Element = Lattice = Model = Element: Ni Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_000 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: -4.434562 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.46706753] Tmp Energy: -4.434562163317088 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.434562 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.46706756] Tmp Energy: -4.4345621633170955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.434562 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.46706754] Tmp Energy: -4.434562163317095 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.434562 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.46706753] Tmp Energy: -4.434562163317093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.434562 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.46706755] Tmp Energy: -4.434562163317101 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4670675495639443, 3.2229635506187257] Optimization terminated successfully. Current function value: -4.434636 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.46934675 4.01453261] Tmp Energy: -4.4346360302413625 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4670675495639443, 3.424398772532396] Optimization terminated successfully. Current function value: -4.434636 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.46934672 4.01453252] Tmp Energy: -4.434636030241362 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4670675495639443, 3.6258339944460665] Optimization terminated successfully. Current function value: -4.434636 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.46934675 4.01453265] Tmp Energy: -4.43463603024137 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4670675495639443, 3.8272692163597366] Optimization terminated successfully. Current function value: -4.434636 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.46934677 4.01453269] Tmp Energy: -4.434636030241366 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4670675495639443, 4.028704438273407] Optimization terminated successfully. Current function value: -4.434636 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.46934677 4.01453257] Tmp Energy: -4.434636030241374 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4670675495639443, 4.230139660187078] Optimization terminated successfully. Current function value: -4.434636 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.46934673 4.01453256] Tmp Energy: -4.4346360302413625 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4670675495639443, 4.431574882100748] Optimization terminated successfully. Current function value: -4.434636 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.4693468 4.01453249] Tmp Energy: -4.4346360302413625 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4670675495639443, 4.633010104014418] Optimization terminated successfully. Current function value: -4.434636 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.46934676 4.01453256] Tmp Energy: -4.434636030241364 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4670675495639443, 4.834445325928089] Optimization terminated successfully. Current function value: -4.434636 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.46934675 4.01453266] Tmp Energy: -4.43463603024137 -------- Lattice Constants: [2.46934677 4.01453257] Energy: -4.434636030241374 Lattice Constants: 2.469346767476561 4.014532568252243 [ { "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" 2.469346767476561 "source-unit" "angstrom" } "c" { "source-value" 4.014532568252243 "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" 4.434636030241374 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.469346767476561 "source-unit" "angstrom" } "c" { "source-value" 4.014532568252243 "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" } } ]