[Pw_forum] doing QHA calculations

[Eyvaz Isaev]

Hi Paolo,

Thanks for your additions concerning memory reducing.

What concerns staffs related to the QHA, actually I
have written a set of programs which can calculate the
next properties:
- free energy,
- specific heat,
- entropy
- internal energy
- projected DOS and atom contribution to above
mentioned properties
- Debye temperature
- Gruneisen parameter

They use only the force constants matrix (X.fc file)
and BZ information as input.

Hopefully I will be able to add more, say correction 
bulk modulus, and the linear thermal expansion. 

Bests,
Eyvaz.

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> 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
> -- 
> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com