Element = Lattice = Model = Element: Sb 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: -25.716340 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.70374528] Tmp Energy: -25.71633985447896 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -25.716340 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [2.70374528] Tmp Energy: -25.716339854478964 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -25.716340 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.70374529] Tmp Energy: -25.716339854478974 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -25.716340 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.70374529] Tmp Energy: -25.716339854478903 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -25.716340 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.7037453] Tmp Energy: -25.71633985447888 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7037452870281413, 3.5321580520926896] Optimization terminated successfully. Current function value: -25.716340 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.70372729 4.41525628] Tmp Energy: -25.71633989877966 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7037452870281413, 3.7529179303484823] Optimization terminated successfully. Current function value: -25.716340 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [2.70372733 4.41525627] Tmp Energy: -25.716339898779573 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7037452870281413, 3.9736778086042754] Optimization terminated successfully. Current function value: -25.716340 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.70372728 4.41525627] Tmp Energy: -25.71633989877954 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7037452870281413, 4.194437686860068] Optimization terminated successfully. Current function value: -25.716340 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.7037273 4.41525622] Tmp Energy: -25.716339898779545 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7037452870281413, 4.415197565115862] Optimization terminated successfully. Current function value: -25.716340 Iterations: 64 Function evaluations: 146 Tmp Lattice Constants: [2.7037273 4.41525624] Tmp Energy: -25.716339898779594 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7037452870281413, 4.635957443371655] Optimization terminated successfully. Current function value: -25.716340 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.70372732 4.41525624] Tmp Energy: -25.716339898779662 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7037452870281413, 4.856717321627448] Optimization terminated successfully. Current function value: -25.716340 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [2.70372731 4.41525622] Tmp Energy: -25.7163398987796 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7037452870281413, 5.077477199883241] Optimization terminated successfully. Current function value: -25.716340 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.70372732 4.41525622] Tmp Energy: -25.71633989877956 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7037452870281413, 5.298237078139034] Optimization terminated successfully. Current function value: -25.716340 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.70372733 4.41525628] Tmp Energy: -25.716339898779644 -------- Lattice Constants: [2.70372732 4.41525624] Energy: -25.716339898779662 Lattice Constants: 2.7037273164537745 4.415256239420625 [ { "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" [ "Sb" "Sb" ] } "a" { "source-value" 2.7037273164537745 "source-unit" "angstrom" } "c" { "source-value" 4.415256239420625 "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" 25.716339898779662 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sb" "Sb" ] } "a" { "source-value" 2.7037273164537745 "source-unit" "angstrom" } "c" { "source-value" 4.415256239420625 "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" } } ]