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

[Reem Abdel-Kader Ibrahim]

Thanks alot Mr. kazume for your reply, when i didn't specify nspin, it gave
me the same error, as the default value for nspin in noncollinear
calculation is 4.

On Thu, Mar 11, 2021, 6:26 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> Just a note:
>
> According to the manual, the nspin=4 and the noncolin
> may be conflicting flags. 'Both should not be present
> within the same file.'
>
> > 2021/03/12 7:56、Reem Abdel-Kader Ibrahim <rai11 at fayoum.edu.eg>のメール:
> >
> >                         nspin=4,
> >
> >                      noncolin= .true. ,
>
> > nspin = 4 :  spin-polarized calculation, noncollinear
> >              (magnetization in generic direction)
> >              DO NOT specify nspin in this case; specify
> >              noncolin=.TRUE. instead
>
> https://iopscience.iop.org/article/10.1088/1742-6596/1734/1/012039/pdf
>
> best regards
> kazume NISHIDATE
> 敬具 西館数芽
>
> nisidate at iwate-u.ac.jp
> kazume.nishidate at gmail.com
>
>
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