mirror of https://gitlab.com/QEF/q-e.git
28 lines
1.2 KiB
Plaintext
28 lines
1.2 KiB
Plaintext
In order to run examples, you should edit file "environment_variables",
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then move into each subdirectory (currently Al/, Si/, AlAs/) and run
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the "Run_Me" file. Reference results are in subdirectory "reference/".
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The "Run_me" file produces and executes a script "run_Phonon_DOS.sh".
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If you want to change what the example does, you may modify the "Edit_Me"
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file, or directly the "run_Phonon_DOS.sh" script.
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environment_variables: set the BIN_DIR and QHA_DIR variables
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*/Edit_Me: optional parameters, system-specific information
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################# JUST FOR INFO ####################################
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Header: You should not edit this file (in $QHA_DIR/Include)
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Tetrahedra: Contains info for tetrahedra (in $QHA_DIR/Include)
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Running: Contains all executable lines (in $QHA_DIR/Include)
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Run_Me: Merges Header, Edit_Me, Tetrahedra and Running files to produce
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run_phonon_DOS.sh which is started to produce output files for a
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number of thermodynamic properties in the framework of the
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Quasi-Harmonic Approximation (QHA)
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*.fc : force constant files (produced by Quantum ESPRESSO)
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reference/ : directory copnatins reference data for checking purposes
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