[QE-users] error in scf calculation using wyckoff positions

[Pooja Vyas]

Dear users,

Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al.

&CONTROL
  calculation = 'scf'
  prefix = 'v3al'
  outdir = './'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  etot_conv_thr =   4.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  verbosity = 'high'
/

&SYSTEM
  ibrav = 2
  celldm(1) = 11.512210722
  space_group = 225
  nat = 4
  ntyp = 4
  ecutwfc = 60
  ecutrho = 400
  occupations = 'smearing'
  smearing = 'cold'
  degauss = 0.005
  nspin = 2
  starting_magnetization(1)=1
  starting_magnetization(2)=-1
/

&ELECTRONS
  conv_thr =   8.0000000000d-10
  mixing_beta =   4.0000000000d-01
/

ATOMIC_SPECIES
Al 26.9815 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
V1 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
V2 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
V3 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal_sg}
Al 4a
V1 4b
V2 8c
V3 0.25 0.25 0.75

KPOINTS automatic
  20 20 20 0 0 0

---------------------------------------------------------------------


The output shows the error:

     Error in routine check_atoms (1):
     atoms #   3 and #   6 overlap!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



----------------------------------------------------------------------------

What is causing the issue and what should be changed in the input file?
Any kind of help is appreciated.



*Pooja,*
*Research Scholar,*
*Department of Physics,*
*MKBU,*
*Bhavnagar,*
*Gujarat.*
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