Imported bulk from ase.lattice Element = Lattice = Model = Element: Ag 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: -2.790679 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.89695822] Tmp Energy: -2.79067931962 -------- 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: -2.790679 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.89695823] Tmp Energy: -2.79067931962 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.25] Optimization terminated successfully. Current function value: -2.790679 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.89695822] Tmp Energy: -2.79067931962 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.4750000000000001] Optimization terminated successfully. Current function value: -2.790679 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.89695822] Tmp Energy: -2.79067931962 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.6999999999999997] Optimization terminated successfully. Current function value: -2.790679 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.89695822] Tmp Energy: -2.79067931962 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.8969582222402073, 3.7845703736793483] Creating new atoms: (3, 2, 3) Creating new atoms: (4, 3, 2) Optimization terminated successfully. Current function value: -2.800677 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [ 2.85159054 4.8589279 ] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.8969582222402073, 4.0211060220343073] Optimization terminated successfully. Current function value: -2.800677 Iterations: 80 Function evaluations: 174 Tmp Lattice Constants: [ 2.85159038 4.85892797] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.8969582222402073, 4.2576416703892672] Optimization terminated successfully. Current function value: -2.800677 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [ 2.85159051 4.85892791] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.8969582222402073, 4.4941773187442253] Optimization terminated successfully. Current function value: -2.800677 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 2.85159051 4.85892792] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.8969582222402073, 4.7307129670991852] Optimization terminated successfully. Current function value: -2.800677 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 2.85159054 4.8589279 ] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.8969582222402073, 4.9672486154541451] Optimization terminated successfully. Current function value: -2.800677 Iterations: 76 Function evaluations: 168 Tmp Lattice Constants: [ 2.85159029 4.8589279 ] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.8969582222402073, 5.2037842638091041] Optimization terminated successfully. Current function value: -2.800677 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [ 2.85159052 4.85892791] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.8969582222402073, 5.4403199121640622] Optimization terminated successfully. Current function value: -2.800677 Iterations: 70 Function evaluations: 162 Tmp Lattice Constants: [ 2.8515906 4.85892789] Tmp Energy: -2.80067748647 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.8969582222402073, 5.6768555605190221] Optimization terminated successfully. Current function value: -2.800677 Iterations: 83 Function evaluations: 184 Tmp Lattice Constants: [ 2.85159055 4.85892789] Tmp Energy: -2.80067748647 -------- Lattice Constants: [ 2.85159055 4.85892789] Energy: -2.80067748647 Lattice Constants: 2.85159054633 4.85892788966 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.851590546330788 "source-unit" "angstrom" } "c" { "source-value" 4.8589278896606203 "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" 2.8006774864708035 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.851590546330788 "source-unit" "angstrom" } "c" { "source-value" 4.8589278896606203 "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 Ag 1 Ag 1 Ag 1 Ag 1 Ag 1 Ag 1 Ag 1 Ag 1 Ag