Element = Lattice = Model = Element: Pr 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: -10.030242 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [4.00915832] Tmp Energy: -10.0302420239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.030242 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.00915833] Tmp Energy: -10.0302420239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.030242 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.00915835] Tmp Energy: -10.0302420239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.030242 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.00915832] Tmp Energy: -10.0302420239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.030242 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [4.00915833] Tmp Energy: -10.0302420239 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.009158349595964, 5.2375425357487195] Optimization terminated successfully. Current function value: -10.190769 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.92925073 6.75820279] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.009158349595964, 5.564888944233014] Optimization terminated successfully. Current function value: -10.190769 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [3.92925073 6.75820282] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.009158349595964, 5.89223535271731] Optimization terminated successfully. Current function value: -10.190769 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.92925076 6.75820273] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.009158349595964, 6.219581761201604] Optimization terminated successfully. Current function value: -10.190769 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.92925073 6.75820283] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.009158349595964, 6.546928169685899] Optimization terminated successfully. Current function value: -10.190769 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [3.92925074 6.75820282] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.009158349595964, 6.874274578170195] Optimization terminated successfully. Current function value: -10.190769 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [3.92925074 6.75820283] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.009158349595964, 7.20162098665449] Optimization terminated successfully. Current function value: -10.190769 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [3.92925077 6.75820282] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.009158349595964, 7.528967395138784] Optimization terminated successfully. Current function value: -10.190769 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.92925073 6.75820281] Tmp Energy: -10.1907693994 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.009158349595964, 7.856313803623079] Optimization terminated successfully. Current function value: -10.190769 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.92925074 6.75820278] Tmp Energy: -10.1907693994 -------- Lattice Constants: [3.92925073 6.75820279] Energy: -10.1907693994 Lattice Constants: 3.92925073352 6.75820278944 [ { "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" [ "Pr" "Pr" ] } "a" { "source-value" 3.929250733516983 "source-unit" "angstrom" } "c" { "source-value" 6.758202789437425 "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" 10.190769399362823 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pr" "Pr" ] } "a" { "source-value" 3.929250733516983 "source-unit" "angstrom" } "c" { "source-value" 6.758202789437425 "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" } } ]