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Unable to get rid of ONE imaginary frequency...

Siddheshwar Chopra
sidhusai@gmail.com


Dear All,
I went through the forum and tried almost everything to get rid of ONE imaginary frequency, but have failed miserably. Somebody please help me..
I tried tightening the convergence criteria, dft grid size, added (INTTYP=HONDO ICUT=11 ITOL=30) and even re-ran with different geometries many times...
I get the following imag. freq:

FREQUENCY:       598.47 I      0.94        0.48        0.38        0.29  


I wish to know HOW to locate the atom in the sample which is causing this? Will it help me if I change its atomic coordinates a bit and re-run? Any other suggestions would be welcomed.

Kind Regards,


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