Element = Lattice = Model = Element: Zn Lattice: hcp Model: IMD_EAM_Schopf_MgZn__MO_710767216198_002 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: -1.082932 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 2.82803571] Tmp Energy: -1.08293166406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.082932 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.8280357] Tmp Energy: -1.08293166406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.082932 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.8280357] Tmp Energy: -1.08293166406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.082932 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.82803571] Tmp Energy: -1.08293166406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.082932 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 2.82803571] Tmp Energy: -1.08293166406 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8280357077717797, 3.694530377819488] Optimization terminated successfully. Current function value: -1.085647 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 2.76728836 4.77671917] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8280357077717797, 3.9254385264332057] Optimization terminated successfully. Current function value: -1.085647 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [ 2.76728835 4.77671921] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8280357077717797, 4.1563466750469233] Optimization terminated successfully. Current function value: -1.085647 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 2.76728837 4.77671916] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8280357077717797, 4.3872548236606415] Optimization terminated successfully. Current function value: -1.085647 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [ 2.76728838 4.77671909] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8280357077717797, 4.6181629722743596] Optimization terminated successfully. Current function value: -1.085647 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.76728835 4.77671917] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8280357077717797, 4.8490711208880777] Optimization terminated successfully. Current function value: -1.085647 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.76728833 4.77671928] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8280357077717797, 5.0799792695017958] Optimization terminated successfully. Current function value: -1.085647 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 2.76728835 4.77671918] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8280357077717797, 5.310887418115513] Optimization terminated successfully. Current function value: -1.085647 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [ 2.76728834 4.77671921] Tmp Energy: -1.08564703041 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8280357077717797, 5.5417955667292311] Optimization terminated successfully. Current function value: -1.085647 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [ 2.76728835 4.77671917] Tmp Energy: -1.08564703041 -------- Lattice Constants: [ 2.76728835 4.77671917] Energy: -1.08564703041 Lattice Constants: 2.76728834622 4.77671916698 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.7672883462214477 "source-unit" "angstrom" } "c" { "source-value" 4.7767191669782942 "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" 1.08564703041483 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.7672883462214477 "source-unit" "angstrom" } "c" { "source-value" 4.7767191669782942 "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" } } ]