Element = Lattice = Model = Element: Au Lattice: hcp Model: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 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: -3.903893 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [2.90671079] Tmp Energy: -3.903893337354173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.903893 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [2.90671077] Tmp Energy: -3.9038933373542104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.903893 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.90671051] Tmp Energy: -3.9038933373540883 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.903893 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.90671077] Tmp Energy: -3.9038933373542317 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.903893 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.90671091] Tmp Energy: -3.9038933373541322 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9067107737064366, 3.7973110535633454] Optimization terminated successfully. Current function value: -3.906358 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.94949737 4.66191768] Tmp Energy: -3.9063580186499984 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9067107737064366, 4.034642994411054] Optimization terminated successfully. Current function value: -3.906358 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.94949734 4.66191769] Tmp Energy: -3.9063580186499993 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9067107737064366, 4.271974935258764] Optimization terminated successfully. Current function value: -3.906358 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.94949732 4.66191765] Tmp Energy: -3.906358018649999 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9067107737064366, 4.509306876106472] Optimization terminated successfully. Current function value: -3.906358 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.94949737 4.66191767] Tmp Energy: -3.9063580186499984 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9067107737064366, 4.7466388169541816] Optimization terminated successfully. Current function value: -3.906358 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [2.94949733 4.66191763] Tmp Energy: -3.906358018650001 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9067107737064366, 4.983970757801891] Optimization terminated successfully. Current function value: -3.906358 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.94949733 4.66191766] Tmp Energy: -3.9063580186499993 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9067107737064366, 5.2213026986496] Optimization terminated successfully. Current function value: -3.906358 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.94949735 4.66191762] Tmp Energy: -3.9063580186499975 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9067107737064366, 5.458634639497308] Optimization terminated successfully. Current function value: -3.906358 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.94949731 4.66191769] Tmp Energy: -3.906358018649999 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9067107737064366, 5.695966580345018] Optimization terminated successfully. Current function value: -3.906358 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.94949736 4.66191772] Tmp Energy: -3.9063580186499993 -------- Lattice Constants: [2.94949733 4.66191763] Energy: -3.906358018650001 Lattice Constants: 2.949497330508496 4.661917630995875 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.949497330508496 "source-unit" "angstrom" } "c" { "source-value" 4.661917630995875 "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" 3.906358018650001 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.949497330508496 "source-unit" "angstrom" } "c" { "source-value" 4.661917630995875 "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" } } ]