yumin qian wrote: > I have done a scf calculation of ground state Pbnm CaCrO3 crystal , the > total band nbnd=101 > there are 152 irreducible k-points ,but the output file in X.save > directory only contians 76 folders : K00001-K00076
so there are 76 irreducible k-points, and since you are using LSDA, the code doubles the number of k-points during the calculation, so that you have 76 k-points for spin-up states and 76 for spin-down. At the end, when results are saved, spin-up and spin-down states are collected into a single folder. > I also do not know why we define Main grid and wavefunction grid > respectively ? Since the grid number are determined by the same > ecutwfc not for USPP or PAW > , could someone explain more clearly about the all the grids system > (include FFT grid, and charge density grid in real or G-space) in DFT ? the best explanations I managed to produce are reported in the 3rd paper listed here: http://www.quantum-espresso.org/wiki/index.php/Ref:_First-principles_Molecular_Dynamics You can get a copy here: http://www.fisica.uniud.it/~giannozz/Papers/JCP_57.pdf Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
