Element = Lattice = Model = Element: Nd Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -6.326351 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.96965477] Tmp Energy: -6.32635111786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.326351 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.96965476] Tmp Energy: -6.32635111786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.326351 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.96965474] Tmp Energy: -6.32635111786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.326351 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.96965478] Tmp Energy: -6.32635111786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.326351 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.96965474] Tmp Energy: -6.32635111786 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.969654757215177, 5.185935258767479] Optimization terminated successfully. Current function value: -6.427600 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [3.8905345 6.69161191] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.969654757215177, 5.510056212440446] Optimization terminated successfully. Current function value: -6.427600 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [3.8905345 6.6916119] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.969654757215177, 5.834177166113414] Optimization terminated successfully. Current function value: -6.427600 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.89053446 6.69161202] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.969654757215177, 6.158298119786381] Optimization terminated successfully. Current function value: -6.427600 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.89053452 6.69161191] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.969654757215177, 6.482419073459349] Optimization terminated successfully. Current function value: -6.427600 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.89053449 6.69161194] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.969654757215177, 6.806540027132317] Optimization terminated successfully. Current function value: -6.427600 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.89053452 6.691612 ] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.969654757215177, 7.130660980805285] Optimization terminated successfully. Current function value: -6.427600 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.8905345 6.69161197] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.969654757215177, 7.454781934478251] Optimization terminated successfully. Current function value: -6.427600 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.89053452 6.69161193] Tmp Energy: -6.42760012863 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.969654757215177, 7.778902888151219] Optimization terminated successfully. Current function value: -6.427600 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.89053452 6.69161197] Tmp Energy: -6.42760012863 -------- Lattice Constants: [3.89053452 6.69161197] Energy: -6.42760012863 Lattice Constants: 3.89053451964 6.69161197146 [ { "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" [ "Nd" "Nd" ] } "a" { "source-value" 3.8905345196363657 "source-unit" "angstrom" } "c" { "source-value" 6.691611971460416 "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" 6.427600128633917 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nd" "Nd" ] } "a" { "source-value" 3.8905345196363657 "source-unit" "angstrom" } "c" { "source-value" 6.691611971460416 "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" } } ]