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
I didn't work with QE much, but generally, you want to use the same unit cell box for all three individual calculations with the same energy cutoff. HTH.
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