[Pw_forum] Help for reading data

wei luo linda.luowei at gmail.com
Tue Feb 22 19:14:22 CET 2005


Hello,

I am new user. I try to get Raman frequency using pqscf software. 

Now I get the *.dnyG file. But I don't know how to read it and
identify the Raman vibration mode. How should I analysize the omega
(i)? Such as :

phonons of Ti2SiC at Gamma
  3    8  4  5.7800000  0.0000000  4.2300000  0.0000000  0.0000000  0.0000000
            1  'Ti  '     43627.15044733520
            2  'Si  '     25600.30616389483
            3  'C   '     10945.52072012734
    1    1      0.0000000      0.5773503      0.3870450
    2    1      0.5000000      0.2886751      2.5020450
    3    1      0.5000000      0.2886751      3.8429550
    4    1      0.0000000      0.5773503      1.7279550
    5    2      0.0000000      0.5773503      3.1725000
    6    2      0.5000000      0.2886751      1.0575000
    7    3      0.0000000      0.0000000      0.0000000
    8    3      0.0000000      0.0000000      2.1150000

 Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega( 1) =      -0.927703 [THz] =     -30.945054 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000  0.355144  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.355144  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.355144  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.355144  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.351826  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.351826  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.352085  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.352085  0.000000 )
     omega( 2) =       1.085249 [THz] =      36.200241 [cm-1]
 ( -0.008551  0.000000 -0.350944  0.000000  0.000000  0.000000 )
 ( -0.008551  0.000000 -0.350944  0.000000  0.000000  0.000000 )
 ( -0.008551  0.000000 -0.350944  0.000000  0.000000  0.000000 )
 ( -0.008551  0.000000 -0.350944  0.000000  0.000000  0.000000 )
 ( -0.008817  0.000000 -0.361895  0.000000  0.000000  0.000000 )
 ( -0.008817  0.000000 -0.361895  0.000000  0.000000  0.000000 )
 ( -0.008525  0.000000 -0.349875  0.000000  0.000000  0.000000 )
 ( -0.008525  0.000000 -0.349875  0.000000  0.000000  0.000000 )
     omega( 3) =       1.085249 [THz] =      36.200241 [cm-1]
 (  0.350944  0.000000 -0.008551  0.000000  0.000000  0.000000 )
 (  0.350944  0.000000 -0.008551  0.000000  0.000000  0.000000 )
 (  0.350944  0.000000 -0.008551  0.000000  0.000000  0.000000 )
 (  0.350944  0.000000 -0.008551  0.000000  0.000000  0.000000 )
 (  0.361895  0.000000 -0.008817  0.000000  0.000000  0.000000 )
 (  0.361895  0.000000 -0.008817  0.000000  0.000000  0.000000 )
 (  0.349875  0.000000 -0.008525  0.000000  0.000000  0.000000 )
 (  0.349875  0.000000 -0.008525  0.000000  0.000000  0.000000 )
     omega( 4) =       3.602149 [THz] =     120.155570 [cm-1]
 (  0.002007  0.000000  0.413248  0.000000  0.000000  0.000000 )
 ( -0.002007  0.000000 -0.413248  0.000000  0.000000  0.000000 )
 (  0.002007  0.000000  0.413248  0.000000  0.000000  0.000000 )
 ( -0.002007  0.000000 -0.413248  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.001934  0.000000  0.398047  0.000000  0.000000  0.000000 )
 ( -0.001934  0.000000 -0.398047  0.000000  0.000000  0.000000 )
     omega( 5) =       3.602149 [THz] =     120.155570 [cm-1]
 ( -0.413248  0.000000  0.002007  0.000000  0.000000  0.000000 )
 (  0.413248  0.000000 -0.002007  0.000000  0.000000  0.000000 )
 ( -0.413248  0.000000  0.002007  0.000000  0.000000  0.000000 )
 (  0.413248  0.000000 -0.002007  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 ( -0.398047  0.000000  0.001934  0.000000  0.000000  0.000000 )
 (  0.398047  0.000000 -0.001934  0.000000  0.000000  0.000000 )
