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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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....@gmail.com
<mailto:dibyendu....@gmail.com>
> <mailto:dibyendu....@gmail.com <mailto:dibyendu....@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: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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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....@gmail.com
<mailto:dibyendu....@gmail.com>*
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SEARCH the MAILING-LIST at:
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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