[Pw_forum] Bug in Raman calcs with no-symmetries

[Marc Blanchard]

Dear developers,

We found a bug while doing Raman calculations in systems with no- 
symmetries
with espresso-5.2.0 (the bug is not present in the very old versions  
of the code,
I do not know when it has been introduced).

The bug is in the subroutines symmatrix3 and symtensor3 (both written in
the file PW/src/symme.f90).
Both routines receive in input a tensor in crystal axes; they  
symmetrize it
and then transform it to cartesian axes: the first operation can be  
avoided
if no symmetries are present, but the last should be always performed.

To correct the bug:
1) The first instruction in both routines is
      IF (nsym == 1) RETURN
   This should be changed (in both routines) with
     IF (nsym >= 1) THEN

2) then, you should add the line
     END IF
before the  comment "Bring to cartesian axis"


Best regards
	
	Marc Blanchard & Michele Lazzeri

___________________________
Dr Marc Blanchard
Equipe de Minéralogie Environnementale
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie  
(IMPMC)
UPMC - Sorbonne Universités
Tour 23 - Couloir 23/24 - 4e étage - Bureau 23
Case courrier 115
4 place Jussieu
75252 Paris Cedex 05
Tel: +33 (0)1 44 27 98 22
Fax: +33 (0)1 44 27 37 85
http://www.impmc.upmc.fr/~blanchard/

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