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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