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 <[email protected]>:
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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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