mirror of https://gitlab.com/QEF/q-e.git
![]() git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8209 c92efa57-630b-4861-b058-cf58834340f0 |
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Al | ||
AlAs | ||
Si | ||
README | ||
environment_variables |
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