686 lines
38 KiB
Groff
686 lines
38 KiB
Groff
LAMMPS (10 Feb 2021)
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# kim query example
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#
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# Requirement:
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#
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# This example requires LAMMPS is built with KIM package. A requirement for
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# the KIM package, is the KIM API library that must be downloaded from the
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# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
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# command requires the libcurl library to be installed. See the
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# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further
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# details
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#
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# This example requires that the KIM Models
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# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
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# and
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# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
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# are installed.
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#
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# This can be done with the commands
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# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
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# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
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#
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# If these commands do not work, you may need to setup your PATH to find the utility.
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# If you installed the kim-api using the LAMMPS CMake build, you can do the following
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# (where the current working directory is assumed to be the LAMMPS build directory)
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# source ./kim_build-prefix/bin/kim-api-activate
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# If you installed the kim-api using the LAMMPS Make build, you can do the following
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# (where the current working directory is assumed to be the LAMMPS src directory)
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# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
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# (where you should relplace X.Y.Z with the appropriate kim-api version number).
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#
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# Or, see https://openkim.org/doc/obtaining-models for alternative options.
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#
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# -----------------------------------------------
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# Get an equilibrium fcc crystal lattice constant
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# -----------------------------------------------
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kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
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#=== BEGIN kim init ==========================================
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units metal
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neighbor 2.0 bin # Angstroms
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timestep 1.0e-3 # picoseconds
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This model has 6 mutable parameters.
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No. | Parameter name | data type | extent
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-----------------------------------------------------
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1 | cutoff | "Double" | 1
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2 | deltaRho | "Double" | 1
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3 | deltaR | "Double" | 1
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4 | embeddingData | "Double" | 500
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5 | rPhiData | "Double" | 500
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6 | densityData | "Double" | 500
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#=== END kim init ============================================
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kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
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#=== BEGIN kim-query =========================================
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variable latconst_1 string "4.032082033157349"
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#=== END kim-query ===========================================
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print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
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FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
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# Get the lattice contant from a different model
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kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
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#=== BEGIN kim-query =========================================
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variable latconst_2 string "4.024845376610756"
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#=== END kim-query ===========================================
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print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
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FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
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clear
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# -----------------------------------------------
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# Get an equilibrium fcc crystal lattice constant
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# -----------------------------------------------
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kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
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#=== BEGIN kim-query =========================================
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variable latconst_1 string "4.032082033157349"
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#=== END kim-query ===========================================
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kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
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#=== BEGIN kim-query =========================================
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variable latconst_2 string "4.024845376610756"
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#=== END kim-query ===========================================
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print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
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FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
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print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
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FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
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clear
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# -----------------------------------------------
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# Get an equilibrium hcp crystal lattice constant
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# -----------------------------------------------
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kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
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#=== BEGIN kim init ==========================================
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units metal
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neighbor 2.0 bin # Angstroms
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timestep 1.0e-3 # picoseconds
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This model has 6 mutable parameters.
