Element = Lattice = Model = Element: Mo Lattice: hcp Model: Three_Body_Stillinger_Weber_MoS__MO_201919462778_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: -8.091844 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.3982147] Tmp Energy: -8.09184415167 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.091844 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.3982147] Tmp Energy: -8.09184415167 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.091844 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [ 2.3982147] Tmp Energy: -8.09184415167 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.091844 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 2.39821469] Tmp Energy: -8.09184415167 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.091844 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.3982147] Tmp Energy: -8.09184415167 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3982146955560895, 3.1330145588034792] Optimization terminated successfully. Current function value: -8.092667 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.40488446 3.89865891] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3982146955560895, 3.3288279687286968] Optimization terminated successfully. Current function value: -8.092667 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 2.40488442 3.89865895] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3982146955560895, 3.5246413786539144] Optimization terminated successfully. Current function value: -8.092667 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [ 2.40488442 3.89865894] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3982146955560895, 3.7204547885791315] Optimization terminated successfully. Current function value: -8.092667 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.40488444 3.89865891] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3982146955560895, 3.916268198504349] Optimization terminated successfully. Current function value: -8.092667 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [ 2.40488444 3.89865893] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3982146955560895, 4.112081608429567] Optimization terminated successfully. Current function value: -8.092667 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [ 2.40488445 3.89865886] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3982146955560895, 4.3078950183547846] Optimization terminated successfully. Current function value: -8.092667 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [ 2.40488444 3.89865891] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3982146955560895, 4.5037084282800013] Optimization terminated successfully. Current function value: -8.092667 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.40488447 3.89865886] Tmp Energy: -8.09266746583 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3982146955560895, 4.6995218382052188] Optimization terminated successfully. Current function value: -8.092667 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 2.40488443 3.89865891] Tmp Energy: -8.09266746583 -------- Lattice Constants: [ 2.40488443 3.89865891] Energy: -8.09266746583 Lattice Constants: 2.40488442613 3.89865890923 [ { "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" 2.404884426134668 "source-unit" "angstrom" } "c" { "source-value" 3.8986589092333488 "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" 8.0926674658290914 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.404884426134668 "source-unit" "angstrom" } "c" { "source-value" 3.8986589092333488 "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" } } ]