Element = Lattice = Model = Element: Na Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_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: -1.000963 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.93850548] Tmp Energy: -1.000962594370517 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.000963 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.93850542] Tmp Energy: -1.0009625943705196 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.000963 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.93850543] Tmp Energy: -1.0009625943705167 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.000963 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.93850545] Tmp Energy: -1.0009625943705185 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.000963 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.93850537] Tmp Energy: -1.0009625943705158 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.938505423953756, 5.145241940197674] Optimization terminated successfully. Current function value: -1.000997 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.93067898 6.4566888 ] Tmp Energy: -1.000997267194213 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.938505423953756, 5.466819561460028] Optimization terminated successfully. Current function value: -1.000997 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.93067908 6.45668888] Tmp Energy: -1.00099726719421 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.938505423953756, 5.788397182722383] Optimization terminated successfully. Current function value: -1.000997 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [3.93067896 6.45668883] Tmp Energy: -1.0009972671942124 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.938505423953756, 6.109974803984737] Optimization terminated successfully. Current function value: -1.000997 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.93067903 6.4566889 ] Tmp Energy: -1.0009972671942107 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.938505423953756, 6.431552425247092] Optimization terminated successfully. Current function value: -1.000997 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.93067896 6.45668896] Tmp Energy: -1.0009972671942124 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.938505423953756, 6.753130046509447] Optimization terminated successfully. Current function value: -1.000997 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.930679 6.45668885] Tmp Energy: -1.0009972671942098 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.938505423953756, 7.0747076677718015] Optimization terminated successfully. Current function value: -1.000997 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.93067906 6.45668876] Tmp Energy: -1.0009972671942078 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.938505423953756, 7.396285289034155] Optimization terminated successfully. Current function value: -1.000997 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.93067907 6.45668888] Tmp Energy: -1.0009972671942091 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.938505423953756, 7.7178629102965095] Optimization terminated successfully. Current function value: -1.000997 Iterations: 73 Function evaluations: 165 Tmp Lattice Constants: [3.93067898 6.45668894] Tmp Energy: -1.000997267194211 -------- Lattice Constants: [3.93067898 6.4566888 ] Energy: -1.000997267194213 Lattice Constants: 3.930678975913268 6.456688803741514 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.930678975913268 "source-unit" "angstrom" } "c" { "source-value" 6.456688803741514 "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" 1.000997267194213 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.930678975913268 "source-unit" "angstrom" } "c" { "source-value" 6.456688803741514 "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" } } ]