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 following a technique (using pp.x) similar to that of ground state energy calculation:

∆ρ=ρAB – ρA-ρB

Where, ρAB, ρA and ρB are the charge densities of graphene -molecule complex, graphene and molecule respectively.

Presently I am  trying to solve that using pp.x with nfile = 3. All three charge files are available to me. However in the output log I am getting an error: 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 anyone help me to solve this problem?

Thanks.

Bibhas Manna

IIT Kharagpur, India