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EquilibriumCrystalStructure_A_tP1_123_a_H__TE_036865961240_000

Title
A single sentence description.
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v000
Description Computes the equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_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, c/a. The initial guess for these parameters is:
3.1695, 0.94664774, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/H2_ICSD_28539/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fbc82aae9bb582c2
Species
The supported atomic species.
H
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_036865961240_000
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_tP1_123_a_H__TE_036865961240_000
Citable Link https://openkim.org/cite/TE_036865961240_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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)
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EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 view 62361
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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)
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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_KoShimLee_2011_AlH__MO_127847080751_002 view 57388
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 view 52246
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MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002 view 47853
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 view 43289
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 view 66230
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 view 52712
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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)
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EAM_Dynamo__MD_120291908751_005

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Model Error Categories Link to Error page
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