[QE-users] Fwd: How to generate complete q-points from reduced number of q-points by ph.x
-- Forwarded message - From: SPPU/05097P/2021 OYOMO BILL C Date: Sun, Jan 29, 2023 at 11:50 PM Subject: How to generate complete q-points from reduced number of q-points by ph.x To: 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? please ind attached ph.in file that I used . Regards, Bill -- &inputph outdir="./tmp/", prefix="Ti2CdC", tr2_ph = 1d-6, ldisp = .true., nq1=6, nq2=6, nq3=2, amass(1)= 47.867, amass(2)=112.411, amass(3)=12.0107, fildyn='dyn.out', / ___ 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
[QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable
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? ___ 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
Re: [QE-users] users Digest, Vol 186, Issue 28
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 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 > To: Quantum ESPRESSO users Forum , > AISWARYA CHANDRAN > 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 > To: > Subject: Re: [QE-users] How to grnrrate complete q-points from the > reduced number of q-points by ph.x executable > Message-ID: > 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-poin
[QE-users] Restarting MD calculation from previous interrupted run
Hello everyone, I have tried restarting an MD calculations from previous run after it stopped due to the exceeded wall time but the calculation starts from scratch. So my question is, can MD calculations be restarted from previous runs? if not what are the internal parallelization settings in qe input file to speed up the calculation and finish within the 48 hrs wall time specified. I have attached the input file and the submission script used to submit the calculation on psc. Kind Regards. md.slurm Description: Binary data Ti2CdC_md.in Description: Binary data ___ 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
[QE-users] Fwd: error in routine check atoms(1)
-- Forwarded message - From: SPPU/05097P/2021 OYOMO BILL C Date: Sun, Apr 9, 2023 at 8:37 PM Subject: error in routine check atoms(1) To: Hello everyone, I get the following error I try to run an MD calculation using a supercell created by xcrysden: %% Error in routine check_atoms (1): atoms # 1 and # 25 differ by lattice vector ( 0,-1, 0) in crystal axis %% stopping ... How do I solve the problem? Kindly look at the attached input file. Also, please let me know If there is any other tool for generating a supercell with atoms of the same unit cell arranged together rather than atoms of the same type of elements arranged together, which is what phonopy generates. Thank you, Bill C Oyomo. nacl_md.in Description: Binary data ___ 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
