Element = Lattice = Model = Element: Np Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -22.517266 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.75241835] Tmp Energy: -22.5172663027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.517266 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.75241835] Tmp Energy: -22.5172663027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.517266 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.75241835] Tmp Energy: -22.5172663027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.517266 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.75241835] Tmp Energy: -22.5172663027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.517266 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.75241836] Tmp Energy: -22.5172663027 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7524183541536376, 4.9021388102030246] Optimization terminated successfully. Current function value: -22.877640 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.67762789 6.32541849] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7524183541536376, 5.208522485840713] Optimization terminated successfully. Current function value: -22.877640 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [3.67762788 6.32541846] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7524183541536376, 5.514906161478403] Optimization terminated successfully. Current function value: -22.877640 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.67762795 6.32541844] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7524183541536376, 5.821289837116091] Optimization terminated successfully. Current function value: -22.877640 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.67762792 6.3254185 ] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7524183541536376, 6.1276735127537805] Optimization terminated successfully. Current function value: -22.877640 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.67762789 6.32541849] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7524183541536376, 6.43405718839147] Optimization terminated successfully. Current function value: -22.877640 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.67762791 6.32541851] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7524183541536376, 6.740440864029159] Optimization terminated successfully. Current function value: -22.877640 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.67762788 6.32541848] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7524183541536376, 7.046824539666847] Optimization terminated successfully. Current function value: -22.877640 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [3.67762791 6.32541853] Tmp Energy: -22.8776401678 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7524183541536376, 7.353208215304536] Optimization terminated successfully. Current function value: -22.877640 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.67762789 6.32541834] Tmp Energy: -22.8776401678 -------- Lattice Constants: [3.67762789 6.32541849] Energy: -22.8776401678 Lattice Constants: 3.67762788975 6.32541849324 [ { "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" [ "Np" "Np" ] } "a" { "source-value" 3.677627889754425 "source-unit" "angstrom" } "c" { "source-value" 6.325418493243481 "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" 22.87764016778903 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Np" "Np" ] } "a" { "source-value" 3.677627889754425 "source-unit" "angstrom" } "c" { "source-value" 6.325418493243481 "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" } } ]