Hi
conv_thr is exceedingly low.
For nscf calculations anything lower than 1e-12 is likely going to cause convergence problems.
Il 14 mag 2020 9:18 AM, Fariba Islam <[email protected]> ha scritto:
Dear all,My conv_thr=1e-20 and ecutwfc=200 ecutrho=800My nscf calculation is crashing with the errortask # 10
from c_bands : error # 1
too many bands are not convergedHow can I solve? From suggestions found online, I have reduced the threshold and increased ecutwfc and ecutrho.RegardsFariba IslamBangladesh University of Engineering and Technology
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