Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_PurjaPun_Mishin_Co__MO_885079680379_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: -4.282488 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.53425304] Tmp Energy: -4.28248769447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.282488 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.53425305] Tmp Energy: -4.28248769447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.282488 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.53425304] Tmp Energy: -4.28248769447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.282488 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.53425303] Tmp Energy: -4.28248769447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.282488 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.53425304] Tmp Energy: -4.28248769447 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5342530385241844, 3.3107343058571157] Optimization terminated successfully. Current function value: -4.296406 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.49355574 4.25992531] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5342530385241844, 3.517655199973185] Optimization terminated successfully. Current function value: -4.296406 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.49355574 4.25992532] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5342530385241844, 3.724576094089255] Optimization terminated successfully. Current function value: -4.296406 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.49355574 4.25992537] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5342530385241844, 3.9314969882053243] Optimization terminated successfully. Current function value: -4.296406 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.49355571 4.25992542] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5342530385241844, 4.138417882321394] Optimization terminated successfully. Current function value: -4.296406 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.49355573 4.25992536] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5342530385241844, 4.3453387764374645] Optimization terminated successfully. Current function value: -4.296406 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.49355574 4.25992535] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5342530385241844, 4.552259670553534] Optimization terminated successfully. Current function value: -4.296406 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.49355576 4.25992521] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5342530385241844, 4.759180564669603] Optimization terminated successfully. Current function value: -4.296406 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.4935557 4.2599253] Tmp Energy: -4.29640594932 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5342530385241844, 4.966101458785673] Optimization terminated successfully. Current function value: -4.296406 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.49355574 4.25992533] Tmp Energy: -4.29640594932 -------- Lattice Constants: [2.49355574 4.25992531] Energy: -4.29640594932 Lattice Constants: 2.49355573546 4.25992531001 [ { "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" 2.493555735464178 "source-unit" "angstrom" } "c" { "source-value" 4.259925310012244 "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" 4.296405949323289 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.493555735464178 "source-unit" "angstrom" } "c" { "source-value" 4.259925310012244 "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" } } ]