<div>Hi Laurence and all users,</div> <div> Thanks.I will have a try. If I have other problems,I will turn to you for your help.</div> <div>Regards.</div> <div>swati<BR><B><I>Laurence Marks <L-marks@northwestern.edu></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">This is a warning, not an error. The code is flagging a possible issue<BR>when the curvature condition is not being satisfied, please see the<BR>FAQ on minimization and/or google search "BFGS curvature condition".<BR>The minimization code handles this by itself using a smart approach<BR>(which I did not write, the original authors at AT&T did it), but if<BR>you have this warning when you are very close to the solution it could<BR>be that you have inconsistent energies and forces due to not correctly<BR>setting up the problem
(inappropriate RMTs, too small an RKMAX etc).<BR><BR>On Wed, Mar 12, 2008 at 7:47 AM, swati chaudhury <SWATI@RCAIS.RES.IN>wrote:<BR>> Dear Wien users,<BR>> I have noticed a strange problem in mini of Al2O3<BR>> supercell with vacuum slab i.e., a warning message 'S.Y. was<BR>> –1.464076592987644E-005' after completion of 17 new structures and their<BR>> calculations. I can't understand what is S.Y basically. Please point out<BR>> what problem is it and how can I remove this problem?<BR>><BR>> Thanks in advance.<BR>> Regards.<BR>> Swati.<BR>><BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<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>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>