[Pw_forum] crystal_sg in QE input reg

[Marco Di Gennaro]

Dear all,

I keep having the same error: "space_group requires crystal_sg atomic coordinates" even though I specify the "ATOMIC_COORDINATES crystal_sg" card.

Let's take spacegroup 168 as an example. From here: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list

For the lowest multiplicity position 1a, the coordinates are  0,0,z.
Shall I specify 6 lines with only one coordinate? eg
ATOMIC_COORDINATES crystal_sg
Si 1a 0.0
Si 1a 0.05 
Si 1a 0.10
Si 1a 0.15
Si 1a 0.20 
Si 1a 0.25
Instead, for the highest multiplicity position, 6d, there are 6 symmetry operations:  (x,y,z) 	(-y,x-y,z) (-x+y,-x,z) (-x,-y,z) (y,-x+y,z) 	(x-y,x,z)
would this be the case?
ATOMIC_COORDINATES crystal_sg
Si 6d 0.1 0.2 0.3

So far I cannot get rid of the message above.
Please find my whole input file below.
Thanks in advance,
cheers.

&CONTROL
  calculation = 'scf'
  nstep = 100
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE/'
  restart_mode = 'from_scratch'
  title = 'Crystal 168'
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.0000000000d-02
  ecutrho = 240
  ecutwfc = 30
  ibrav = 0
  nat = 6
  nbnd = 100
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
  space_group = 168
/
&ELECTRONS
  conv_thr =   6.0000000000d-06
/
ATOMIC_SPECIES
Si     28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
K_POINTS automatic
4 4 1 0 0 0
ATOMIC_COORDINATES crystal_sg
Si 6d 0.1 0.2 0.3


Marco Di Gennaro, Dr.
Nccr MARVEL - University of Basel
Phone +41 61 267 3846
Klingelbergstrasse 80, Office 5.10