Element = Lattice = Model = Element: Ta Lattice: hcp Model: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_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: -7.949383 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.98409108] Tmp Energy: -7.9493834632150175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.949383 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [2.98409109] Tmp Energy: -7.94938346321485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.949383 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.98409104] Tmp Energy: -7.949383463214938 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.949383 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.98409104] Tmp Energy: -7.94938346321487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.949383 Iterations: 32 Function evaluations: 74 Tmp Lattice Constants: [2.98409114] Tmp Energy: -7.949383463214704 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.984091079235079, 3.898400261395792] Optimization terminated successfully. Current function value: -7.951093 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.99892147 4.80073891] Tmp Energy: -7.951092945154892 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.984091079235079, 4.142050277733029] Optimization terminated successfully. Current function value: -7.951093 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.99892145 4.80073889] Tmp Energy: -7.951092945154895 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.984091079235079, 4.385700294070266] Optimization terminated successfully. Current function value: -7.951093 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.99892146 4.80073897] Tmp Energy: -7.95109294515489 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.984091079235079, 4.629350310407503] Optimization terminated successfully. Current function value: -7.951093 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.99892148 4.80073899] Tmp Energy: -7.951092945154883 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.984091079235079, 4.87300032674474] Optimization terminated successfully. Current function value: -7.951093 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.99892144 4.8007389 ] Tmp Energy: -7.951092945154893 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.984091079235079, 5.116650343081977] Optimization terminated successfully. Current function value: -7.951093 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.99892145 4.80073892] Tmp Energy: -7.95109294515489 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.984091079235079, 5.360300359419214] Optimization terminated successfully. Current function value: -7.951093 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.99892145 4.80073899] Tmp Energy: -7.9510929451548895 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.984091079235079, 5.60395037575645] Optimization terminated successfully. Current function value: -7.951093 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.99892143 4.80073902] Tmp Energy: -7.951092945154892 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.984091079235079, 5.847600392093688] Optimization terminated successfully. Current function value: -7.951093 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.99892143 4.80073899] Tmp Energy: -7.951092945154889 -------- Lattice Constants: [2.99892145 4.80073889] Energy: -7.951092945154895 Lattice Constants: 2.9989214483422577 4.800738885780584 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 2.9989214483422577 "source-unit" "angstrom" } "c" { "source-value" 4.800738885780584 "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" 7.951092945154895 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 2.9989214483422577 "source-unit" "angstrom" } "c" { "source-value" 4.800738885780584 "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" } } ]