Element = Lattice = Model = Element: As 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: -30.565585 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.35019662] Tmp Energy: -30.5655852358 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -30.565585 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.35019664] Tmp Energy: -30.5655852358 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -30.565585 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.35019665] Tmp Energy: -30.5655852358 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -30.565585 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.35019665] Tmp Energy: -30.5655852358 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -30.565585 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.35019664] Tmp Energy: -30.5655852358 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3501966521143913, 3.0702840495347026] Optimization terminated successfully. Current function value: -31.054767 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.30335422 3.96170573] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3501966521143913, 3.262176802630621] Optimization terminated successfully. Current function value: -31.054767 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.30335426 3.96170569] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3501966521143913, 3.45406955572654] Optimization terminated successfully. Current function value: -31.054767 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.30335423 3.9617057 ] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3501966521143913, 3.6459623088224586] Optimization terminated successfully. Current function value: -31.054767 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.30335426 3.96170573] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3501966521143913, 3.8378550619183778] Optimization terminated successfully. Current function value: -31.054767 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.30335424 3.96170575] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3501966521143913, 4.0297478150142965] Optimization terminated successfully. Current function value: -31.054767 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.30335425 3.96170575] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3501966521143913, 4.221640568110216] Optimization terminated successfully. Current function value: -31.054767 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.30335426 3.96170569] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3501966521143913, 4.413533321206134] Optimization terminated successfully. Current function value: -31.054767 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.30335425 3.96170577] Tmp Energy: -31.0547671683 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3501966521143913, 4.605426074302053] Optimization terminated successfully. Current function value: -31.054767 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.30335425 3.96170575] Tmp Energy: -31.0547671683 -------- Lattice Constants: [2.30335426 3.96170573] Energy: -31.0547671683 Lattice Constants: 2.30335425512 3.96170572789 [ { "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" [ "As" "As" ] } "a" { "source-value" 2.303354255121941 "source-unit" "angstrom" } "c" { "source-value" 3.9617057278907906 "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" 31.05476716831366 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "As" "As" ] } "a" { "source-value" 2.303354255121941 "source-unit" "angstrom" } "c" { "source-value" 3.9617057278907906 "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" } } ]