[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"

Zeli Xu Zeli.Xu at insa-rennes.fr
Wed Dec 6 12:14:24 CET 2023


Dear QE users and developers,
  I am using the tag of "ATOMIC_POSITIONS (crystal_sg)" in cubic perovskite system. But the output is always wrong. So I put out my Input file and output here. Could you please give me some information or help?
########################################################################################3
input:
    &control
    calculation = 'scf'
    prefix = 'cspbbr3'
    outdir = './'
    pseudo_dir = './'
    disk_io = 'none'
/

&system
    ibrav=1
    nat=5
    ntyp=3
    ecutwfc=80
    space_group = 221
    A = 5.95
!    noncolin = .true.
!    lspinorb = .true.
/

&electrons
    conv_thr=1e-8
/

ATOMIC_SPECIES
  Cs 132.905 Cs.upf
  Pb 207.200 Pb.upf
  Br  79.904 Br.upf

K_POINTS {automatic}
  2 2 2 1 1 1

ATOMIC_POSITIONS (crystal_sg)
     Cs  1a
     Pb  1b
     Br  3c

output:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_cards (4):
     end of file reading atomic positions
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
##########################################################################################

  Thanks in advance!

Best,
Zeli  


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