how do I calculate the Hessian in vasp.4.6.26?
Posted: Thu Feb 23, 2006 12:37 pm
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
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