[Pw_forum] QHA code

[Eyvaz Isaev]

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.








 
____________________________________________________________________________________
Want to start your own business?
Learn how on Yahoo! Small Business.
http://smallbusiness.yahoo.com/r-index