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Re: Unable to get rid of ONE imaginary frequency...

Pavlo Solntsev

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


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,

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