Hi Giovanni,
thank you for your help.
Actually I already tried to start the calculations with different
smearing values, or different mixing schemes. I also tried to add small
perturbations to the ionic positions, because I initially thought that I
was caught in the a "weird" state. But with
It worked for me with the attached scf data
P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
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On 12/18/23 16:06, Lawan, Mukhtar wrote:
Non si ricevono spesso messaggi di posta elettronica da
Hi, I do not have a precise explanation of that, but I can say that I found
such a behavior several times, in the years,
for completely different systems.
And this concerns not only the convergence of the scf step, but also the
relaxation
of the atomic positions.
At some iteration it seems that
Thank you, Paolo, I will try and run it again.
Best regards,
Mukhtar
From: Paolo Giannozzi
Sent: Tuesday, December 19, 2023 11:53:50 AM
To: Quantum ESPRESSO users Forum
Cc: Lawan, Mukhtar
Subject: Re: [QE-users] Error while performing Phonon calculations
Hi
Bellow is the MPI QE error we get from different compiler and different MPI
implementation with any data (including test suite for sure). Please let me
know if anybody have any glue . I was trying to trace the issue inside source
code with no result ...
On 12/19/23 11:08, Laurent Pizzagalli wrote:
It seems to me that with 'pot_extrapolation=none' and 'wfc_extrpolation =none',
the scf calculation at the n+1 ionic relaxation step does not use information
from the electronic structure relaxed at ionic step n (i.e. it is
equivalent to running a
I believe I had reported during last two years the issue at least 2x in this
mailing list ... With no response from the community ...
All QE users of our national supercomputer must use QE 6.4 as the last build
working OK with MPI ...
I will give a detailed report how to reproduce the same
