quantum-espresso

History

T. Thonhauser 036ec687f9 Calculate vdW kernel on the fly: fifth commit This is the final commit for the vdW kernel on the fly recoding. The new routines have been extensively tested and no differences were found when compared to qe-6.4.1 output. In this commit, we have updated the reference files for example16 of the PHonon code. Finally, a short note describing this work was put into Doc/release-notes. This work was performed by T. Thonhauser and is supported by NSF Grant No. 1712425.		2019-09-25 10:21:03 -04:00
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reference	Calculate vdW kernel on the fly: fifth commit	2019-09-25 10:21:03 -04:00
README	example16 of PHONON adapted to perform calculation also	2016-04-12 16:21:29 +00:00
run_example	Calculate vdW kernel on the fly: fourth commit	2019-09-23 14:50:52 -04:00

README

These examples illustrate how to use pw.x and ph.x to calculate 
phonon frequencies at Gamma and K for graphite using 
 DFT+D2 (Grimme), vdW-DF, vdW-DF2 and rVV10

The number of k points and cutoff are set to very small
values in order to have a fast testing case to compare with.
Much denser k-point grids and higher cutoff values are needed 
in order to obtain converged results.

As for the xc functional that should be used in combination with 
vdW xc functionals (set to pbe in the example in order not to 
upload too many pseudopotentials) it actually is as follows:
rw86 for rVV10, rw86 for vdw-df2, revpbe for vdw-df