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** Re: Unable to get rid of ONE imaginary frequency... **
Pavlo Solntsev

pavlo.solntsev@gmail.com

Perturb the geometry along the imaginary mode and repeat the geometry optimization. Use $force NVIB=2 $end -Pavlo.

On Tue Dec 9 '14 2:45pm, Siddheshwar Chopra wrote

-------------------------------------------------

>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,

>

Tue Dec 9 '14 6:37pm

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