[Pw_forum] symmetry operation not allowed

[Lily Anh]

Thanks for your suggestion.
I have changed ecutwfc (from 20-50Ry every 5 Ry), ecutrho (200-1200 every 50), k grid. But nothing works. How to change nr1 nr2 nr3, larger or smaller?
The structure should have 4 symmetry operations while the code can not find any symmetry. I want to reduce the calculation time. That's why I want to remove the message like 
     warning: symmetry operation #  2 not allowed.   fractional translation:
      -0.4999900 -0.4999400 -0.5000000  in crystal coordinates
     warning: symmetry operation #  3 not allowed.   fractional translation:
       0.0000100 -0.5000000 -0.2498700  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.5000000  0.0000600  0.2501300  in crystal coordinates

     Planes per process (thick) : nr3 = 45 npp =   4 ncplane = 8100

my input file is 
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='h2o'
    pseudo_dir = '/work/pwwork/pseudo/',
    outdir='/work/pwwork/tmp/tmp1/'
    tstress=.t.,
    tprnfor=.t.
 /
 &system
     ibrav = 8, celldm(1) = 15.69229199303824618227,celldm(2) =1.00,celldm(3) =.48458574181117533718,nat=  36, ntyp= 2,
    ecutwfc=40,ecutrho=1200
/
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
O    15.9994      O.pbe-rrkjus..UPF
H    1.0079       H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O   -0.00178   0.00473   0.00365
O    0.00177   0.50473   0.24622
O    0.13861   0.25239   0.61888
O    0.25932   0.63953   0.89389
O    0.24067   0.86042   0.39389
O    0.36138   0.24756   0.11888
O    0.49822  -0.00479   0.74622
O    0.50177   0.49521   0.50365
O    0.63861   0.74756   0.13098
O   0.74067   0.13953   0.35598
O   0.75932   0.36042   0.85598
O   0.86138   0.75239   0.63098
H   0.71747   0.77486   0.30843
H   0.78252   0.72509   0.80843
H   0.77591   0.21514   0.53383
H   0.72409   0.28481   1.03383
H   0.21747   0.22509   0.44143
H   0.28252   0..27486  -0.05857
H   0.22409   0.71514   0.71603
H   0.27591   0.78481   0.21603
H   0.42227   0.15633   0.02004
H   0.45437   0.40953   0.36230
H   0.83871   0.08712   0.26341
H   0.54563  -0.09047   0.88757
H   0.58770   0.03448   0.60370
H   0.57773   0.65633   0.22982
H   0.66128   0.41283   0.76341
H   0.04563   0.09042  -0.13770
H   0.08770  -0.03453   0.14616
H   0.92227   0.84362   0.72982
H  -0.08771   0.46547   0.10370
H  -0.04563   0.59042   0.38757
H   0.07773   0.34362   0.52004
H   0.16128   0.58712   0.98645
H   0.41229   0.53448   0.64616
H   0.33871   0.91283   0.48645
K_POINTS { automatic }
2 2 4 0 0 0


      __________________________________________________________________ 
Yahoo! Singapore Answers 
Real people. Real questions. Real answers. Share what you know at http://answers.yahoo.com.sg
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080418/6a2d8f87/attachment-0001.htm