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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