[Wien] MAE ERROR

[Nileema Sharma]

Thank you Tuvshin for your suggestion. But while using the low symmetry
structure another error occurred!!
I tried to use low symmetry 1_P1 structure in which I was unable to proceed
beyond "x lapw2  -so -up/-dn" with an error "LAPW2: semi-core band ranges
too large."
How can I solve this issue??
Best regards.
Thank you!!
Nileema Sharma


On Fri, Aug 30, 2019 at 10:27 AM Tuvshin D <tuvshin1230 at gmail.com> wrote:

> Seems the main reason of bias in MAE calculation is you used very high
> symmetry in struct. It is recommended to run initso_lapw first to ensure
> our struct symmetry is lowest or just use lowest symmetry with P_1 (means
> doesn’t group any atoms).
>
> When we use high symmetry, structure changes when applying magnetization
> direction giving unreasonable MAE. Always make sure number of atoms and
> number of symmetry operations are same in scf and so calculation.
>
> The Best,
>
> T.
>
> On Aug 30, 2019 at 13:13, <Nileema Sharma <nileemasharma012 at gmail.com>>
> wrote:
>
> Dear P. Blaha and WIEN2k users,
> I am new to WIEN2k and using 18.2 version of it.
> I am trying to apply force theorem to calculate MAE, by applying SOC in
> 100 and 001 directions for spinpolarized hexagonal system.
> I followed following steps for Force theorem
> -took scf converged file to new directory.
> -edited case.indm and case.indmc files with necessary changes in the same
> directory
> -initso_lapw (all atoms were applied SOC, used default values of EMAX
> default, RLO to all, used new structure after SO)
> -x lapw1 -up/-dn
> -x lapwso -up
> -x lapw2 -so -up/-dn
> First I tried to use low symmetry 1_P1 structure in which I was unable to
> proceed beyond "x lapw2  -so -up/-dn" with an error "LAPW2: semi-core
> band ranges too large."
> So, I have used the original structure for calculation (high symmetry
> structure-24 symmetry)
> In this case 001 direction works fine, but in 100 direction number of
> in-equivalent atoms increases and symmetry is reduced to 8.
> Would it effect my further calculations and the result for MAE?
> If I can resolve this problem can you please suggest me the best way to
> get rid of these problems?
> Thank you!!
>
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