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

[Reem Abdel-Kader Ibrahim]

Dear Mr.Kazume NISHIDATE,
Thanks a lot for your help, but when I have tried to run the calculation
with your new parameters,  I have had the same error. Also I used a small
value for mixing_beta < 00.1, having the same error. Is there any problem
from me?


On Fri, Mar 12, 2021 at 5:46 AM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> Hi, Ream:
>
> You should use smal value for the mixed_beta.
> Attached is the example of the input file of your system which reached
> to the first scf state at the 50 iterations.
> ========
>     convergence has been achieved in  50 iterations
>      Entering Dynamics:    iteration =     1
> ========
> This calculation was made by the NEC's LS parallel computer at the
> TOHOKU university.
>
> Note that I omitted the nspin=4 flag. It is not the the default flag
> in the noncollinear calculation.
>
> Here is the QE manual page on the issue of 'nspin=4' setting:
>  > nspin = 4 :  spin-polarized calculation, noncollinear
>  >              (magnetization in generic direction)
>  >              DO NOT specify nspin in this case; specify
>  >              noncolin=.TRUE. instead
>
> Also see the line 1 of the page.4 of the following PDF file.
> It stated that:
>  > - nspin:- the noncolin and nspin are conflicting flags, both should
>  >   not be present within the same calculation
>
>
> I do not know the correctness of the above statement, but you should
> try this first.
>
> I show you only the first part of the input file since the
> other is the same of your input file. I can not describe the
> modifications,
> but these meaning may be clear following the manual.
>
> ========
> &CONTROL
>      calculation = 'relax' ,
>      restart_mode = 'from_scratch' ,
>      pseudo_dir = '../pseudo' ,
>      outdir = './work',
>      prefix= 'gr-sc-n',
>      tstress = .true. ,
>      tprnfor = .true. ,
>      forc_conv_thr = 1.00e-03,
>       wf_collect=.true.,
>       nstep = 200,
> /
> &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 27.89615,
>                          nat = 66,
>                         ntyp = 3,
>                      starting_magnetization(1)= 0.5,
>                      noncolin= .true. ,
>                      lspinorb= .true. ,
>                      ecutwfc = 60.0 ,
>                      ecutrho = 600.0 ,
>                         nbnd = 280,
>                  occupations = 'smearing' ,
>                      degauss = 0.02,
>                     smearing = 'gaussian' ,
> /
> &ELECTRONS
>                     conv_thr = 5.0e-8 ,
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.25,
>
> /
> ==============
>
>
> 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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>
>
>
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