Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 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: -3.470316 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57000055] Tmp Energy: -3.47031567145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.470316 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57000055] Tmp Energy: -3.47031567145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.470316 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.57000055] Tmp Energy: -3.47031567145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.470316 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57000052] Tmp Energy: -3.47031567145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.470316 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57000056] Tmp Energy: -3.47031567145 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.570000547490782, 3.3574346560137722] Optimization terminated successfully. Current function value: -3.476686 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.53672693 4.30109946] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.570000547490782, 3.5672743220146326] Optimization terminated successfully. Current function value: -3.476686 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.53672697 4.30109939] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.570000547490782, 3.7771139880154934] Optimization terminated successfully. Current function value: -3.476686 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.53672692 4.30109941] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.570000547490782, 3.986953654016354] Optimization terminated successfully. Current function value: -3.476686 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.53672692 4.30109959] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.570000547490782, 4.196793320017215] Optimization terminated successfully. Current function value: -3.476686 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.53672697 4.30109939] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.570000547490782, 4.406632986018076] Optimization terminated successfully. Current function value: -3.476686 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.53672693 4.3010994 ] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.570000547490782, 4.6164726520189365] Optimization terminated successfully. Current function value: -3.476686 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.53672693 4.30109942] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.570000547490782, 4.826312318019797] Optimization terminated successfully. Current function value: -3.476686 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.53672693 4.30109946] Tmp Energy: -3.47668634468 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.570000547490782, 5.036151984020658] Optimization terminated successfully. Current function value: -3.476686 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.53672693 4.30109948] Tmp Energy: -3.47668634468 -------- Lattice Constants: [2.53672692 4.30109959] Energy: -3.47668634468 Lattice Constants: 2.53672692253 4.30109958847 [ { "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" 2.536726922532656 "source-unit" "angstrom" } "c" { "source-value" 4.30109958846967 "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" 3.476686344675091 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.536726922532656 "source-unit" "angstrom" } "c" { "source-value" 4.30109958846967 "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" } } ]