[Pw_forum] phonon calculation for molecules
lorenzo.paulatto at impmc.upmc.fr
Thu Sep 17 20:57:08 CEST 2015
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
> prefix = 'phn'
> 0.0 0.0 0.0
> input file for lambda.x
> 50 0.0012 1
> 0.0000000 0.0000000 0.0000000 1.00
> Naiwrit Karmodak
> Research Scholar,
> C/o Prof E. D. Jemmis.
> Inorganic and Physical Chemistry,
> Indian Institute of Science, Bangalore-560012
> Pw_forum mailing list
> Pw_forum at pwscf.org
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