Element = Lattice = Model = Element: Si Lattice: hcp Model: Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003 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: -4.234740 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.92310714] Tmp Energy: -4.23473983243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.234740 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.92310714] Tmp Energy: -4.23473983243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.234740 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.92310714] Tmp Energy: -4.23473983243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.234740 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.92310714] Tmp Energy: -4.23473983243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.234740 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.92310713] Tmp Energy: -4.23473983243 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9231071338057513, 3.8187311687005456] Optimization terminated successfully. Current function value: -4.236164 Iterations: 80 Function evaluations: 169 Tmp Lattice Constants: [2.91133333 4.81350458] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9231071338057513, 4.057401866744329] Optimization terminated successfully. Current function value: -4.236164 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.91133332 4.81350458] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9231071338057513, 4.296072564788114] Optimization terminated successfully. Current function value: -4.236164 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.91133332 4.81350461] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9231071338057513, 4.534743262831897] Optimization terminated successfully. Current function value: -4.236164 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.91133333 4.8135046 ] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9231071338057513, 4.773413960875682] Optimization terminated successfully. Current function value: -4.236164 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.91133332 4.81350462] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9231071338057513, 5.012084658919466] Optimization terminated successfully. Current function value: -4.236164 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.91133333 4.81350461] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9231071338057513, 5.250755356963251] Optimization terminated successfully. Current function value: -4.236164 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.91133332 4.8135046 ] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9231071338057513, 5.4894260550070335] Optimization terminated successfully. Current function value: -4.236164 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.91133332 4.81350462] Tmp Energy: -4.23616405714 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9231071338057513, 5.728096753050818] Optimization terminated successfully. Current function value: -4.236164 Iterations: 76 Function evaluations: 167 Tmp Lattice Constants: [2.91133332 4.81350462] Tmp Energy: -4.23616405714 -------- Lattice Constants: [2.91133332 4.81350461] Energy: -4.23616405714 Lattice Constants: 2.91133332383 4.81350461443 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.9113333238314962 "source-unit" "angstrom" } "c" { "source-value" 4.813504614433807 "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" 4.2361640571386125 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.9113333238314962 "source-unit" "angstrom" } "c" { "source-value" 4.813504614433807 "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" } } ]