LAMMPS (10 Feb 2021) # kim query example # # Requirement: # # This example requires LAMMPS is built with KIM package. A requirement for # the KIM package, is the KIM API library that must be downloaded from the # OpenKIM website and installed before LAMMPS is compiled. The 'kim query' # command requires the libcurl library to be installed. See the # `https://docs.lammps.org/Build_extras.html#kim` doc page for further # details # # This example requires that the KIM Models # `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` # and # `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` # are installed. # # This can be done with the commands # `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005` # `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000` # # If these commands do not work, you may need to setup your PATH to find the utility. # If you installed the kim-api using the LAMMPS CMake build, you can do the following # (where the current working directory is assumed to be the LAMMPS build directory) # source ./kim_build-prefix/bin/kim-api-activate # If you installed the kim-api using the LAMMPS Make build, you can do the following # (where the current working directory is assumed to be the LAMMPS src directory) # source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate # (where you should relplace X.Y.Z with the appropriate kim-api version number). # # Or, see https://openkim.org/doc/obtaining-models for alternative options. # # ----------------------------------------------- # Get an equilibrium fcc crystal lattice constant # ----------------------------------------------- kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal #=== BEGIN kim init ========================================== units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds This model has 6 mutable parameters. No. | Parameter name | data type | extent ----------------------------------------------------- 1 | cutoff | "Double" | 1 2 | deltaRho | "Double" | 1 3 | deltaR | "Double" | 1 4 | embeddingData | "Double" | 500 5 | rPhiData | "Double" | 500 6 | densityData | "Double" | 500 #=== END kim init ============================================ kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] #=== BEGIN kim-query ========================================= variable latconst_1 string "4.032082033157349" #=== END kim-query =========================================== print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 # Get the lattice contant from a different model kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] #=== BEGIN kim-query ========================================= variable latconst_2 string "4.024845376610756" #=== END kim-query =========================================== print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756 clear # ----------------------------------------------- # Get an equilibrium fcc crystal lattice constant # ----------------------------------------------- kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] #=== BEGIN kim-query ========================================= variable latconst_1 string "4.032082033157349" #=== END kim-query =========================================== kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005] #=== BEGIN kim-query ========================================= variable latconst_2 string "4.024845376610756" #=== END kim-query =========================================== print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}" FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}" FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756 clear # ----------------------------------------------- # Get an equilibrium hcp crystal lattice constant # ----------------------------------------------- kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal #=== BEGIN kim init ========================================== units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds This model has 6 mutable parameters. No. | Parameter name | data type | extent ----------------------------------------------------- 1 | cutoff | "Double" | 1 2 | deltaRho | "Double" | 1 3 | deltaR | "Double" | 1 4 | embeddingData | "Double" | 10000 5 | rPhiData | "Double" | 10000 6 | densityData | "Double" | 10000 #=== END kim init ============================================ kim query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"] #=== BEGIN kim-query ========================================= variable latconst_1 string 3.234055244384789 variable latconst_2 string 5.167650199630013 #=== END kim-query =========================================== print "HCP lattice constants = ${latconst_1}, ${latconst_2}" HCP lattice constants = 3.234055244384789, 5.167650199630013 clear # ----------------------------------------------- # Query for KIM models from openkim.org # Get all the EAM models that support Al # ----------------------------------------------- kim query model index get_available_models species=[Al] potential_type=[eam] #=== BEGIN kim-query ========================================= 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" #=== END kim-query =========================================== label 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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002] #=== BEGIN kim-query ========================================= variable latconst string "4.032082748413087" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002) = 4.032082748413087 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005] #=== BEGIN kim-query ========================================= variable latconst string "4.050000071525574" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005) = 4.050000071525574 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005] #=== BEGIN kim-query ========================================= variable latconst string "4.049763545393944" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005) = 4.049763545393944 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005] #=== BEGIN kim-query ========================================= variable latconst string "4.032082033157349" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000] #=== BEGIN kim-query ========================================= variable latconst string "3.869337007403374" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000) = 3.869337007403374 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000] #=== BEGIN kim-query ========================================= variable latconst string "3.987558534741402" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000) = 3.987558534741402 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005] #=== BEGIN kim-query ========================================= variable latconst string "4.031036108732224" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005) = 4.031036108732224 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000] #=== BEGIN kim-query ========================================= variable latconst string "4.03203821182251" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000) = 4.03203821182251 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000] #=== BEGIN kim-query ========================================= variable latconst string "9.5" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000) = 9.5 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000] #=== BEGIN kim-query ========================================= variable latconst string "4.032073378562927" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000) = 4.032073378562927 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000] #=== BEGIN kim-query ========================================= variable latconst string "8.5" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000) = 8.5 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005] #=== BEGIN kim-query ========================================= variable latconst string "4.045270472764969" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005) = 4.045270472764969 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000] #=== BEGIN kim-query ========================================= variable latconst string "4.040926471352577" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000) = 4.040926471352577 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005] #=== BEGIN kim-query ========================================= variable latconst string "4.045259781181811" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005) = 4.045259781181811 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005] #=== BEGIN kim-query ========================================= variable latconst string "4.03330184519291" #=== END kim-query =========================================== print "FCC lattice constant (${model}) = ${latconst}" FCC lattice constant (EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005) = 4.03330184519291 next model jump SELF model_loop kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}] kim query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_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 @Article{karls:bierbaum:2020, author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor}, title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine}, journal = {{T}he {J}ournal of {C}hemical {P}hysics}, year = 2020, volume = 153, number = 6, pages = {064104}, doi = {10.1063/5.0014267} } - OpenKIM potential: https://openkim.org/cite/MO_004835508849_000#item-citation @Comment { \documentclass{article} \usepackage{url} \begin{document} 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}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_004835508849_000.bib} \end{document} } @Misc{MO_004835508849_000, author = {Ellad Tadmor}, 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}, doi = {10.25950/7b7b5ab5}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}}, keywords = {OpenKIM, Model, MO_004835508849_000}, 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/10.25950/7b7b5ab5}}, 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_004835508849_000a, author = {Mendelev, M. I. and Ackland, G. J.}, doi = {10.1080/09500830701191393}, journal = {Philosophical Magazine Letters}, number = {5}, pages = {349-359}, title = {Development of an interatomic potential for the simulation of phase transformations in zirconium}, volume = {87}, year = {2007}, } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Total wall time: 0:01:59