Dear Giuseppe, Thank you very much for your reply.
Sincerely yours, Ariadni ________________________________ From: users <[email protected]> on behalf of Giuseppe Mattioli <[email protected]> Sent: 01 December 2022 17:07 To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Charge density difference of two structures that are a bit different (cell+geometry) 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]> _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
