2009_GaInN__MO_815057898706_002 view 53669
SW__MD_335816936951_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)
SW_BereSerra_2006_GaN__MO_861114678890_001 view 55068
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 view 80394
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 view 73694
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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 view 103069
Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 view 106087
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 view 94970





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EquilibriumCrystalStructure__TD_457028483760_001.zip Zip Windows archive
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