Element = Lattice = Model = Element: Pd 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: -3.900941 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.74239026] Tmp Energy: -3.900941341742386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.900941 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.74239029] Tmp Energy: -3.900941341742391 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.900941 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.74239028] Tmp Energy: -3.900941341742389 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.900941 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.74239027] Tmp Energy: -3.900941341742394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.900941 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.7423903] Tmp Energy: -3.9009413417423877 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7423902666545468, 3.58264364206866] Optimization terminated successfully. Current function value: -3.900945 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.74320733 4.4756848 ] Tmp Energy: -3.900944886992385 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7423902666545468, 3.806558869697951] Optimization terminated successfully. Current function value: -3.900945 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.74320733 4.47568461] Tmp Energy: -3.9009448869923755 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7423902666545468, 4.030474097327242] Optimization terminated successfully. Current function value: -3.900945 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.74320733 4.47568478] Tmp Energy: -3.9009448869923804 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7423902666545468, 4.254389324956533] Optimization terminated successfully. Current function value: -3.900945 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.7432073 4.47568475] Tmp Energy: -3.9009448869923764 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7423902666545468, 4.478304552585825] Optimization terminated successfully. Current function value: -3.900945 Iterations: 68 Function evaluations: 140 Tmp Lattice Constants: [2.7432073 4.47568475] Tmp Energy: -3.9009448869923835 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7423902666545468, 4.702219780215116] Optimization terminated successfully. Current function value: -3.900945 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.74320735 4.47568477] Tmp Energy: -3.9009448869923817 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7423902666545468, 4.926135007844407] Optimization terminated successfully. Current function value: -3.900945 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.74320731 4.47568477] Tmp Energy: -3.900944886992387 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7423902666545468, 5.150050235473698] Optimization terminated successfully. Current function value: -3.900945 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.74320733 4.47568479] Tmp Energy: -3.9009448869923906 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7423902666545468, 5.37396546310299] Optimization terminated successfully. Current function value: -3.900945 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [2.74320732 4.47568486] Tmp Energy: -3.900944886992387 -------- Lattice Constants: [2.74320733 4.47568479] Energy: -3.9009448869923906 Lattice Constants: 2.7432073261633834 4.47568478752309 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.7432073261633834 "source-unit" "angstrom" } "c" { "source-value" 4.47568478752309 "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" 3.9009448869923906 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7432073261633834 "source-unit" "angstrom" } "c" { "source-value" 4.47568478752309 "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" } } ]