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.
On Tue, Jan 31, 2023 at 2:01 PM <users-requ...@lists.quantum-espresso.org> wrote: > Send users mailing list submissions to > users@lists.quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > users-requ...@lists.quantum-espresso.org > > You can reach the person managing the list at > users-ow...@lists.quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: How to solve Error in routine C_bands Too many bands are > not converged? (Paolo Giannozzi) > 2. Re: How to grnrrate complete q-points from the reduced number > of q-points by ph.x executable (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 30 Jan 2023 12:21:10 +0100 > From: Paolo Giannozzi <paolo.gianno...@uniud.it> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>, > AISWARYA CHANDRAN <aiswarya_p21000...@nitc.ac.in> > Subject: Re: [QE-users] How to solve Error in routine C_bands Too many > bands are not converged? > Message-ID: <6c14f7b8-c07a-ba91-0eb1-58f41ac0e...@uniud.it> > Content-Type: text/plain; charset=UTF-8; format=flowed > > You should first of all verify whether you have the same error with PBE. > If so, there might be a problem in your structure; if not, it might be a > problem with M06, which if I remember correctly is a meta-GGA > functional. Meta-GGA functionals often produce numerical instabilities. > > Paolo > > On 1/30/23 08:00, AISWARYA CHANDRAN wrote: > > > > You don't often get email from aiswarya_p21000...@nitc.ac.in. Learn why > > this is important <https://aka.ms/LearnAboutSenderIdentification> > > > > > > __ __ > > > > I am doing the optimization of a system of 51 atoms containing two > > dfferent types of atoms C and N using M06 functional.I used the ONCV > > pseudo potential for both C_ONCV_PBE-1.0.UPF and? N_ONCV_PBE- 1.0? .UPF > > ?for C and N respectively.But I am getting an output with the error : > > * > > * > > *Error in routine C_bands* > > *Too many bands are not converged* > > * > > * > > * > > * > > I changed the pseudo potential for C and N as C_ONCV_PBE-1.2.UPF and > > N_ONCV_PBE- 1.2.UPF? . Again it shows the same error > > * > > * > > *Error in routine C_bands* > > *Too many bands are not converged* > > * > > * > > What is the reason behind the problem.How can I solve this ? > > Thanks in advance > > > > __ __ > > > > > > _______________________________________________ > > 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 users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > ------------------------------ > > Message: 2 > Date: Mon, 30 Jan 2023 12:38:47 +0100 > From: Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> > To: <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] How to grnrrate complete q-points from the > reduced number of q-points by ph.x executable > Message-ID: <b4744ca4-6478-dfd1-40c3-45849af20...@cnrs.fr> > Content-Type: text/plain; charset="utf-8"; Format="flowed" > > On 1/30/23 05:46, SPPU/05097P/2021 OYOMO BILL C wrote: > > > > Hello , > > > > When I run ph. x, it generates 4 q-points, and in the output, I have > > only dyn0, dyn1, dyn3 and dyn4. My request is to suggest a way to go > > out of this problem so that I can obtain all complete 8 q-points from > > the reduced number of q-points. How do I use the ?q2qstqr.x executable > > to do this? > > > > In a normal phonon calculation, all the points are generated. Each > dynamical matrix file contains all the q-point that form a star (i.e. > more than one, just scroll down). Using q2qstar is only necessary if for > some reason you only have one q-point, in this case the syntax is > > q2qstar.x dynfile > > hth > > > > > > _______________________________________________ > > 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 listus...@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit? > phone: +33 (0)1 442 79822 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 <https://anharmonic.github.io/23-24/423> B115, 4 place Jussieu > 75252 Paris CX 05 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20230130/2f292b0a/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 186, Issue 28 > ************************************** >
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