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Re^2: Unable to get rid of ONE imaginary frequency...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Pavlo,
Exactly I wish to know how to perturb. I mean how to locate the atom responsible for this frequency (from the output file)? I have been already using NVIB=2.


Kind Regards,

On Tue Dec 9 '14 6:37pm, Pavlo Solntsev wrote
---------------------------------------------
>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,
>>


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