Element = Lattice = Model = Element: Ne Lattice: hcp Model: Pair_Morse_Shifted_Glyde_Ne__MO_169434419764_001 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: -0.025600 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 3.08065274] Tmp Energy: -0.0255998315539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.025600 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.08065276] Tmp Energy: -0.0255998315539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.025600 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 3.08065273] Tmp Energy: -0.0255998315539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.025600 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 3.08065275] Tmp Energy: -0.0255998315539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.025600 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 3.08065273] Tmp Energy: -0.0255998315539 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0806527546898006, 4.024547905967685] Optimization terminated successfully. Current function value: -0.026018 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [ 3.02450857 5.18909865] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0806527546898006, 4.2760821500906649] Optimization terminated successfully. Current function value: -0.026018 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 3.02450856 5.18909865] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0806527546898006, 4.5276163942136449] Optimization terminated successfully. Current function value: -0.026018 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [ 3.02450858 5.18909862] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0806527546898006, 4.7791506383366249] Optimization terminated successfully. Current function value: -0.026018 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 3.02450855 5.18909865] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0806527546898006, 5.0306848824596058] Optimization terminated successfully. Current function value: -0.026018 Iterations: 62 Function evaluations: 135 Tmp Lattice Constants: [ 3.02450857 5.18909861] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0806527546898006, 5.2822191265825866] Optimization terminated successfully. Current function value: -0.026018 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 3.02450858 5.18909866] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0806527546898006, 5.5337533707055666] Optimization terminated successfully. Current function value: -0.026018 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 3.02450856 5.18909865] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0806527546898006, 5.7852876148285466] Optimization terminated successfully. Current function value: -0.026018 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 3.02450858 5.18909865] Tmp Energy: -0.0260175688037 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0806527546898006, 6.0368218589515266] Optimization terminated successfully. Current function value: -0.026018 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [ 3.02450858 5.18909865] Tmp Energy: -0.0260175688037 -------- Lattice Constants: [ 3.02450857 5.18909865] Energy: -0.0260175688037 Lattice Constants: 3.02450856627 5.18909864603 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 3.0245085662660678 "source-unit" "angstrom" } "c" { "source-value" 5.1890986460333188 "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" 0.026017568803662485 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 3.0245085662660678 "source-unit" "angstrom" } "c" { "source-value" 5.1890986460333188 "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" } } ]