Dear all,
I am trying to generate the geometry for the vibrations that has imaginary frequency. However, I am not sure how to take the phase factor into account. Lets say my geometry is (in crystal coordinates):
A 0.5000000000 0.5000000000 0.2949638818
A 0.5000000000 0.5000000000 0.7050361182
B 0.0000000000 0.0000000000 0.3293089780
B 0.0000000000 0.0000000000 0.6006910220
C 0.0000000000 0.5000000000 0.5000000000
C 0.5000000000 0.0000000000 0.5000000000
D 0.5000000000 0.5000000000 0.5000000000
D 0.0000000000 0.0000000000 0.5000000000
E 0.0000000000 0.0000000000 0.3127175235
E 0.0000000000 0.5000000000 0.5884892470
E 0.0000000000 0.0000000000 0.6472824765
E 0.0000000000 0.5000000000 0.4715107530
E 0.5000000000 0.0000000000 0.4715107530
E 0.5000000000 0.0000000000 0.5884892470
And my vibration is:
( -0.000000 0.000000 -0.009490 -0.000000 -0.000000 -0.000000 )
( 0.000000 -0.000000 -0.009490 0.000000 -0.000000 -0.000000 )
( 0.029172 0.050527 -0.000000 0.000000 -0.084766 0.048940 )
( 0.029172 0.050527 0.000000 -0.000000 0.084766 -0.048940 )
( 0.000000 0.000000 0.037923 -0.021895 -0.000000 -0.000000 )
( -0.000000 -0.033249 -0.000000 0.000000 -0.000000 -0.000000 )
( -0.000000 0.000000 -0.864366 -0.000000 -0.000000 0.000000 )
( 0.096154 0.166544 0.000000 0.000000 -0.000000 -0.000000 )
( -0.023783 -0.041193 0.000000 0.000000 -0.085050 0.049104 )
( -0.000000 -0.000000 0.011669 -0.006737 -0.000000 0.000000 )
( -0.023783 -0.041193 -0.000000 -0.000000 0.085050 -0.049104 )
( 0.000000 0.000000 0.011669 -0.006737 -0.000000 0.000000 )
( -0.000000 0.054971 -0.000000 -0.000000 -0.279728 -0.000000 )
( -0.000000 0.054971 0.000000 0.000000 0.279728 0.000000 )
How do I calculate the perturbed geometry?
Thank you in advance.
- Badges
- Science topic
- Similar topics
- Filing