Element = Lattice = Model = Element: Pt Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 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: -5.850600 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.77269711] Tmp Energy: -5.850600082376473 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.850600 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.77269714] Tmp Energy: -5.850600082376475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.850600 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.77269711] Tmp Energy: -5.850600082376475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.850600 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.7726971] Tmp Energy: -5.850600082376468 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.850600 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.77269714] Tmp Energy: -5.8506000823764674 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.772697144642007, 3.6222363816772276] Optimization terminated successfully. Current function value: -5.850613 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.77420895 4.52294888] Tmp Energy: -5.850613423782595 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.772697144642007, 3.848626155532054] Optimization terminated successfully. Current function value: -5.850613 Iterations: 72 Function evaluations: 161 Tmp Lattice Constants: [2.77420897 4.52294882] Tmp Energy: -5.850613423782594 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.772697144642007, 4.075015929386881] Optimization terminated successfully. Current function value: -5.850613 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.77420896 4.52294878] Tmp Energy: -5.8506134237825975 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.772697144642007, 4.3014057032417075] Optimization terminated successfully. Current function value: -5.850613 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.77420896 4.52294884] Tmp Energy: -5.8506134237825975 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.772697144642007, 4.527795477096534] Optimization terminated successfully. Current function value: -5.850613 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.77420898 4.52294868] Tmp Energy: -5.850613423782587 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.772697144642007, 4.754185250951361] Optimization terminated successfully. Current function value: -5.850613 Iterations: 65 Function evaluations: 147 Tmp Lattice Constants: [2.77420902 4.52294868] Tmp Energy: -5.850613423782596 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.772697144642007, 4.980575024806188] Optimization terminated successfully. Current function value: -5.850613 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.774209 4.52294874] Tmp Energy: -5.8506134237825975 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.772697144642007, 5.206964798661014] Optimization terminated successfully. Current function value: -5.850613 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.77420898 4.5229488 ] Tmp Energy: -5.850613423782604 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.772697144642007, 5.4333545725158405] Optimization terminated successfully. Current function value: -5.850613 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.77420897 4.5229488 ] Tmp Energy: -5.850613423782588 -------- Lattice Constants: [2.77420898 4.5229488 ] Energy: -5.850613423782604 Lattice Constants: 2.774208981174219 4.522948796794715 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.774208981174219 "source-unit" "angstrom" } "c" { "source-value" 4.522948796794715 "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" 5.850613423782604 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.774208981174219 "source-unit" "angstrom" } "c" { "source-value" 4.522948796794715 "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" } } ]