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<DIV>I eventually identified the (stupid) error</DIV>
<DIV> </DIV>
<DIV>line 2 in case.in0 was:</DIV>
<DIV>R2V IFFT
(R2V)</DIV>
<DIV> </DIV>
<DIV>instead of :</DIV>
<DIV>R2V IFFT
(R2V)</DIV>
<DIV> </DIV>
<DIV>i.e. a format error when changing NR2V into R2V. As a consequence lapw0
reads FFT instead of IFFT.</DIV>
<DIV> </DIV>
<DIV>We apologize for the time you may have spent to look for a more serious
bug.</DIV>
<DIV> </DIV>
<DIV>Antoine Villesuzanne<BR></DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=ville@icmcb-bordeaux.cnrs.fr
href="mailto:ville@icmcb-bordeaux.cnrs.fr">Antoine Villesuzanne</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Tuesday, November 21, 2006 5:10
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Plots of
exchange-correlation potential using lapw5c</DIV>
<DIV><BR></DIV>
<DIV>Dear all,</DIV>
<DIV> </DIV>
<DIV>We try to plot the exchange-correlation potential in a complex case,
using file case.r2v and command lapw5c lapw5.def</DIV>
<DIV> </DIV>
<DIV>Some values coming out in case.rho seem ok, others are unrealistic:</DIV>
<DIV> </DIV>
<DIV> -0.39502489E+03 -0.39356859E+03 -0.39233167E+03 -0.39103860E+03
-0.38979400E+03<BR> 0.30072004+133 -0.77263179+133 -0.17825796+133
0.80088566+133 0.51317646+132<BR> </DIV>
<DIV>No such weird values are obtained for charge density or coulombic
potential using lapw5c.</DIV>
<DIV> </DIV>
<DIV>Note that numbers in case.rho look "normal" if we use lapw5 (instead
of lapw5c) on case.r2v, but this should not be done since this is a
complex case (no inversion).</DIV>
<DIV> </DIV>
<DIV>Is there any bug reported for lapw5c / case.r2v in WIEN2k_06.4 ? Or are
we doing something wrong ?</DIV>
<DIV> </DIV>
<DIV>Thank you for your help,</DIV>
<DIV>Antoine Villesuzanne<BR>ICMCB-CNRS<BR>France</DIV>
<P>
<HR>
<P></P>_______________________________________________<BR>Wien mailing
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