[Pw_forum] doing QHA calculations
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,
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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