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

[Kazume NISHIDATE]

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