[Pw_forum] pp.x filplot defined on k-grid?

Bo Qiu 200210qb at gmail.com
Fri Apr 26 22:07:01 CEST 2013


Dear developers and users,

I have a few quick questions about the output relating to pp.x:

si.pot.in
-------------------------------
&inputPP
   prefix='silicon'
   outdir='./tmp',
   plot_num=1
   filplot = 'si.pot'
/
&plot
   nfile=1,
   iflag=3,
   filepp(1)='si.pot',
   output_format=3,
   nx=30, ny=30, nz=30
/
--------------------------------

the output si.pot contains potential V data defined on a FFT grid instead
of xyz grid, right?
Also, the grid density in si.pot is defined by the ecut value in the
preceding scf run?

Inside the standard output file si.pot.out , the data after
BEGIN_BLOCK_DATAGRID_3D
3D_PWSCF
DATAGRID_3D_UNKNOWN

are the potential V data that are Fourier transformed onto the xyz grid
defined by nx, ny, nz in the si.pot.in.

Am I right about all these? Thanks a lot for your help!

-- 
Thanks,
Bo Qiu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130426/93745307/attachment.html>


More information about the users mailing list