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

[Iurii TIMROV]

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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