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EquilibriumCrystalStructure_A_hP4_194_f_Ge__TE_884758738096_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP4_194_f v001
Description Computes the equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP4_194_f 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, z1. The initial guess for these parameters is:
4.0447, 1.6504562, 0.56285163, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ge1_ICSD_636533/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:b962425ef6071451
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_884758738096_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_f_Ge__TE_884758738096_001
Citable Link https://openkim.org/cite/TE_884758738096_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_hP4_194_f_Ge__TE_884758738096_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 60369
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 75019
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_ZuoChenLi_2019_Ge__MO_183216355174_000 view 73989
SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 view 74578
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 56761
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 view 54774
ThreeBodyBondOrder_KDS__MD_697985444380_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)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 view 59485





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