[Pw_forum] QHA code
hqzhou at nju.edu.cn
Mon Nov 27 11:05:09 CET 2006
I need it, Eyvaz.
----- 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.
> Want to start your own business?
> Learn how on Yahoo! Small Business.
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