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<DIV id=idOWAReplyText41512 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>So, in your previous mail,
the problem was just that old files were still around, and because you changed
case.struct without updating case.inst (this is the input file for lstart, and
it is written again by giving the command instgen), there were
problems.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>About the new questions : please be more
specific!</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>* what is 'a pretty long time'? For
which rkmax and k-mesh?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>The YbCo7 is not that large - 8 atoms
and a 7*7*20 unit cell. It will definitely be slower than the TiO2 of the
wien manual, but it shouldn't take hours and hours (of course, if you have
rkmax 12 and 10000 k-points, any system may take hours ...)</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* What fatal errors? At which stage
of the program? Any error messages?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Which version of the code are you
using?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature17473 dir=ltr>
<DIV><FONT face=Arial color=#000000 size=2></FONT>Kevin Jorissen</DIV>
<DIV> </DIV>
<DIV>EMAT - Electron Microscopy for Materials Science (<A
href="http://webhost.ua.ac.be/emat/">http://webhost.ua.ac.be/emat/</A>)</DIV>
<DIV>Dept. of Physics</DIV>
<DIV> </DIV>
<DIV>UA - Universiteit Antwerpen</DIV>
<DIV>Groenenborgerlaan 171</DIV>
<DIV>B-2020 Antwerpen</DIV>
<DIV>Belgium</DIV>
<DIV> </DIV>
<DIV>tel +32 3 2653249</DIV>
<DIV>fax + 32 3 2653257</DIV>
<DIV>e-mail <A
href="mailto:kevin.jorissen@ua.ac.be">kevin.jorissen@ua.ac.be</A></DIV>
<DIV> </DIV></DIV>
<DIV dir=ltr><BR>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>Van:</B> R.K.Thapa
[mailto:rktt@sancharnet.in]<BR><B>Verzonden:</B> za 9-10-2004
3:13<BR><B>Aan:</B> Jorissen Kevin;
wien@zeus.theochem.tuwien.ac.at<BR><B>Onderwerp:</B> thanks<BR></FONT><BR></DIV>
<DIV>
<P><FONT size=2>Dear Kevin,<BR>Thanks a lot for your help, it did work at last
by running the commands<BR>: instgen then lstart; after deleting
everything and keeping only<BR>case.struct. I tried this for ybco7 which is
there in the<BR>SRC_examples_struct, it takes pretty long time for to get scf
run. So<BR>also, I tried for MoO3, it showed fatal errors.<BR>Any suggestions
please.<BR>R.K.Thapa<BR><BR></FONT></P></DIV>
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