Element = Lattice = Model = Element: W Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_W__MO_646516726498_001 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: -8.646101 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 2.82241198] Tmp Energy: -8.6461005304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.646101 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.822412] Tmp Energy: -8.6461005304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.646101 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.822412] Tmp Energy: -8.6461005304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.646101 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.82241202] Tmp Energy: -8.6461005304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.646101 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.82241198] Tmp Energy: -8.6461005304 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8224119988735765, 3.6871835952794627] Optimization terminated successfully. Current function value: -8.674977 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [ 2.78796819 4.71658712] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8224119988735765, 3.9176325699844288] Optimization terminated successfully. Current function value: -8.674977 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 2.78796821 4.71658709] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8224119988735765, 4.1480815446893953] Optimization terminated successfully. Current function value: -8.674977 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [ 2.78796825 4.71658691] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8224119988735765, 4.3785305193943618] Optimization terminated successfully. Current function value: -8.674977 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.78796822 4.71658703] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8224119988735765, 4.6089794940993283] Optimization terminated successfully. Current function value: -8.674977 Iterations: 62 Function evaluations: 141 Tmp Lattice Constants: [ 2.7879682 4.716587 ] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8224119988735765, 4.8394284688042948] Optimization terminated successfully. Current function value: -8.674977 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [ 2.78796822 4.71658693] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8224119988735765, 5.0698774435092613] Optimization terminated successfully. Current function value: -8.674977 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [ 2.78796823 4.71658702] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8224119988735765, 5.3003264182142269] Optimization terminated successfully. Current function value: -8.674977 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 2.78796819 4.716587 ] Tmp Energy: -8.67497713602 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8224119988735765, 5.5307753929191934] Optimization terminated successfully. Current function value: -8.674977 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.78796822 4.71658704] Tmp Energy: -8.67497713602 -------- Lattice Constants: [ 2.78796823 4.71658702] Energy: -8.67497713602 Lattice Constants: 2.78796823323 4.71658702272 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.7879682332309272 "source-unit" "angstrom" } "c" { "source-value" 4.7165870227173308 "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" 8.6749771360158316 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.7879682332309272 "source-unit" "angstrom" } "c" { "source-value" 4.7165870227173308 "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" } } ]