Element = Lattice = Model = Element: Ti Lattice: hcp Model: Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_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: -4.865926 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.90612578] Tmp Energy: -4.8659256190267115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.865926 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.90612574] Tmp Energy: -4.865925619026735 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.865926 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.90612578] Tmp Energy: -4.865925619026824 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.865926 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.9061258] Tmp Energy: -4.8659256190266404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.865926 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.90612572] Tmp Energy: -4.8659256190266875 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9061257847351953, 3.796546827171507] Optimization terminated successfully. Current function value: -4.867116 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.92196065 4.69339893] Tmp Energy: -4.867116465270911 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9061257847351953, 4.033831003869726] Optimization terminated successfully. Current function value: -4.867116 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.92196063 4.69339897] Tmp Energy: -4.867116465270912 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9061257847351953, 4.2711151805679455] Optimization terminated successfully. Current function value: -4.867116 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.92196063 4.69339892] Tmp Energy: -4.867116465270911 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9061257847351953, 4.508399357266164] Optimization terminated successfully. Current function value: -4.867116 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.92196062 4.69339898] Tmp Energy: -4.86711646527091 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9061257847351953, 4.7456835339643835] Optimization terminated successfully. Current function value: -4.867116 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.92196063 4.69339892] Tmp Energy: -4.867116465270912 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9061257847351953, 4.982967710662603] Optimization terminated successfully. Current function value: -4.867116 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.92196062 4.69339894] Tmp Energy: -4.867116465270911 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9061257847351953, 5.220251887360822] Optimization terminated successfully. Current function value: -4.867116 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.92196063 4.69339896] Tmp Energy: -4.867116465270912 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9061257847351953, 5.457536064059041] Optimization terminated successfully. Current function value: -4.867116 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.92196064 4.69339889] Tmp Energy: -4.86711646527091 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9061257847351953, 5.69482024075726] Optimization terminated successfully. Current function value: -4.867116 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.92196065 4.69339888] Tmp Energy: -4.867116465270911 -------- Lattice Constants: [2.92196063 4.69339897] Energy: -4.867116465270912 Lattice Constants: 2.921960633481577 4.6933989715562765 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 2.921960633481577 "source-unit" "angstrom" } "c" { "source-value" 4.6933989715562765 "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" 4.867116465270912 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.921960633481577 "source-unit" "angstrom" } "c" { "source-value" 4.6933989715562765 "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" } } ]