Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_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: -3.532151 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.55382886] Tmp Energy: -3.532151063393485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55382886] Tmp Energy: -3.532151063393483 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.532151 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.55382881] Tmp Energy: -3.5321510633934823 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.532151 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.55382883] Tmp Energy: -3.5321510633934885 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.532151 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.55382882] Tmp Energy: -3.532151063393475 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5538288326351894, 3.3363080161940455] Optimization terminated successfully. Current function value: -3.532178 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.5561044 4.16238401] Tmp Energy: -3.5321782468432246 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5538288326351894, 3.544827267206173] Optimization terminated successfully. Current function value: -3.532178 Iterations: 65 Function evaluations: 150 Tmp Lattice Constants: [2.55610438 4.16238405] Tmp Energy: -3.5321782468432255 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5538288326351894, 3.753346518218301] Optimization terminated successfully. Current function value: -3.532178 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.55610437 4.16238407] Tmp Energy: -3.5321782468432246 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5538288326351894, 3.9618657692304287] Optimization terminated successfully. Current function value: -3.532178 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.55610438 4.16238408] Tmp Energy: -3.532178246843223 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5538288326351894, 4.1703850202425565] Optimization terminated successfully. Current function value: -3.532178 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.55610438 4.16238399] Tmp Energy: -3.5321782468432246 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5538288326351894, 4.378904271254685] Optimization terminated successfully. Current function value: -3.532178 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.5561044 4.16238398] Tmp Energy: -3.5321782468432223 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5538288326351894, 4.587423522266812] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.55610437 4.16238402] Tmp Energy: -3.5321782468432232 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5538288326351894, 4.79594277327894] Optimization terminated successfully. Current function value: -3.532178 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.55610438 4.16238402] Tmp Energy: -3.5321782468432255 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5538288326351894, 5.004462024291068] Optimization terminated successfully. Current function value: -3.532178 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.55610438 4.16238405] Tmp Energy: -3.5321782468432255 -------- Lattice Constants: [2.55610438 4.16238405] Energy: -3.5321782468432255 Lattice Constants: 2.5561043831929364 4.1623840457573245 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5561043831929364 "source-unit" "angstrom" } "c" { "source-value" 4.1623840457573245 "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" 3.5321782468432255 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5561043831929364 "source-unit" "angstrom" } "c" { "source-value" 4.1623840457573245 "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" } } ]