[QE-users] users Digest, Vol 204, Issue 18
Robinson Juma Musembi
musembirj at uonbi.ac.ke
Mon Jul 22 13:24:52 CEST 2024
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-request at lists.quantum-espresso.org>
wrote:
> Send users mailing list submissions to
> users at 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-request at lists.quantum-espresso.org
>
> You can reach the person managing the list at
> users-owner at 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 <kumargulshan at iitgn.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Phonon calculation error.
> Message-ID:
> <CABjxb4RhYCfE=A58Dp6grO+cWK-f=
> 6cJ9-fPZkuj_mnioOXJmQ at 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 <surajp at iitkgp.ac.in>
> To: users <users at lists.quantum-espresso.org>
> Subject: [QE-users] Pencil decomposition
> Message-ID:
> <577399914.4146722.1721626746365.JavaMail.zimbra at 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" <pghosh at iiserpune.ac.in>
> To: users <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Pencil decomposition
> Message-ID:
> <953161903.13048274.1721639756396.JavaMail.zimbra at 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" <surajp at iitkgp.ac.in>
> To: "users" <users at 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 at 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 204, Issue 18
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240722/b4abc879/attachment.html>
More information about the users
mailing list