Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_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: -4.440836 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.48953056] Tmp Energy: -4.440835991958482 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.440836 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.48953055] Tmp Energy: -4.440835991958497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.440836 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.48953059] Tmp Energy: -4.440835991958476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.440836 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.48953056] Tmp Energy: -4.4408359919584655 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.440836 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.48953055] Tmp Energy: -4.440835991958481 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.489530545263552, 3.2523090853165244] Optimization terminated successfully. Current function value: -4.440958 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.48583622 4.07752879] Tmp Energy: -4.440958077187972 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.489530545263552, 3.455578403148807] Optimization terminated successfully. Current function value: -4.440958 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.4858362 4.0775288] Tmp Energy: -4.4409580771879735 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.489530545263552, 3.65884772098109] Optimization terminated successfully. Current function value: -4.440958 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.4858362 4.07752883] Tmp Energy: -4.440958077187972 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.489530545263552, 3.8621170388133725] Optimization terminated successfully. Current function value: -4.440958 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.48583621 4.0775288 ] Tmp Energy: -4.440958077187973 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.489530545263552, 4.065386356645655] Optimization terminated successfully. Current function value: -4.440958 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.48583621 4.07752878] Tmp Energy: -4.440958077187973 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.489530545263552, 4.268655674477938] Optimization terminated successfully. Current function value: -4.440958 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.4858362 4.0775288] Tmp Energy: -4.4409580771879735 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.489530545263552, 4.471924992310221] Optimization terminated successfully. Current function value: -4.440958 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.48583621 4.07752878] Tmp Energy: -4.440958077187973 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.489530545263552, 4.675194310142503] Optimization terminated successfully. Current function value: -4.440958 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.48583621 4.07752877] Tmp Energy: -4.4409580771879735 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.489530545263552, 4.878463627974786] Optimization terminated successfully. Current function value: -4.440958 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.48583619 4.07752879] Tmp Energy: -4.440958077187973 -------- Lattice Constants: [2.4858362 4.0775288] Energy: -4.4409580771879735 Lattice Constants: 2.4858361963221274 4.077528803008627 [ { "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" 2.4858361963221274 "source-unit" "angstrom" } "c" { "source-value" 4.077528803008627 "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" 4.4409580771879735 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4858361963221274 "source-unit" "angstrom" } "c" { "source-value" 4.077528803008627 "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" } } ]