[Pw_forum] point double group error - rhombohedral cell

Nicki Frank Hinsche nicvok at freenet.de
Fri Nov 16 19:42:03 CET 2012


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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