[Pw_forum] a warning occured when calculating the Ra man of the SnO.

[lyw1983]

Dear all:
   when I calculate the Raman property of SnO using version3.0, a warning occured in the output file as below:
   "End of self-consistent calculation<br><br>     Convergence has been achieved<br>     warning: symmetry operation #  3 not allowed.   fractional translation:<br>       0.5000000 -0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation #  4 not allowed.   fractional translation:<br>       0.5000000  0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation #  7 not allowed.   fractional translation:<br>       0.5000000  0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation #  8 not allowed.   fractional translation:<br>       0.5000000 -0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation #  9 not allowed.   fractional translation:<br>       0.5000000  0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation # 10 not allowed.   fractional translation:<br>       0.5000000 -0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation # 13 not allowed.   fractional translation:<br>       0.5000000  0.5000000  0.0000000  in crystal coordinates<br>     warning: symmetry operation # 14 not allowed.   fractional translation:<br>       0.5000000 -0.5000000  0.0000000  in crystal coordinates"
There are results in output file, but I don't know if these warnings affect the results,and I don't know what cause these warnings. My input file as below:
  
 "&control<br>    calculation = 'scf'<br>    restart_mode='from_scratch',<br>    prefix='SnO',<br>    tstress = .true.<br>    tprnfor = .true.<br>    pseudo_dir = '/home/user56/pwwork/pseudo/',<br>    outdir='/pwscftmp/lyw/tmp/tmp1/'<br> /<br> &system<br>    ibrav=  6, celldm(1) =7.2662,celldm(3) =1.2784, nat=  4, ntyp= 2,<br>    ecutwfc =80,<br> /<br> &electrons<br>      mixing_beta = 0.7<br>    conv_thr =  1.0d-8<br> /<br>ATOMIC_SPECIES<br> Sn  118.69  Sn.cpi.UPF<br> O   15.999  O.cpi.UPF<br>ATOMIC_POSITIONS {crystal}<br> Sn 0.5 0.0 0.2345447<br> Sn 0.0 0.5 0.7654553<br> O  0.0 0.0 0.000<br> O  0.5 0.5 0.000<br>K_POINTS {automatic}phonons of SnO at Gamma<br>8 8 6 0 0 0<br> &inputph<br> tr2_ph=1.0d-15,<br>  prefix='SnO',<br>  epsil=.true.,<br>  amass(1)=118.69,<br>  amass(2)=15.999,<br>  trans=.true.,<br>  lraman=.true.,<br>  elop=.true.<br>  recover=.true.<br>  outdir='/pwscftmp/lyw/tmp/tmp1/',<br>  fildyn='SnO.dynG',<br> /<br>0.0 0.0 0.0"
Please help me! Thanks very much!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20060403/e5c02820/attachment.htm