Imported bulk from ase.lattice Element = Lattice = Model = Element: V Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 3.6 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.4400000000000002] Creating new atoms: (5, 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: -5.176152 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 2.70874719] Tmp Energy: -5.1761515472 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.6200000000000001] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -5.176152 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 2.70874721] Tmp Energy: -5.1761515472 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [1.8] Optimization terminated successfully. Current function value: -5.176152 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.7087472] Tmp Energy: -5.1761515472 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [1.9800000000000002] Optimization terminated successfully. Current function value: -5.176152 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 2.7087472] Tmp Energy: -5.1761515472 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.1600000000000001] Optimization terminated successfully. Current function value: -5.176152 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.7087472] Tmp Energy: -5.1761515472 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.708747194357215, 3.5386925164643785] Creating new atoms: (3, 2, 3) Optimization terminated successfully. Current function value: -5.176590 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [ 2.69502536 4.46676162] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.708747194357215, 3.7598607987434018] Optimization terminated successfully. Current function value: -5.176590 Iterations: 64 Function evaluations: 145 Tmp Lattice Constants: [ 2.69502535 4.46676158] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.708747194357215, 3.981029081022426] Optimization terminated successfully. Current function value: -5.176590 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 2.69502536 4.4667616 ] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.708747194357215, 4.2021973633014493] Optimization terminated successfully. Current function value: -5.176590 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [ 2.69502537 4.46676158] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.708747194357215, 4.4233656455804731] Optimization terminated successfully. Current function value: -5.176590 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [ 2.69502535 4.46676159] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.708747194357215, 4.6445339278594968] Optimization terminated successfully. Current function value: -5.176590 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.69502535 4.46676162] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.708747194357215, 4.8657022101385206] Optimization terminated successfully. Current function value: -5.176590 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [ 2.69502537 4.46676157] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.708747194357215, 5.0868704924175434] Optimization terminated successfully. Current function value: -5.176590 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.69502536 4.46676157] Tmp Energy: -5.17659028694 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.708747194357215, 5.3080387746965672] Optimization terminated successfully. Current function value: -5.176590 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.69502536 4.46676158] Tmp Energy: -5.17659028694 -------- Lattice Constants: [ 2.69502537 4.46676158] Energy: -5.17659028694 Lattice Constants: 2.69502536516 4.46676157932 [ { "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" [ "V" "V" ] } "a" { "source-value" 2.6950253651605758 "source-unit" "angstrom" } "c" { "source-value" 4.4667615793231423 "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" 5.1765902869377411 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.6950253651605758 "source-unit" "angstrom" } "c" { "source-value" 4.4667615793231423 "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 V 1 V 1 V 1 V 1 V 1 V 1 V 1 V