quantum-espresso

History

degironc 3c6ad6d0d2 commit 13528 ("Cleanup. IMPORTANT NOTICE: the "collected" format is now the default") broke PH/examples/example14 because of the involuted way twfcollect and tmp_dir_phq interact in the phonon code. variable wf_collect=.false. defined in input so that the code avoids the confusion and other changes can be tested. Problem still to be fixed properly. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13671 c92efa57-630b-4861-b058-cf58834340f0		2017-08-01 10:02:01 +00:00
..
reference	update of reference data for PHonon examples	2017-02-07 14:07:15 +00:00
README	Added an example for the use of the input q list.	2013-02-19 10:44:58 +00:00
run_example	commit 13528 ("Cleanup. IMPORTANT NOTICE: the "collected" format is now the default")	2017-08-01 10:02:01 +00:00

README

This example illustrates how to use the phonon code to calculate
the dispersions along some line or in a plane in the BZ, when it
is not possible to use the Fourier interpolation or when one
wants to check the Fourier interpolation itself.

The calculation proceeds as follows 

1) make a self-consistent calculation for fcc-Al. 
   (input=al.scf.in, output=al.scf.out) 

2) make the phonon calculation for a grid of 444 q-points and interpolates
   the frequencies as in example02.

3) make the phonon calculation along some lines of the BZ and compare
   the results with the interpolated frequencies.
   The output can be seen in al.dispersion.ps (the Fourier interpolated
   frequencies are plotted with a continous line, while the frequencies
   calculated by ph.x are indicated by points).