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

[Peter Blaha]

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
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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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