Element = Lattice = Model = Element: W Lattice: hcp Model: Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_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: -8.416888 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.90601201] Tmp Energy: -8.416887992789421 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.416888 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.90601201] Tmp Energy: -8.416887992789507 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.416888 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.90601198] Tmp Energy: -8.416887992789297 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.416888 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.9060121] Tmp Energy: -8.416887992789631 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.416888 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.90601214] Tmp Energy: -8.416887992789333 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.906012096023187, 3.7963983048600753] Optimization terminated successfully. Current function value: -8.420216 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.8879479 4.81126082] Tmp Energy: -8.420216462356636 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.906012096023187, 4.03367319891383] Optimization terminated successfully. Current function value: -8.420216 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.88794794 4.81126071] Tmp Energy: -8.420216462356631 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.906012096023187, 4.2709480929675845] Optimization terminated successfully. Current function value: -8.420216 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.88794791 4.81126075] Tmp Energy: -8.42021646235664 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.906012096023187, 4.508222987021339] Optimization terminated successfully. Current function value: -8.420216 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.88794788 4.81126087] Tmp Energy: -8.420216462356636 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.906012096023187, 4.745497881075094] Optimization terminated successfully. Current function value: -8.420216 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.8879479 4.81126082] Tmp Energy: -8.420216462356636 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.906012096023187, 4.982772775128849] Optimization terminated successfully. Current function value: -8.420216 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.88794791 4.81126078] Tmp Energy: -8.420216462356645 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.906012096023187, 5.220047669182604] Optimization terminated successfully. Current function value: -8.420216 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.8879479 4.81126083] Tmp Energy: -8.420216462356638 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.906012096023187, 5.457322563236358] Optimization terminated successfully. Current function value: -8.420216 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.88794789 4.81126086] Tmp Energy: -8.420216462356642 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.906012096023187, 5.694597457290112] Optimization terminated successfully. Current function value: -8.420216 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.8879479 4.8112608] Tmp Energy: -8.420216462356638 -------- Lattice Constants: [2.88794791 4.81126078] Energy: -8.420216462356645 Lattice Constants: 2.887947912979354 4.811260775816052 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.887947912979354 "source-unit" "angstrom" } "c" { "source-value" 4.811260775816052 "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" 8.420216462356645 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.887947912979354 "source-unit" "angstrom" } "c" { "source-value" 4.811260775816052 "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" } } ]