Bulk Si BASIC INFO ---------- Generated by: PWSCF Method: DFT DFT Functional: unknown Pseudopotential unknown Plane-wave cutoff (au) 7.5 Spin polarized: F Total energy (au per primitive cell) -62.76695352625196 Kinetic energy (au per primitive cell) 0.E+0 Local potential energy (au per primitive cell) 0.E+0 Non local potential energy(au per primitive cell) 0.E+0 Electron electron energy (au per primitive cell) 0.E+0 Ion ion energy (au per primitive cell) -67.208144397949283 Number of electrons per primitive cell 64 GEOMETRY -------- Number of atoms per primitive cell 16 Atomic number and position of the atoms(au) 14 -1.282415538750 -1.282415538750 -1.282415538750 14 -1.282415538750 3.847246616250 3.847246616250 : : 14 11.541739848750 6.412077693750 6.412077693750 14 11.541739848750 11.541739848750 11.541739848750 Primitive lattice vectors (au) 10.259324310000 10.259324310000 0.000000000000 0.000000000000 10.259324310000 10.259324310000 10.259324310000 0.000000000000 10.259324310000 G VECTORS --------- Number of G-vectors 2085 Gx Gy Gz (au) 0.000000000000 0.000000000000 0.000000000000 -0.306218280918 -0.306218280918 -0.306218280918 -0.306218280918 -0.306218280918 0.306218280918 : : 2.143527966427 2.755964528263 1.531091404591 1.531091404591 3.368401090099 0.918654842754 Blip grid 20 20 20 WAVE FUNCTION ------------- Number of k-points 1 k-point # ; # of bands (up spin/down spin) ; k-point coords (au) 1 32 0 0.0000000000000000 0.0000000000000000 0.0000000000000000 Band, spin, eigenvalue (au), localized 1 1 -0.015443213499 F Blip coefficients -0.347534087942 -0.517756216863 -0.528529751776 : : -0.450993755155 0.024823593723 -0.022992059309 Band, spin, eigenvalue (au) 2 1 -0.009057759900 Blip coefficients -0.097602672632 -0.176031268912 -0.188226226118 : : (for 32 bands)