Cohesive energy versus lattice constant curve for bcc Si v003

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CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_003

There is a newer version of this item. See CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_004

Title A single sentence description.	Cohesive energy versus lattice constant curve for bcc Si v003
Description	This Test computes an energy vs. lattice constant curve for bcc Si. The curve is computed for lattice constants ranging from 0.8a_0 to 1.5a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_bcc_Si when paired against the Model being used.
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.	None

Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Published on KIM	2019
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_024196208241_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.	CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_003
Citable Link	https://openkim.org/cite/TE_024196208241_003
KIM Item Type	Test
Driver	CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
KIM API Version	2.0
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	LAMMPS
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	CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_002

Models

EDIP_LAMMPS__MD_783584031339_000

Model	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)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000	view	2198
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000	view	9409
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	2982

EDIP__MD_506186535567_002

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)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002		view	2495

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 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	1599

MEAM_LAMMPS__MD_249792265679_001

Model	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)
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001	view	15237
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001	view	6803
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001	view	2178
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001	view	2417
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001	view	19952
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001	view	3561
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_000	view	2785
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001	view	3094
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001	view	3123

MFF__MD_514777050453_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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001		view	2207

SNAP__MD_536750310735_000

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)
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	752
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 This Model has a disclaimer This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.		view	783

SW__MD_335816936951_005

Model	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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005	view	1190
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	1096
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	814
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	1034
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	1065
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	1002
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	940
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	971

Tersoff_LAMMPS__MD_077075034781_005

Model	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)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005	view	1901
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000	view	1864
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	2158
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	1999
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	1910
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004	view	2367
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	2178
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	view	2059
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	2109

ThreeBodyBondOrder_PPM__MD_184422512875_000

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)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000		view	2143

ThreeBodyBondOrder_WR__MD_817691861922_000

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)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000		view	2239

ThreeBodyCluster_BH__MD_043141570610_000

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)
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000		view	2335

ThreeBodyCluster_Gong__MD_065419309200_000

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)
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000		view	2175

ThreeBodyCluster_KP__MD_527786671773_000

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)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000		view	2175

ThreeBodyCluster_SRS__MD_814842199451_000

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)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000		view	2111

No Driver

Model	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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	3538
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	2143
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000	view	1631
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	2386
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	1887
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	9053
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	1951
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	2175
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	1663
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	1759
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	2015
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	1938

Errors

No Errors associated with this Test

Files

LICENSE.CDDL
Makefile
README.txt
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

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CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_003.txz	Tar+XZ	Linux and OS X archive
CohesiveEnergyVsLatticeConstant_bcc_Si__TE_024196208241_003.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver CohesiveEnergyVsLatticeConstant__TD_554653289799_003 appear below.

CohesiveEnergyVsLatticeConstant__TD_554653289799_003.txz	Tar+XZ	Linux and OS X archive
CohesiveEnergyVsLatticeConstant__TD_554653289799_003.zip	Zip	Windows archive

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