[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

[Lorenzo Paulatto]

I think I incidentally fixed this in SVN commit r12767, between 6.0 and 6.1. I had the 
fix in my local copy (I did it after some inquiry in the mailing list) but I had forgotten to 
commit it. So it slipped together with some EXX related changes.
 
The modification that affects your case is in PW/src/input.f90
 
@@ -1310,9 +1310,11 @@ 

Before, it was not possible to use space group with "negative" valued ibrav (-5 and 
-12), afterward, it became possible, but I don't know if it is correct.
 
cheers

On Friday, 21 April 2017 08:56:14 CEST hqtst42 wrote:
> Dear Paolo, many thanks for your reply. There is still an unexplained
> problem when I execute your file on our cluster ; it returns " Input
> ibrav not compatible with space group number ". The only obvious
> difference is the version number (6.0 vs 6.1), but I cannot see any
> entry that would apply to this case…
> 
> Henri
> 
> Le 2017/04/20 à 21:40, Paolo Giannozzi a écrit :
> > You cannot set a different "ibrav" from what the code expects for a
> > given space group. If you want a structure with unique axis "b"
> > (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12.
> > Both structures (which are not the same, though) have 4 symmetry
> > operations
> > 
> > Paolo


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170421/2555fc90/attachment.html>