Element = Lattice = Model = Element: V Lattice: hcp Model: EAM_Dynamo_Mendelev_Han_VFe__MO_249706810527_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: -4.803108 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.72902675] Tmp Energy: -4.80310757887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.803108 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.72902677] Tmp Energy: -4.80310757887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.803108 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.72902674] Tmp Energy: -4.80310757887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.803108 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.72902675] Tmp Energy: -4.80310757887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.803108 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.72902675] Tmp Energy: -4.80310757887 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7290267542004583, 3.5651856225039427] Optimization terminated successfully. Current function value: -4.803829 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.74213132 4.42335014] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7290267542004583, 3.788009723910439] Optimization terminated successfully. Current function value: -4.803829 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.74213136 4.42335018] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7290267542004583, 4.0108338253169356] Optimization terminated successfully. Current function value: -4.803829 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.74213135 4.42335014] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7290267542004583, 4.233657926723431] Optimization terminated successfully. Current function value: -4.803829 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.74213134 4.42335018] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7290267542004583, 4.456482028129928] Optimization terminated successfully. Current function value: -4.803829 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.74213136 4.42335019] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7290267542004583, 4.679306129536425] Optimization terminated successfully. Current function value: -4.803829 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.74213134 4.42335024] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7290267542004583, 4.902130230942921] Optimization terminated successfully. Current function value: -4.803829 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.74213133 4.42335027] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7290267542004583, 5.124954332349417] Optimization terminated successfully. Current function value: -4.803829 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.74213135 4.42335019] Tmp Energy: -4.80382922414 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7290267542004583, 5.347778433755914] Optimization terminated successfully. Current function value: -4.803829 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.74213132 4.42335023] Tmp Energy: -4.80382922414 -------- Lattice Constants: [2.74213134 4.42335024] Energy: -4.80382922414 Lattice Constants: 2.74213134002 4.42335024467 [ { "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" 2.7421313400169103 "source-unit" "angstrom" } "c" { "source-value" 4.423350244665084 "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" 4.8038292241431915 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.7421313400169103 "source-unit" "angstrom" } "c" { "source-value" 4.423350244665084 "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" } } ]