[Pw_forum] QHA code

[Huiqun Zhou]

I need it, Eyvaz.

Huiqun


----- Original Message ----- 
From: "Eyvaz Isaev" <eyvaz_isaev at yahoo.com>
To: <pw_forum at pwscf.org>
Sent: Sunday, November 26, 2006 4:17 AM
Subject: [Pw_forum] QHA code


> Dear  users,
>
> Below is a sketch from a README file for quasiharmonic calculations with 
> provided force constants matrix.  Now all calculations can be done using 
> just  a script  which requires only  a few input paramters.
>
> 1) phonon_DOS.x - phonon DOS and atom projected phonon DOS with  g_x, g_y, 
> and g_z                                                        components.
> 2) Atom_Integrated_DOS.x - integrates phonon DOS, and atom projected DOS 
> to find out 
> atom-specific  contribution to the zero point vibration energy, phonon 
> DOS, vibration energy, specific heat, entropy, internal energy
> NB!!! The limitation for the program is the presence of only one frequency 
> gap in the phonon spectrum, i.e. the program assumes that there are well 
> separated low-lying "acoustic" modes and optical branches.
>
> 3) Debye.x - calculates the Debye temperature
> 4) F_QHA.x - Total vibrational energy, the specific heat, entropy and 
> internal energy in  the
>                           quasiharmonic  approximation
>
> If you find these features interesting then I can make the code available 
> for  the community , so that it can  be distributed  together with  our 
> lovely code.
>
> Bests,
> Eyvaz.
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