Imported bulk from ase.lattice Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 4.0 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.6000000000000001] Creating new atoms: (6, 3, 4) Creating new atoms: (5, 3, 3) Creating new atoms: (4, 3, 3) Creating new atoms: (4, 2, 2) Creating new atoms: (3, 2, 2) Optimization terminated successfully. Current function value: -3.476192 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 2.56776963] Tmp Energy: -3.47619234148 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.8] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -3.476192 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [ 2.56776964] Tmp Energy: -3.47619234148 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.0] Optimization terminated successfully. Current function value: -3.476192 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.56776963] Tmp Energy: -3.47619234148 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.2000000000000002] Optimization terminated successfully. Current function value: -3.476192 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.56776964] Tmp Energy: -3.47619234148 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.3999999999999999] Optimization terminated successfully. Current function value: -3.476192 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.56776964] Tmp Energy: -3.47619234148 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.5677696283906712, 3.3545201955056658] Creating new atoms: (3, 2, 3) Creating new atoms: (4, 3, 2) Optimization terminated successfully. Current function value: -3.485827 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 2.53042432 4.30160067] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.5677696283906712, 3.5641777077247694] Optimization terminated successfully. Current function value: -3.485827 Iterations: 77 Function evaluations: 179 Tmp Lattice Constants: [ 2.53042436 4.30160072] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.5677696283906712, 3.7738352199438738] Optimization terminated successfully. Current function value: -3.485827 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [ 2.53042432 4.30160069] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.5677696283906712, 3.9834927321629774] Optimization terminated successfully. Current function value: -3.485827 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.53042431 4.30160069] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.5677696283906712, 4.1931502443820818] Optimization terminated successfully. Current function value: -3.485827 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.53042432 4.3016007 ] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.5677696283906712, 4.4028077566011863] Optimization terminated successfully. Current function value: -3.485827 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [ 2.53042432 4.30160078] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.5677696283906712, 4.6124652688202907] Optimization terminated successfully. Current function value: -3.485827 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 2.53042433 4.3016007 ] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.5677696283906712, 4.8221227810393934] Optimization terminated successfully. Current function value: -3.485827 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.53042433 4.30160071] Tmp Energy: -3.48582658472 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.5677696283906712, 5.0317802932584978] Optimization terminated successfully. Current function value: -3.485827 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.53042432 4.30160068] Tmp Energy: -3.48582658472 -------- Lattice Constants: [ 2.53042432 4.30160067] Energy: -3.48582658472 Lattice Constants: 2.53042431826 4.30160066748 [ { "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" 2.5304243182557693 "source-unit" "angstrom" } "c" { "source-value" 4.301600667480507 "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" 3.4858265847233487 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5304243182557693 "source-unit" "angstrom" } "c" { "source-value" 4.301600667480507 "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" } } ] 1 Cu 1 Cu 1 Cu 1 Cu 1 Cu 1 Cu 1 Cu 1 Cu 1 Cu