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, and the charge-desity.xml only contains <z.1> to <z.72> , what is the relation between charge desity grid, and the number of K000XX folders.
I also do not know why we define Main grid and wavefunction grid respectively ? Since the grid number are determined by the same ecutwfc , 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 ? Many thanks -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081014/5ba1febb/attachment.htm
