[Pw_forum] Honeycomb structure

[Gerardo Ballabio]

On 04/06/05 16:42:17, Aritz Leonardo wrote:
> Yes, I wrote the coordinates like you say. Down,there is a simple  
> input wich I am trying to visualize.
> If you have xcrysden, please type: xcrysden --pwi name_of_file

I believe your input file is correct, and the error is in xcrysden.
Indeed, if I load your input file with xcrysden, it puts atoms in the
wrong positions, as it happens to you. But then I've run your example
file through pw.x and loaded the _output_ with pwscf. That displays
the correct structure.

Tone, could you have a look at this?

Gerardo

>    &control
>    calculation='scf'
>    restart_mode='from_scratch',
>    prefix='C'
>    pseudo_dir = '/scratch/aritz/pseudo/',
>    outdir='/scratch/aritz/tmp/'
>    tprnfor = .true.
>    tstress = .true.
>    /
>    &system
>    ibrav= 4,celldm(1)=4.69, celldm(3)=6.0,nat=2,ntyp= 1,
>    ecutwfc =22, occupations='smearing',smearing='methfessel-paxton',
>    degauss=0.025
>    /
>    &electrons
>    conv_thr = 1.0d-8
>    mixing_beta= 0.7
>    /
>    ATOMIC_SPECIES
>    C 12.305 C.pz-bhs.UPF
>    ATOMIC_POSITIONS
>    C 0.00 0.288675 0.0000
>    C 0.50 0.577350 0.0000
>    K_POINTS {automatic}
>    16 16 1 0 0 0