<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:georgia,serif"><div class="gmail_default"><span style="font-family:Arial,Helvetica,sans-serif">2. Pencil decomposition (Suraj P)</span><br clear="all"></div><div class="gmail_default"><span style="font-family:Arial,Helvetica,sans-serif">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: </span><span style="font-family:Arial,Helvetica,sans-serif">mpirun -np xx pw.x -i <a href="http://file.in">file.in</a> -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: </span><span style="font-family:Arial,Helvetica,sans-serif">mpirun -np xx pw.x -pd .true. -i <a href="http://file.in">file.in</a> -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.</span></div><div class="gmail_default"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div></div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><div style="font-size:small"><b>Robinson J. Musembi<span class="gmail_default" style="font-family:georgia,serif"> (PhD)</span></b><br></div><div style="font-size:small"><span style="color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px">Solid State and Materials Research</span><span style="font-size:12.8px"><br></span></div><div style="font-size:small"><span style="font-size:12.8px">Department of Physics, University of Nairobi</span><br></div></div><div style="font-size:12.8px">P.O. Box 30197 Nairobi</div><div style="font-size:12.8px"><br></div></div></div></div></div></div></div></div></div></div></div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/71079b2fa04c75b6b0a816c43ba25d12a5a1f064.png?u=2771463"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 22, 2024 at 1:01 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. Phonon calculation error. (Gulshan Kumar)<br>
2. Pencil decomposition (Suraj P)<br>
3. Re: Pencil decomposition (Ghosh, Prasenjit)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 21 Jul 2024 18:28:39 +0530<br>
From: Gulshan Kumar <<a href="mailto:kumargulshan@iitgn.ac.in" target="_blank">kumargulshan@iitgn.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Phonon calculation error.<br>
Message-ID:<br>
<CABjxb4RhYCfE=A58Dp6grO+cWK-f=<a href="mailto:6cJ9-fPZkuj_mnioOXJmQ@mail.gmail.com" target="_blank">6cJ9-fPZkuj_mnioOXJmQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi everyone,<br>
<br>
I am getting the error in phonon calculation:<br>
<br>
kpoint 54 ibnd 81 solve_linter: root not converged NaN<br>
<br>
Pert. # 1: Fermi energy shift (Ry) = NaN NaN<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine broyden (1):<br>
factorization<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
My input file is :<br>
<br>
<br>
&inputph<br>
prefix = 'a1'<br>
amass(1) = 26.982<br>
amass(2) = 9.012<br>
amass(3) = 1.008<br>
amass(4) = 15.999<br>
amass(5) = 28.085<br>
outdir = './pwscf_out/'<br>
fildyn = 'phonon.dyn'<br>
trans = .true.<br>
ldisp = .true.<br>
nq1 = 6<br>
nq2 = 6<br>
nq3 = 6<br>
start_q = 1<br>
last_q = 1<br>
tr2_ph = 1.0d-14<br>
alpha_mix(1) = 0.7<br>
alpha_mix(2) = 0.3<br>
diagonalization = 'david'<br>
/<br>
0.0 0.0 0.0<br>
<br>
my k points in input file are :<br>
<br>
*6 6 6 1 1 1*<br>
Thank you for the help<br>
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<br>
Message: 2<br>
Date: Mon, 22 Jul 2024 11:09:06 +0530 (IST)<br>
From: Suraj P <<a href="mailto:surajp@iitkgp.ac.in" target="_blank">surajp@iitkgp.ac.in</a>><br>
To: users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Pencil decomposition<br>
Message-ID:<br>
<<a href="mailto:577399914.4146722.1721626746365.JavaMail.zimbra@iitkgp.ac.in" target="_blank">577399914.4146722.1721626746365.JavaMail.zimbra@iitkgp.ac.in</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users,<br>
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.<br>
Im attaching the input and output files of the same. kindly have a look into these.<br>
<br>
Thanking you,<br>
Suraj<br>
Research student,<br>
IIT Kharagpur<br>
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<br>
Message: 3<br>
Date: Mon, 22 Jul 2024 14:45:56 +0530 (IST)<br>
From: "Ghosh, Prasenjit" <<a href="mailto:pghosh@iiserpune.ac.in" target="_blank">pghosh@iiserpune.ac.in</a>><br>
To: users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Pencil decomposition<br>
Message-ID:<br>
<<a href="mailto:953161903.13048274.1721639756396.JavaMail.zimbra@iiserpune.ac.in" target="_blank">953161903.13048274.1721639756396.JavaMail.zimbra@iiserpune.ac.in</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
In the command line you should add the following:<br>
<br>
-pd .true.<br>
<br>
For eg.<br>
<br>
$/path_to_your_mpirun/mpirun -np 4 /path_to_your_qe/pw.x -pd .true. < name_of_input_file > name_of_output_file<br>
<br>
With regards,<br>
Prasenjit<br>
<br>
----- Original Message -----<br>
From: "Suraj P" <<a href="mailto:surajp@iitkgp.ac.in" target="_blank">surajp@iitkgp.ac.in</a>><br>
To: "users" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Sent: Monday, July 22, 2024 11:09:06 AM<br>
Subject: [QE-users] Pencil decomposition<br>
<br>
Dear QE users,<br>
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.<br>
Im attaching the input and output files of the same. kindly have a look into these.<br>
<br>
Thanking you,<br>
Suraj<br>
Research student,<br>
IIT Kharagpur<br>
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End of users Digest, Vol 204, Issue 18<br>
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</blockquote></div></div>