[Pw_forum] question about the wrong point group symmetry operation recognized by pwscf

[Sanjay D. Gupta]

Dear all,
When I calculate the RuO2  in Rutile structure, I find pwscf
recognizes wrong point groups symmetry D_2h (mmm) rather than
D_4h(4/mmm)with a series of warnings in the output file.
I tried to figure out the problem but not got any answer from  my the
input and output data for the pw.x is as follows


*********input file**********
___________________________
 &control
    calculation='scf',
    prefix='RuO2',
    restart_mode='from_scratch',
    pseudo_dir = '/media/sanjay/PWSCF/pseudo/',
    outdir='./',
    tstress = .true.
    tprnfor = .true.
    verbosity = 'high',
    etot_conv_thr = 1.0d-5,
    forc_conv_thr = 1.0d-4,
/
 &system
    ibrav=6,
    celldm(1) =8.525519849,
    celldm(3) =0.682926829,
    nat=6,
    ntyp=2,
    ecutwfc = 30,
    ecutrho= 500,
    occupations='smearing',
    smearing = 'm-p',
    degauss  = 0.05,
/
 &electrons
     mixing_mode     = "local-TF",
     mixing_beta     =  0.05,
     conv_thr        =  1.0d-10,
/
ATOMIC_SPECIES
Ru  101.07  Ru.pw91-n-van.UPF
O   15.9994 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
  Ru    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   O    0.8053000000E+00    0.1947000000E+00    0.5000000000E+00
  Ru    0.5000000000E+00    0.5000000000E+00    0.5000000000E+00
   O    0.3053000000E+00    0.3053000000E+00    0.0000000000E+00
   O    0.6947000000E+00    0.6947000000E+00    0.5551115123E-16
   O    0.1947000000E+00    0.8053000000E+00    0.5000000000E+00
K_POINTS {automatic}
6 6 9 0 0 0
______________________________________
output data

|
|
|
     warning: symmetry operation #  3 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation #  7 not allowed.   fractional translation:
      -0.5000000  0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation #  8 not allowed.   fractional translation:
       0.5000000 -0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 11 not allowed.   fractional translation:
      -0.5000000  0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 12 not allowed.   fractional translation:
       0.5000000 -0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 15 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation # 16 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.5000000  in crystal coordinates
|
|
|     point group D_2h (mmm)
     there are  8 classes
     the character table:

       E     C2_z  C2_y  C2_x  i     s_xy  s_xz  s_yz
A_g    1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
B_1g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00 -1.00
B_2g   1.00 -1.00  1.00 -1.00  1.00 -1.00  1.00 -1.00
B_3g   1.00 -1.00 -1.00  1.00  1.00 -1.00 -1.00  1.00
A_u    1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00
B_1u   1.00  1.00 -1.00 -1.00 -1.00 -1.00  1.00  1.00
B_2u   1.00 -1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00
B_3u   1.00 -1.00 -1.00  1.00 -1.00  1.00  1.00 -1.00
|
|
***********************************












~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................
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