[Pw_forum] QHA code
eyvaz_isaev at yahoo.com
Sat Nov 25 21:17:17 CET 2006
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
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.
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