[Pw_forum] Honeycomb structure

[Aritz Leonardo]

Hello again!

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


    &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

THANKS!!

Gerardo Ballabio wrote:

> On 04/06/05 16:25:23, Aritz Leonardo wrote:
>
>> I wrote those coordinates from the beginning and before calculating 
>> anything I tried to visualize the structure with xcrysden. By some 
>> reason which I don't understand atoms do not appear in the same z 
>> plane .
>
>
> You did write also the z coordinate in your input file, didn't you?
> The positions section should be like this:
>
> ATOMIC_POSITIONS alat
> C 0.0 0.2886751346 0.0
> C 0.5 0.5773502692 0.0
>
> Gerardo
>
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