[Pw_forum] doing QHA calculations

Paolo Giannozzi giannozz at nest.sns.it
Tue Aug 22 15:26:48 CEST 2006

On Friday 18 August 2006 11:21, Tuhina Kelkar wrote:

> when I run fqha.x I get the following message everytime "wrong grid" 
> and the program stops

unfortunately fqha.x has not been updated for a long time and it doesn't 
read any longer the output from phonon dos calculation. It is a very simple
piece of code that can be easily fixed ans modified. Notice that the
contribution  of acoustic modes at q=0 must be evaluated analytically, 
not numerically.

A better code can be found in the software used at VLAB, U. Minnesota.
See the tutorial: http://www.vlab.msi.umn.edu/events/tutorials.shtml

Paolo Giannozzi             e-mail:  p.giannozzi at sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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