be required to retry band calculations with
new wavefunctions.
Kind regards,
Jeremy
De : users de la part de RABONE
Jeremy
Envoyé : vendredi 22 mars 2024 16:45
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] sternheimer_kernel: root not converged
that the wavefunctions from the previous calculation are used as
starting point for the next one ? If so is there a way to stop this and always
restart from random wavefunctions ?
Kind regards,
Jeremy
De : users de la part de RABONE
Jeremy
Envoyé : mardi 19 mars 2024 15
Hello,
I seem to be having a similar problem to one previously reported in 2022
where phonon calculation fails to converge with huge errors for a particular q
point having worked fine for the gamma point. The exchange seemed to conclude
that the math libraries (mkl) of a particular machine
be traced back more easily to a change in the code.
kind regards.
On 14/02/2024 11:14, RABONE Jeremy wrote:
Hello,
I have re-run a Phonon calculation for a charged cluster that was done using
version 5.1 with version 7.2 and the results are completely different; there is
a large positive shift
Hello,
I have re-run a Phonon calculation for a charged cluster that was done using
version 5.1 with version 7.2 and the results are completely different; there is
a large positive shift in the frequencies. Can somebody tell me what was done
differently in 5.1 for charged cells ?
Kind
Hello,
I have just started a project using QE, and have a question regarding a
hydroxide ion in a box. When I first tried to do a relaxation with conv_thr =
1.0d-8, it started off like it was going to converge and then suddenly the
convergence went all over the place. Changing all of the
