[Wien] elast module : small error in anaelast output

[Jorissen Kevin]

Dear WIEN users,
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 :
 
 920  FORMAT('C11+2C12+2C44 is: ',F8.6,' a.u or ',F9.3,' GPa')

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.
The correct statement should read :
 
 920  FORMAT('C11+2C12+4C44 is: ',F8.6,' a.u or ',F9.3,' GPa')

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.
 
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.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 
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