Element = Lattice = Model = Element: W Lattice: hcp Model: model_W_PF_cubicsplines__MO_195478838873_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: -8.566743 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.81513506] Tmp Energy: -8.56674307263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.566743 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.81513507] Tmp Energy: -8.56674307263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.566743 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.81513508] Tmp Energy: -8.56674307263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.566743 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.81513509] Tmp Energy: -8.56674307263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.566743 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.81513508] Tmp Energy: -8.56674307263 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8151350766420364, 3.6776770638846958] Optimization terminated successfully. Current function value: -8.600222 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 2.79104974 4.95462271] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8151350766420364, 3.9075318803774888] Optimization terminated successfully. Current function value: -8.600222 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 2.79104974 4.95462274] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8151350766420364, 4.1373866968702826] Optimization terminated successfully. Current function value: -8.600222 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [ 2.79104974 4.95462271] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8151350766420364, 4.3672415133630755] Optimization terminated successfully. Current function value: -8.600222 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.79104973 4.95462278] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8151350766420364, 4.5970963298558694] Optimization terminated successfully. Current function value: -8.600222 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.79104974 4.9546227 ] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8151350766420364, 4.8269511463486632] Optimization terminated successfully. Current function value: -8.600222 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.79104972 4.95462269] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8151350766420364, 5.056805962841457] Optimization terminated successfully. Current function value: -8.600222 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.79104975 4.95462268] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8151350766420364, 5.286660779334249] Optimization terminated successfully. Current function value: -8.600222 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.79104973 4.95462269] Tmp Energy: -8.60022194235 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8151350766420364, 5.5165155958270429] Optimization terminated successfully. Current function value: -8.600222 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 2.79104976 4.95462274] Tmp Energy: -8.60022194235 -------- Lattice Constants: [ 2.79104973 4.95462269] Energy: -8.60022194235 Lattice Constants: 2.79104973407 4.95462269111 [ { "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" 2.7910497340691727 "source-unit" "angstrom" } "c" { "source-value" 4.9546226911107221 "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" 8.600221942353155 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.7910497340691727 "source-unit" "angstrom" } "c" { "source-value" 4.9546226911107221 "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" } } ] Using W potential atomic number is: 74.000000000000000