Element = Lattice = Model = Element: P Lattice: hcp Model: EAM_Dynamo_Ackland_Mendelev_FeP__MO_884343146310_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: -1.822755 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.33272247] Tmp Energy: -1.82275497876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.822755 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.3327225] Tmp Energy: -1.82275497876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.822755 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.33272246] Tmp Energy: -1.82275497876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.822755 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.33272248] Tmp Energy: -1.82275497876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.822755 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [3.3327225] Tmp Energy: -1.82275497876 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.332722480339001, 4.353850416604424] Optimization terminated successfully. Current function value: -1.827583 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.29861393 5.55665503] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.332722480339001, 4.6259660676422] Optimization terminated successfully. Current function value: -1.827583 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.29861397 5.55665503] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.332722480339001, 4.898081718679977] Optimization terminated successfully. Current function value: -1.827583 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.29861395 5.55665505] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.332722480339001, 5.170197369717753] Optimization terminated successfully. Current function value: -1.827583 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [3.29861397 5.55665504] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.332722480339001, 5.44231302075553] Optimization terminated successfully. Current function value: -1.827583 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [3.29861396 5.55665501] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.332722480339001, 5.714428671793307] Optimization terminated successfully. Current function value: -1.827583 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.29861396 5.55665501] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.332722480339001, 5.986544322831084] Optimization terminated successfully. Current function value: -1.827583 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.29861398 5.55665498] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.332722480339001, 6.258659973868859] Optimization terminated successfully. Current function value: -1.827583 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.29861396 5.55665498] Tmp Energy: -1.82758289903 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.332722480339001, 6.530775624906636] Optimization terminated successfully. Current function value: -1.827583 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [3.29861396 5.55665506] Tmp Energy: -1.82758289903 -------- Lattice Constants: [3.29861396 5.55665506] Energy: -1.82758289903 Lattice Constants: 3.29861395632 5.55665505903 [ { "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" [ "P" "P" ] } "a" { "source-value" 3.298613956319677 "source-unit" "angstrom" } "c" { "source-value" 5.556655059031465 "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" 1.8275828990277723 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "P" "P" ] } "a" { "source-value" 3.298613956319677 "source-unit" "angstrom" } "c" { "source-value" 5.556655059031465 "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" } } ]