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

[Dibyendu DEY]

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>
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>*
> >
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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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-- 


*​Dibyendu DeyPostdoctoral 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
<dibyendu.bkp at gmail.com>*
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