Element = Lattice = Model = Element: Sr 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: -1.033721 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.85116621] Tmp Energy: -1.03372145817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.033721 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.85116623] Tmp Energy: -1.03372145817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.033721 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.8511662] Tmp Energy: -1.03372145817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.033721 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.85116623] Tmp Energy: -1.03372145817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.033721 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.85116619] Tmp Energy: -1.03372145817 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8511662036180496, 5.031142460541678] Optimization terminated successfully. Current function value: -1.050265 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.77440759 6.4918768 ] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8511662036180496, 5.345588864325532] Optimization terminated successfully. Current function value: -1.050265 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.77440756 6.49187684] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8511662036180496, 5.660035268109388] Optimization terminated successfully. Current function value: -1.050265 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.77440758 6.49187681] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8511662036180496, 5.974481671893241] Optimization terminated successfully. Current function value: -1.050265 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.77440759 6.4918768 ] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8511662036180496, 6.288928075677097] Optimization terminated successfully. Current function value: -1.050265 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.77440756 6.49187688] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8511662036180496, 6.603374479460952] Optimization terminated successfully. Current function value: -1.050265 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [3.77440759 6.49187682] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8511662036180496, 6.917820883244807] Optimization terminated successfully. Current function value: -1.050265 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.77440759 6.49187687] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8511662036180496, 7.232267287028661] Optimization terminated successfully. Current function value: -1.050265 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.77440759 6.49187693] Tmp Energy: -1.05026549007 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8511662036180496, 7.546713690812516] Optimization terminated successfully. Current function value: -1.050265 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.77440758 6.49187677] Tmp Energy: -1.05026549007 -------- Lattice Constants: [3.77440759 6.4918768 ] Energy: -1.05026549007 Lattice Constants: 3.77440758642 6.49187680153 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 3.7744075864230737 "source-unit" "angstrom" } "c" { "source-value" 6.491876801531097 "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" 1.0502654900736828 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 3.7744075864230737 "source-unit" "angstrom" } "c" { "source-value" 6.491876801531097 "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" } } ]