[QE-users] convergence NOT achieved after 100 iterations for spin-orbit coupling

[Kazume NISHIDATE]

Hi, Reem

> but when I have tried to run the calculation with your new
> parameters, I have had the same error.

I attached the input file, 'relax.in.txt', and the output file
'relax.out.txt'. The system achieved its first scf state in the 50
iterations. Note that only the first 2 ionic relaxation steps were
performed in this example (my additional CPU time is limited this 
morning).

Also, it may be a good idear to apply larger value for the conv_thr
(something like conv_thr=1.0e-6) in this '1st' relaxation process
since the atomic geometry may be far from its equilibrium state.

And then, you can tune the conv_thr in the '2nd' relaxation process
adopting the relaxed geometry in the 1st relaxation as the starting
geometry.




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best regards
kazume NISHIDATE
???????

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com