Element = Lattice = Model = Element: Zr Lattice: hcp Model: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_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: -6.296313 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.21916916] Tmp Energy: -6.296312535668675 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.296313 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.21916917] Tmp Energy: -6.2963125356686795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.296313 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.21916917] Tmp Energy: -6.296312535668676 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.296313 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.21916917] Tmp Energy: -6.296312535668675 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.296313 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.21916919] Tmp Energy: -6.296312535668679 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.219169168174267, 4.205504990787586] Optimization terminated successfully. Current function value: -6.296313 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.21884234 5.25809129] Tmp Energy: -6.296312721788008 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.219169168174267, 4.468349052711809] Optimization terminated successfully. Current function value: -6.296313 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.2188424 5.25809126] Tmp Energy: -6.296312721788005 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.219169168174267, 4.731193114636034] Optimization terminated successfully. Current function value: -6.296313 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [3.21884242 5.25809105] Tmp Energy: -6.296312721788004 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.219169168174267, 4.994037176560258] Optimization terminated successfully. Current function value: -6.296313 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.21884234 5.25809135] Tmp Energy: -6.2963127217880075 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.219169168174267, 5.256881238484482] Optimization terminated successfully. Current function value: -6.296313 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.21884237 5.25809117] Tmp Energy: -6.296312721788004 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.219169168174267, 5.519725300408706] Optimization terminated successfully. Current function value: -6.296313 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.2188424 5.25809123] Tmp Energy: -6.296312721788006 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.219169168174267, 5.78256936233293] Optimization terminated successfully. Current function value: -6.296313 Iterations: 81 Function evaluations: 164 Tmp Lattice Constants: [3.21884244 5.25809107] Tmp Energy: -6.296312721788002 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.219169168174267, 6.045413424257154] Optimization terminated successfully. Current function value: -6.296313 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.21884244 5.25809124] Tmp Energy: -6.296312721787999 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.219169168174267, 6.308257486181378] Optimization terminated successfully. Current function value: -6.296313 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [3.2188424 5.25809116] Tmp Energy: -6.296312721788006 -------- Lattice Constants: [3.21884234 5.25809129] Energy: -6.296312721788008 Lattice Constants: 3.2188423442107066 5.258091291968967 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.2188423442107066 "source-unit" "angstrom" } "c" { "source-value" 5.258091291968967 "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" 6.296312721788008 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.2188423442107066 "source-unit" "angstrom" } "c" { "source-value" 5.258091291968967 "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" } } ]