Element = Lattice = Model = Element: W 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: -57.156114 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.15112357] Tmp Energy: -57.15611391013182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -57.156114 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.15112358] Tmp Energy: -57.15611391013177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -57.156114 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.1511236] Tmp Energy: -57.15611391013186 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -57.156114 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [3.15112361] Tmp Energy: -57.156113910131886 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -57.156114 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [3.15112357] Tmp Energy: -57.15611391013191 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.151123574911617, 4.1166105999937415] Optimization terminated successfully. Current function value: -57.156114 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.15110263 5.14583169] Tmp Energy: -57.15611400859294 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.151123574911617, 4.37389876249335] Optimization terminated successfully. Current function value: -57.156114 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [3.15110262 5.14583173] Tmp Energy: -57.15611400859298 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.151123574911617, 4.631186924992959] Optimization terminated successfully. Current function value: -57.156114 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.15110263 5.14583168] Tmp Energy: -57.1561140085929 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.151123574911617, 4.8884750874925675] Optimization terminated successfully. Current function value: -57.156114 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.15110263 5.14583177] Tmp Energy: -57.15611400859277 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.151123574911617, 5.145763249992177] Optimization terminated successfully. Current function value: -57.156114 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.15110264 5.1458317 ] Tmp Energy: -57.15611400859303 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.151123574911617, 5.403051412491786] Optimization terminated successfully. Current function value: -57.156114 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.15110265 5.14583166] Tmp Energy: -57.156114008592816 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.151123574911617, 5.660339574991395] Optimization terminated successfully. Current function value: -57.156114 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [3.15110262 5.14583174] Tmp Energy: -57.15611400859304 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.151123574911617, 5.917627737491003] Optimization terminated successfully. Current function value: -57.156114 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.15110264 5.14583179] Tmp Energy: -57.15611400859283 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.151123574911617, 6.174915899990612] Optimization terminated successfully. Current function value: -57.156114 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.15110265 5.1458317 ] Tmp Energy: -57.15611400859294 -------- Lattice Constants: [3.15110262 5.14583174] Energy: -57.15611400859304 Lattice Constants: 3.1511026230404857 5.145831739973643 [ { "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" 3.1511026230404857 "source-unit" "angstrom" } "c" { "source-value" 5.145831739973643 "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" 57.15611400859304 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 3.1511026230404857 "source-unit" "angstrom" } "c" { "source-value" 5.145831739973643 "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" } } ]