Element = Lattice = Model = Element: Fm 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: -5.536585 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.24838067] Tmp Energy: -5.536584619366019 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.536585 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.2483807] Tmp Energy: -5.536584619366054 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.536585 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.24838067] Tmp Energy: -5.536584619366054 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.536585 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [3.24838067] Tmp Energy: -5.536584619366041 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.536585 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.24838068] Tmp Energy: -5.536584619366031 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.248380696680396, 4.243666771825869] Optimization terminated successfully. Current function value: -5.536585 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.2483591 5.30465396] Tmp Energy: -5.536584628903739 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.248380696680396, 4.508895945064985] Optimization terminated successfully. Current function value: -5.536585 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.24835908 5.30465402] Tmp Energy: -5.536584628903727 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.248380696680396, 4.774125118304103] Optimization terminated successfully. Current function value: -5.536585 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.24835905 5.30465398] Tmp Energy: -5.536584628903709 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.248380696680396, 5.039354291543219] Optimization terminated successfully. Current function value: -5.536585 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.24835907 5.30465406] Tmp Energy: -5.536584628903721 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.248380696680396, 5.304583464782336] Optimization terminated successfully. Current function value: -5.536585 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.24835913 5.30465395] Tmp Energy: -5.536584628903716 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.248380696680396, 5.569812638021453] Optimization terminated successfully. Current function value: -5.536585 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.2483591 5.30465402] Tmp Energy: -5.536584628903725 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.248380696680396, 5.83504181126057] Optimization terminated successfully. Current function value: -5.536585 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.24835907 5.30465402] Tmp Energy: -5.536584628903718 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.248380696680396, 6.100270984499686] Optimization terminated successfully. Current function value: -5.536585 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.24835908 5.30465401] Tmp Energy: -5.536584628903735 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.248380696680396, 6.365500157738803] Optimization terminated successfully. Current function value: -5.536585 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.24835909 5.30465397] Tmp Energy: -5.536584628903733 -------- Lattice Constants: [3.2483591 5.30465396] Energy: -5.536584628903739 Lattice Constants: 3.248359104177042 5.304653960681209 [ { "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" [ "Fm" "Fm" ] } "a" { "source-value" 3.248359104177042 "source-unit" "angstrom" } "c" { "source-value" 5.304653960681209 "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" 5.536584628903739 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fm" "Fm" ] } "a" { "source-value" 3.248359104177042 "source-unit" "angstrom" } "c" { "source-value" 5.304653960681209 "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" } } ]