[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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