Dear Prof. Blaha, Thank you so much for your suggestion. It worked.
Yes, the system symmetry has been reduced, and the number of non-equivalent atoms increases with 1 0 0 magnetization direction. I am using WIEN2k_18.2. Yours sincerely, Dibyendu On Thu, Jan 30, 2020 at 1:23 AM Peter Blaha <[email protected]> wrote: > 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 > > <[email protected] <mailto:[email protected]>> > 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: [email protected] > > <mailto:[email protected]> > > > <mailto:[email protected] <mailto:[email protected]>>* > > > > > > _______________________________________________ > > > Wien mailing list > > > [email protected] > > <mailto:[email protected]> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/[email protected]/index.html > > > > > > > -- > > > > P.Blaha > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: [email protected] > > <mailto:[email protected]> WIEN2k: http://www.wien2k.at > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto: > [email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/[email protected]/index.html > > > > > > > > -- > > *Dibyendu Dey > > Postdoctoral Research Scholar > > **Department of Physics, Arizona State University * > > *Tempe, AZ 85287, United States* > > *Ph: +1-480-427-9970**| Personal Email: [email protected] > > <mailto:[email protected]>* > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- *Dibyendu DeyPostdoctoral Research Scholar**Department of Physics, Arizona State University * *Tempe, AZ 85287, United States* *Ph: +1-480-427-9970** | Personal Email: [email protected] <[email protected]>*
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