[Pw_forum] Honeycomb structure
Aritz Leonardo
swblelia at sw.ehu.es
Wed Apr 6 16:42:17 CEST 2005
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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