Element = Lattice = Model = Element: Md Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -3.620181 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.41667124] Tmp Energy: -3.62018081459 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.620181 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.41667123] Tmp Energy: -3.62018081459 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.620181 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.41667124] Tmp Energy: -3.62018081459 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.620181 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.41667124] Tmp Energy: -3.62018081459 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.620181 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [3.41667124] Tmp Energy: -3.62018081459 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.4166712434380333, 4.463520621473978] Optimization terminated successfully. Current function value: -3.678119 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.34857265 5.75945246] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.4166712434380333, 4.7424906603161014] Optimization terminated successfully. Current function value: -3.678119 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.34857265 5.75945252] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.4166712434380333, 5.021460699158226] Optimization terminated successfully. Current function value: -3.678119 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [3.34857264 5.75945245] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.4166712434380333, 5.300430738000349] Optimization terminated successfully. Current function value: -3.678119 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.34857263 5.7594525 ] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.4166712434380333, 5.579400776842473] Optimization terminated successfully. Current function value: -3.678119 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.34857263 5.75945243] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.4166712434380333, 5.858370815684596] Optimization terminated successfully. Current function value: -3.678119 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.34857264 5.75945245] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.4166712434380333, 6.1373408545267205] Optimization terminated successfully. Current function value: -3.678119 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.34857264 5.75945247] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.4166712434380333, 6.416310893368843] Optimization terminated successfully. Current function value: -3.678119 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.34857262 5.75945253] Tmp Energy: -3.67811942928 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.4166712434380333, 6.695280932210967] Optimization terminated successfully. Current function value: -3.678119 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.34857262 5.75945253] Tmp Energy: -3.67811942928 -------- Lattice Constants: [3.34857264 5.75945245] Energy: -3.67811942928 Lattice Constants: 3.34857264369 5.75945244904 [ { "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" [ "Md" "Md" ] } "a" { "source-value" 3.348572643690246 "source-unit" "angstrom" } "c" { "source-value" 5.7594524490437715 "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" 3.6781194292802772 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Md" "Md" ] } "a" { "source-value" 3.348572643690246 "source-unit" "angstrom" } "c" { "source-value" 5.7594524490437715 "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" } } ]