Element = Lattice = Model = Element: W 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: -52.980817 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.19942372] Tmp Energy: -52.9808168224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -52.980817 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.19942374] Tmp Energy: -52.9808168224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -52.980817 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.1994237] Tmp Energy: -52.9808168224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -52.980817 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.19942373] Tmp Energy: -52.9808168224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -52.980817 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [3.19942375] Tmp Energy: -52.9808168224 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.199423737614415, 4.179709668321881] Optimization terminated successfully. Current function value: -53.828740 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.13565518 5.3932403 ] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.199423737614415, 4.440941522591999] Optimization terminated successfully. Current function value: -53.828740 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.13565518 5.39324031] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.199423737614415, 4.702173376862117] Optimization terminated successfully. Current function value: -53.828740 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.13565515 5.39324036] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.199423737614415, 4.963405231132233] Optimization terminated successfully. Current function value: -53.828740 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.13565517 5.39324025] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.199423737614415, 5.224637085402351] Optimization terminated successfully. Current function value: -53.828740 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [3.13565517 5.39324034] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.199423737614415, 5.48586893967247] Optimization terminated successfully. Current function value: -53.828740 Iterations: 63 Function evaluations: 142 Tmp Lattice Constants: [3.13565515 5.39324033] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.199423737614415, 5.747100793942587] Optimization terminated successfully. Current function value: -53.828740 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.13565517 5.3932403 ] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.199423737614415, 6.008332648212703] Optimization terminated successfully. Current function value: -53.828740 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.13565516 5.39324032] Tmp Energy: -53.8287399958 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.199423737614415, 6.2695645024828215] Optimization terminated successfully. Current function value: -53.828740 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [3.13565516 5.39324028] Tmp Energy: -53.8287399958 -------- Lattice Constants: [3.13565515 5.39324036] Energy: -53.8287399958 Lattice Constants: 3.13565515212 5.39324035826 [ { "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" [ "W" "W" ] } "a" { "source-value" 3.1356551521181943 "source-unit" "angstrom" } "c" { "source-value" 5.3932403582576045 "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" 53.82873999582085 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 3.1356551521181943 "source-unit" "angstrom" } "c" { "source-value" 5.3932403582576045 "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" } } ]