[QE-users] Charge density difference of two structures that are a bit different (cell+geometry)

[Giuseppe Mattioli]

Dear Ariadni
You may manually define all the grids in the pw.x input (look inside  
INPUT_PW.txt). However, in my experience, when you try to calculate  
difference density maps in structures in which the atoms don't hold  
the very same positions you obtain strong oscillations due to the  
shift that make the results particularly unclear and useless.
HTH
Giuseppe

Quoting Ariadni BOZIKI <ariadni.boziki at uni.lu>:

> Dear all,
>
> I am trying to calculate the charge density difference of two  
> structures. The two structures are a bit different in the sense that  
> the second one is a bit distorted (cell+structure) with respect to  
> the first one, but they have the same number of atoms. I searched in  
> the mailing list, and I could not find a thread where you address  
> this issue. Please correct me if this has already been addressed.  
> More specifically, I was wondering if there is a way to predefine  
> the same grid for both structures even that they are a bit different  
> with respect to each other, so that the charge density difference  
> calculation can be performed successfully.
>
> Thank you in advance.
>
> Sincerely yours,
>
> Ariadni Boziki
> University of Luxembourg



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>