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No. | Parameter name | data type | extent
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-----------------------------------------------------
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1 | cutoff | "Double" | 1
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2 | deltaRho | "Double" | 1
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3 | deltaR | "Double" | 1
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4 | embeddingData | "Double" | 10000
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5 | rPhiData | "Double" | 10000
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6 | densityData | "Double" | 10000
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#=== END kim init ============================================
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kim query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
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#=== BEGIN kim-query =========================================
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variable latconst_1 string 3.234055244384789
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variable latconst_2 string 5.167650199630013
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#=== END kim-query ===========================================
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print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
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HCP lattice constants = 3.234055244384789, 5.167650199630013
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clear
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# -----------------------------------------------
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# Query for KIM models from openkim.org
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# Get all the EAM models that support Al
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# -----------------------------------------------
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kim query model index get_available_models species=[Al] potential_type=[eam]
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#=== BEGIN kim-query =========================================
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variable model index "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002" "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005" "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005" "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005" "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000" "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000" "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005" "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000" "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000" "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000" "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000" "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005" "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000" "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005" "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005" "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005" "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005" "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005" "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005" "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000" "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000" "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000" "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005" "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005" "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005" "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000" "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000" "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005" "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000" "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005" "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005" "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003" "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003" "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003" "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003" "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002" "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002" "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001" "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001"
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#=== END kim-query ===========================================
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label model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.032082748413087"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002) = 4.032082748413087
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.050000071525574"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005) = 4.050000071525574
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.049763545393944"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005) = 4.049763545393944
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.032082033157349"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "3.869337007403374"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000) = 3.869337007403374
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "3.987558534741402"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000) = 3.987558534741402
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.031036108732224"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005) = 4.031036108732224
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.03203821182251"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000) = 4.03203821182251
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "9.5"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000) = 9.5
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.032073378562927"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000) = 4.032073378562927
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "8.5"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000) = 8.5
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.045270472764969"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005) = 4.045270472764969
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.040926471352577"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000) = 4.040926471352577
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.045259781181811"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005) = 4.045259781181811
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005]
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#=== BEGIN kim-query =========================================
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variable latconst string "4.03330184519291"
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#=== END kim-query ===========================================
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print "FCC lattice constant (${model}) = ${latconst}"
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FCC lattice constant (EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005) = 4.03330184519291
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next model
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jump SELF model_loop
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
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kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050004702806472"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005) = 4.050004702806472
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.051526293158533"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005) = 4.051526293158533
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.049999862909317"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005) = 4.049999862909317
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050000071525574"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005) = 4.050000071525574
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.05000014603138"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000) = 4.05000014603138
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.05000014603138"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000) = 4.05000014603138
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.210718545317654"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000) = 4.210718545317654
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050010219216347"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005) = 4.050010219216347
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.049696564674378"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005) = 4.049696564674378
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.024845376610756"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.031999975442885"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000) = 4.031999975442885
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050199627876282"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000) = 4.050199627876282
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050180745124819"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005) = 4.050180745124819
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.081654928624631"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000) = 4.081654928624631
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.050000011920929"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005) = 4.050000011920929
