[Pw_forum] symmetries

[Stefano de Gironcoli]

you are using atomic positions in crystallographic coordinates without
specifing ltaucy=.true. in the namelist ...

regards,

Stefano de Gironcoli


Elwira wrote:

> Hello,
>
> I've tried to perform calculations for hcp system but the results didn't
> look good and in the output file I found message:  No symmetry!
>
> I prepared a test runs with ibrav=4 or ibrav=0. Here below I attach my
> input file:
>
> ----------------
> Si
> Silicon
>   &input
>      ibrav= 0, celldm(1) =6.9409, nat= 2, ntyp= 1,
>      pseudop(1) = 'Cu_ca_vdb.vdb',
>      pseudo_dir = '/kfs/home/e/elwiraw/Pseudo//',
>      tmp_dir='/kfs/home/e/elwiraw/SWAP/Cu/',
>      ecut(1) =25, dual=12.0,
>      beta(1) = 0.7,
>      tr2 =  1.0d-16,
>      lforce=.true., lstres=.true.,
>      filpun='cupun', output_pot='cupot',
>      degauss=0.02, ngauss=1,
>   &end
> 1.0 0.0 0.0
> 0.5 0.86602540 0.0
> 0.0 0.0 1.64
> hexagonal
> 0.00 0.00 0.00 1
> 0.33333333333333333 0.3333333333333333 0.50 1
> 'Cu' 1 1 1.0
>   0
>   4 4 4  0 0 0
> -----------------
>
> I know it's not a physical system ;)) but I'm only interested in
> figuring out why there are no symmetries and what kind of lattice is
> defined that way.
>
> I'll appreciate any help.
>
> Best wishes,
>
> Elwira
>
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