[Pw_forum] A question about Visualizing structure uing XCrySDen

[Stefano de Gironcoli]

Chaohao Hu wrote:

> Dear Sir,
> I want to use XCrySDen to visualize LaNi5 (Hexagonal, I=P6/mmm-191). I
> wrote a PW input file which is described as below, but it can not be
> shown as a right crystal structre. While I wrote some other input
> files which is about FCC or BCC structure, it runs very well. Why?

If the structure looks wrong by visualizing it with XCrysSDen is
probably because it is wrong.
I guess your atomic coordinates are ment to be cystal coordinates. If
this is the case you should specify
ATOMIC_POSITIONS crystal
in the input

Please, specify coordinates with at least 6-7 digits ...
or do not complain if symmetry analysis is not what you expect

Stefano de Gironcoli

>
> ==========
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='lani5',
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='$TMP_DIR/'
> /
> &system
> ibrav= 4, celldm(1) =9.477, celldm(3) =0.7944, nat= 6, ntyp= 2,
> ecutwfc =26.0, ecutrho = 260.0
> /
> &electrons
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> La 138.91 La.Pw91.UPF
> Ni 58.69 Ni.pw91.UPF
> ATOMIC_POSITIONS
> La 0.00 0.00 0.00
> Ni 0.50 0.50 0.50
> Ni 0.50 0.00 0.50
> Ni 0.00 0.50 0.50
> Ni 0.6667 0.3333 0.00
> Ni 0.3333 0.6667 0.00
> K_POINTS {automatic}
> 6 6 4 1 1 1
>
> ========
>