Element = Lattice = Model = Element: Ga Lattice: hcp Model: Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_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: -2.664243 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.77993777] Tmp Energy: -2.66424326231 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.664243 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.77993776] Tmp Energy: -2.66424326231 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.664243 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.77993776] Tmp Energy: -2.66424326231 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.664243 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.77993775] Tmp Energy: -2.66424326231 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.664243 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.77993776] Tmp Energy: -2.66424326231 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7799377587623892, 3.6316954803542028] Optimization terminated successfully. Current function value: -2.740826 Iterations: 84 Function evaluations: 176 Tmp Lattice Constants: [2.73164538 4.85987659] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7799377587623892, 3.85867644787634] Optimization terminated successfully. Current function value: -2.740826 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.73164538 4.85987663] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7799377587623892, 4.085657415398478] Optimization terminated successfully. Current function value: -2.740826 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.73164538 4.85987673] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7799377587623892, 4.312638382920615] Optimization terminated successfully. Current function value: -2.740826 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.73164538 4.85987653] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7799377587623892, 4.539619350442753] Optimization terminated successfully. Current function value: -2.740826 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.73164538 4.85987656] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7799377587623892, 4.766600317964891] Optimization terminated successfully. Current function value: -2.740826 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.73164538 4.85987664] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7799377587623892, 4.9935812854870285] Optimization terminated successfully. Current function value: -2.740826 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.73164538 4.8598765 ] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7799377587623892, 5.220562253009166] Optimization terminated successfully. Current function value: -2.740826 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [2.73164538 4.85987664] Tmp Energy: -2.74082633396 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7799377587623892, 5.447543220531304] Optimization terminated successfully. Current function value: -2.740826 Iterations: 77 Function evaluations: 167 Tmp Lattice Constants: [2.73164537 4.85987665] Tmp Energy: -2.74082633396 -------- Lattice Constants: [2.73164538 4.85987659] Energy: -2.74082633396 Lattice Constants: 2.73164537989 4.85987658803 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 2.7316453798881457 "source-unit" "angstrom" } "c" { "source-value" 4.859876588025035 "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" 2.740826333957681 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.7316453798881457 "source-unit" "angstrom" } "c" { "source-value" 4.859876588025035 "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" } } ]