Thanks for replying. X.rho.dat refers to the generated charge density file for X. For the first question, do you mean that if I set 'fast3d' to .false. and recompile it, the code will perform interpolation?
Best, Ruibin On Wed, Feb 27, 2013 at 4:21 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > On Tuesday 26 February 2013 22:52, Ruibin Liu wrote: > > > In pp.x, if plot_num=0, we can get the total charge density data, and if > we > > set output_format to be 3, it seems that we can also set the density of > > meshgrid as described by the Document for PP. However, whatever I change > > the nx, ny and nz numbers to be, the density of meshgrid won't change. > > the code performs interpolation in three dimensions only if there is > no other possibility. See variable "fast3d" in PP/src/hdens.f90. If it is > set to .true., the original FFT mesh is used. > > > Another question is how the charge density data is arrayed in the > > X.rho.dat? > > which file are you referring to? > > -- > Paolo Giannozzi, IOM-Democritos and DCFA, UniUD > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130227/0c0d767f/attachment.html
