Element = Lattice = Model = Element: Se 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: -28.201888 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.33417047] Tmp Energy: -28.201888073496693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -28.201888 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.33417049] Tmp Energy: -28.201888073496665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -28.201888 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.33417048] Tmp Energy: -28.201888073496587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -28.201888 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.33417047] Tmp Energy: -28.201888073496786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -28.201888 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.33417048] Tmp Energy: -28.201888073496804 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3341704770922647, 3.0493475421572374] Optimization terminated successfully. Current function value: -28.201888 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.33415493 3.8117351 ] Tmp Energy: -28.201888122079033 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3341704770922647, 3.239931763542064] Optimization terminated successfully. Current function value: -28.201888 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.33415496 3.81173514] Tmp Energy: -28.201888122079136 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3341704770922647, 3.430515984926892] Optimization terminated successfully. Current function value: -28.201888 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.33415497 3.81173513] Tmp Energy: -28.201888122079048 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3341704770922647, 3.6211002063117186] Optimization terminated successfully. Current function value: -28.201888 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [2.33415497 3.81173513] Tmp Energy: -28.201888122079215 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3341704770922647, 3.8116844276965463] Optimization terminated successfully. Current function value: -28.201888 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.33415496 3.81173511] Tmp Energy: -28.201888122079087 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3341704770922647, 4.0022686490813735] Optimization terminated successfully. Current function value: -28.201888 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.33415497 3.81173507] Tmp Energy: -28.20188812207915 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3341704770922647, 4.192852870466202] Optimization terminated successfully. Current function value: -28.201888 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.33415495 3.81173509] Tmp Energy: -28.201888122079097 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3341704770922647, 4.383437091851028] Optimization terminated successfully. Current function value: -28.201888 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.33415495 3.81173516] Tmp Energy: -28.201888122079108 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3341704770922647, 4.574021313235855] Optimization terminated successfully. Current function value: -28.201888 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.33415496 3.81173509] Tmp Energy: -28.20188812207918 -------- Lattice Constants: [2.33415497 3.81173513] Energy: -28.201888122079215 Lattice Constants: 2.334154967496461 3.81173513021702 [ { "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" [ "Se" "Se" ] } "a" { "source-value" 2.334154967496461 "source-unit" "angstrom" } "c" { "source-value" 3.81173513021702 "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" 28.201888122079215 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Se" "Se" ] } "a" { "source-value" 2.334154967496461 "source-unit" "angstrom" } "c" { "source-value" 3.81173513021702 "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" } } ]