Element = Lattice = Model = Element: Be Lattice: hcp Model: EAM_Dynamo_AgrawalMishraWard_2013_Be__MO_404563086984_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: -3.225347 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.32662562] Tmp Energy: -3.225347184637513 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.225347 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.32662564] Tmp Energy: -3.2253471846375166 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1374.089275 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.62815862] Tmp Energy: -1374.0892750792127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1374.089275 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.62815862] Tmp Energy: -1374.0892750792127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.225347 Iterations: 38 Function evaluations: 78 Tmp Lattice Constants: [2.32662563] Tmp Energy: -3.2253471846375117 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6281586171826348, 3.433412040104579] Optimization terminated successfully. Current function value: -3.225693 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.33285948 3.77969127] Tmp Energy: -3.2256928766315207 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6281586171826348, 3.6480002926111146] Optimization terminated successfully. Current function value: -3.225693 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.33285951 3.77969119] Tmp Energy: -3.2256928766315243 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6281586171826348, 3.862588545117651] Optimization terminated successfully. Current function value: -3.225693 Iterations: 84 Function evaluations: 168 Tmp Lattice Constants: [2.33285948 3.77969129] Tmp Energy: -3.225692876631522 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6281586171826348, 4.077176797624187] Optimization terminated successfully. Current function value: -1374.090901 Iterations: 153 Function evaluations: 315 Tmp Lattice Constants: [2.61256162 4.34909989] Tmp Energy: -1374.0909013656385 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6281586171826348, 4.291765050130723] Optimization terminated successfully. Current function value: -1374.090901 Iterations: 133 Function evaluations: 278 Tmp Lattice Constants: [2.61256191 4.34909869] Tmp Energy: -1374.0909013656337 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6281586171826348, 4.50635330263726] Optimization terminated successfully. Current function value: -3.225693 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [2.33285949 3.77969127] Tmp Energy: -3.2256928766315203 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6281586171826348, 4.7209415551437965] Optimization terminated successfully. Current function value: -3.225693 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.33285949 3.77969124] Tmp Energy: -3.2256928766315207 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6281586171826348, 4.935529807650331] Optimization terminated successfully. Current function value: -3.225693 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [2.33285953 3.77969122] Tmp Energy: -3.225692876631512 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6281586171826348, 5.150118060156868] Optimization terminated successfully. Current function value: -3.225693 Iterations: 83 Function evaluations: 176 Tmp Lattice Constants: [2.33285948 3.77969125] Tmp Energy: -3.225692876631521 -------- Lattice Constants: [2.61256162 4.34909989] Energy: -1374.0909013656385 Lattice Constants: 2.6125616238274567 4.34909989436502 [ { "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" [ "Be" "Be" ] } "a" { "source-value" 2.6125616238274567 "source-unit" "angstrom" } "c" { "source-value" 4.34909989436502 "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" 1374.0909013656385 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Be" "Be" ] } "a" { "source-value" 2.6125616238274567 "source-unit" "angstrom" } "c" { "source-value" 4.34909989436502 "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" } } ]