Jump to: Models | Files | Wiki


A single sentence description.
Equilibrium lattice constants for hcp O v005
Description Computes the equilibrium lattice constants for hcp O at zero temperature and pressure using simplex minimization.
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor karls
Maintainer karls
Author Daniel S. Karls and Junhao Li
Publication Year 2019
Item Citation

This Test is archived in OpenKIM [1-4].

[1] Karls DS, Li J. Equilibrium lattice constants for hcp O v005. OpenKIM; 2019.

[2] Karls DS, Li J. Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
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.
Citable Link https://openkim.org/cite/TE_555743854951_005
KIM Item TypeTest
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
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 LatticeConstantHexagonalEnergy_hcp_O__TE_555743854951_004


Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 1724970


Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

Model Error Categories Link to Error page
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_002 other view

No Driver
Model Error Categories Link to Error page
Dipole_Umeno_YSZ__MO_394669891912_001 mismatch view
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 other view
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 other view
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 other view
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 other view
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_000 other view
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000 other view
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_000 other view
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_000 other view
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 other view
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_000 other view
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_AlO__SM_853967355976_000 other view
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 other view
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 other view
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 other view
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 other view

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver LatticeConstantHexagonalEnergy__TD_942334626465_005 appear below.

LatticeConstantHexagonalEnergy__TD_942334626465_005.txz Tar+XZ Linux and OS X archive
LatticeConstantHexagonalEnergy__TD_942334626465_005.zip Zip Windows archive


Wiki is ready to accept new content.

Login to edit Wiki content