[Pw_forum] doing QHA calculations
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Aug 22 16:10:36 CEST 2006
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
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