Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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: -3.795774 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.28120246] Tmp Energy: -3.7957739368340686 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.795774 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.28120241] Tmp Energy: -3.7957739368341366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.795774 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.28120241] Tmp Energy: -3.795773936834131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.2812024107202884, 2.980150350011523] Optimization terminated successfully. Current function value: -5.144104 Iterations: 83 Function evaluations: 166 Tmp Lattice Constants: [2.49926163 2.49391602] Tmp Energy: -5.144104482478304 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.2812024107202884, 3.166409746887243] Optimization terminated successfully. Current function value: -5.144104 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [2.49926163 2.49391601] Tmp Energy: -5.144104482478303 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.2812024107202884, 3.352669143762963] Optimization terminated successfully. Current function value: -5.144104 Iterations: 80 Function evaluations: 158 Tmp Lattice Constants: [2.49926164 2.49391602] Tmp Energy: -5.144104482478305 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.2812024107202884, 3.538928540638683] Optimization terminated successfully. Current function value: -5.144104 Iterations: 90 Function evaluations: 180 Tmp Lattice Constants: [2.49926164 2.49391602] Tmp Energy: -5.144104482478303 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.2812024107202884, 3.7251879375144035] Optimization terminated successfully. Current function value: -4.788232 Iterations: 84 Function evaluations: 190 Tmp Lattice Constants: [1.9011169 4.54474049] Tmp Energy: -4.788232291594561 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.2812024107202884, 3.911447334390124] Optimization terminated successfully. Current function value: -4.788232 Iterations: 94 Function evaluations: 203 Tmp Lattice Constants: [1.9011169 4.70121499] Tmp Energy: -4.788232291594561 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.2812024107202884, 4.097706731265844] Optimization terminated successfully. Current function value: -4.788232 Iterations: 87 Function evaluations: 194 Tmp Lattice Constants: [1.9011169 4.71895661] Tmp Energy: -4.7882322915945625 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.2812024107202884, 4.2839661281415635] Optimization terminated successfully. Current function value: -4.788232 Iterations: 89 Function evaluations: 198 Tmp Lattice Constants: [1.9011169 4.69335037] Tmp Energy: -4.788232291594563 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.2812024107202884, 4.470225525017284] Optimization terminated successfully. Current function value: -4.788232 Iterations: 89 Function evaluations: 200 Tmp Lattice Constants: [1.9011169 4.68768083] Tmp Energy: -4.788232291594562 -------- Lattice Constants: [2.49926164 2.49391602] Energy: -5.144104482478305 Lattice Constants: 2.4992616352374464 2.4939160168873955 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.4992616352374464 "source-unit" "angstrom" } "c" { "source-value" 2.4939160168873955 "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" 5.144104482478305 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.4992616352374464 "source-unit" "angstrom" } "c" { "source-value" 2.4939160168873955 "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" } } ]