Element = Lattice = Model = Element: Pt Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_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: -5.764682 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.79436212] Tmp Energy: -5.76468229218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.764682 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.79436209] Tmp Energy: -5.76468229218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.764682 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.7943621] Tmp Energy: -5.76468229218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.764682 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.79436206] Tmp Energy: -5.76468229218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.764682 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.79436211] Tmp Energy: -5.76468229218 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7943621074780811, 3.6505393706077571] Optimization terminated successfully. Current function value: -5.779510 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.74726484 4.70894854] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7943621074780811, 3.8786980812707417] Optimization terminated successfully. Current function value: -5.779510 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.7472648 4.70894861] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7943621074780811, 4.1068567919337271] Optimization terminated successfully. Current function value: -5.779510 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.74726485 4.70894855] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7943621074780811, 4.3350155025967112] Optimization terminated successfully. Current function value: -5.779510 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.74726488 4.7089484 ] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7943621074780811, 4.5631742132596962] Optimization terminated successfully. Current function value: -5.779510 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 2.74726486 4.70894851] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7943621074780811, 4.7913329239226812] Optimization terminated successfully. Current function value: -5.779510 Iterations: 65 Function evaluations: 148 Tmp Lattice Constants: [ 2.74726484 4.70894869] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7943621074780811, 5.0194916345856662] Optimization terminated successfully. Current function value: -5.779510 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 2.74726483 4.70894865] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7943621074780811, 5.2476503452486503] Optimization terminated successfully. Current function value: -5.779510 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.74726483 4.7089485 ] Tmp Energy: -5.77951024605 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7943621074780811, 5.4758090559116352] Optimization terminated successfully. Current function value: -5.779510 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [ 2.74726483 4.70894853] Tmp Energy: -5.77951024605 -------- Lattice Constants: [ 2.74726483 4.7089485 ] Energy: -5.77951024605 Lattice Constants: 2.74726483452 4.70894849839 [ { "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" 2.7472648345165145 "source-unit" "angstrom" } "c" { "source-value" 4.7089484983874152 "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" 5.7795102460463861 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7472648345165145 "source-unit" "angstrom" } "c" { "source-value" 4.7089484983874152 "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" } } ]