The ABINIT Users Mailing List ( CLOSED )

[paul.boulanger@umontreal.ca]

Hi,

Has mentionned Xavier, the Debye-Waller factors have been fixed in anaddd. I 
have tested the results for alpha-Quartz and was in good agreement with the 
litterature: C. Lee and X. Gonze, Phys. Rev. B, 51 (13): 8610-8613 APR 1 1995
The algorithm used in anaddb is based on the formalism presented in the above 
paper.

This feature is now activated when thmflag is set to one. To calculate the 
generalized density of states, we use the histogram method. Unfortunatly, 
it's automatic convergence with respect to Q point sampling is still a little 
buggy. I suggest using:

ngrids 1   ! only one fine grid for thermal properties

and doing the convergence by hand, by increasing ng2qpt and comparing results.

Good luck,

Paul