Element = Lattice = Model = Element: V Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -22.920194 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.97606299] Tmp Energy: -22.920193642670345 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.920194 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.976063] Tmp Energy: -22.920193642670263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.920194 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.97606297] Tmp Energy: -22.920193642670245 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.920194 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.976063] Tmp Energy: -22.920193642670256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.920194 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.97606301] Tmp Energy: -22.920193642670274 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.976062989607456, 3.8879124090240555] Optimization terminated successfully. Current function value: -22.920194 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.97604321 4.85995511] Tmp Energy: -22.9201936821541 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.976062989607456, 4.130906934588059] Optimization terminated successfully. Current function value: -22.920194 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.97604322 4.8599551 ] Tmp Energy: -22.920193682154114 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.976062989607456, 4.373901460152062] Optimization terminated successfully. Current function value: -22.920194 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.97604318 4.85995517] Tmp Energy: -22.920193682154107 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.976062989607456, 4.616895985716066] Optimization terminated successfully. Current function value: -22.920194 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.9760432 4.85995514] Tmp Energy: -22.920193682154174 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.976062989607456, 4.859890511280069] Optimization terminated successfully. Current function value: -22.920194 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.97604319 4.85995511] Tmp Energy: -22.92019368215411 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.976062989607456, 5.102885036844072] Optimization terminated successfully. Current function value: -22.920194 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.97604319 4.85995515] Tmp Energy: -22.920193682154085 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.976062989607456, 5.345879562408077] Optimization terminated successfully. Current function value: -22.920194 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.9760432 4.85995513] Tmp Energy: -22.920193682154064 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.976062989607456, 5.588874087972079] Optimization terminated successfully. Current function value: -22.920194 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.9760432 4.85995518] Tmp Energy: -22.920193682154096 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.976062989607456, 5.831868613536082] Optimization terminated successfully. Current function value: -22.920194 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.97604322 4.85995514] Tmp Energy: -22.92019368215412 -------- Lattice Constants: [2.9760432 4.85995514] Energy: -22.920193682154174 Lattice Constants: 2.9760432028393415 4.859955136297186 [ { "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" 2.9760432028393415 "source-unit" "angstrom" } "c" { "source-value" 4.859955136297186 "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" 22.920193682154174 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.9760432028393415 "source-unit" "angstrom" } "c" { "source-value" 4.859955136297186 "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" } } ]