Pavlo Solntsev
pavlo.solntsev@gmail.com
-Pavlo.
On Wed Dec 10 '14 7:17am, Siddheshwar Chopra wrote
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>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
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>>>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,
>>>