[Pw_forum] phonon calculation for molecules

[Lorenzo Paulatto]

It means that the molecule is not stable (in DFT) or that its structure is
not properly relaxed.

Is it an isolated molecule or a molecular crystal? Are you sure it makes
sense to compute its elph?

Lorenzo Paulatto - Paris
On 17 Sep 2015 20:25, "Naiwrit Karmodak" <knaiwrit at gmail.com> wrote:

> I calculated phonon for a molecule, but obtained negative frequencies at
> gamma point. What does this signify. I am providing the input file for ph.x
> and lambda .x There is some problem for the input file for lambda.x since
> it is not runing. Please provide a solution.
>
> Electron-phonon coefficients
>  &inputph
>   tr2_ph=1.0d-10,
>   prefix = 'phn'
>   fildvscf='phndv',
>   amass(1)=10.81,
>   outdir='./',
>   fildyn='phn.dyn',
>   electron_phonon='interpolated'
>    el_ph_sigma=0.005,
>   el_ph_nsigma=10,
>   trans=.true.
>  /
> 0.0 0.0 0.0
>
> input file for lambda.x
>
> 50  0.0012  1
>  1
>     0.0000000  0.0000000  0.0000000   1.00
> lambda_1
> 0.10
>
>
>
> --
>
> Naiwrit Karmodak
> Research Scholar,
> C/o Prof E. D. Jemmis.
> Inorganic and Physical Chemistry,
> Indian Institute of Science, Bangalore-560012
>
>
>
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