[Pw_forum] a warning occured when calculating the Ra man of the SnO.
lyw1983
lyw1983 at 163.com
Mon Apr 3 03:22:51 CEST 2006
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!
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