Element = Lattice = Model = Element: Kr Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Kr__MO_984281096460_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: -0.107985 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.04601851] Tmp Energy: -0.107984827288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.107985 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.04601848] Tmp Energy: -0.107984827288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.107985 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.04601848] Tmp Energy: -0.107984827288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.107985 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.04601852] Tmp Energy: -0.107984827288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.107985 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.04601848] Tmp Energy: -0.107984827288 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.0460185050964395, 5.285696441250483] Optimization terminated successfully. Current function value: -0.109711 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.96504477 6.81976747] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.0460185050964395, 5.616052468828638] Optimization terminated successfully. Current function value: -0.109711 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.96504474 6.81976754] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.0460185050964395, 5.946408496406794] Optimization terminated successfully. Current function value: -0.109711 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [3.96504478 6.81976749] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.0460185050964395, 6.276764523984948] Optimization terminated successfully. Current function value: -0.109711 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.96504479 6.81976742] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.0460185050964395, 6.607120551563104] Optimization terminated successfully. Current function value: -0.109711 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [3.96504474 6.81976751] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.0460185050964395, 6.93747657914126] Optimization terminated successfully. Current function value: -0.109711 Iterations: 64 Function evaluations: 147 Tmp Lattice Constants: [3.9650448 6.81976753] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.0460185050964395, 7.267832606719415] Optimization terminated successfully. Current function value: -0.109711 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [3.96504476 6.81976757] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.0460185050964395, 7.598188634297569] Optimization terminated successfully. Current function value: -0.109711 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [3.96504477 6.81976741] Tmp Energy: -0.109710662257 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.0460185050964395, 7.9285446618757245] Optimization terminated successfully. Current function value: -0.109711 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.96504478 6.81976754] Tmp Energy: -0.109710662257 -------- Lattice Constants: [3.96504474 6.81976751] Energy: -0.109710662257 Lattice Constants: 3.96504474431 6.81976750656 [ { "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" [ "Kr" "Kr" ] } "a" { "source-value" 3.9650447443130687 "source-unit" "angstrom" } "c" { "source-value" 6.8197675065573815 "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" 0.10971066225656037 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.9650447443130687 "source-unit" "angstrom" } "c" { "source-value" 6.8197675065573815 "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" } } ]