<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div>Dear Dr. Blaha,</div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Thanks for your consideration and reply,</div><div>Yes, I'm calculating the band structure of some topological half-heuslers that as far as I know for them RKmax=9 (at least) is needed.</div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Do you think is there any other way for removing the error instead of reducing RKmax?</div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">regards</div><div style="color: rgb(0, 0, 0);
font-size: 19px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">--Saba</div><div><br></div> <div style="font-size: 14pt; font-family: 'times new roman', 'new york', times, serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, 26 June 2013, 23:33<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] no energy limits found for l=0<br> </font> </div> <div class="y_msg_container"><br>Are you sure you need RKmax=9 ???<br><br>For cells with very different RMTs for different atoms
this may lead to <br>QTL-B errors.<br><br>On 06/26/2013 08:05 PM, Saba Sabeti wrote:<br>> Dear all users,<br>> Greetings,<br>> I would be so thankful if you guide me in solving my problem.<br>> I have encountered to this error :***FORTRAN STOP L2main- QTL-B*, while<br>> running scf of a topological supercell considering SO coupling<br>> I could remove it by reducing mixing factor from 0.2 to 0.1, while<br>> running the scf again, this time I encountered another error in cycle 4<br>> that shows this one:<br>> *no energy limits found for l=0*<br>> Although this error also is removable via reducing RKmax from 9 to 8,<br>> since I need it to be 9, let me now if there is any other way to remove<br>> this error?<br>> best regards<br>> --Saba<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" 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" 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 ymailto="mailto:blaha@theochem.tuwien.ac.at"
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