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ElasticConstantsHexagonal_hcp_Si__TE_415918916627_003

Title
A single sentence description.
Elastic constants for hcp Si at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp Si, 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.
Si
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Computer generated
Contributor jl2922
Maintainer jl2922
Author Junhao Li
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

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

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_415918916627_003
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_Si__TE_415918916627_003
Citable Link https://openkim.org/cite/TE_415918916627_003
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_003
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_Si__TE_415918916627_002


Models

No Driver
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)
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 2676
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 view 3433
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 4749
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 1741
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 view 1709
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 4203
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 1902
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 5743
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 4043
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 2952
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 3337
EDIP__MD_506186535567_002
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)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 view 2896
LJ__MD_414112407348_003
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 78547
MFF__MD_514777050453_001
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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 view 3116
SW__MD_335816936951_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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 view 2786
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 view 3116
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 view 2822
SW_StillingerWeber_1985_Si__MO_405512056662_005 view 3079
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 view 2786
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 view 2456


Errors

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