<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div><span>Hi Dear Blaha,</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span> I just want to see effect of electric field on band structure and dielectric constant. I am just practicing on this now before starting my project. I think some thing is wrong with choosing value of field! am i right?<br></span></div><div> </div><div>Regards: <br>Yasir Ali<br><br><br> <div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <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> Friday, July 19, 2013 3:51 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Error in CORE in external field example<br> </font> </div> <div class="y_msg_container"><br>What do you think if you apply a field of 100 Ry ???<br><br>Am 18.07.2013 08:40, schrieb Yasir Ali:<br>><br>><br>> Hi dear wien2k users and dear P. Blaha<br>> I am just struck with error. i am using an external electric field and<br>> during run_lapw it gives CORE error. when i opend the error file, it<br>> gives a message like<br>> _________________________________________<br>> 'CORE' - NSTOP= 362 positive eigenvalue for 3S Atom: 0 Zn1<br>> 'CORE' - Try to apply a potential shift in case.inc<br>>
______________________________________________<br>><br>> my case.in0 is this.<br>><br>> ___________________________________________<br>> TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)<br>> NR2V IFFT (R2V)<br>> 40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint<br>> 30 100.0 (#of FK in E-field expansion, EFELD (Ry)<br>> _______________________________________________<br>> Please help in removing thiss error.<br>><br>> Regards:<br>> Yasir Ali<br>><br>><br>><br>><br>><br>> Regards:<br>> Yasir Ali<br>><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>Peter Blaha<br>Inst.Materials Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<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
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