Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 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: -4.410002 Iterations: 45 Function evaluations: 93 Tmp Lattice Constants: [2.50597903] Tmp Energy: -4.410002050040414 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.410002 Iterations: 43 Function evaluations: 88 Tmp Lattice Constants: [2.50597903] Tmp Energy: -4.4100020500404264 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.410002 Iterations: 43 Function evaluations: 88 Tmp Lattice Constants: [2.50597903] Tmp Energy: -4.4100020500404415 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.410002 Iterations: 46 Function evaluations: 93 Tmp Lattice Constants: [2.50597903] Tmp Energy: -4.410002050040412 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.410002 Iterations: 47 Function evaluations: 97 Tmp Lattice Constants: [2.50597903] Tmp Energy: -4.410002050040424 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.505979032255709, 3.2737972987413735] Optimization terminated successfully. Current function value: -4.410130 Iterations: 86 Function evaluations: 181 Tmp Lattice Constants: [2.50744093 4.07669532] Tmp Energy: -4.410130075969978 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.505979032255709, 3.478409629912709] Optimization terminated successfully. Current function value: -4.410040 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.51201706 4.07529848] Tmp Energy: -4.41004042676504 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.505979032255709, 3.6830219610840453] Optimization terminated successfully. Current function value: -4.410131 Iterations: 121 Function evaluations: 232 Tmp Lattice Constants: [2.50731848 4.07800057] Tmp Energy: -4.410131145041181 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.505979032255709, 3.8876342922553806] Optimization terminated successfully. Current function value: -4.410131 Iterations: 81 Function evaluations: 162 Tmp Lattice Constants: [2.50735663 4.07759389] Tmp Energy: -4.410131041717325 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.505979032255709, 4.092246623426717] Optimization terminated successfully. Current function value: -4.410131 Iterations: 130 Function evaluations: 257 Tmp Lattice Constants: [2.50731862 4.07799904] Tmp Energy: -4.410131145039713 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.505979032255709, 4.2968589545980524] Optimization terminated successfully. Current function value: -4.410131 Iterations: 138 Function evaluations: 274 Tmp Lattice Constants: [2.50731848 4.07800048] Tmp Energy: -4.410131145041176 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.505979032255709, 4.501471285769389] Optimization terminated successfully. Current function value: -4.410040 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.51201705 4.07529854] Tmp Energy: -4.410040426765043 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.505979032255709, 4.706083616940724] Optimization terminated successfully. Current function value: -4.410131 Iterations: 131 Function evaluations: 268 Tmp Lattice Constants: [2.50731848 4.0780005 ] Tmp Energy: -4.410131145041176 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.505979032255709, 4.91069594811206] Optimization terminated successfully. Current function value: -4.410131 Iterations: 168 Function evaluations: 328 Tmp Lattice Constants: [2.50731847 4.07800068] Tmp Energy: -4.410131145041175 -------- Lattice Constants: [2.50731848 4.07800057] Energy: -4.410131145041181 Lattice Constants: 2.5073184754470317 4.078000569684324 [ { "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" 2.5073184754470317 "source-unit" "angstrom" } "c" { "source-value" 4.078000569684324 "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" 4.410131145041181 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.5073184754470317 "source-unit" "angstrom" } "c" { "source-value" 4.078000569684324 "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" } } ]