<DIV>Dear Kevin and Laurence,</DIV>
<DIV> </DIV>
<DIV>Thanks a lot for your kind reply. Especially, Laurence's explanation make me feel comfortable with my calculations.</DIV>
<DIV> </DIV>
<DIV>Thanks again.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Sorry for last night's e-mail full of rubbish.<BR>Thanks, Laurence, for correcting me.<BR><BR><BR><BR>Kevin Jorissen<BR><BR>EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)<BR>Dept. of Physics<BR><BR>UA - Universiteit Antwerpen<BR>Groenenborgerlaan 171<BR>B-2020 Antwerpen<BR>Belgium<BR><BR>tel +32 3 2653249<BR>fax + 32 3 2653257<BR>e-mail kevin.jorissen@ua.ac.be<BR><BR><BR>________________________________<BR><BR>Van: wien-admin@zeus.theochem.tuwien.ac.at namens L. D. Marks<BR>Verzonden: za 13-11-2004 0:34<BR>Aan: wien@zeus.theochem.tuwien.ac.at<BR>Onderwerp: RE: [Wien] Huge Forces<BR><BR><BR><BR>Sorry Kevin, but I don't think your explanation is quite right:<BR><BR>1) The -fc option calculates the forces at the end of a scf cycle, setting<BR>"FOR" in case.in2. The use of -I is recommended since it will reset<BR>case.in2 to the default "TOT" whi!
ch is
often much faster (lapw2 can be<BR>rather slow for forces, comparable to lapw1)<BR><BR>2) At the start of an iteration after you have moved the atoms, the<BR>electronic configuration is in a strange state. The forces, which are<BR>often very large, don't have any physical meaning; you can only say<BR>something about the forces with a converged calculation.<BR><BR>What you are seeing in your calculation sounds OK to me.<BR><BR>On Sat, 13 Nov 2004, Jorissen Kevin wrote:<BR><BR>><BR>> Dear WIEN2k users,<BR>><BR>> I started to optimize the internal parameters from a substituted supercell system, the output forces after the first interation is very huge, more than 1000mRy/au. It converged to 1.76mRy/a.u after the mini_lapw stoped.<BR>><BR>> The problem is that the force is even bigger than that of my initial structure when I use the optimized structure to do a new interation. But the output force for the last iteration for the optimized structure is okay. I am !
wondering
are there something wrong with my calculations?<BR>><BR>> Look forward to your reply.<BR>><BR>> Stargmoon<BR>><BR>> ________________________________<BR>><BR>> Do you Yahoo!?<BR>> Check out the new Yahoo! Front Page. www.yahoo.com<BR>><BR><BR>-----------------------------------------------<BR>Laurence Marks<BR>Department of Materials Science and Engineering<BR>MSE Rm 2036 Cook Hall<BR>2225 N Campus Drive<BR>Northwestern University<BR>Evanston, IL 60201, USA<BR>Tel: (847) 491-3996 Fax: (847) 491-7820<BR>mailto:L-marks@northwestern.edu<BR>http://www.numis.northwestern.edu<BR>-----------------------------------------------<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>> ATTACHMENT part 2 application/ms-tnef name=winmail.dat<BR></BLOCKQUOTE><p>
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