I forgot to tell that when you restart the DFPT+U code you should specify
read_dns_bare = .true.
If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is
computationally
expensive, this is why they are written to file and then can
be
read (e.g. for restart) in order to save time.
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Iurii
TIMROV via users <users@lists.quantum-espresso.org>
Sent: Thursday, November 25, 2021 12:35:23 PM
To: Johannes Meusburger - STFC UKRI; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] DFT + U phonon calculation keeps on crashing at same
mode
Dear Johannes,
I do not find anything strange in your input files.
Your calculation took 1 day and 14 hours to compute the second bare derivative
of the occupation matrix, which is known to be a bottleneck of DFPT+U. Then,
the code arrived to
Representation # 115 mode # 117
while in total you have 213 irreducible representations. So maybe you have a
2-days time limit and hence the phonon code was just stopped because you have
hit the time limit on the cluster? Can you try to restart the calculation?
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Johannes Meusburger - STFC UKRI <johannes.meusbur...@stfc.ac.uk>
Sent: Thursday, November 25, 2021 11:20:44 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] DFT + U phonon calculation keeps on crashing at same
mode
Dear Iurii,
I have uploaded the files to
https://drive.google.com/drive/folders/1lovw14SlqeV8C9gFeUfhl4GfcVRhXcWT?usp=sharing
and am using Quantum ESPRESSO 6.7 and GCC 8.3 as compiler.
Many thanks for your help and all the best,
Johannes
________________________________
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Iurii
TIMROV via users <users@lists.quantum-espresso.org>
Sent: Thursday, November 25, 2021 9:34 AM
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] DFT + U phonon calculation keeps on crashing at same
mode
Dear Johannes,
Can you share your input and output files again: please put them on Google
Drive and send the link. Which version of QE and compiler do you use?
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Johannes
Meusburger - STFC UKRI <johannes.meusbur...@stfc.ac.uk>
Sent: Thursday, November 25, 2021 10:23:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] DFT + U phonon calculation keeps on crashing at same
mode
Dear all,
I just wanted to ask if anyone knows why my calculation keeps on crashing at
the same mode and could suggest a solution.
All the best and many thanks,
Johannes
ISIS/Diamond/University of Exeter
________________________________
From: Meusburger, Johannes (SDC,RAL,ISIS)
Sent: Thursday, November 4, 2021 11:13 AM
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: DFT + U phonon calculation keeps on crashing at same mode
Dear all,
I wanted to compute the phonon frequencies for FeSO4 x 4H2O at the gamma point
at the DFT + U level. However, the calculation keeps on crashing at the same
mode (i.e. Representation # 115 mode # 117). ph.x does not show any error but
my cluster's error file states:
cpu-bind=MASK - cn044, task 0 0 [80073]: mask 0xffffffffffffffff set
mlx5: cn053.scarf.rl.ac.uk: got completion with error:
00000000 00000000 00000000 00000000
00000000 00000000 00000000 00000000
00000019 00000000 00000000 00000000
00000000 00008813 08027c5f 678857d3
[[55717,1],192][btl_openib_component.c:3645:handle_wc] from cn053 to: cn054
error polling LP CQ with status REMOTE ACCESS ERROR status number 10 for wr_id
3f7e980 opcode 1 vendor error 136 qp_idx 0
The same calculation at the LDA level (without Hubbard U) completed without any
problems.
I have attached the pw.x and ph.x input and output files for the DFT + U
calculation. Any help to resolve this issue would be very much appreciated.
Many thanks and all the best,
Johannes Meusburger
ISIS/Diamond/University of Exeter
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