[QE-users] Problems with space-group and ibrav

[Javier GONZALEZ PLATAS]

Hello
I'm trying to use space-group directive in order to give only the atoms in
the asymmetric unit. But I don't know why I'm having problem with this.
My partial code is
...
&SYSTEM
  !ibrav=0
  space_group=14
  uniqueb=.true.
  nat=13
  ntyp=6
  ecutwfc=80.0
  ecutrho=450.0
/
....
....
CELL_PARAMETERS (angstrom)
13.1164  0.0000  0.0000
 0.0000  4.2363  0.0000
-1.0566  0.0000 15.0983

I have try to use ibrav=0 and without ibrav but always I have an error
mensaje. The space group is 14 (P 21/c) What am I doing wrong?

Thanks for help

Javier González Platas
Research_ID: I-1937-2015
Orcid: 0000-0003-3339-2998


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