Element = Lattice = Model = Element: Mn Lattice: hcp Model: IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 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: -8.975547 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.46923237] Tmp Energy: -8.97554734397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.975547 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.4692324] Tmp Energy: -8.97554734397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.975547 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [ 2.46923241] Tmp Energy: -8.97554734397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.975547 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.46923238] Tmp Energy: -8.97554734397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.975547 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.46923237] Tmp Energy: -8.97554734397 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4692323848605144, 3.2257916796074002] Optimization terminated successfully. Current function value: -8.985874 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 2.4398829 4.12626528] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4692323848605144, 3.4274036595828625] Optimization terminated successfully. Current function value: -8.985874 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [ 2.43988289 4.12626533] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4692323848605144, 3.6290156395583248] Optimization terminated successfully. Current function value: -8.985874 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 2.43988289 4.12626531] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4692323848605144, 3.8306276195337872] Optimization terminated successfully. Current function value: -8.985874 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [ 2.43988291 4.1262653 ] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4692323848605144, 4.0322395995092499] Optimization terminated successfully. Current function value: -8.985874 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [ 2.43988293 4.12626523] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4692323848605144, 4.2338515794847122] Optimization terminated successfully. Current function value: -8.985874 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [ 2.4398829 4.12626535] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4692323848605144, 4.4354635594601755] Optimization terminated successfully. Current function value: -8.985874 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [ 2.4398829 4.12626528] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4692323848605144, 4.6370755394356369] Optimization terminated successfully. Current function value: -8.985874 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 2.4398829 4.12626527] Tmp Energy: -8.98587355643 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4692323848605144, 4.8386875194111001] Optimization terminated successfully. Current function value: -8.985874 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [ 2.43988291 4.12626528] Tmp Energy: -8.98587355643 -------- Lattice Constants: [ 2.4398829 4.12626528] Energy: -8.98587355643 Lattice Constants: 2.43988290045 4.1262652844 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.4398829004540827 "source-unit" "angstrom" } "c" { "source-value" 4.1262652843987873 "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" 8.9858735564316081 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.4398829004540827 "source-unit" "angstrom" } "c" { "source-value" 4.1262652843987873 "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" } } ]