[Pw_forum] question about output of SCF

[yumin qian]

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
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