<div dir="ltr">Dear Prof. Blaha,<br><br>Thanks for your response. <br><div>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.</div><div><br></div><div>With regards,</div><div>Dibyendu<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jan 28, 2020 at 1:55 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">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 Wien2k-18.2.<br>
> <br>
> With spin-orbit coupling, if I choose the magnetization axis along 0 0 1 <br>
> (easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly without <br>
> any error, and I get desirable values of the magnetic (1.87 \mu_B) and <br>
> orbital moments (-1.08 \mu_B) at the V site. However, if I choose 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, 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>
> <br>
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<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>
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</blockquote></div><br clear="all"><br>-- <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 face="arial, helvetica, sans-serif" color="#cc0000"></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>