<DIV>Dear Prof. Blaha;</DIV>
<DIV> </DIV>
<DIV>Many thanks for your response!</DIV>
<DIV> </DIV>
<DIV>Regards,</DIV>
<DIV> </DIV>
<DIV>Harry Gotsis<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">> I'm trying to initialize a calculation for the tetragonal structure of KDP following the sequence of steps in "WIEN in a BOX". My calculation is for the primitive unit cell which is not tetragonal and contains two formula units. After running successfully the first steps, the program gives the follow error messages in outputs (see attached file):<BR>><BR>> The (multiplicity of this atom) * (number of pointgroup-operations) is NOT = (number of spacegroup-operations)<BR>><BR>> Checking the structure file with sgroup gave no messages.<BR><BR>It seems you are using a very old WIEN version ?<BR><BR>sgroup immediately dedects a body-centered tetragonal structure!!!!<BR>Unfortunately it writes angles of 90.000005 and you must correct this "by<BR>hand". Then also symmetry works without problem.<BR><BR>In your settings you use a trigonal lattice, but specify 8
equivalent<BR>atoms. In trigonal it can only P1 or P-1, so at most 2 equivalent<BR>positions can exist (There must be a symmetry operation to relate<BR>equivalent atoms!!)<BR><BR>Upgrade WIEN or use your skills in crystallography.<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</BLOCKQUOTE><p><hr SIZE=1>
Do you Yahoo!?<br>
Yahoo! Search - <a href="http://search.yahoo.com/?fr=ad-mailsig-home">Find what you’re looking for faster.</a>