On Wed, 2013-02-27 at 16:54 -0500, Ruibin Liu wrote: > Thanks for replying. X.rho.dat refers to the generated charge density > file for X.
who is X? > For the first question, do you mean that if I set 'fast3d' to .false. > and recompile it, the code will perform interpolation? I mean that if you look how it is defined, you understand how it works. Do not forget that interpolation on a 3d grid is extremely slow if done via (slow) Fourier transform P. > > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
