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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Dear Giuseppe,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Thank you very much for your reply.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Sincerely yours,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Ariadni<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> 01 December 2022 17:07<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Charge density difference of two structures that are a bit different (cell+geometry)</font>
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Dear Ariadni<br>
You may manually define all the grids in the pw.x input (look inside <br>
INPUT_PW.txt). However, in my experience, when you try to calculate <br>
difference density maps in structures in which the atoms don't hold <br>
the very same positions you obtain strong oscillations due to the <br>
shift that make the results particularly unclear and useless.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Ariadni BOZIKI <ariadni.boziki@uni.lu>:<br>
<br>
> Dear all,<br>
><br>
> I am trying to calculate the charge density difference of two <br>
> structures. The two structures are a bit different in the sense that <br>
> the second one is a bit distorted (cell+structure) with respect to <br>
> the first one, but they have the same number of atoms. I searched in <br>
> the mailing list, and I could not find a thread where you address <br>
> this issue. Please correct me if this has already been addressed. <br>
> More specifically, I was wondering if there is a way to predefine <br>
> the same grid for both structures even that they are a bit different <br>
> with respect to each other, so that the charge density difference <br>
> calculation can be performed successfully.<br>
><br>
> Thank you in advance.<br>
><br>
> Sincerely yours,<br>
><br>
> Ariadni Boziki<br>
> University of Luxembourg<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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