Element = Lattice = Model = Element: S Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -36.383239 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.04239918] Tmp Energy: -36.38323871695905 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -36.383239 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.04239916] Tmp Energy: -36.38323871695912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -36.383239 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.04239918] Tmp Energy: -36.38323871695906 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -36.383239 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.04239917] Tmp Energy: -36.38323871695933 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -36.383239 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.04239915] Tmp Energy: -36.38323871695901 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0423991656571157, 2.6681790970378803] Optimization terminated successfully. Current function value: -36.383239 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.04238558 3.33526823] Tmp Energy: -36.383238779635334 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0423991656571157, 2.8349402906027477] Optimization terminated successfully. Current function value: -36.383239 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.0423856 3.33526822] Tmp Energy: -36.38323877963529 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0423991656571157, 3.0017014841676155] Optimization terminated successfully. Current function value: -36.383239 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.04238559 3.33526828] Tmp Energy: -36.38323877963524 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0423991656571157, 3.1684626777324825] Optimization terminated successfully. Current function value: -36.383239 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.04238558 3.3352682 ] Tmp Energy: -36.383238779635256 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0423991656571157, 3.3352238712973503] Optimization terminated successfully. Current function value: -36.383239 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.04238556 3.33526821] Tmp Energy: -36.383238779635285 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0423991656571157, 3.501985064862218] Optimization terminated successfully. Current function value: -36.383239 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.04238558 3.33526821] Tmp Energy: -36.383238779635306 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0423991656571157, 3.6687462584270856] Optimization terminated successfully. Current function value: -36.383239 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.04238556 3.33526824] Tmp Energy: -36.383238779635214 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0423991656571157, 3.8355074519919525] Optimization terminated successfully. Current function value: -36.383239 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.0423856 3.33526819] Tmp Energy: -36.38323877963539 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0423991656571157, 4.00226864555682] Optimization terminated successfully. Current function value: -36.383239 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.04238561 3.33526817] Tmp Energy: -36.383238779635214 -------- Lattice Constants: [2.0423856 3.33526819] Energy: -36.38323877963539 Lattice Constants: 2.042385596409194 3.3352681925426113 [ { "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" [ "S" "S" ] } "a" { "source-value" 2.042385596409194 "source-unit" "angstrom" } "c" { "source-value" 3.3352681925426113 "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" 36.38323877963539 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "S" "S" ] } "a" { "source-value" 2.042385596409194 "source-unit" "angstrom" } "c" { "source-value" 3.3352681925426113 "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" } } ]