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<DIV id=idOWAReplyText56133 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Dear WIEN users,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>when the anaelast program calls subroutine
fitrhomb (SRC_elast/anaelast.f), this sub calculates the second derivative of
the E(strain) curve and outputs it using the following statement :</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2> 920 FORMAT('C11+2C12+2C44 is:
',F8.6,' a.u or ',F9.3,' GPa')<BR></FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>This labeling is inconsistent with the
further calculation and its resulting elastic coefficients, and also with T.
Charpin's documentation in SRC_elast/elast_UG.ps.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>The correct statement should read
:</DIV></FONT>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2> 920 FORMAT('C11+2C12+4C44 is:
',F8.6,' a.u or ',F9.3,' GPa')<BR></DIV></FONT>
<DIV dir=ltr><FONT face=Arial size=2>This correction will in no way affect the
results of the program, but will make the output (and comparison to published
work, if one wants to trace errors to either rhomb or tetra distortions) less
confusing.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Let me remark that there is a small error
in equation 6 of the mentioned document : a factor V0 is missing on the right
hand side.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature40205 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>
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