[Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso
stefano de gironcoli
degironc at sissa.it
Sat Aug 12 16:29:44 CEST 2017
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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