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<div class="moz-cite-prefix">you need to compute the three charges
with the same parameters<br>
<br>
stefano<br>
<br>
On 12/08/2017 16:20, Bibhas Manna wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAM_TCnCTdGs8RzCW9vca6uy0RqhWDHeniW2TY0jBqDT+8MeakA@mail.gmail.com">
<div dir="ltr">Dear All,<br>
<br>
I am very new to Quantum Espresso. I want to get a charge
density difference plot for a gas molecule adsorbed on the
single layer graphene surface. Presently I am using pp.x to
compute the same in QE v.5.1 following an equation:<br>
<br>
∆ρ=ρAB – ρA-ρB<br>
<br>
Where, ρAB, ρA and ρB are the charge densities of graphene
-molecule complex, graphene and molecule respectively. I have
successfully computed all of these three charge densities using
pp.x. Now, I am trying to find out the charge density difference
using pp.x with nfile = 3, while all of these three charge files
are available to me as inputs.<br>
<br>
Unfortunately, I got an error in the output log: <b>Error in
routine chdens (1):<br>
incompatible gcutm or dual or ecut</b><br>
<br>
Since, I have different number of atoms in each of the three
files, how can I make the charge files having same number of
atomic coordinates?<br>
<br>
I am sharing my input and output files for your kind
considerations.<br>
<br>
Can you help me to solve this problem?<br>
<br>
Thanks with regards,<br>
Bibhas Manna<br>
Research Scholar,<br>
IIT Kharagpur, India<br>
<br>
</div>
<br>
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