Element = Lattice = Model = Element: Pm Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -25.019177 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [3.93016228] Tmp Energy: -25.0191769985 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -25.019177 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.93016227] Tmp Energy: -25.0191769985 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -25.019177 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.93016225] Tmp Energy: -25.0191769985 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -25.019177 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.93016224] Tmp Energy: -25.0191769985 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -25.019177 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.93016228] Tmp Energy: -25.0191769985 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9301622673869137, 5.1343424861001195] Optimization terminated successfully. Current function value: -25.419592 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.85182916 6.62503979] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9301622673869137, 5.455238891481376] Optimization terminated successfully. Current function value: -25.419592 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.85182915 6.62503976] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9301622673869137, 5.776135296862634] Optimization terminated successfully. Current function value: -25.419592 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.85182915 6.62503975] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9301622673869137, 6.097031702243891] Optimization terminated successfully. Current function value: -25.419592 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.8518292 6.62503984] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9301622673869137, 6.417928107625149] Optimization terminated successfully. Current function value: -25.419592 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.85182916 6.6250398 ] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9301622673869137, 6.738824513006406] Optimization terminated successfully. Current function value: -25.419592 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.85182914 6.62503982] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9301622673869137, 7.059720918387664] Optimization terminated successfully. Current function value: -25.419592 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.85182917 6.62503977] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9301622673869137, 7.38061732376892] Optimization terminated successfully. Current function value: -25.419592 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.85182915 6.6250398 ] Tmp Energy: -25.4195924042 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9301622673869137, 7.701513729150178] Optimization terminated successfully. Current function value: -25.419592 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.85182913 6.62503985] Tmp Energy: -25.4195924042 -------- Lattice Constants: [3.85182915 6.62503975] Energy: -25.4195924042 Lattice Constants: 3.85182914897 6.62503975208 [ { "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" [ "Pm" "Pm" ] } "a" { "source-value" 3.8518291489696574 "source-unit" "angstrom" } "c" { "source-value" 6.625039752077896 "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" 25.419592404165634 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pm" "Pm" ] } "a" { "source-value" 3.8518291489696574 "source-unit" "angstrom" } "c" { "source-value" 6.625039752077896 "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" } } ]