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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