<div dir="ltr">In my case the ph.x executable only produces 4 dynamical matrix files instead of 8 dynamical matrix files as expected since I am using 2x2x2 qpoints.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 31, 2023 at 2:01 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: How to solve Error in routine C_bands Too many bands are<br>
not converged? (Paolo Giannozzi)<br>
2. Re: How to grnrrate complete q-points from the reduced number<br>
of q-points by ph.x executable (Lorenzo Paulatto)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 30 Jan 2023 12:21:10 +0100<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>,<br>
AISWARYA CHANDRAN <<a href="mailto:aiswarya_p210006cy@nitc.ac.in" target="_blank">aiswarya_p210006cy@nitc.ac.in</a>><br>
Subject: Re: [QE-users] How to solve Error in routine C_bands Too many<br>
bands are not converged?<br>
Message-ID: <<a href="mailto:6c14f7b8-c07a-ba91-0eb1-58f41ac0ec9c@uniud.it" target="_blank">6c14f7b8-c07a-ba91-0eb1-58f41ac0ec9c@uniud.it</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
You should first of all verify whether you have the same error with PBE. <br>
If so, there might be a problem in your structure; if not, it might be a <br>
problem with M06, which if I remember correctly is a meta-GGA <br>
functional. Meta-GGA functionals often produce numerical instabilities.<br>
<br>
Paolo<br>
<br>
On 1/30/23 08:00, AISWARYA CHANDRAN wrote:<br>
> <br>
> You don't often get email from <a href="mailto:aiswarya_p210006cy@nitc.ac.in" target="_blank">aiswarya_p210006cy@nitc.ac.in</a>. Learn why <br>
> this is important <<a href="https://aka.ms/LearnAboutSenderIdentification" rel="noreferrer" target="_blank">https://aka.ms/LearnAboutSenderIdentification</a>><br>
> <br>
> <br>
> __ __<br>
> <br>
> I am doing the optimization of a system of 51 atoms containing two <br>
> dfferent types of atoms C and N using M06 functional.I used the ONCV <br>
> pseudo potential for both C_ONCV_PBE-1.0.UPF and? N_ONCV_PBE- 1.0? .UPF <br>
> ?for C and N respectively.But I am getting an output with the error :<br>
> *<br>
> *<br>
> *Error in routine C_bands*<br>
> *Too many bands are not converged*<br>
> *<br>
> *<br>
> *<br>
> *<br>
> I changed the pseudo potential for C and N as C_ONCV_PBE-1.2.UPF and <br>
> N_ONCV_PBE- 1.2.UPF? . Again it shows the same error<br>
> *<br>
> *<br>
> *Error in routine C_bands*<br>
> *Too many bands are not converged*<br>
> *<br>
> *<br>
> What is the reason behind the problem.How can I solve this ?<br>
> Thanks in advance<br>
> <br>
> __ __<br>
> <br>
> <br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
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-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 30 Jan 2023 12:38:47 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" target="_blank">lorenzo.paulatto@cnrs.fr</a>><br>
To: <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] How to grnrrate complete q-points from the<br>
reduced number of q-points by ph.x executable<br>
Message-ID: <<a href="mailto:b4744ca4-6478-dfd1-40c3-45849af20b53@cnrs.fr" target="_blank">b4744ca4-6478-dfd1-40c3-45849af20b53@cnrs.fr</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
On 1/30/23 05:46, SPPU/05097P/2021 OYOMO BILL C wrote:<br>
><br>
> Hello ,<br>
><br>
> When I run ph. x, it generates 4 q-points, and in the output, I have <br>
> only dyn0, dyn1, dyn3 and dyn4. My request is to suggest a way to go <br>
> out of this problem so that I can obtain all complete 8 q-points from <br>
> the reduced number of q-points. How do I use the ?q2qstqr.x executable <br>
> to do this?<br>
><br>
<br>
In a normal phonon calculation, all the points are generated. Each <br>
dynamical matrix file contains all the q-point that form a star (i.e. <br>
more than one, just scroll down). Using q2qstar is only necessary if for <br>
some reason you only have one q-point, in this case the syntax is<br>
<br>
q2qstar.x dynfile<br>
<br>
hth<br>
<br>
<br>
><br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing <a href="mailto:listusers@lists.quantum-espresso.org" target="_blank">listusers@lists.quantum-espresso.org</a><br>
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-- <br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit?<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://anharmonic.github.io/23-24/423" rel="noreferrer" target="_blank">https://anharmonic.github.io/<br>
23-24/423</a> B115, 4 place Jussieu 75252 Paris CX 05<br>
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End of users Digest, Vol 186, Issue 28<br>
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</blockquote></div>