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

[Paolo Giannozzi]

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:
> [Non ricevi spesso messaggi di posta elettronica da zeli.xu at insa-rennes.fr. Per informazioni sull'importanza di questo fatto, visita https://aka.ms/LearnAboutSenderIdentification.]
> 
> 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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