<DIV>Dear Prof.Plaha,</DIV>
<DIV> </DIV>
<DIV>Yes, I am optimizing an H lattice. Thanks.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Does it happen in an H lattice ?<BR>We are aware of this problem and the next release will fix it. It is <BR>simply due to conversons between karthesian and hexagonal coordinate <BR>systems, where the forces have only few significant digits printed out.<BR><BR>> It seems that the symmetry changes during the mini_lapw process. Here I only want to optimize the internal parameters, why does the symmetry change? Doesn't WIEN keep the symmetry during minimization or did I do something wrong? (The command line I used is: min -j "run_lapw -i 50 -p -fc 1" with version WIEN2k_03)<BR>> <BR><BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/<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></BLOCKQUOTE><p>
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