[Pw_forum] phonon calculation for molecules

[Naiwrit Karmodak]

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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