Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_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: -3.536559 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.56110439] Tmp Energy: -3.536559415649614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.536559 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.56110438] Tmp Energy: -3.536559415649635 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.536559 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.56110436] Tmp Energy: -3.5365594156496227 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.536559 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56110438] Tmp Energy: -3.5365594156496485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.536559 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.56110446] Tmp Energy: -3.536559415649598 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5611043795943256, 3.345812750940467] Optimization terminated successfully. Current function value: -3.536605 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.55826549 4.19147191] Tmp Energy: -3.536604976560748 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5611043795943256, 3.554926047874246] Optimization terminated successfully. Current function value: -3.536605 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.55826551 4.19147187] Tmp Energy: -3.5366049765607475 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5611043795943256, 3.764039344808025] Optimization terminated successfully. Current function value: -3.536605 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.55826549 4.19147189] Tmp Energy: -3.5366049765607483 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5611043795943256, 3.9731526417418044] Optimization terminated successfully. Current function value: -3.536605 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.55826549 4.19147191] Tmp Energy: -3.5366049765607483 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5611043795943256, 4.182265938675584] Optimization terminated successfully. Current function value: -3.536605 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.55826549 4.1914719 ] Tmp Energy: -3.5366049765607475 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5611043795943256, 4.391379235609363] Optimization terminated successfully. Current function value: -3.536605 Iterations: 71 Function evaluations: 145 Tmp Lattice Constants: [2.5582655 4.19147189] Tmp Energy: -3.5366049765607483 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5611043795943256, 4.600492532543142] Optimization terminated successfully. Current function value: -3.536605 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.55826548 4.19147193] Tmp Energy: -3.5366049765607475 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5611043795943256, 4.80960582947692] Optimization terminated successfully. Current function value: -3.536605 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.55826549 4.19147191] Tmp Energy: -3.5366049765607475 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5611043795943256, 5.0187191264107005] Optimization terminated successfully. Current function value: -3.536605 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.55826548 4.19147191] Tmp Energy: -3.536604976560747 -------- Lattice Constants: [2.55826549 4.19147189] Energy: -3.5366049765607483 Lattice Constants: 2.558265487934498 4.191471890516914 [ { "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" 2.558265487934498 "source-unit" "angstrom" } "c" { "source-value" 4.191471890516914 "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" 3.5366049765607483 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.558265487934498 "source-unit" "angstrom" } "c" { "source-value" 4.191471890516914 "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" } } ]