You should set "nat" to 3, not 5. If you provide Wyckoff positions,
"nat" in input should be equal to the number of Wyckoff positions.
Paolo
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
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On 12/6/23 12:14, Zeli Xu wrote:
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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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_______________________________________________
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users mailing list [email protected]
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