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.049999445676804"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005) = 4.049999445676804
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_ErcolessiAdams_1994_Al__MO_324507536345_003]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.032082714140415"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_ErcolessiAdams_1994_Al__MO_324507536345_003) = 4.032082714140415
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.128871455788613"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003) = 4.128871455788613
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.073718130588532"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003) = 4.073718130588532
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.210700303316115"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003) = 4.210700303316115
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.032082897424699"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002) = 4.032082897424699
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "4.03208246231079"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002) = 4.03208246231079
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "3.994616635143757"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001) = 3.994616635143757
|
|
next model
|
|
jump SELF model_loop
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
|
|
kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001]
|
|
#=== BEGIN kim-query =========================================
|
|
variable latconst string "3.994608342647553"
|
|
#=== END kim-query ===========================================
|
|
|
|
print "FCC lattice constant (${model}) = ${latconst}"
|
|
FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001) = 3.994608342647553
|
|
next model
|
|
jump SELF model_loop
|
|
clear
|
|
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
|
|
|
|
@Article{tadmor:elliott:2011,
|
|
author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
|
|
title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
|
|
journal = {{JOM}},
|
|
year = 2011,
|
|
volume = 63,
|
|
number = 17,
|
|
pages = {17},
|
|
doi = {10.1007/s11837-011-0102-6}
|
|
}
|
|
|
|
- OpenKIM potential: https://openkim.org/cite/MO_123629422045_005#item-citation
|
|
|
|
@Comment
|
|
{
|
|
\documentclass{article}
|
|
\usepackage{url}
|
|
\begin{document}
|
|
This Model originally published in \cite{MO_123629422045_005a} is archived in OpenKIM~\cite{MO_123629422045_005, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
|
|
\bibliographystyle{vancouver}
|
|
\bibliography{kimcite-MO_123629422045_005.bib}
|
|
\end{document}
|
|
}
|
|
|
|
@Misc{MO_123629422045_005,
|
|
author = {Ryan S. Elliott},
|
|
title = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for {A}l developed by {E}rcolessi and {A}dams (1994) v005},
|
|
doi = {10.25950/7cd2a6ab},
|
|
howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
|
|
keywords = {OpenKIM, Model, MO_123629422045_005},
|
|
publisher = {OpenKIM},
|
|
year = 2018,
|
|
}
|
|
|
|
@Misc{MD_120291908751_005,
|
|
author = {Ryan S. Elliott},
|
|
title = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
|
|
doi = {10.25950/68defa36},
|
|
howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
|
|
keywords = {OpenKIM, Model Driver, MD_120291908751_005},
|
|
publisher = {OpenKIM},
|
|
year = 2018,
|
|
}
|
|
|
|
@Article{tadmor:elliott:2011,
|
|
author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
|
|
title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
|
|
journal = {{JOM}},
|
|
year = {2011},
|
|
volume = {63},
|
|
number = {7},
|
|
pages = {17},
|
|
doi = {10.1007/s11837-011-0102-6},
|
|
}
|
|
|
|
@Misc{elliott:tadmor:2011,
|
|
author = {Ryan S. Elliott and Ellad B. Tadmor},
|
|
title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
|
|
howpublished = {\url{https://openkim.org/kim-api}},
|
|
publisher = {OpenKIM},
|
|
year = 2011,
|
|
doi = {10.25950/ff8f563a},
|
|
}
|
|
|
|
@Article{MO_123629422045_005a,
|
|
author = {F. Ercolessi and J. B. Adams},
|
|
doi = {10.1209/0295-5075/26/8/005},
|
|
journal = {Europhysics Letters},
|
|
number = {8},
|
|
pages = {583},
|
|
title = {Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method},
|
|
volume = {26},
|
|
year = {1994},
|
|
}
|
|
- OpenKIM query: https://doi.org/10.1063/5.0014267
|
|
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@Article{karls:bierbaum:2020,
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author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
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title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
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journal = {{T}he {J}ournal of {C}hemical {P}hysics},
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year = 2020,
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volume = 153,
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number = 6,
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pages = {064104},
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doi = {10.1063/5.0014267}
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}
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- OpenKIM potential: https://openkim.org/cite/MO_004835508849_000#item-citation
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@Comment
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{
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\documentclass{article}
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\usepackage{url}
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\begin{document}
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This Model originally published in \cite{MO_004835508849_000a} is archived in OpenKIM~\cite{MO_004835508849_000, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
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\bibliographystyle{vancouver}
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\bibliography{kimcite-MO_004835508849_000.bib}
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\end{document}
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}
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@Misc{MO_004835508849_000,
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|
author = {Ellad Tadmor},
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title = {{F}innis-{S}inclair potential ({LAMMPS} cubic hermite tabulation) for {Z}r developed by {M}endelev and {A}ckland (2007); version 3 refitted for radiation studies v000},
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doi = {10.25950/7b7b5ab5},
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howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
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|
keywords = {OpenKIM, Model, MO_004835508849_000},
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|
publisher = {OpenKIM},
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year = 2018,
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|
}
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|
|
|
@Misc{MD_120291908751_005,
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|
author = {Ryan S. Elliott},
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|
title = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
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|
doi = {10.25950/68defa36},
|
|
howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
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|
keywords = {OpenKIM, Model Driver, MD_120291908751_005},
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|
publisher = {OpenKIM},
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year = 2018,
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|
}
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@Article{tadmor:elliott:2011,
|
|
author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
|
|
title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
|
|
journal = {{JOM}},
|
|
year = {2011},
|
|
volume = {63},
|
|
number = {7},
|
|
pages = {17},
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|
doi = {10.1007/s11837-011-0102-6},
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|
}
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@Misc{elliott:tadmor:2011,
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|
author = {Ryan S. Elliott and Ellad B. Tadmor},
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|
title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
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howpublished = {\url{https://openkim.org/kim-api}},
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|
publisher = {OpenKIM},
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|
year = 2011,
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|
doi = {10.25950/ff8f563a},
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|
}
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@Article{MO_004835508849_000a,
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author = {Mendelev, M. I. and Ackland, G. J.},
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doi = {10.1080/09500830701191393},
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journal = {Philosophical Magazine Letters},
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|
number = {5},
|
|
pages = {349-359},
|
|
title = {Development of an interatomic potential for the simulation of phase transformations in zirconium},
|
|
volume = {87},
|
|
year = {2007},
|
|
}
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|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Total wall time: 0:01:59
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