Element = Lattice = Model = Element: Bi 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: -17.319229 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.87880588] Tmp Energy: -17.319228985006745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.319229 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.87880592] Tmp Energy: -17.319228985006642 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.319229 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.87880588] Tmp Energy: -17.31922898500673 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.319229 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.87880587] Tmp Energy: -17.319228985006674 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.319229 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.87880592] Tmp Energy: -17.319228985006628 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.878805875778201, 3.760856247564079] Optimization terminated successfully. Current function value: -17.319229 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.87878675 4.70113283] Tmp Energy: -17.31922901484194 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.878805875778201, 3.9959097630368334] Optimization terminated successfully. Current function value: -17.319229 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [2.87878675 4.70113284] Tmp Energy: -17.31922901484198 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.878805875778201, 4.230963278509589] Optimization terminated successfully. Current function value: -17.319229 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.87878677 4.70113284] Tmp Energy: -17.31922901484195 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.878805875778201, 4.466016793982344] Optimization terminated successfully. Current function value: -17.319229 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.87878675 4.70113285] Tmp Energy: -17.319229014841937 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.878805875778201, 4.7010703094550985] Optimization terminated successfully. Current function value: -17.319229 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.87878675 4.70113282] Tmp Energy: -17.319229014841962 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.878805875778201, 4.936123824927853] Optimization terminated successfully. Current function value: -17.319229 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [2.87878675 4.70113273] Tmp Energy: -17.319229014841888 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.878805875778201, 5.171177340400609] Optimization terminated successfully. Current function value: -17.319229 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.87878674 4.70113287] Tmp Energy: -17.31922901484195 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.878805875778201, 5.406230855873363] Optimization terminated successfully. Current function value: -17.319229 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.87878675 4.70113282] Tmp Energy: -17.31922901484194 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.878805875778201, 5.641284371346118] Optimization terminated successfully. Current function value: -17.319229 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.87878673 4.70113287] Tmp Energy: -17.31922901484192 -------- Lattice Constants: [2.87878675 4.70113284] Energy: -17.31922901484198 Lattice Constants: 2.8787867464536605 4.701132841243211 [ { "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" [ "Bi" "Bi" ] } "a" { "source-value" 2.8787867464536605 "source-unit" "angstrom" } "c" { "source-value" 4.701132841243211 "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" 17.31922901484198 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Bi" "Bi" ] } "a" { "source-value" 2.8787867464536605 "source-unit" "angstrom" } "c" { "source-value" 4.701132841243211 "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" } } ]