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<div class="gmail_quote"><br>I have done a scf calculation of ground state Pbnm CaCrO3 crystal , the total band nbnd=101 </div>
<div class="gmail_quote">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. </div>
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<div class="gmail_quote"> 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 ?</div>
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<div class="gmail_quote"> Many thanks <br clear="all"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br>
<a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>P.O.Box 603 Beijing 100190<br>China <br><br></div></div>