Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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: -4.164805 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.96827393] Tmp Energy: -4.164805112273208 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.164805 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [2.96827385] Tmp Energy: -4.164805112273186 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.164805 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.96827391] Tmp Energy: -4.164805112273195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.164805 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.96827385] Tmp Energy: -4.164805112273199 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.164805 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.96827387] Tmp Energy: -4.1648051122732035 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9682739265263107, 3.8777368196250386] Optimization terminated successfully. Current function value: -4.164881 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.97339442 4.83045708] Tmp Energy: -4.164881448570663 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9682739265263107, 4.120095370851604] Optimization terminated successfully. Current function value: -4.164881 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.97339441 4.83045707] Tmp Energy: -4.164881448570663 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9682739265263107, 4.362453922078169] Optimization terminated successfully. Current function value: -4.164881 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.97339441 4.83045707] Tmp Energy: -4.164881448570664 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9682739265263107, 4.604812473304733] Optimization terminated successfully. Current function value: -4.164881 Iterations: 62 Function evaluations: 141 Tmp Lattice Constants: [2.97339442 4.83045705] Tmp Energy: -4.164881448570663 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9682739265263107, 4.847171024531298] Optimization terminated successfully. Current function value: -4.164881 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.97339442 4.83045706] Tmp Energy: -4.164881448570664 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9682739265263107, 5.089529575757863] Optimization terminated successfully. Current function value: -4.164881 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.97339441 4.83045711] Tmp Energy: -4.164881448570663 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9682739265263107, 5.3318881269844285] Optimization terminated successfully. Current function value: -4.164881 Iterations: 63 Function evaluations: 142 Tmp Lattice Constants: [2.9733944 4.83045707] Tmp Energy: -4.164881448570662 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9682739265263107, 5.574246678210993] Optimization terminated successfully. Current function value: -4.164881 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.97339443 4.830457 ] Tmp Energy: -4.164881448570663 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9682739265263107, 5.816605229437558] Optimization terminated successfully. Current function value: -4.164881 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.97339442 4.83045702] Tmp Energy: -4.164881448570663 -------- Lattice Constants: [2.97339441 4.83045707] Energy: -4.164881448570664 Lattice Constants: 2.973394409288538 4.8304570747080735 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.973394409288538 "source-unit" "angstrom" } "c" { "source-value" 4.8304570747080735 "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" 4.164881448570664 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.973394409288538 "source-unit" "angstrom" } "c" { "source-value" 4.8304570747080735 "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" } } ]