Element = Lattice = Model = Element: W Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_W__MO_489351836217_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: -8.108154 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.83778114] Tmp Energy: -8.10815393437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.108154 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.83778111] Tmp Energy: -8.10815393437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.108154 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.83778112] Tmp Energy: -8.10815393437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.108154 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.83778109] Tmp Energy: -8.10815393437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.108154 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.83778112] Tmp Energy: -8.10815393437 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8377811163663864, 3.7072617262950724] Optimization terminated successfully. Current function value: -8.137373 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 2.806978 4.75703708] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8377811163663864, 3.9389655841885141] Optimization terminated successfully. Current function value: -8.137373 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 2.80697799 4.75703709] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8377811163663864, 4.1706694420819561] Optimization terminated successfully. Current function value: -8.137373 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.806978 4.75703708] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8377811163663864, 4.4023732999753982] Optimization terminated successfully. Current function value: -8.137373 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [ 2.806978 4.75703706] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8377811163663864, 4.6340771578688402] Optimization terminated successfully. Current function value: -8.137373 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.806978 4.75703706] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8377811163663864, 4.8657810157622823] Optimization terminated successfully. Current function value: -8.137373 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [ 2.80697799 4.75703711] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8377811163663864, 5.0974848736557243] Optimization terminated successfully. Current function value: -8.137373 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [ 2.806978 4.75703712] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8377811163663864, 5.3291887315491655] Optimization terminated successfully. Current function value: -8.137373 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 2.80697799 4.75703704] Tmp Energy: -8.13737283663 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8377811163663864, 5.5608925894426084] Optimization terminated successfully. Current function value: -8.137373 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [ 2.806978 4.75703711] Tmp Energy: -8.13737283663 -------- Lattice Constants: [ 2.806978 4.75703708] Energy: -8.13737283663 Lattice Constants: 2.80697800217 4.75703707948 [ { "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" 2.8069780021736879 "source-unit" "angstrom" } "c" { "source-value" 4.7570370794799413 "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" 8.1373728366270299 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.8069780021736879 "source-unit" "angstrom" } "c" { "source-value" 4.7570370794799413 "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" } } ]