Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_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: -2.984294 Iterations: 32 Function evaluations: 66 Tmp Lattice Constants: [1.92869627] Tmp Energy: -2.9842943899034724 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- 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: [1.9286962658166884, 2.5196382506998383] Optimization terminated successfully. Current function value: -4.461560 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.53955357 2.09830981] Tmp Energy: -4.461560334248134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9286962658166884, 2.6771156413685775] Optimization terminated successfully. Current function value: -4.461560 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.53955358 2.09830982] Tmp Energy: -4.461560334248128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9286962658166884, 2.8345930320373176] Optimization terminated successfully. Current function value: -4.461560 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.53955358 2.09830981] Tmp Energy: -4.461560334248132 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9286962658166884, 2.9920704227060573] Optimization terminated successfully. Current function value: -4.461560 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.53955359 2.09830981] Tmp Energy: -4.461560334248132 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9286962658166884, 3.1495478133747974] Optimization terminated successfully. Current function value: -3.063552 Iterations: 86 Function evaluations: 194 Tmp Lattice Constants: [1.84750905 3.63716742] Tmp Energy: -3.0635521046968366 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9286962658166884, 3.3070252040435375] Optimization terminated successfully. Current function value: -3.063552 Iterations: 86 Function evaluations: 195 Tmp Lattice Constants: [1.84750904 3.69359384] Tmp Energy: -3.0635521046968366 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9286962658166884, 3.4645025947122776] Optimization terminated successfully. Current function value: -3.063552 Iterations: 87 Function evaluations: 193 Tmp Lattice Constants: [1.84750905 3.64419252] Tmp Energy: -3.0635521046968366 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9286962658166884, 3.621979985381017] Optimization terminated successfully. Current function value: -3.063552 Iterations: 84 Function evaluations: 202 Tmp Lattice Constants: [1.84750905 3.94898451] Tmp Energy: -3.063552104696837 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9286962658166884, 3.7794573760497565] Optimization terminated successfully. Current function value: -3.063552 Iterations: 99 Function evaluations: 220 Tmp Lattice Constants: [1.84750905 4.00368663] Tmp Energy: -3.063552104696837 -------- Lattice Constants: [2.53955357 2.09830981] Energy: -4.461560334248134 Lattice Constants: 2.539553574645752 2.0983098094725596 [ { "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" 2.539553574645752 "source-unit" "angstrom" } "c" { "source-value" 2.0983098094725596 "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" 4.461560334248134 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.539553574645752 "source-unit" "angstrom" } "c" { "source-value" 2.0983098094725596 "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" } } ]