Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 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: -8.604190 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.84877244] Tmp Energy: -8.604190119124484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.604190 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.84877238] Tmp Energy: -8.604190119124478 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.604190 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.84877242] Tmp Energy: -8.604190119124489 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.604190 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.84877239] Tmp Energy: -8.604190119124484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.604190 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.84877244] Tmp Energy: -8.604190119124468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8487724234582856, 3.7216207097518117] Optimization terminated successfully. Current function value: -8.604190 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.84877245 4.65202584] Tmp Energy: -8.60419011912448 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8487724234582856, 3.9542220041112994] Optimization terminated successfully. Current function value: -8.604190 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.84877244 4.65202589] Tmp Energy: -8.604190119124484 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8487724234582856, 4.186823298470788] Optimization terminated successfully. Current function value: -8.604190 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.8487724 4.65202596] Tmp Energy: -8.604190119124487 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8487724234582856, 4.419424592830276] Optimization terminated successfully. Current function value: -8.604190 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.84877241 4.6520259 ] Tmp Energy: -8.60419011912449 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8487724234582856, 4.652025887189764] Optimization terminated successfully. Current function value: -8.604190 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.84877242 4.65202589] Tmp Energy: -8.604190119124494 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8487724234582856, 4.884627181549253] Optimization terminated successfully. Current function value: -8.604190 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.8487724 4.65202594] Tmp Energy: -8.604190119124489 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8487724234582856, 5.117228475908742] Optimization terminated successfully. Current function value: -8.604190 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.84877244 4.65202577] Tmp Energy: -8.604190119124482 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8487724234582856, 5.3498297702682285] Optimization terminated successfully. Current function value: -8.604190 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.84877243 4.65202589] Tmp Energy: -8.604190119124496 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8487724234582856, 5.582431064627717] Optimization terminated successfully. Current function value: -8.604190 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.8487724 4.65202596] Tmp Energy: -8.604190119124487 -------- Lattice Constants: [2.84877243 4.65202589] Energy: -8.604190119124496 Lattice Constants: 2.848772431950651 4.652025890562136 [ { "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" 2.848772431950651 "source-unit" "angstrom" } "c" { "source-value" 4.652025890562136 "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" 8.604190119124496 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.848772431950651 "source-unit" "angstrom" } "c" { "source-value" 4.652025890562136 "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" } } ]