I need it, Eyvaz. Huiqun
----- Original Message ----- From: "Eyvaz Isaev" <[email protected]> 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. > > > > > > > > > > ____________________________________________________________________________________ > Want to start your own business? > Learn how on Yahoo! Small Business. > http://smallbusiness.yahoo.com/r-index > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
