Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_hP1_191_a_He__TE_310123903076_001

Title
A single sentence description.
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP1_191_a v001
Description Computes the equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP1_191_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:
2.8028, 0.97641644, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/He1_ICSD_44394/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a27fcc254a862ca8
Species
The supported atomic species.
He
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_310123903076_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_hP1_191_a_He__TE_310123903076_001
Citable Link https://openkim.org/cite/TE_310123903076_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_hP1_191_a_He__TE_310123903076_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_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 view 83486
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 view 73032
EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 view 72443
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 72074
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_Hybrid_DuanXieGuo_2019__SM_016305073020_000 view 56761
TT_Modified_HellmannBichVogel_2007_He__MO_126942667206_002 view 80835


  • No Errors associated with this Test




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