Element = Lattice = Model = Element: Pt Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_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: -5.849097 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.77324699] Tmp Energy: -5.849097439409811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.849097 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.77324697] Tmp Energy: -5.849097439409806 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.849097 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.77324696] Tmp Energy: -5.849097439409786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.849097 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.77324701] Tmp Energy: -5.849097439409804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.849097 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.77324701] Tmp Energy: -5.8490974394097925 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7732469931244865, 3.622954700726784] Optimization terminated successfully. Current function value: -5.849098 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.77306191 4.52930336] Tmp Energy: -5.849097637431209 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7732469931244865, 3.849389369522208] Optimization terminated successfully. Current function value: -5.849098 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.77306194 4.52930334] Tmp Energy: -5.8490976374312185 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7732469931244865, 4.0758240383176325] Optimization terminated successfully. Current function value: -5.849098 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.77306192 4.52930336] Tmp Energy: -5.849097637431221 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7732469931244865, 4.302258707113055] Optimization terminated successfully. Current function value: -5.849098 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.77306195 4.52930327] Tmp Energy: -5.849097637431208 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7732469931244865, 4.52869337590848] Optimization terminated successfully. Current function value: -5.849098 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.7730619 4.52930341] Tmp Energy: -5.849097637431216 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7732469931244865, 4.755128044703905] Optimization terminated successfully. Current function value: -5.849098 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [2.7730619 4.52930345] Tmp Energy: -5.849097637431211 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7732469931244865, 4.981562713499328] Optimization terminated successfully. Current function value: -5.849098 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.77306191 4.5293033 ] Tmp Energy: -5.849097637431214 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7732469931244865, 5.207997382294751] Optimization terminated successfully. Current function value: -5.849098 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.7730619 4.52930334] Tmp Energy: -5.849097637431214 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7732469931244865, 5.434432051090176] Optimization terminated successfully. Current function value: -5.849098 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [2.77306193 4.52930341] Tmp Energy: -5.849097637431208 -------- Lattice Constants: [2.77306192 4.52930336] Energy: -5.849097637431221 Lattice Constants: 2.7730619154116813 4.52930336346229 [ { "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" 2.7730619154116813 "source-unit" "angstrom" } "c" { "source-value" 4.52930336346229 "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" 5.849097637431221 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7730619154116813 "source-unit" "angstrom" } "c" { "source-value" 4.52930336346229 "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" } } ]