[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
-------------------------------------------------------------
More information about the users
mailing list