Element = Lattice = Model = Element: Ni 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: -17.284678 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.41197395] Tmp Energy: -17.28467836321418 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.284678 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.41197398] Tmp Energy: -17.284678363214198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.284678 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.41197399] Tmp Energy: -17.284678363214265 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.284678 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.41197397] Tmp Energy: -17.284678363214272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.284678 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.41197395] Tmp Energy: -17.284678363214184 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4119739733636374, 3.1509896040609155] Optimization terminated successfully. Current function value: -17.284678 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.41195796 3.93878937] Tmp Energy: -17.284678392989914 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4119739733636374, 3.3479264543147225] Optimization terminated successfully. Current function value: -17.284678 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.41195794 3.93878938] Tmp Energy: -17.28467839298996 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4119739733636374, 3.54486330456853] Optimization terminated successfully. Current function value: -17.284678 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.41195793 3.93878938] Tmp Energy: -17.284678392989925 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4119739733636374, 3.7418001548223367] Optimization terminated successfully. Current function value: -17.284678 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.41195794 3.93878942] Tmp Energy: -17.284678392989925 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4119739733636374, 3.938737005076144] Optimization terminated successfully. Current function value: -17.284678 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.41195795 3.93878936] Tmp Energy: -17.28467839298995 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4119739733636374, 4.1356738553299515] Optimization terminated successfully. Current function value: -17.284678 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.41195793 3.93878939] Tmp Energy: -17.28467839298993 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4119739733636374, 4.332610705583759] Optimization terminated successfully. Current function value: -17.284678 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.41195795 3.93878943] Tmp Energy: -17.284678392989964 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4119739733636374, 4.529547555837565] Optimization terminated successfully. Current function value: -17.284678 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.41195792 3.93878933] Tmp Energy: -17.284678392989896 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4119739733636374, 4.726484406091373] Optimization terminated successfully. Current function value: -17.284678 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.41195795 3.93878936] Tmp Energy: -17.284678392989957 -------- Lattice Constants: [2.41195795 3.93878943] Energy: -17.284678392989964 Lattice Constants: 2.411957950476074 3.9387894326143864 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.411957950476074 "source-unit" "angstrom" } "c" { "source-value" 3.9387894326143864 "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" 17.284678392989964 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.411957950476074 "source-unit" "angstrom" } "c" { "source-value" 3.9387894326143864 "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" } } ]