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ElasticConstantsCubic_bcc_Si__TE_889760032150_006

Title
A single sentence description.
Elastic constants for bcc Si at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc 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 statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 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] Elastic constants for bcc Si at zero temperature v006. OpenKIM; 2019.

[3] Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[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_889760032150_006
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.
ElasticConstantsCubic_bcc_Si__TE_889760032150_006
Citable Link https://openkim.org/cite/TE_889760032150_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_bcc_Si__TE_889760032150_005


Models

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 2015
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 35092
MEAM_LAMMPS__MD_249792265679_000
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)
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 view 3759
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000 view 3759
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000 view 3222
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_000 view 3659
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 view 3096
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 view 15952
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000 view 2906
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000 view 7423
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 6686
SNAP__MD_536750310735_000
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)
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 view 4073
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 view 3948
SW__MD_335816936951_005
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_005 view 2725
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 view 2882
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 view 2882
SW_LeeHwang_2012GGA_Si__MO_040570764911_001 view 3164
SW_LeeHwang_2012LDA_Si__MO_517338295712_001 view 3039
SW_StillingerWeber_1985_Si__MO_405512056662_006 view 11997
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 view 2725
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 view 3070
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 view 3791
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 view 3380
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003 view 3506
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_003 view 3412
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 view 9635
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_003 view 12035
ThreeBodyBondOrder_PPM__MD_184422512875_000
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)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 view 1695
ThreeBodyBondOrder_WR__MD_817691861922_000
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)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 view 7357
ThreeBodyCluster_BH__MD_043141570610_000
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)
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 view 2847
ThreeBodyCluster_Gong__MD_065419309200_000
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)
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 view 1599
ThreeBodyCluster_KP__MD_527786671773_000
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)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 view 1727
ThreeBodyCluster_SRS__MD_814842199451_000
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)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 view 1855
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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 4138
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 7933
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 view 2335
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 view 3869
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 view 2591
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 2623
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 5758
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 5886
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 2175
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 2111
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 5342





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