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ElasticConstantsHexagonal_hcp_C__TE_638600582934_004

Title
A single sentence description.
Elastic constants for hcp C at zero temperature v004
Description Given the zero-pressure, zero-temperature lattice constants of hcp C, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor Junhao Li
Maintainer Junhao Li
Published on KIM 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Li J. Elastic constants for hcp C at zero temperature v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_638600582934_004

[3] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746

[4] 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

[5] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_638600582934_004
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.
ElasticConstantsHexagonal_hcp_C__TE_638600582934_004
Citable Link https://openkim.org/cite/TE_638600582934_004
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_004
Properties
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.
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 ElasticConstantsHexagonal_hcp_C__TE_638600582934_003


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 120627
hNN__MD_435082866799_001
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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 23744
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_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 2006
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 2260
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2133
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 1783
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 2483


MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

MEAM_LAMMPS__MD_249792265679_001
Model Error Categories Link to Error page
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 other view

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 other view
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 other view
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 other view
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 other view
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 other view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 other view
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 other view
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 other view
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 other view
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 other view
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 other view
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 other view

Tersoff_LAMMPS__MD_077075034781_005
Model Error Categories Link to Error page
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 other view

ThreeBodyBondOrder_KDS__MD_697985444380_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 other view

No Driver




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