[Pw_forum] point double group error - rhombohedral cell

[Andrea Dal Corso]

It is a problem of your input CELL_PARAMETERS. The routine that
recognizes the point group needs a few more digits in sqrt(3)/3 and
sqrt(3)/6. The following CELL_PARAMETERS seem to work.

  0.288675134   0.500000  2.3175183
  0.288675134  -0.500000  2.3175183
 -0.577350268   0.000000  2.3175183


HTH,

Andrea

On Fri, 2012-11-16 at 19:42 +0100, Nicki Frank Hinsche wrote:
> Dear all,
> 
> starting a scf calc. I get the error
> 
> %%%%%%%%%%%%%%%%%%%%%%%
>      point double group ?
> %%%%%%%%%%%%%%%%%%%%%%%
> 
> the symmetry operations of the system are nevertheless correct. What  
> does the
> error message tells me? Browsing the code didn't gave me a leap forward.
> Please find my inputcard attached - probably I messed something up
> there.
> 
> thanks a lot,
> 
> Nicki
> 
> inputcard--------------------->
> 
> &system
>   ibrav = 0,
>   celldm(1)=8.2845,
>   nat = 5,
>   ntyp = 2,
>   ecutwfc = ECUT_xyz,
>   noncolin=.true.,
>   lspinorb=.true.,
> /
> &electrons
>   conv_thr = 1.0e-8
>   mixing_beta = 0.20
> /
> ATOMIC_SPECIES
> Te  111  Te.rel-3down.UPF
> Bi   111  Bi.rel-3down.UPF
> ATOMIC_POSITIONS {alat}
> Te -0.2886751 -0.5000000 -0.8622262
> Bi  0.2886751 -0.5000000 -0.4653284
> Te  0.0000000  0.0000000  0.0000000
> Bi -0.2886751  0.5000000  0.4653284
> Te  0.2886751  0.5000000  0.8622262
> CELL_PARAMETERS {hexagonal}
>   0.2886751   0.500000  2.3175183
>   0.2886751  -0.500000  2.3175183
> -0.5773502   0.000000  2.3175183
> 
> 
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Room 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525462
> -------------------------------------------------------------
> 
> 
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