Element = Lattice = Model = Element: At 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: -10.693918 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.96243553] Tmp Energy: -10.6939179121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.693918 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.96243556] Tmp Energy: -10.6939179121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.693918 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.96243556] Tmp Energy: -10.6939179121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.693918 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.96243554] Tmp Energy: -10.6939179121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.693918 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.96243553] Tmp Energy: -10.6939179121 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.962435530871156, 3.870109571480179] Optimization terminated successfully. Current function value: -10.865067 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.90339046 4.99375139] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.962435530871156, 4.11199141969769] Optimization terminated successfully. Current function value: -10.865067 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.90339045 4.99375141] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.962435530871156, 4.353873267915201] Optimization terminated successfully. Current function value: -10.865067 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.90339045 4.99375143] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.962435530871156, 4.595755116132712] Optimization terminated successfully. Current function value: -10.865067 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.90339047 4.99375142] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.962435530871156, 4.8376369643502235] Optimization terminated successfully. Current function value: -10.865067 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.90339045 4.99375139] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.962435530871156, 5.079518812567735] Optimization terminated successfully. Current function value: -10.865067 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.90339045 4.99375139] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.962435530871156, 5.321400660785247] Optimization terminated successfully. Current function value: -10.865067 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.90339046 4.99375141] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.962435530871156, 5.5632825090027564] Optimization terminated successfully. Current function value: -10.865067 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [2.90339043 4.9937514 ] Tmp Energy: -10.8650669803 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.962435530871156, 5.805164357220268] Optimization terminated successfully. Current function value: -10.865067 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.90339047 4.99375142] Tmp Energy: -10.8650669803 -------- Lattice Constants: [2.90339045 4.99375143] Energy: -10.8650669803 Lattice Constants: 2.90339044846 4.99375142729 [ { "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" [ "At" "At" ] } "a" { "source-value" 2.903390448462151 "source-unit" "angstrom" } "c" { "source-value" 4.993751427289887 "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" 10.86506698027795 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "At" "At" ] } "a" { "source-value" 2.903390448462151 "source-unit" "angstrom" } "c" { "source-value" 4.993751427289887 "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" } } ]