[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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