[QE-users] Charge density difference

[Leonid Kahle]

Hello,

FYI, would be nice to explain your problem a bit more verbosely.
In short, you can plot charge density and the differences using the 
postprocessing of QE:

Input for calculation 1 (calculation of charge density 1) Insert correct 
outdir and prefix for it to work for you:

&INPUTPP
   prefix = 'calculation1'
   outdir = './out/'
   filplot='charge1.dat'
   plot_num=0
/

Input for calculation 2 (calculation of charge density 2):

&INPUTPP
   prefix = 'calculation2'
   outdir = './out/'
   filplot='charge2.dat'
   plot_num=0
/

Input for plotting the difference (1-2):

&INPUTPP
/
&PLOT
   nfile=2
   filepp(1)='charge1.dat'
   filepp(2)='charge2.dat'
   weight(1)=1.0
   weight(2)=-1.0
   iflag=3
   output_format=5
   fileout='difference.xsf'
/

You run all of these files with the pp.x executable of QE, and can 
visualize the data in difference.xsf with xcrysden.
For the documentation, see 
https://www.quantum-espresso.org/Doc/INPUT_PP.html

     Leonid Kahle

/Doctoral Assistant //EPFL STI IMX THEOS////CH-1015 Lausanne (Switzerland)/

On 6/24/19 8:27 AM, Mayuri Bora wrote:
> How can we plot charge density difference plot using QE?
>
> Mayuri Bora
> Researh Scholar
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
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