Element = Lattice = Model = Element: Ge Lattice: hcp Model: EDIP_BOP_Belko_Gusakov_Dorozhkin_Ge__MO_129433059219_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: -7.975059 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [ 3.16222493] Tmp Energy: -7.97505915699 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.975059 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.16222493] Tmp Energy: -7.97505915699 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.975059 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [ 3.16222493] Tmp Energy: -7.97505915699 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.975059 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 3.16222493] Tmp Energy: -7.97505915699 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.975059 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 3.16222493] Tmp Energy: -7.97505915699 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1622249315958477, 4.1311133516358751] Optimization terminated successfully. Current function value: -8.242479 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [ 3.22711229 4.89681173] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1622249315958477, 4.3893079361131173] Optimization terminated successfully. Current function value: -8.242479 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [ 3.22711229 4.89681173] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1622249315958477, 4.6475025205903595] Optimization terminated successfully. Current function value: -8.242479 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [ 3.22711228 4.89681176] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1622249315958477, 4.9056971050676017] Optimization terminated successfully. Current function value: -8.242479 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [ 3.22711228 4.89681174] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1622249315958477, 5.1638916895448439] Optimization terminated successfully. Current function value: -8.242479 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 3.22711229 4.89681172] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1622249315958477, 5.4220862740220861] Optimization terminated successfully. Current function value: -8.242479 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [ 3.22711229 4.89681173] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1622249315958477, 5.6802808584993292] Optimization terminated successfully. Current function value: -8.242479 Iterations: 84 Function evaluations: 174 Tmp Lattice Constants: [ 3.22711229 4.89681173] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1622249315958477, 5.9384754429765696] Optimization terminated successfully. Current function value: -8.242479 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [ 3.22711229 4.89681174] Tmp Energy: -8.24247878033 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1622249315958477, 6.1966700274538127] Optimization terminated successfully. Current function value: -8.242479 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [ 3.22711229 4.89681174] Tmp Energy: -8.24247878033 -------- Lattice Constants: [ 3.22711228 4.89681174] Energy: -8.24247878033 Lattice Constants: 3.22711228307 4.89681174346 [ { "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" [ "Ge" "Ge" ] } "a" { "source-value" 3.22711228306793 "source-unit" "angstrom" } "c" { "source-value" 4.8968117434644345 "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" 8.2424787803334603 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 3.22711228306793 "source-unit" "angstrom" } "c" { "source-value" 4.8968117434644345 "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" } } ]