Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 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: -4.300990 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.50706416] Tmp Energy: -4.30098985481 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.300990 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.50706412] Tmp Energy: -4.30098985481 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.300990 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.50706416] Tmp Energy: -4.30098985481 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.300990 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.50706414] Tmp Energy: -4.30098985481 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.300990 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.50706416] Tmp Energy: -4.30098985481 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5070641433820127, 3.275214881980659] Optimization terminated successfully. Current function value: -4.304731 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.48884525 4.16059846] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5070641433820127, 3.4799158121044496] Optimization terminated successfully. Current function value: -4.304731 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.48884522 4.16059852] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5070641433820127, 3.6846167422282408] Optimization terminated successfully. Current function value: -4.304731 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.48884523 4.16059857] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5070641433820127, 3.889317672352032] Optimization terminated successfully. Current function value: -4.304731 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.48884522 4.16059854] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5070641433820127, 4.094018602475823] Optimization terminated successfully. Current function value: -4.304731 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.48884525 4.16059853] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5070641433820127, 4.298719532599614] Optimization terminated successfully. Current function value: -4.304731 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.4888452 4.16059845] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5070641433820127, 4.503420462723406] Optimization terminated successfully. Current function value: -4.304731 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.48884525 4.16059851] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5070641433820127, 4.708121392847196] Optimization terminated successfully. Current function value: -4.304731 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.4888452 4.16059842] Tmp Energy: -4.30473068351 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5070641433820127, 4.912822322970988] Optimization terminated successfully. Current function value: -4.304731 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.48884522 4.16059844] Tmp Energy: -4.30473068351 -------- Lattice Constants: [2.48884522 4.16059852] Energy: -4.30473068351 Lattice Constants: 2.48884522211 4.16059852319 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.4888452221053443 "source-unit" "angstrom" } "c" { "source-value" 4.160598523185055 "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" 4.304730683508839 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.4888452221053443 "source-unit" "angstrom" } "c" { "source-value" 4.160598523185055 "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" } } ]