[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
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