[Wien] "LAPW2: semicore band-ranges too large" error in LSDA+SO

[Peter Blaha]

Are you using the most recent WIEN2k version ?

There were a couple of bugs fixed in symmetso and init_so.

Anyway, with this magnetization direction your symmetry has been reduced 
and maybe even the number of non-equivalent atoms has been increased.

I suggest that   AFTER init_so  (spin-polarized !), you:

rm case.inst
instgen  (maybe with -ask)
x lstart
x dstart; x dstart -up; x dstart -dn
runsp
save ...
runsp -so
save
runsp -so -orb


On 1/29/20 8:05 PM, Dibyendu DEY wrote:
> Dear Prof. Blaha,
> 
> Thanks for your response.
> I have tried the procedure you mentioned in your earlier mail, but I am 
> getting the same error if I choose the magnetization axis 1 0 0.
> 
> With regards,
> Dibyendu
> 
> On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
> 
>     I suggest you move the saved lsda calculation (no so) to a new
>     directory, restore it and do the init_so with the correct magnetization
>     direction again.
> 
> 
>     On 1/27/20 9:37 PM, Dibyendu DEY wrote:
>      > Dear Wien2k users,
>      >
>      > Recently, I performed DFT calculations on VI3 monolayer in
>     Wien2k-18.2.
>      >
>      > With spin-orbit coupling, if I choose the magnetization axis
>     along 0 0 1
>      > (easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly
>     without
>      > any error, and I get desirable values of the magnetic (1.87
>     \mu_B) and
>      > orbital moments (-1.08 \mu_B) at the V site. However, if I choose
>     the
>      > magnetization axis to be 1 0 0, LSDA+SO calculations stop with the
>      > following error at the beginning.
>      >
>      > LAPW2: semicore band-ranges too large
>      > cp: cannot stat ‘.in.tmp’: No such file or directory
>      > set: No match.
>      >
>      > We found large QTL-B values cause this problem. I changed the energy
>      > parameters for the respective atom and L value in case.in1 file,
>     but I
>      > could not able to resolve the issue.
>      >
>      > Original case.struct and case.in1 files have been attached.
>      > In calculations, RKmax value was set to 7.0.
>      >
>      > Any suggestions in this regard would be appreciated.
>      >
>      > With best regards,
>      > Dibyendu
>      > --
>      > *Dibyendu Dey
>      > Postdoctoral Research Scholar
>      > **Department of Physics, Arizona State University *
>      > *Tempe, AZ 85287, United States*
>      > *Ph: +1-480-427-9970**| Personal Email: dibyendu.bkp at gmail.com
>     <mailto:dibyendu.bkp at gmail.com>
>      > <mailto:dibyendu.bkp at gmail.com <mailto:dibyendu.bkp at gmail.com>>*
>      >
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> 
>     -- 
> 
>                                             P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>     Email: blaha at theochem.tuwien.ac.at
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> 
> 
> -- 
> *​Dibyendu Dey
> Postdoctoral Research Scholar
> **Department of Physics, Arizona State University *
> *Tempe, AZ 85287, United States*
> *Ph: +1-480-427-9970**| Personal Email: dibyendu.bkp at gmail.com 
> <mailto:dibyendu.bkp at gmail.com>*
> 
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> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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