Hello, I am trying to calculate the vibrational frequencies of serveral gas adsorbates on a solid surface. For one such calculation, I have used the following parameters in the INCAR file:
NSW = 0
ISIF = 2
IBRION = 5
NFREE = 2
ISYM = 0
POTIM = 0.01
I have also set all the atomic displacements in the POSCAR file to F except for, for example, the z-displacements of the two atoms I am trying to calculate, which I have set to T.
In the OUTCAR file, it looks as if IBRION is getting set back to -1, and I am not getting any Hessian or vibrational information. Could you please instruct me as to what I am doing wrong. If you need more information, please let me know. I can be reached at rgetman@nd.edu.
Thank you very much for your time,
Rachel Getman, University of Notre Dame
how do I calculate the Hessian in vasp.4.6.26?
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rgetman
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how do I calculate the Hessian in vasp.4.6.26?
Last edited by rgetman on Thu Feb 23, 2006 12:37 pm, edited 1 time in total.
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how do I calculate the Hessian in vasp.4.6.26?
everything is OK but the NSW tag:
if NSW=0, IBRIONis set back to -1 automatically
===> please set NSW=1
if NSW=0, IBRIONis set back to -1 automatically
===> please set NSW=1
Last edited by admin on Fri Feb 24, 2006 1:03 pm, edited 1 time in total.