Element = Lattice = Model = Element: Ne Lattice: hcp Model: LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_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: -0.023891 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.00124334] Tmp Energy: -0.023890636185132725 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.023891 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.00124334] Tmp Energy: -0.023890636185132708 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.023891 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.0012433] Tmp Energy: -0.023890636185132756 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.023891 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.00124333] Tmp Energy: -0.02389063618513271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.023891 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.00124333] Tmp Energy: -0.02389063618513275 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0012433044612408, 3.9208078345997337] Optimization terminated successfully. Current function value: -0.023891 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [3.00070649 4.90276408] Tmp Energy: -0.023890667136641897 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0012433044612408, 4.165858324262217] Optimization terminated successfully. Current function value: -0.023891 Iterations: 82 Function evaluations: 171 Tmp Lattice Constants: [3.00070649 4.90276409] Tmp Energy: -0.023890667136641893 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0012433044612408, 4.4109088139247] Optimization terminated successfully. Current function value: -0.023891 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.00070647 4.90276405] Tmp Energy: -0.02389066713664185 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0012433044612408, 4.655959303587183] Optimization terminated successfully. Current function value: -0.023891 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [3.0007065 4.90276407] Tmp Energy: -0.023890667136641876 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0012433044612408, 4.901009793249667] Optimization terminated successfully. Current function value: -0.023891 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.00070651 4.90276408] Tmp Energy: -0.023890667136641862 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0012433044612408, 5.146060282912151] Optimization terminated successfully. Current function value: -0.023891 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.0007065 4.9027641] Tmp Energy: -0.02389066713664188 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0012433044612408, 5.391110772574634] Optimization terminated successfully. Current function value: -0.023891 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.00070647 4.90276416] Tmp Energy: -0.023890667136641876 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0012433044612408, 5.636161262237117] Optimization terminated successfully. Current function value: -0.023891 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [3.00070647 4.90276406] Tmp Energy: -0.023890667136641845 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0012433044612408, 5.8812117518996] Optimization terminated successfully. Current function value: -0.023891 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.00070648 4.90276409] Tmp Energy: -0.023890667136641883 -------- Lattice Constants: [3.00070649 4.90276408] Energy: -0.023890667136641897 Lattice Constants: 3.00070649461691 4.902764076950029 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 3.00070649461691 "source-unit" "angstrom" } "c" { "source-value" 4.902764076950029 "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" 0.023890667136641897 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 3.00070649461691 "source-unit" "angstrom" } "c" { "source-value" 4.902764076950029 "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" } } ]