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

[Paolo Giannozzi]

On 6/18/24 08:59, Pooja Vyas wrote:

>    space_group = 225

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

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

they do: atom V3 overlaps with one of the two positions for atoms V2.
See https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list for 
group 225.

4a = 4 atoms in the conventional cell (cubic), 1 atom in the primitive 
cell (fcc). Same for 4b and 8c. So you have nat=3 (number of Wyckoff 
positions, not of atoms) and 4 atoms, 1 Al and 3 V, if you set
ATOMIC_POSITIONS {crystal_sg}
Al 4a
V1 4b
V2 8c
Note that ntyp=3: there are two different types of V atoms, not three.
Disclaimer: just guessing

Paolo

>       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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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