Element = Lattice = Model = Element: Se Lattice: hcp Model: Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_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: -2.321415 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 3.38222956] Tmp Energy: -2.32141490174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.321415 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [ 3.38222957] Tmp Energy: -2.32141490174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.321415 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.38222956] Tmp Energy: -2.32141490174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.321415 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.38222956] Tmp Energy: -2.32141490174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.321415 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 3.38222956] Tmp Energy: -2.32141490174 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3822295675054201, 4.4185262044493392] Optimization terminated successfully. Current function value: -2.331426 Iterations: 81 Function evaluations: 171 Tmp Lattice Constants: [ 3.35429312 5.62233281] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3822295675054201, 4.6946840922274227] Optimization terminated successfully. Current function value: -2.331426 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 3.35429313 5.62233282] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3822295675054201, 4.970841980005507] Optimization terminated successfully. Current function value: -2.331426 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [ 3.35429313 5.62233286] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3822295675054201, 5.2469998677835896] Optimization terminated successfully. Current function value: -2.331426 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [ 3.35429313 5.62233283] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3822295675054201, 5.523157755561674] Optimization terminated successfully. Current function value: -2.331426 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 3.35429313 5.62233285] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3822295675054201, 5.7993156433397584] Optimization terminated successfully. Current function value: -2.331426 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 3.35429312 5.62233283] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3822295675054201, 6.0754735311178418] Optimization terminated successfully. Current function value: -2.331426 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 3.35429313 5.62233282] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3822295675054201, 6.3516314188959244] Optimization terminated successfully. Current function value: -2.331426 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [ 3.35429313 5.62233279] Tmp Energy: -2.33142620726 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3822295675054201, 6.6277893066740088] Optimization terminated successfully. Current function value: -2.331426 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [ 3.35429312 5.62233284] Tmp Energy: -2.33142620726 -------- Lattice Constants: [ 3.35429313 5.62233282] Energy: -2.33142620726 Lattice Constants: 3.35429312598 5.62233282246 [ { "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" [ "Se" "Se" ] } "a" { "source-value" 3.3542931259848974 "source-unit" "angstrom" } "c" { "source-value" 5.6223328224612494 "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" 2.3314262072587097 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Se" "Se" ] } "a" { "source-value" 3.3542931259848974 "source-unit" "angstrom" } "c" { "source-value" 5.6223328224612494 "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" } } ]