[Wien] LDA+U+SOC error

[Oleg Rubel]

Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.

I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, "liumin" <liumin3683609 at 163.com> wrote:

> Dear Prof . Blaha  and all:
>
>  I have a LDA+U+SOC calculation with wien2k_13.1, I have two different
> methods by using  LDA+U+SOC:
> the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec
> 0.00001 -cc 0.0001 -NI, the task can run successfully.
> However, When I used the command step by step:
>  1 spin pol,
>  2 save,
>  3 initso,
>  4 runsp -so,
>  5 runsp -so -orb, the task has field, It always has the error like this:
>  Error in LAPW1
>  'SELECT' - no energy limits found for atom   8  L= 1
>
>  'SELECT' - E-bottom   -2.69021   E-top -200.00000.
> I want to konwn which method is the right one in wien2k, and how to solve
> the problem in the second method?
> Thank you very much!
> Best Wishes
>
>
>
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