quantum-espresso/QHA/Examples
giannozz 4c282c2a5c Added QHA package - Courtesy of Eyvaz Isaev
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6678 c92efa57-630b-4861-b058-cf58834340f0
2010-04-29 14:29:09 +00:00
..
Al Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
AlAs Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
Si Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
README Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
environment_variables Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00

README

In order to run examples, you should edit file "environment_variables",
then move into each subdirectory (currently Al/, Si/, AlAs/) and run 
the "Run_Me" file. Reference results are in subdirectory "reference/".
The "Run_me" file produces and executes a script "run_Phonon_DOS.sh".
If you want to change what the example does, you may modify the "Edit_Me"
file, or directly the "run_Phonon_DOS.sh" script.

environment_variables: set the BIN_DIR and QHA_DIR variables

*/Edit_Me: optional parameters, system-specific information


################# JUST FOR INFO ####################################
Header: You should not edit this file (in $QHA_DIR/Include)

Tetrahedra: Contains info for tetrahedra  (in $QHA_DIR/Include)

Running: Contains  all executable lines  (in $QHA_DIR/Include)

Run_Me: Merges Header, Edit_Me, Tetrahedra and Running files to produce
        run_phonon_DOS.sh which is started to produce output files for a 
        number of thermodynamic properties in the framework of the
        Quasi-Harmonic Approximation (QHA) 

*.fc : force constant files (produced by Quantum ESPRESSO)

reference/ : directory copnatins reference data for checking purposes