you need to compute the three charges with the same parameters
stefano
On 12/08/2017 16:20, Bibhas Manna wrote:
Dear All,
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:
∆ρ=ρAB – ρA-ρB
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.
Unfortunately, I got an error in the output log: *Error in routine
chdens (1):
incompatible gcutm or dual or ecut*
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?
I am sharing my input and output files for your kind considerations.
Can you help me to solve this problem?
Thanks with regards,
Bibhas Manna
Research Scholar,
IIT Kharagpur, India
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