[QE-users] Error in difference charge density

[LEUNG Clarence]

Dear QE users,

I am using pp.x in QE6.4 to calculate the DCD by DCD = C(ldh-gp) - C (ldh) -C (gp) . However the pp.x will stop without any error as follows:

     Program POST-PROC v.6.3 starts on 22Sep2019 at 14:54:26

     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  ldh-gp
     Reading data from file  ldh-gp
     Reading data from file  ldh

The input file are

&INPUTPP
/
&PLOT
  nfile = 3 ,
  filepp(1) ='ldh-gp',
  filepp(2) ='ldh',
  filepp(3) ='np-gp',
  weight(1) = 1.0,
  weight(2) = -1.0,
  weight(3) = -1.0,
  iflag = 3 ,
  output_format = 5 ,
  fileout='ldh-gp-dcd.xsf' ,
/

1:
&INPUTPP
  outdir='',
  prefix='ldh-gp',
  filplot = 'ldh-gp'
  plot_num= 0
  spin_component=0
/
&PLOT
  nfile = 1 ,
  filepp(1) = 'ldh-gp' ,
  weight(1) = 1.0,
  iflag = 3 ,
  output_format = 5 ,
  fileout='ldh-gp.xsf' ,
/

2:
&INPUTPP
  prefix= 'ldh'
  outdir= ''
  filplot = 'ldh'
  plot_num= 0
  spin_component=0
/
&PLOT
  nfile = 1 ,
  filepp(1) = 'ldh' ,
  weight(1) = 1.0,
  iflag = 3 ,
  output_format = 5 ,
  fileout='ldh.xsf' ,
/

3
&INPUTPP
  outdir='',
  prefix='gp',
  filplot = 'np-gp'
  plot_num= 0
  spin_component=0
/
&PLOT
  nfile = 1 ,
  filepp(1) ='np-gp',
  weight(1) = 1.0,
  iflag = 3 ,
  output_format = 5 ,
  fileout='np-gp.xsf' ,
/

Thanks
Clarence
City University of Hong Kong

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190922/866d12bf/attachment.html>