The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Konstantin,

The possibility to compute Debye-Waller factors (or atomic  
temperature factors) has been reinstalled in v5.3 by Paul Boulanger :
see item B10 in the release notes
http://www.abinit.org/Infos_v5.3/release_notes/release_notes.html .
Perhaps the documentation has not been (re)modified completely ?!

Best,
Xavier



On 08 Jun 2007, at 15:47, Konstantin Rushchanskii wrote:

> Hi,
>
> in the manual for anaddb I have found this sentence: "thmflag: the  
> Debye-Waller factors (tensors) for each atom, as a function of the  
> temperature (DISABLED, SORRY)".
>
> And in the tutorial on response function the following one: "*6.  
> Thermodynamical properties ... *There is one big exception : the  
> calculation of the Debye-Waller factor was disabled shortly after  
> the publication of this paper, unfortunately".
>
> Why this option has been disabled?
> What is a problem with the calculation of the Debye-Waller factor?
>
> Sincerely yours,
> KR