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Re^5: imaginary frequency along H-bond, how to get rid of it?

olgerdovich
olgerdovich@yandex.ru


Thank you for your kind attention and assistance, problem solved (post updated).

On Sat Jul 11 '15 9:39pm, Alex Granovsky wrote
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>I agree with Pedro. You may try to check your system using larger DFT grid, e.g.

>

 $dft lmax=47 nrad=127 $end

>
>
>Kind regards,
>Alex Granovsky
>

>On Sat Jul 11 '15 8:39pm, Pedro Silva wrote
>-------------------------------------------
>>Such small imaginary frequencies are common in DFT. Often they are simply numerical artifacts arising from the discontinuous nature of the integration grids. I would not worry about them.

>>Pedro S


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