[QE-users] Smaller xsf files from postproc?

[Christoph Wolf]

Dear all,

I am trying to get smaller xsf files from post-proc but I can't figure out
how to get pp to accept my nx,ny,nz.

My FFT grid is 451 451 226 and the grid in the xsf file is always identical
with that grid,  irrespective of my choice of nx, ny, nz. I use the
following input file:

&inputpp
/
&PLOT
 nfile          = 1
 filepp(1)      = "plot_num_3.dat"
 weight(1)      = 1.0
 iflag          = 3
 output_format  = 3
 nx             = 25
 ny             = 25
 nz             = 10
 e1(1)          = 1.0
 e1(2)          = 0.0
 e1(3)          = 0.0
 e2(1)          = 0.0
 e2(2)          = 1.0
 e2(3)          = 0.0
 e3(1)          = 0.0
 e3(2)          = 0.0
 e3(3)          = 0.5
 x0(1)          = 0.0
 x0(2)          = 0.0
 x0(3)          = 0.0
 fileout        = "orb-E--small.xsf"
/

if I read the manual correctly pp.x should read this input if output_format
= 3 and iflag = 3 but the header of the xsf file reads:

3D_PWSCF
DATAGRID_3D_UNKNOWN
         451         451         226
  0.000000  0.000000  0.000000
 30.000000  0.000000  0.000000
  0.000000 30.000000  0.000000
  0.000000  0.000000 15.000000
  0.400448E-03  0.400643E-03  0.400946E-03  0.400528E-03  0.402478E-03
 0.398859E-03
  0.400096E-03  0.402191E-03  0.402331E-03  0.399803E-03  0.399777E-03
 0.402474E-03
  0.397577E-03  0.401917E-03  0.400642E-03  0.399830E-03  0.400436E-03
 0.400926E-03
  0.400078E-03  0.400216E-03  0.400652E-03  0.400283E-03  0.401179E-03
 0.400973E-03

the output of pp.x is:

     Program POST-PROC v.6.5 starts on  3Apr2020 at 13:41:58

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Reading header from file  plot_num_3.dat
     Reading data from file  plot_num_3.dat

     Writing data to be plotted to file orb-E--small.xsf
     Requested parallelepiped sides :   1.0000  1.0000  0.5000
     Redefined parallelepiped sides :   1.0000  1.0000  0.5000
     Requested parallelepiped origin:   0.0000  0.0000  0.0000
     Redefined parallelepiped origin:   0.0000  0.0000  0.0000

     Min, Max, Total, Abs charge:   0.000000 31.259263 36.507297 36.509891
     Plot Type: 3D                     Output format: XCrySDen

     POST-PROC    :     17.29s CPU     53.05s WALL


what am I missing...?

Thanks in advance!


best,
Chris


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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