2. Pencil decomposition (Suraj P) Quantum Espresso automatically chooses Slab decomposition, the error you are encountering can be avoided by reducing the number of processors you are requesting in your command: mpirun -np xx pw.x -i file.in -o|tee file.out. if in case you feel that you want to use the same number of processors, then use the command that commands Quantum espresso to use Pencil decomposition instead of the default Slab decomposition: mpirun -np xx pw.x -pd .true. -i file.in -o|tee file.out. Take note that the number of processors the QE picks depends on the MPI software installed, example if your machine is installed with mpich, the command mpirun -np 8 the machine will pick 8 logical processors, if your machine is installed with openmpi, the command mpirun -np 8, the machine will pick 16 logical processors.
*Robinson J. Musembi (PhD)* Solid State and Materials Research Department of Physics, University of Nairobi P.O. Box 30197 Nairobi On Mon, Jul 22, 2024 at 1:01 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. Phonon calculation error. (Gulshan Kumar) > 2. Pencil decomposition (Suraj P) > 3. Re: Pencil decomposition (Ghosh, Prasenjit) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 21 Jul 2024 18:28:39 +0530 > From: Gulshan Kumar <kumarguls...@iitgn.ac.in> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: [QE-users] Phonon calculation error. > Message-ID: > <CABjxb4RhYCfE=A58Dp6grO+cWK-f= > 6cj9-fpzkuj_mnioox...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi everyone, > > I am getting the error in phonon calculation: > > kpoint 54 ibnd 81 solve_linter: root not converged NaN > > Pert. # 1: Fermi energy shift (Ry) = NaN NaN > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine broyden (1): > factorization > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > My input file is : > > > &inputph > prefix = 'a1' > amass(1) = 26.982 > amass(2) = 9.012 > amass(3) = 1.008 > amass(4) = 15.999 > amass(5) = 28.085 > outdir = './pwscf_out/' > fildyn = 'phonon.dyn' > trans = .true. > ldisp = .true. > nq1 = 6 > nq2 = 6 > nq3 = 6 > start_q = 1 > last_q = 1 > tr2_ph = 1.0d-14 > alpha_mix(1) = 0.7 > alpha_mix(2) = 0.3 > diagonalization = 'david' > / > 0.0 0.0 0.0 > > my k points in input file are : > > *6 6 6 1 1 1* > Thank you for the help > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20240721/553e24dc/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Mon, 22 Jul 2024 11:09:06 +0530 (IST) > From: Suraj P <sur...@iitkgp.ac.in> > To: users <users@lists.quantum-espresso.org> > Subject: [QE-users] Pencil decomposition > Message-ID: > <577399914.4146722.1721626746365.javamail.zim...@iitkgp.ac.in> > Content-Type: text/plain; charset="utf-8" > > Dear QE users, > Im getting an error when I have done vc-relax calcualtion for Ni2P > hexagonal lattice asking me to use pencil decomposition. Under which cards > and what comment should be written to eliminate this error. > Im attaching the input and output files of the same. kindly have a look > into these. > > Thanking you, > Suraj > Research student, > IIT Kharagpur > -------------- next part -------------- > An embedded and charset-unspecified text was scrubbed... > Name: Ni2Pvcrelax.in > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20240722/bc096330/attachment-0002.ksh > > > -------------- next part -------------- > An embedded and charset-unspecified text was scrubbed... > Name: Ni2Pvcrelax.out > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20240722/bc096330/attachment-0003.ksh > > > > ------------------------------ > > Message: 3 > Date: Mon, 22 Jul 2024 14:45:56 +0530 (IST) > From: "Ghosh, Prasenjit" <pgh...@iiserpune.ac.in> > To: users <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Pencil decomposition > Message-ID: > <953161903.13048274.1721639756396.javamail.zim...@iiserpune.ac.in> > Content-Type: text/plain; charset=utf-8 > > In the command line you should add the following: > > -pd .true. > > For eg. > > $/path_to_your_mpirun/mpirun -np 4 /path_to_your_qe/pw.x -pd .true. < > name_of_input_file > name_of_output_file > > With regards, > Prasenjit > > ----- Original Message ----- > From: "Suraj P" <sur...@iitkgp.ac.in> > To: "users" <users@lists.quantum-espresso.org> > Sent: Monday, July 22, 2024 11:09:06 AM > Subject: [QE-users] Pencil decomposition > > Dear QE users, > Im getting an error when I have done vc-relax calcualtion for Ni2P > hexagonal lattice asking me to use pencil decomposition. Under which cards > and what comment should be written to eliminate this error. > Im attaching the input and output files of the same. kindly have a look > into these. > > Thanking you, > Suraj > Research student, > IIT Kharagpur > _______________________________________________ > 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 > > > ------------------------------ > > 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 204, Issue 18 > ************************************** >
_______________________________________________ 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
