Hi Reem Abdel-Kader Ibrahim
It is very difficult to converge spin orbit based calculations ( very very
difficult) by taking GGA based potentials. Try to converge it by taking LDA
type flavor ( pz potentials) and in relaxation avoid soc to get quick
convergence. You can add spin-orbit in scf calcula
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 only the ’scf accuracy’ lines of the output file are shown
below since the last my message including the large output file was
rejected by
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 NI
On Fri, Mar 12, 2021 at 11:46 AM Kazume NISHIDATE
wrote:
> - nspin:- the noncolin and nspin are conflicting flags, both should
> > not be present within the same calculation
>
very true, but in practice there is no problem if both are present, as long
as they are consistent.
Paolo
--
Paolo
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 calcu
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
wrote:
> Just a note:
>
> According to the manual, the nspin=4 and the noncolin
> may be
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 のメール:
>
> nspin=4,
>
> noncolin= .true. ,
> nspin = 4 : spi
Dear users,
I have done a spin-polarized calculation for doped graphene nanomesh, but
when I have tried to add the spin-orbit coupling, the convergence for
relax-calculation did not achieve after 100 iterations. I have not changed
anything in the input file except the PPs and nspin, also I have add
