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 &
0.0 )
( 0.0 3.592025004 0.0 )
( 0.0 0.0 -2.186618341 )
Sincerely
Marc Blanchard & Michele Lazzeri
___
Dr Marc Blanchard
Equipe de Minéralogie Environnementale
I
project are
based on density functional theory). Knowledge in geosciences will be
greatly appreciated.
See attachment for further information.
___
Dr Marc Blanchard
Equipe de Min?ralogie Environnementale
Institut de Min?ralogie et de Physique des Milieux Consens?s (IMPMC