[QE-users] How to Calculate Charge Density Difference

[Sherifdeen Bolarinwa]

Dear all,

I am new to QE and currently trying to lay my hands on charge density
difference calculations. Using instructions from the mailing list and other
internet sources, I have been able to perform the charge density for the
composite and each of the constituent material using the same atomic
positions. Find my pp.x input below:

&INPUTPP
  prefix= 'beta'
  plot_num= 0
  filplot= "CO-all.charge"
  outdir= "./tmp"
/

&PLOT
  nfile= 1
  iflag=  3
  output_format= 6
  fileout= "CO_allcharge.cube"
  filepp(1)= "CO-all.charge"
  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)= 1.0
  x0(1)= 0.0, x0(2)= 0.0, x0(3)= 0.0,
/

What is not clear to me is how to now perform the difference. I would
appreciate a clear and stepwise guide. And subsequently, a suggestion of
any suitable application for making the isosurface plot.

Thanks in anticipation.
Sherifdeen
MSc. Student,
King AbdulAziz University, Jeddah
Saudi Arabia
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