     omega( 6) =       4.881638 [THz] =     162.834991 [cm-1]
 ( -0.000051  0.000000  0.142614  0.000000  0.000000  0.000000 )
 (  0.000051  0.000000 -0.142614  0.000000  0.000000  0.000000 )
 (  0.000051  0.000000 -0.142614  0.000000  0.000000  0.000000 )
 ( -0.000051  0.000000  0.142614  0.000000  0.000000  0.000000 )
 (  0.000242  0.000000 -0.677733  0.000000  0.000000  0.000000 )
 ( -0.000242  0.000000  0.677733  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega( 7) =       4.881638 [THz] =     162.834991 [cm-1]
 (  0.142614  0.000000  0.000051  0.000000  0.000000  0.000000 )
 ( -0.142614  0.000000 -0.000051  0.000000  0.000000  0.000000 )
 ( -0.142614  0.000000 -0.000051  0.000000  0.000000  0.000000 )
 (  0.142614  0.000000  0.000051  0.000000  0.000000  0.000000 )
 ( -0.677733  0.000000 -0.000242  0.000000  0.000000  0.000000 )
 (  0.677733  0.000000  0.000242  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega( 8) =       4.904280 [THz] =     163.590265 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000  0.419278  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000 -0.419278  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.419278  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000 -0.419278  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.385243  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000 -0.385243  0.000000 )
     omega( 9) =       6.074220 [THz] =     202.615506 [cm-1]
 (  0.000597  0.000000 -0.176369  0.000000  0.000000  0.000000 )
 (  0.000597  0.000000 -0.176369  0.000000  0.000000  0.000000 )
 (  0.000597  0.000000 -0.176369  0.000000  0.000000  0.000000 )
 (  0.000597  0.000000 -0.176369  0.000000  0.000000  0.000000 )
 ( -0.002182  0.000000  0.644609  0.000000  0.000000  0.000000 )
 ( -0.002182  0.000000  0.644609  0.000000  0.000000  0.000000 )
 (  0.000505  0.000000 -0.149203  0.000000  0.000000  0.000000 )
 (  0.000505  0.000000 -0.149203  0.000000  0.000000  0.000000 )
     omega(10) =       6.074220 [THz] =     202.615506 [cm-1]
 ( -0.176369  0.000000 -0.000597  0.000000  0.000000  0.000000 )
 ( -0.176369  0.000000 -0.000597  0.000000  0.000000  0.000000 )
 ( -0.176369  0.000000 -0.000597  0.000000  0.000000  0.000000 )
 ( -0.176369  0.000000 -0.000597  0.000000  0.000000  0.000000 )
 (  0.644609  0.000000  0.002182  0.000000  0.000000  0.000000 )
 (  0.644609  0.000000  0.002182  0.000000  0.000000  0.000000 )
 ( -0.149203  0.000000 -0.000505  0.000000  0.000000  0.000000 )
 ( -0.149203  0.000000 -0.000505  0.000000  0.000000  0.000000 )
     omega(11) =       7.659691 [THz] =     255.501486 [cm-1]
 ( -0.000071  0.000000 -0.500000  0.000000  0.000000  0.000000 )
 ( -0.000071  0.000000 -0.500000  0.000000  0.000000  0.000000 )
 (  0.000071  0.000000  0.500000  0.000000  0.000000  0.000000 )
 (  0.000071  0.000000  0.500000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega(12) =       7.659691 [THz] =     255.501486 [cm-1]
 ( -0.500000  0.000000  0.000071  0.000000  0.000000  0.000000 )
 ( -0.500000  0.000000  0.000071  0.000000  0.000000  0.000000 )
 (  0.500000  0.000000 -0.000071  0.000000  0.000000  0.000000 )
 (  0.500000  0.000000 -0.000071  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega(13) =       7.811757 [THz] =     260.573900 [cm-1]
 ( -0.000071  0.000000  0.445932  0.000000  0.000000  0.000000 )
 (  0.000071  0.000000 -0.445932  0.000000  0.000000  0.000000 )
 (  0.000071  0.000000 -0.445932  0.000000  0.000000  0.000000 )
 ( -0.000071  0.000000  0.445932  0.000000  0.000000  0.000000 )
 ( -0.000051  0.000000  0.319826  0.000000  0.000000  0.000000 )
 (  0.000051  0.000000 -0.319826  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )

Best
linda



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