<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>Thank you so much for your suggestion. It worked.</div><div><br></div><div>Yes, the system symmetry has been reduced, and the number of non-equivalent atoms increases with 1 0 0 magnetization direction.</div><div><br></div><div>I am using WIEN2k_18.2.</div><div><br></div><div>Yours sincerely,</div><div>Dibyendu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 30, 2020 at 1:23 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Are you using the most recent WIEN2k version ?<br>
<br>
There were a couple of bugs fixed in symmetso and init_so.<br>
<br>
Anyway, with this magnetization direction your symmetry has been reduced <br>
and maybe even the number of non-equivalent atoms has been increased.<br>
<br>
I suggest that AFTER init_so (spin-polarized !), you:<br>
<br>
rm case.inst<br>
instgen (maybe with -ask)<br>
x lstart<br>
x dstart; x dstart -up; x dstart -dn<br>
runsp<br>
save ...<br>
runsp -so<br>
save<br>
runsp -so -orb<br>
<br>
<br>
On 1/29/20 8:05 PM, Dibyendu DEY wrote:<br>
> Dear Prof. Blaha,<br>
> <br>
> Thanks for your response.<br>
> I have tried the procedure you mentioned in your earlier mail, but I am <br>
> getting the same error if I choose the magnetization axis 1 0 0.<br>
> <br>
> With regards,<br>
> Dibyendu<br>
> <br>
> On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha <br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> I suggest you move the saved lsda calculation (no so) to a new<br>
> directory, restore it and do the init_so with the correct magnetization<br>
> direction again.<br>
> <br>
> <br>
> On 1/27/20 9:37 PM, Dibyendu DEY wrote:<br>
> > Dear Wien2k users,<br>
> ><br>
> > Recently, I performed DFT calculations on VI3 monolayer in<br>
> Wien2k-18.2.<br>
> ><br>
> > With spin-orbit coupling, if I choose the magnetization axis<br>
> along 0 0 1<br>
> > (easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly<br>
> without<br>
> > any error, and I get desirable values of the magnetic (1.87<br>
> \mu_B) and<br>
> > orbital moments (-1.08 \mu_B) at the V site. However, if I choose<br>
> the<br>
> > magnetization axis to be 1 0 0, LSDA+SO calculations stop with the<br>
> > following error at the beginning.<br>
> ><br>
> > LAPW2: semicore band-ranges too large<br>
> > cp: cannot stat ‘.in.tmp’: No such file or directory<br>
> > set: No match.<br>
> ><br>
> > We found large QTL-B values cause this problem. I changed the energy<br>
> > parameters for the respective atom and L value in case.in1 file,<br>
> but I<br>
> > could not able to resolve the issue.<br>
> ><br>
> > Original case.struct and case.in1 files have been attached.<br>
> > In calculations, RKmax value was set to 7.0.<br>
> ><br>
> > Any suggestions in this regard would be appreciated.<br>
> ><br>
> > With best regards,<br>
> > Dibyendu<br>
> > --<br>
> > *Dibyendu Dey<br>
> > Postdoctoral Research Scholar<br>
> > **Department of Physics, Arizona State University *<br>
> > *Tempe, AZ 85287, United States*<br>
> > *Ph: +1-480-427-9970**| Personal Email: <a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a><br>
> <mailto:<a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a>><br>
> > <mailto:<a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a> <mailto:<a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a>>>*<br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> > SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> ><br>
> <br>
> -- <br>
> <br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
> WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
> --------------------------------------------------------------------------<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> <br>
> <br>
> -- <br>
> *Dibyendu Dey<br>
> Postdoctoral Research Scholar<br>
> **Department of Physics, Arizona State University *<br>
> *Tempe, AZ 85287, United States*<br>
> *Ph: +1-480-427-9970**| Personal Email: <a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a> <br>
> <mailto:<a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a>>*<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span><div><div dir="ltr"><div><div dir="ltr"><font size="2"><span><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><b><font face="arial, helvetica, sans-serif"><font color="#ff9900"><span></span>Dibyendu Dey</font><br><span style="color:rgb(102,0,0)">Postdoctoral Research Scholar<br></span></font></b><span style="color:rgb(102,0,0)"><b><font face="arial, helvetica, sans-serif">Department of Physics, Arizona State University</font> </b></span></div><div dir="ltr"><span style="color:rgb(102,0,0)"><b>Tempe, AZ 85287, United States</b></span><br><span style="color:rgb(153,0,0)"></span><font color="#cc0000" face="arial, helvetica, sans-serif"></font><div><b><font face="arial, helvetica, sans-serif"><span style="color:rgb(102,0,0)">Ph:</span> <font color="#ff9900">+1-480-427-9970</font></font></b><font face="arial, helvetica, sans-serif"><b><font color="#990000"> </font><span style="color:rgb(102,0,0)">| Personal Email: </span><font color="#ff9900"><a href="mailto:dibyendu.bkp@gmail.com" target="_blank">dibyendu.bkp@gmail.com</a></font></b></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></span></font></div></div></div></div></span></div></div></div></div></div></div>