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" <knaiw...@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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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