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EquilibriumCrystalStructure_A_oC16_64_df_Ge__TE_780749491432_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_oC16_64_df v001
Description Computes the equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_oC16_64_df 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, y2, z2. The 2 initial guesses for these parameters are:
1) 9.255, 0.63110751, 0.61425176, 0.78394007, 0.17901152, 0.65407394, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ge1_ICSD_94306/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:50fdbdabd58784e2
2) 10.0544, 0.52532225, 0.57835376, 0.22161517, 0.98590077, 0.72156659, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ge1_ICSD_94305/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:11aec66b5795fd33
Species
The supported atomic species.
Ge
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_780749491432_001
Extended KIM ID
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EquilibriumCrystalStructure_A_oC16_64_df_Ge__TE_780749491432_001
Citable Link https://openkim.org/cite/TE_780749491432_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_oC16_64_df_Ge__TE_780749491432_000


EDIP__MD_506186535567_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)
EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 view 137523
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_KimShinLee_2008_Ge__MO_657096500078_001 view 149965
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_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 view 114480





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