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

[Stefano Baroni]

This issue has been discussed zillions of times in this forum and is  
well documented in the users' guide available on line.
Please, take a few minutes to take a glance at:

http://www.pwscf.org/guide/3.0/html-single/ 
manual.html#SECTION00090000000000000000

I would like to suggest that it is always a good idea to browse the  
(far from perfect) users's guide, before posting to the NG

Hope this helps - SB

On Apr 3, 2006, at 3:22 AM, lyw1983 wrote:

> 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
>
>      Convergence has been achieved
>      warning: symmetry operation #  3 not allowed.   fractional  
> translation:
>        0.5000000 -0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation #  4 not allowed.   fractional  
> translation:
>        0.5000000  0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation #  7 not allowed.   fractional  
> translation:
>        0.5000000  0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation #  8 not allowed.   fractional  
> translation:
>        0.5000000 -0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation #  9 not allowed.   fractional  
> translation:
>        0.5000000  0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation # 10 not allowed.   fractional  
> translation:
>        0.5000000 -0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation # 13 not allowed.   fractional  
> translation:
>        0.5000000  0.5000000  0.0000000  in crystal coordinates
>      warning: symmetry operation # 14 not allowed.   fractional  
> translation:
>        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
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='SnO',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/user56/pwwork/pseudo/',
>     outdir='/pwscftmp/lyw/tmp/tmp1/'
>  /
>  &system
>     ibrav=  6, celldm(1) =7.2662,celldm(3) =1.2784, nat=  4, ntyp= 2,
>     ecutwfc =80,
>  /
>  &electrons
>       mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Sn  118.69  Sn.cpi.UPF
>  O   15.999  O.cpi.UPF
> ATOMIC_POSITIONS {crystal}
>  Sn 0.5 0.0 0.2345447
>  Sn 0.0 0.5 0.7654553
>  O  0.0 0.0 0.000
>  O  0.5 0.5 0.000
> K_POINTS {automatic}phonons of SnO at Gamma
> 8 8 6 0 0 0
>  &inputph
>  tr2_ph=1.0d-15,
>   prefix='SnO',
>   epsil=.true.,
>   amass(1)=118.69,
>   amass(2)=15.999,
>   trans=.true.,
>   lraman=.true.,
>   elop=.true.
>   recover=.true.
>   outdir='/pwscftmp/lyw/tmp/tmp1/',
>   fildyn='SnO.dynG',
>  /
> 0.0 0.0 0.0"
> Please help me! Thanks very much!
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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