Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -3.197849 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.72815866] Tmp Energy: -3.1978494336576095 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.197849 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.72815867] Tmp Energy: -3.197849433657617 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.197849 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.72815871] Tmp Energy: -3.197849433657616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.197849 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.72815871] Tmp Energy: -3.1978494336576175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.197849 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.72815873] Tmp Energy: -3.197849433657614 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.728158709034324, 3.564051613047559] Optimization terminated successfully. Current function value: -3.198534 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.74167285 4.4139779 ] Tmp Energy: -3.198533807828565 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.728158709034324, 3.786804838863031] Optimization terminated successfully. Current function value: -3.198534 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.74167294 4.41397784] Tmp Energy: -3.1985338078285666 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.728158709034324, 4.009558064678504] Optimization terminated successfully. Current function value: -3.198534 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.7416729 4.41397792] Tmp Energy: -3.198533807828569 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.728158709034324, 4.232311290493976] Optimization terminated successfully. Current function value: -3.198534 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.7416729 4.41397786] Tmp Energy: -3.198533807828577 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.728158709034324, 4.455064516309449] Optimization terminated successfully. Current function value: -3.198534 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.7416729 4.41397782] Tmp Energy: -3.1985338078285723 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.728158709034324, 4.677817742124922] Optimization terminated successfully. Current function value: -3.198534 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.74167288 4.41397794] Tmp Energy: -3.1985338078285697 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.728158709034324, 4.900570967940394] Optimization terminated successfully. Current function value: -3.198534 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.74167287 4.41397791] Tmp Energy: -3.1985338078285697 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.728158709034324, 5.123324193755866] Optimization terminated successfully. Current function value: -3.198534 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.7416729 4.41397782] Tmp Energy: -3.1985338078285714 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.728158709034324, 5.346077419571338] Optimization terminated successfully. Current function value: -3.198534 Iterations: 79 Function evaluations: 174 Tmp Lattice Constants: [2.7416729 4.41397787] Tmp Energy: -3.198533807828568 -------- Lattice Constants: [2.7416729 4.41397786] Energy: -3.198533807828577 Lattice Constants: 2.741672897931557 4.413977857471613 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.741672897931557 "source-unit" "angstrom" } "c" { "source-value" 4.413977857471613 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 3.198533807828577 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.741672897931557 "source-unit" "angstrom" } "c" { "source-value" 4.413977857471613 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]