If the system is Cd6Se6, then X is Cd6Se6. X refers to the calculated particle/molecule.
On Thu, Feb 28, 2013 at 10:35 AM, Paolo Giannozzi <giannozz at democritos.it>wrote: > 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 > > > _______________________________________________ > 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/20130228/0209a671/attachment.html
