Element = Lattice = Model = Element: Si Lattice: hcp Model: Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_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: -4.497625 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [ 2.9459902] Tmp Energy: -4.49762531625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.497625 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [ 2.9459902] Tmp Energy: -4.49762531625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.497625 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.94599021] Tmp Energy: -4.49762531625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.497625 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [ 2.94599021] Tmp Energy: -4.49762531625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.497625 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.94599021] Tmp Energy: -4.49762531625 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9459901991300317, 3.8486254800580184] Optimization terminated successfully. Current function value: -4.500360 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [ 2.92557192 4.88166286] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9459901991300317, 4.0891645725616446] Optimization terminated successfully. Current function value: -4.500360 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 2.92557196 4.88166278] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9459901991300317, 4.3297036650652707] Optimization terminated successfully. Current function value: -4.500360 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.92557192 4.88166282] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9459901991300317, 4.5702427575688969] Optimization terminated successfully. Current function value: -4.500360 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 2.92557194 4.88166276] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9459901991300317, 4.810781850072523] Optimization terminated successfully. Current function value: -4.500360 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 2.92557193 4.88166285] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9459901991300317, 5.0513209425761492] Optimization terminated successfully. Current function value: -4.500360 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [ 2.92557192 4.88166279] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9459901991300317, 5.2918600350797753] Optimization terminated successfully. Current function value: -4.500360 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [ 2.92557192 4.88166281] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9459901991300317, 5.5323991275834015] Optimization terminated successfully. Current function value: -4.500360 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [ 2.92557193 4.8816628 ] Tmp Energy: -4.50036037983 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9459901991300317, 5.7729382200870276] Optimization terminated successfully. Current function value: -4.500360 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [ 2.92557194 4.88166276] Tmp Energy: -4.50036037983 -------- Lattice Constants: [ 2.92557192 4.88166279] Energy: -4.50036037983 Lattice Constants: 2.92557192495 4.8816627883 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.9255719249472372 "source-unit" "angstrom" } "c" { "source-value" 4.8816627882986356 "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" 4.5003603798320286 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.9255719249472372 "source-unit" "angstrom" } "c" { "source-value" 4.8816627882986356 "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" } } ]