Element = Lattice = Model = Element: Ag 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: -12.734124 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86368769] Tmp Energy: -12.7341243138 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -12.734124 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86368769] Tmp Energy: -12.7341243138 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -12.734124 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86368771] Tmp Energy: -12.7341243138 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -12.734124 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.86368769] Tmp Energy: -12.7341243138 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -12.734124 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.86368767] Tmp Energy: -12.7341243138 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8636876940494416, 3.7411059376578772] Optimization terminated successfully. Current function value: -12.937926 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.80661074 4.82729304] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8636876940494416, 3.974925058761494] Optimization terminated successfully. Current function value: -12.937926 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.80661075 4.82729302] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8636876940494416, 4.2087441798651115] Optimization terminated successfully. Current function value: -12.937926 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.80661076 4.82729302] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8636876940494416, 4.442563300968729] Optimization terminated successfully. Current function value: -12.937926 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.80661075 4.82729305] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8636876940494416, 4.676382422072346] Optimization terminated successfully. Current function value: -12.937926 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.80661075 4.82729303] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8636876940494416, 4.910201543175964] Optimization terminated successfully. Current function value: -12.937926 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.80661077 4.82729305] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8636876940494416, 5.144020664279581] Optimization terminated successfully. Current function value: -12.937926 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.80661075 4.8272931 ] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8636876940494416, 5.377839785383197] Optimization terminated successfully. Current function value: -12.937926 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.80661076 4.827293 ] Tmp Energy: -12.9379256181 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8636876940494416, 5.611658906486816] Optimization terminated successfully. Current function value: -12.937926 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.80661077 4.82729303] Tmp Energy: -12.9379256181 -------- Lattice Constants: [2.80661077 4.82729303] Energy: -12.9379256181 Lattice Constants: 2.8066107662 4.82729303158 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.806610766197114 "source-unit" "angstrom" } "c" { "source-value" 4.8272930315785505 "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" 12.937925618057216 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.806610766197114 "source-unit" "angstrom" } "c" { "source-value" 4.8272930315785505 "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" } } ]