Element = Lattice = Model = Element: Ar Lattice: hcp Model: LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_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: -0.086534 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.71168649] Tmp Energy: -0.08653448944691504 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.086534 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.71168652] Tmp Energy: -0.08653448944691508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.086534 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.7116865] Tmp Energy: -0.08653448944691516 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.086534 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.71168648] Tmp Energy: -0.08653448944691544 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.086534 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.71168652] Tmp Energy: -0.08653448944691523 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.711686484387614, 4.848926918365022] Optimization terminated successfully. Current function value: -0.086534 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.71166182 6.0612393 ] Tmp Energy: -0.08653448959610079 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.711686484387614, 5.151984850762835] Optimization terminated successfully. Current function value: -0.086534 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.71166183 6.06123934] Tmp Energy: -0.08653448959610098 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.711686484387614, 5.455042783160649] Optimization terminated successfully. Current function value: -0.086534 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.71166183 6.0612393 ] Tmp Energy: -0.08653448959610067 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.711686484387614, 5.758100715558463] Optimization terminated successfully. Current function value: -0.086534 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.71166186 6.06123923] Tmp Energy: -0.0865344895961008 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.711686484387614, 6.061158647956277] Optimization terminated successfully. Current function value: -0.086534 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.71166185 6.06123924] Tmp Energy: -0.08653448959610083 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.711686484387614, 6.364216580354091] Optimization terminated successfully. Current function value: -0.086534 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [3.71166182 6.06123926] Tmp Energy: -0.08653448959610086 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.711686484387614, 6.667274512751905] Optimization terminated successfully. Current function value: -0.086534 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.71166181 6.0612393 ] Tmp Energy: -0.0865344895961008 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.711686484387614, 6.970332445149718] Optimization terminated successfully. Current function value: -0.086534 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [3.71166184 6.06123929] Tmp Energy: -0.08653448959610108 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.711686484387614, 7.273390377547532] Optimization terminated successfully. Current function value: -0.086534 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.71166184 6.06123924] Tmp Energy: -0.08653448959610067 -------- Lattice Constants: [3.71166184 6.06123929] Energy: -0.08653448959610108 Lattice Constants: 3.711661843724161 6.0612392872392515 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.711661843724161 "source-unit" "angstrom" } "c" { "source-value" 6.0612392872392515 "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" 0.08653448959610108 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.711661843724161 "source-unit" "angstrom" } "c" { "source-value" 6.0612392872392515 "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" } } ]