Dear Akkarach,
Try to converge better the ground-state calculation: use conv_thr in the range
from 10^{-10} to 10^{-15}.
Indeed, as Mahmoud suggested try to lower alpha_mix(1) to 0.1 or so.
In general, do you observe significant changes in the band structure of SrCoO3
when you use a +U
Dear Akkarach,
You may play with "alpha_mix(i)", where i is the iteration number.
HTH
Mahmoud
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Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
Dear QE developer and users:
I am trying to calculate phonons for a metal with DFT+U at finite q-points
(different from Gamma) with the ph.x code. With a few exceptions (very low
U), the self-consistent iteration of the phonon calculation does not
converge.
My system is a SrCoO3 which is a metal
