you need to compute the three charges with the same parameters

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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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