<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:14pt"><DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Dear Laurence,</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> Your suggestion has resolved the problem.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Thank you very much</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Hazem<BR><BR></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: Laurence Marks <L-marks@northwestern.edu><BR>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR>Sent: Monday, March 10, 2008 12:29:39 AM<BR>Subject: Re: [Wien] oscillation in charge<BR><BR>This is not a trivial problem, and does not have a trivial answer. The<BR>key problem is that with straight GGA the Hamiltonian for isolated<BR>transition metal atoms is not very good, and the problem may be<BR>discontinuous and/or very (very) ill-posed and ill-conditioned near<BR>the solution -- and the energy you get will not be very good. The best<BR>that you can do with the current version of Wien2k is probably to<BR>switch to Pratt mixing with a fairly small value (e.g. 0.02) and be<BR>VERY careful. Do it in part by hand (run a few cycles only each time<BR>and check). Use of TEMP smearing can help a
bit.<BR><BR>Your box maybe a bit small (if that is the size in a.u.) although that<BR>won't help the convergence.<BR><BR>On Sun, Mar 9, 2008 at 5:17 PM, hazem salem <<A href="mailto:salemhadihazem@yahoo.com" ymailto="mailto:salemhadihazem@yahoo.com">salemhadihazem@yahoo.com</A>> wrote:<BR>><BR>> Dear Wien users,<BR>> I'm doing spin-polarized calculations for isolated<BR>> iridium atom in a box of dimensions 12, 12, 12<BR>> there is no convergence obtained and the charge is oscillating. This is also<BR>> besides the WARNING in the total energy.<BR>> Can someone tell me why do I have such a problem.<BR>><BR>> Thank you<BR>> Hazem<BR>> ________________________________<BR>> Looking for last minute shopping deals? Find them fast with Yahoo! Search.<BR>> _______________________________________________<BR>> Wien
mailing list<BR>> <A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="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>><BR>><BR><BR><BR><BR>-- <BR>Laurence Marks<BR>Department of Materials Science and Engineering<BR>MSE Rm 2036 Cook Hall<BR>2220 N Campus Drive<BR>Northwestern University<BR>Evanston, IL 60208, USA<BR>Tel: (847) 491-3996 Fax: (847) 491-7820<BR>email: L-marks at northwestern dot edu<BR>Web: www.numis.northwestern.edu<BR>Commission on Electron Diffraction of IUCR<BR>www.numis.northwestern.edu/IUCR_CED<BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="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></DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"><BR></DIV></div><br>
<hr size=1>Be a better friend, newshound, and
know-it-all with Yahoo! Mobile. <a href="http://us.rd.yahoo.com/evt=51733/*http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ "> Try it now.</a></body></html>