Element = Lattice = Model = Element: Re 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: -34.261433 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.98217622] Tmp Energy: -34.261433454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -34.261433 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.98217622] Tmp Energy: -34.261433454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -34.261433 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.98217622] Tmp Energy: -34.261433454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -34.261433 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.98217627] Tmp Energy: -34.261433454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -34.261433 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.98217622] Tmp Energy: -34.261433454 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.982176219113171, 3.895898698607804] Optimization terminated successfully. Current function value: -34.809765 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.92273767 5.02702812] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.982176219113171, 4.1393923672707915] Optimization terminated successfully. Current function value: -34.809765 Iterations: 79 Function evaluations: 159 Tmp Lattice Constants: [2.92273768 5.02702814] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.982176219113171, 4.38288603593378] Optimization terminated successfully. Current function value: -34.809765 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.92273769 5.02702812] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.982176219113171, 4.626379704596767] Optimization terminated successfully. Current function value: -34.809765 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.9227377 5.02702813] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.982176219113171, 4.869873373259755] Optimization terminated successfully. Current function value: -34.809765 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.92273772 5.02702813] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.982176219113171, 5.113367041922743] Optimization terminated successfully. Current function value: -34.809765 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.92273768 5.02702818] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.982176219113171, 5.356860710585731] Optimization terminated successfully. Current function value: -34.809765 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.92273771 5.02702802] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.982176219113171, 5.600354379248717] Optimization terminated successfully. Current function value: -34.809765 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.92273768 5.02702813] Tmp Energy: -34.8097646582 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.982176219113171, 5.843848047911705] Optimization terminated successfully. Current function value: -34.809765 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.9227377 5.0270281] Tmp Energy: -34.8097646582 -------- Lattice Constants: [2.92273768 5.02702814] Energy: -34.8097646582 Lattice Constants: 2.92273768345 5.02702814338 [ { "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" [ "Re" "Re" ] } "a" { "source-value" 2.9227376834543746 "source-unit" "angstrom" } "c" { "source-value" 5.027028143384561 "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" 34.809764658195434 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Re" "Re" ] } "a" { "source-value" 2.9227376834543746 "source-unit" "angstrom" } "c" { "source-value" 5.027028143384561 "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" } } ]