Imported bulk from ase.lattice Element = Lattice = Model = Element: In Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 4.5 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.8] 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: -2.498835 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.33047302] Tmp Energy: -2.49883507779 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [2.0249999999999999] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -2.498835 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 3.33047302] Tmp Energy: -2.49883507779 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.25] Optimization terminated successfully. Current function value: -2.498835 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.33047302] Tmp Energy: -2.49883507779 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.4750000000000001] Optimization terminated successfully. Current function value: -2.498835 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 3.33047302] Tmp Energy: -2.49883507779 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.6999999999999997] Optimization terminated successfully. Current function value: -2.498835 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.33047302] Tmp Energy: -2.49883507779 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [3.3304730216413749, 4.3509117360675438] Creating new atoms: (3, 2, 3) Optimization terminated successfully. Current function value: -2.502180 Iterations: 76 Function evaluations: 170 Tmp Lattice Constants: [ 3.27977705 5.56835257] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [3.3304730216413749, 4.6228437195717653] Optimization terminated successfully. Current function value: -2.502180 Iterations: 76 Function evaluations: 176 Tmp Lattice Constants: [ 3.27977701 5.56835264] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [3.3304730216413749, 4.8947757030759869] Optimization terminated successfully. Current function value: -2.502180 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [ 3.27977703 5.56835254] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [3.3304730216413749, 5.1667076865802084] Optimization terminated successfully. Current function value: -2.502180 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [ 3.27977704 5.56835259] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [3.3304730216413749, 5.4386396700844299] Optimization terminated successfully. Current function value: -2.502180 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [ 3.27977703 5.56835258] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [3.3304730216413749, 5.7105716535886515] Optimization terminated successfully. Current function value: -2.502180 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [ 3.27977703 5.56835254] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [3.3304730216413749, 5.982503637092873] Optimization terminated successfully. Current function value: -2.502180 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 3.27977703 5.56835258] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [3.3304730216413749, 6.2544356205970937] Optimization terminated successfully. Current function value: -2.502180 Iterations: 86 Function evaluations: 199 Tmp Lattice Constants: [ 3.27977704 5.56835261] Tmp Energy: -2.50217980218 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [3.3304730216413749, 6.5263676041013161] Optimization terminated successfully. Current function value: -2.502180 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [ 3.27977704 5.56835259] Tmp Energy: -2.50217980218 -------- Lattice Constants: [ 3.27977703 5.56835254] Energy: -2.50217980218 Lattice Constants: 3.27977703486 5.56835254456 [ { "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" [ "In" "In" ] } "a" { "source-value" 3.2797770348561821 "source-unit" "angstrom" } "c" { "source-value" 5.5683525445600992 "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" 2.5021798021786208 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "In" "In" ] } "a" { "source-value" 3.2797770348561821 "source-unit" "angstrom" } "c" { "source-value" 5.5683525445600992 "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 In 1 In 1 In 1 In 1 In 1 In 1 In 1 In