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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