Element = Lattice = Model = Element: Mo Lattice: hcp Model: model_Mo_PF_cubicsplines__MO_424746498193_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: -6.606928 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.80974436] Tmp Energy: -6.60692815821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.606928 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.80974437] Tmp Energy: -6.60692815821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.606928 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.80974436] Tmp Energy: -6.60692815821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.606928 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.80974434] Tmp Energy: -6.60692815821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.606928 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [ 2.80974435] Tmp Energy: -6.60692815821 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8097443580627441, 3.6706346586227188] Optimization terminated successfully. Current function value: -6.612289 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.79458547 4.71747689] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8097443580627441, 3.9000493247866381] Optimization terminated successfully. Current function value: -6.612289 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [ 2.79458546 4.71747708] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8097443580627441, 4.1294639909505584] Optimization terminated successfully. Current function value: -6.612289 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.79458547 4.71747707] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8097443580627441, 4.3588786571144782] Optimization terminated successfully. Current function value: -6.612289 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [ 2.79458547 4.71747705] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8097443580627441, 4.588293323278398] Optimization terminated successfully. Current function value: -6.612289 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 2.79458547 4.71747688] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8097443580627441, 4.8177079894423178] Optimization terminated successfully. Current function value: -6.612289 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [ 2.79458548 4.71747702] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8097443580627441, 5.0471226556062385] Optimization terminated successfully. Current function value: -6.612289 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [ 2.79458547 4.71747703] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8097443580627441, 5.2765373217701574] Optimization terminated successfully. Current function value: -6.612289 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [ 2.79458548 4.71747699] Tmp Energy: -6.61228931256 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8097443580627441, 5.5059519879340773] Optimization terminated successfully. Current function value: -6.612289 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 2.79458547 4.71747715] Tmp Energy: -6.61228931256 -------- Lattice Constants: [ 2.79458546 4.71747708] Energy: -6.61228931256 Lattice Constants: 2.79458545716 4.71747707857 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.7945854571579285 "source-unit" "angstrom" } "c" { "source-value" 4.7174770785725144 "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" 6.6122893125644548 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7945854571579285 "source-unit" "angstrom" } "c" { "source-value" 4.7174770785725144 "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 Mo potential atomic number is: 42.000000000000000