Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_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: -4.439866 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49113516] Tmp Energy: -4.439865959404128 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.439866 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49113518] Tmp Energy: -4.439865959404123 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.439866 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.49113524] Tmp Energy: -4.4398659594041385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.439866 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.49113515] Tmp Energy: -4.439865959404121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.439866 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.49113524] Tmp Energy: -4.4398659594041066 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.49113523948472, 3.2544054490685532] Optimization terminated successfully. Current function value: -4.440027 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.48650469 4.08314535] Tmp Energy: -4.440027470228072 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.49113523948472, 3.4578057896353376] Optimization terminated successfully. Current function value: -4.440027 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.48650469 4.08314537] Tmp Energy: -4.440027470228072 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.49113523948472, 3.6612061302021224] Optimization terminated successfully. Current function value: -4.440027 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.48650469 4.08314535] Tmp Energy: -4.440027470228072 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.49113523948472, 3.8646064707689067] Optimization terminated successfully. Current function value: -4.440027 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.48650467 4.08314537] Tmp Energy: -4.440027470228073 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.49113523948472, 4.0680068113356915] Optimization terminated successfully. Current function value: -4.440027 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.48650468 4.08314542] Tmp Energy: -4.440027470228072 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.49113523948472, 4.271407151902476] Optimization terminated successfully. Current function value: -4.440027 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.48650469 4.08314534] Tmp Energy: -4.440027470228072 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.49113523948472, 4.474807492469261] Optimization terminated successfully. Current function value: -4.440027 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.48650469 4.0831454 ] Tmp Energy: -4.440027470228071 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.49113523948472, 4.678207833036045] Optimization terminated successfully. Current function value: -4.440027 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [2.48650468 4.08314539] Tmp Energy: -4.440027470228073 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.49113523948472, 4.88160817360283] Optimization terminated successfully. Current function value: -4.440027 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.4865047 4.08314537] Tmp Energy: -4.440027470228071 -------- Lattice Constants: [2.48650467 4.08314537] Energy: -4.440027470228073 Lattice Constants: 2.4865046744122514 4.08314537488981 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4865046744122514 "source-unit" "angstrom" } "c" { "source-value" 4.08314537488981 "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" 4.440027470228073 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4865046744122514 "source-unit" "angstrom" } "c" { "source-value" 4.08314537488981 "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" } } ]