[QE-users] DFT + U phonon calculation keeps on crashing at same mode

[Iurii TIMROV]

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-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at 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.Meusburger at 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-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at lists.quantum-espresso.org>
Sent: Thursday, November 25, 2021 9:34 AM
To: Quantum ESPRESSO users Forum <users at 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-bounces at lists.quantum-espresso.org> on behalf of Johannes Meusburger - STFC UKRI <Johannes.Meusburger at 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 at 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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