[QE-users] X-CrysDen atomic position error

[Stefano Baroni]

Why don’t you take the error message seriously? For a change, it is very clear. Please, answer for yourself, following the following steps: 1) what is the Bravais lattice of your system? 2) what are the generators of this Bravai lattice? 3) which are coordinates of atom #1 in the basis of the lattice generators? 3) Are these coordinates integer numbers? 4) draw your conclusions. Regards — SB

> On 17 Dec 2019, at 10:25, Pooja Vyas <poojavyas1251995 at gmail.com> wrote:
> 
> Following is my input file. I obtained the atomic position using X-CrysDen. But when I run the file it shows me an error message.
> 
> Input file:
> &control
>     calculation = 'scf',
>     prefix = '9.1334'
>     tstress= .true.
>     tprnfor= .true.
>     outdir = '/home/userpooja/cao.oct/'
>     pseudo_dir = '/home/userpooja/cao.oct/pseudo/'
>  /
>  &system
>     ibrav =  2,
>     celldm(1) = 9.1334,
>     nat =  27,
>     ntyp = 2,
>     ecutwfc = 100,
> /
> &electrons
>     mixing_beta = 0.7
>  /
> 
> ATOMIC_SPECIES
> 
> Ca 40.078  Ca.pbe-nsp-van.UPF
> O 15.999 O.pbe-van_ak.UPF
> 
> ATOMIC_POSITIONS (alat)
> Ca 0.5 0.5 0.0
> Ca 0.0 0.0 0.0
> Ca 0.5 0.0 0.5
> Ca 0.0 0.5 0.5
> O  0.0 0.0 0.5
> O  0.5 0.5 0.5
> O  0.0 0.5 0.0
> O  0.5 0.0 0.0
> Ca 0.5 0.5 1.0
> Ca 0.0 0.0 1.0
> O  0.0 0.5 1.0
> O  0.5 0.0 1.0
> Ca 0.0 1.0 0.0
> Ca 0.5 1.0 0.5
> O  0.0 1.0 0.5
> O  0.5 1.0 0.0
> Ca 0.0 1.0 1.0
> O  0.5 1.0 1.0
> Ca 1.0 0.0 0.0
> Ca 1.0 0.5 0.5
> O  1.0 0.0 0.5
> O  1.0 0.5 0.0
> Ca 1.0 0.0 1.0
> O  1.0 0.5 1.0
> Ca 1.0 1.0 0.0
> O  1.0 1.0 0.5
> Ca 1.0 1.0 1.0
> K_POINTS (automatic)
>   11 11 11 1 1 1
> 
> Error: 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #        17
>      from check_atoms : error #         1
>      atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal axis
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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— 
Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (Skype) 

If the prediction that an airplane can stay up depends on the difference between Riemann and Lebesgue integration, I don’t want to fly in it [Richard W. Hammings]



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