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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