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Calculation of Debye Waller factors

From: Marco Schowalter <Marco.Schowalter@ua.ac.be>
To: forum@abinit.org
Subject: Calculation of Debye Waller factors
Date: Mon, 28 Jun 2004 11:05:58 +0200

Dear abiniters,

I want to calculate Debye Waller factors. According to anaddb-help this could be done by setting the flag "thmflag" to 1. When I have a look on the description of the atftol variable, it is stated that the atomic temperature factors option is disabled. In fact, when I try to calculate them I get thermodynamic functions like the phonon internal energy,..., but not the atomic temperature factors. Is there a special reason, why this is disabled? Is this already implemented? I could not find something about it in the mailing list.

Best regards

Marco Schowalter

Calculation of Debye Waller factors, Marco Schowalter, 06/28/2004