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how to access to the vibrational frequency in the OUTCAR file!!

Posted: Sun Nov 19, 2006 3:22 pm
by ouarda
thanks for response,
I have gote this at the end of the OUTCAR file :


1 f = 49.465139 THz 310.798637 2PiTHz 1649.979438 cm-1 204.571439 meV
X Y Z dx dy dz
0.000000 0.000000 0.000000 0 0 -0.176613
0.000000 0.000000 1.220000 0 0 0.176941

2 f/i= 0.045870 THz 0.288211 2PiTHz 1.530068 cm-1 0.189704 meV
X Y Z dx dy dz
0.000000 0.000000 0.000000 0 0 -0.176941
0.000000 0.000000 1.220000 0 0 -0.176613
-------------------------
my question is where is the frequency ( for oxygen the experimental value is 1580 (1/cm))

how to access to the vibrational frequency in the OUTCAR file!!

Posted: Mon Nov 20, 2006 3:09 pm
by konglt
1 f = 49.465139 THz 310.798637 2PiTHz 1649.979438 cm 204.571439 meV
The above line gives the frequency with different unit; for your concern, it should be 1649.979438 cm-1

how to access to the vibrational frequency in the OUTCAR file!!

Posted: Wed Nov 22, 2006 10:26 am
by ouarda
thanks konglt for your clarification