Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Cu__MO_127245782811_004 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: -3.488029 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.59686735] Tmp Energy: -3.48802875853 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.488029 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.59686735] Tmp Energy: -3.48802875853 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.488029 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.59686735] Tmp Energy: -3.48802875853 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.488029 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.59686736] Tmp Energy: -3.48802875853 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.488029 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.59686737] Tmp Energy: -3.48802875853 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5968673527240753, 3.3925333033952683] Optimization terminated successfully. Current function value: -3.500323 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [2.54853328 4.37829951] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5968673527240753, 3.6045666348574725] Optimization terminated successfully. Current function value: -3.500323 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.54853324 4.37829953] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5968673527240753, 3.816599966319677] Optimization terminated successfully. Current function value: -3.500323 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.54853327 4.37829949] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5968673527240753, 4.028633297781881] Optimization terminated successfully. Current function value: -3.500323 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.54853324 4.37829952] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5968673527240753, 4.240666629244085] Optimization terminated successfully. Current function value: -3.500323 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.54853322 4.37829957] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5968673527240753, 4.45269996070629] Optimization terminated successfully. Current function value: -3.500323 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.54853324 4.37829951] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5968673527240753, 4.664733292168494] Optimization terminated successfully. Current function value: -3.500323 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.54853324 4.37829942] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5968673527240753, 4.876766623630698] Optimization terminated successfully. Current function value: -3.500323 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.54853325 4.37829946] Tmp Energy: -3.50032290258 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5968673527240753, 5.088799955092902] Optimization terminated successfully. Current function value: -3.500323 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.54853325 4.3782995 ] Tmp Energy: -3.50032290258 -------- Lattice Constants: [2.54853324 4.37829951] Energy: -3.50032290258 Lattice Constants: 2.54853323929 4.37829951154 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.548533239290048 "source-unit" "angstrom" } "c" { "source-value" 4.378299511542286 "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" 3.5003229025791147 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.548533239290048 "source-unit" "angstrom" } "c" { "source-value" 4.378299511542286 "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" } } ]