<div dir="ltr"><div><div><div><div><div><div><div>Dear Prof. Blaha,<br><br></div> Thank you very much for your help !<br></div> Do not worry ! I removed only the l=0 lo orbitals for C. The " 0 -0.70 0.002 CONT 1 " lines were preserved.<br></div> Yes, I used RKmax=3.0 , but it was reduced to RKM= 2.37 due to NMATMAX. Do you believe that this can be related to the "effective" RKmax value ? I can increase NMATMAX, recompile LAPW1 and try again, but I would like your opinion before starting such a time consuming calculation.<br></div><div> During optimization, when Gamma was the only k-point, I tested the basis size through an SCF cycle (MSR1) with an intermediary structure <b>and iqtlsave = 1.</b> In that case, the effective RKmax was 2.38 and the calculation converged without a problem, but the RMT's were smaller than now (0.98 (C), 1.18 (N) and 0.64 (H)).<br></div> Is there any other parameter that you would like to know ?<br></div> Thank you again.<br></div> All the best,<br></div> Luis<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-09-27 1:49 GMT-03:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">As I said, iqtlsave should ONLY be used in very special cases (high pressure). It usually is a hint for ghostbands and one should not switch it of.<br>
<br>
I don't think the problems come from a not optimized structure, except when the positions would be extremely wrong.<br>
<br>
The RMTs are probably ok.<br>
<br>
When I say, you should remove the lo for C, l=0, I meant to remove the line with l=0 and 0.30 as energy parameter, but keep the line with -0.7xx.<br>
<br>
PS: I hope you reduced RKMax to 3 (or for the beginning to save time during crude position optimization even 2.75)<span class=""><br>
<br>
Am 26.09.2017 um 19:31 schrieb Luis Ogando:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Prof. Blaha,<br>
<br>
Thank you very much for your response !<br>
The molecule has 100 atoms and the only symmetry operation is identity. You can imagine the computation time required for optimization. I turned "iqtlsave" off during optimization in order to avoid interruption due to fortuitous atom displacement. Anyway, after getting the relaxed structure, I turned it on again (and got the problem).<br>
The RMT's I am using are 1.25 (C), 1.24 (N) and 0.67 (H). These values were suggested by init_lapw.<br>
As you previewed, l=0 local orbitals for C are problematic and I removed them during optimization. I also removed the l=0 local orbitals for N and kept the same basis set for the next calculations, with the optimized structure.<br>
I believe that it is important to say that I got the error message on the SCF cycle number 25 after energy convergence on cycle 23 (-ec 0.0001 -cc 0.0001). During optimization I used "-ec 0.001 -cc 0.001 -fc 1.0" . Do you believe that the problem can be related to a "non" fully relaxed structure ?<br>
Thank you again !<br>
All the best,<br>
Luis<br>
<br>
<br></span>
2017-09-25 16:57 GMT-03:00 Peter Blaha <<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<wbr>.ac.at</a>>>:<span class=""><br>
<br>
Yes, worry !!<br>
<br>
Why did you change iqtlsave in the first place ? It is not sace and<br>
ment only for special cases like very large pressure.<br>
<br>
I guess you had spurious ghost bands and most likely the problems<br>
come form the small C sphere and the l=0 LO on Carbon.<br>
Remove the C l=0 local orbital.<br>
<br>
<br>
Am 25.09.2017 um 20:56 schrieb Luis Ogando:<br>
<br>
Dear Wien2k community,<br>
<br>
My system is a molecule (H, C and N) with vacuum along "y"<br>
and "z".<br>
After optimizing the structure using only the Gamma point<br>
(large cell) and iqtlsave = 0, I am trying to get the DOS using<br>
more k-points.<br>
To do this, I turned iqtlsave on (iqtlsave=1) and I am<br>
getting the message "LAPW2: semicore band-ranges too large".<br>
Should I worry about this ?<br>
Thank you very much.<br>
All the best,<br>
Luis<br>
<br>
<br>
<br>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br></span>
<mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuw<wbr>ien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><span class=""><br>
<<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.a<wbr>c.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/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><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/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/index.html</a>><br>
<br>
<br>
-- -----------------------------<wbr>------------------------------<wbr>---------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></span>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> <tel:%2B43-1-58801-165300> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a> <tel:%2B43-1-58801-165982><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.<wbr>ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW:<br>
<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/tc<wbr>_blaha------------------------<wbr>------------------------------<wbr>-------------------</a><br>
<<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/t<wbr>c_blaha-----------------------<wbr>------------------------------<wbr>--------------------</a>><br>
<br>
<br>
<br>
</blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><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<wbr>_blaha------------------------<wbr>------------------------------<wbr>-------------------</a> <br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.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/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</div></div></blockquote></div><br></div>