Element = Lattice = Model = Element: Tm 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: -4.022425 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.75241835] Tmp Energy: -4.02242517333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.022425 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.75241836] Tmp Energy: -4.02242517333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.022425 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.75241837] Tmp Energy: -4.02242517333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.022425 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.75241836] Tmp Energy: -4.02242517333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.022425 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.75241837] Tmp Energy: -4.02242517333 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.75241837115027, 4.902138832407332] Optimization terminated successfully. Current function value: -4.086801 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.67762789 6.32541842] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.75241837115027, 5.2085225094327905] Optimization terminated successfully. Current function value: -4.086801 Iterations: 82 Function evaluations: 170 Tmp Lattice Constants: [3.67762792 6.3254185 ] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.75241837115027, 5.514906186458249] Optimization terminated successfully. Current function value: -4.086801 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.6776279 6.32541847] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.75241837115027, 5.821289863483707] Optimization terminated successfully. Current function value: -4.086801 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.67762788 6.32541844] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.75241837115027, 6.127673540509165] Optimization terminated successfully. Current function value: -4.086801 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.67762789 6.32541842] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.75241837115027, 6.434057217534623] Optimization terminated successfully. Current function value: -4.086801 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.67762791 6.32541845] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.75241837115027, 6.740440894560082] Optimization terminated successfully. Current function value: -4.086801 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.67762792 6.32541845] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.75241837115027, 7.04682457158554] Optimization terminated successfully. Current function value: -4.086801 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.67762794 6.32541838] Tmp Energy: -4.08680141187 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.75241837115027, 7.353208248610998] Optimization terminated successfully. Current function value: -4.086801 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.67762792 6.32541844] Tmp Energy: -4.08680141187 -------- Lattice Constants: [3.67762792 6.32541845] Energy: -4.08680141187 Lattice Constants: 3.6776279195 6.32541844536 [ { "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" [ "Tm" "Tm" ] } "a" { "source-value" 3.677627919504183 "source-unit" "angstrom" } "c" { "source-value" 6.325418445360373 "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" 4.086801411871009 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tm" "Tm" ] } "a" { "source-value" 3.677627919504183 "source-unit" "angstrom" } "c" { "source-value" 6.325418445360373 "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" } } ]