Element = Lattice = Model = Element: Ta Lattice: hcp Model: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_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: -7.848184 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [3.01770097] Tmp Energy: -7.848183971518699 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.848184 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.01770096] Tmp Energy: -7.84818397151877 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.848184 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [3.01770097] Tmp Energy: -7.848183971518772 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.848184 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.01770095] Tmp Energy: -7.848183971518719 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.848184 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.01770099] Tmp Energy: -7.848183971518737 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0177009681938216, 3.94230803646807] Optimization terminated successfully. Current function value: -7.849660 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.99269762 5.01175493] Tmp Energy: -7.849659931318181 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0177009681938216, 4.188702288747324] Optimization terminated successfully. Current function value: -7.849660 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.99269763 5.01175491] Tmp Energy: -7.849659931318172 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0177009681938216, 4.435096541026579] Optimization terminated successfully. Current function value: -7.849660 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [2.99269762 5.0117549 ] Tmp Energy: -7.849659931318174 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0177009681938216, 4.681490793305833] Optimization terminated successfully. Current function value: -7.849660 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.99269765 5.01175485] Tmp Energy: -7.849659931318174 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0177009681938216, 4.9278850455850876] Optimization terminated successfully. Current function value: -7.849660 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.99269764 5.01175486] Tmp Energy: -7.849659931318175 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0177009681938216, 5.174279297864342] Optimization terminated successfully. Current function value: -7.849660 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.9926976 5.01175499] Tmp Energy: -7.849659931318172 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0177009681938216, 5.420673550143596] Optimization terminated successfully. Current function value: -7.849660 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.99269761 5.01175489] Tmp Energy: -7.849659931318171 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0177009681938216, 5.66706780242285] Optimization terminated successfully. Current function value: -7.849660 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.99269766 5.01175473] Tmp Energy: -7.849659931318164 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0177009681938216, 5.913462054702105] Optimization terminated successfully. Current function value: -7.849660 Iterations: 82 Function evaluations: 167 Tmp Lattice Constants: [2.9926976 5.01175497] Tmp Energy: -7.849659931318179 -------- Lattice Constants: [2.99269762 5.01175493] Energy: -7.849659931318181 Lattice Constants: 2.9926976158716325 5.011754927356591 [ { "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" 2.9926976158716325 "source-unit" "angstrom" } "c" { "source-value" 5.011754927356591 "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" 7.849659931318181 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 2.9926976158716325 "source-unit" "angstrom" } "c" { "source-value" 5.011754927356591 "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" } } ]