Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ar__MO_720819638419_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: -0.074137 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.78164883] Tmp Energy: -0.0741370783281 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.074137 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.78164884] Tmp Energy: -0.0741370783281 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.074137 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.78164884] Tmp Energy: -0.0741370783281 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.074137 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.78164885] Tmp Energy: -0.0741370783281 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.074137 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.78164885] Tmp Energy: -0.0741370783281 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.781648825574671, 4.940325338161712] Optimization terminated successfully. Current function value: -0.075361 Iterations: 82 Function evaluations: 167 Tmp Lattice Constants: [3.70645417 6.37423011] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.781648825574671, 5.249095671796818] Optimization terminated successfully. Current function value: -0.075361 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.70645417 6.37423008] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.781648825574671, 5.557866005431925] Optimization terminated successfully. Current function value: -0.075361 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.70645415 6.37423013] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.781648825574671, 5.866636339067032] Optimization terminated successfully. Current function value: -0.075361 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.70645416 6.37423016] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.781648825574671, 6.175406672702139] Optimization terminated successfully. Current function value: -0.075361 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.70645415 6.3742301 ] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.781648825574671, 6.484177006337246] Optimization terminated successfully. Current function value: -0.075361 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [3.70645413 6.37423009] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.781648825574671, 6.792947339972353] Optimization terminated successfully. Current function value: -0.075361 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.70645417 6.37423012] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.781648825574671, 7.101717673607459] Optimization terminated successfully. Current function value: -0.075361 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.70645416 6.37423013] Tmp Energy: -0.0753608561996 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.781648825574671, 7.4104880072425665] Optimization terminated successfully. Current function value: -0.075361 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.70645416 6.3742301 ] Tmp Energy: -0.0753608561996 -------- Lattice Constants: [3.70645417 6.37423012] Energy: -0.0753608561996 Lattice Constants: 3.70645416809 6.37423011685 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.706454168092148 "source-unit" "angstrom" } "c" { "source-value" 6.374230116849669 "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" 0.07536085619964268 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.706454168092148 "source-unit" "angstrom" } "c" { "source-value" 6.374230116849669 "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" } } ]