Element = Lattice = Model = Element: Cl Lattice: hcp Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_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: -1.256627 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.71416359] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.256627 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.71416361] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.256627 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.7141636] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.256627 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.7141636] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.256627 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [4.71416359] Tmp Energy: -1.2566270464480662 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.714163589477545, 6.158557524387827] Optimization terminated successfully. Current function value: -1.256627 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [4.71416361 7.69819694] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.714163589477545, 6.543467369662066] Optimization terminated successfully. Current function value: -1.256627 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [4.7141636 7.6981969] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.714163589477545, 6.928377214936305] Optimization terminated successfully. Current function value: -1.256627 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.71416359 7.69819694] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.714163589477545, 7.313287060210544] Optimization terminated successfully. Current function value: -1.256627 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [4.71416361 7.69819694] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.714163589477545, 7.698196905484783] Optimization terminated successfully. Current function value: -1.256627 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [4.71416359 7.69819691] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.714163589477545, 8.083106750759024] Optimization terminated successfully. Current function value: -1.256627 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [4.71416359 7.69819693] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.714163589477545, 8.468016596033262] Optimization terminated successfully. Current function value: -1.256627 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [4.7141636 7.69819694] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.714163589477545, 8.8529264413075] Optimization terminated successfully. Current function value: -1.256627 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [4.71416359 7.69819692] Tmp Energy: -1.2566270464480662 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.714163589477545, 9.23783628658174] Optimization terminated successfully. Current function value: -1.256627 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.71416359 7.69819693] Tmp Energy: -1.2566270464480662 -------- Lattice Constants: [4.71416361 7.69819694] Energy: -1.2566270464480662 Lattice Constants: 4.714163605590837 7.698196939207944 [ { "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" [ "Cl" "Cl" ] } "a" { "source-value" 4.714163605590837 "source-unit" "angstrom" } "c" { "source-value" 7.698196939207944 "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" 1.2566270464480662 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cl" "Cl" ] } "a" { "source-value" 4.714163605590837 "source-unit" "angstrom" } "c" { "source-value" 7.698196939207944 "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" } } ]