[Pw_forum] More bug fixes for QE v.5.0.2
Paolo Giannozzi
giannozz at democritos.it
Thu Dec 20 16:45:02 CET 2012
A few more bugs have been fixed after the release of QE v.5.0.2:
* PHonon: the recently introduced symmetry Sq=-q+G has still
some problem: currently disabled
* PHonon: effective charges eu + PAW were not accurate with pools;
effective charges eu + US PP + spin-orbit nonmagnetic were not
working in parallel.
* Bug fix for NC pseudos with GIPAW info, for upf version 2 only:
Pseudo local potential was incorrectly written and read.
* divide_class: wrong check for T_h
* PP: incorrect check in bands.f90 (v.5.0.2 only)
* CP wasn't working properly with USPP having distinct Q functions
for each value of l, due to the never ending l/l+1 problem
If you encounter one of the above problems, install the attached
patch. From the main "espresso" directory (e.g. espresso-5.0.2/):
patch -p1 < "patch-file"
where "patch-file" is the attached file.
Paolo
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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