Element = Lattice = Model = Element: P Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -41.889362 Iterations: 31 Function evaluations: 66 Tmp Lattice Constants: [2.08129545] Tmp Energy: -41.88936186661439 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -41.889362 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.08129545] Tmp Energy: -41.88936186661448 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -41.889362 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.08129546] Tmp Energy: -41.88936186661441 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -41.889362 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.08129545] Tmp Energy: -41.88936186661455 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -41.889362 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.08129545] Tmp Energy: -41.88936186661452 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.081295454339124, 2.718992995789301] Optimization terminated successfully. Current function value: -41.889362 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.08128163 3.39878641] Tmp Energy: -41.88936193877577 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.081295454339124, 2.888930058026132] Optimization terminated successfully. Current function value: -41.889362 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.08128163 3.39878649] Tmp Energy: -41.88936193877579 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.081295454339124, 3.0588671202629634] Optimization terminated successfully. Current function value: -41.889362 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.08128163 3.39878642] Tmp Energy: -41.88936193877587 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.081295454339124, 3.2288041824997946] Optimization terminated successfully. Current function value: -41.889362 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.08128162 3.39878639] Tmp Energy: -41.88936193877578 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.081295454339124, 3.398741244736626] Optimization terminated successfully. Current function value: -41.889362 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.08128161 3.39878643] Tmp Energy: -41.889361938775856 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.081295454339124, 3.568678306973457] Optimization terminated successfully. Current function value: -41.889362 Iterations: 75 Function evaluations: 149 Tmp Lattice Constants: [2.08128162 3.39878642] Tmp Energy: -41.88936193877597 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.081295454339124, 3.738615369210289] Optimization terminated successfully. Current function value: -41.889362 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.08128162 3.3987864 ] Tmp Energy: -41.889361938775835 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.081295454339124, 3.9085524314471196] Optimization terminated successfully. Current function value: -41.889362 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.08128161 3.39878653] Tmp Energy: -41.88936193877584 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.081295454339124, 4.078489493683951] Optimization terminated successfully. Current function value: -41.889362 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.08128164 3.39878639] Tmp Energy: -41.88936193877577 -------- Lattice Constants: [2.08128162 3.39878642] Energy: -41.88936193877597 Lattice Constants: 2.0812816208954543 3.398786419424285 [ { "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" [ "P" "P" ] } "a" { "source-value" 2.0812816208954543 "source-unit" "angstrom" } "c" { "source-value" 3.398786419424285 "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" 41.88936193877597 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "P" "P" ] } "a" { "source-value" 2.0812816208954543 "source-unit" "angstrom" } "c" { "source-value" 3.398786419424285 "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" } } ]