[Pw_forum] phonon calculation at gamma point

[Anjali Singh]

Still my problem is not solved.I am doing phonon calculation at gamma point
for system of 96 atom for boron nitride.
my input file is

at gamma point
&inputph
  tr2_ph=1.0d-10,
  alpha_mix(1)=0.1,
  nmix_ph=2,
  prefix='BNR96',
  epsil=.false.,
  amass(1)=10.81,
  amass(2)=14.0,
  outdir='./tmp',
  fildyn='bn.dynG',
 /
0.0 0.0 0.0

and the error which I am getting in output file is

Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) = NaN            NaN

      iter #   1 total cpu time : 12036.5 secs   av.it.:   3.6
      thresh= 0.100E-01 alpha_mix =  0.100 |ddv_scf|^2 =  NaN

it would be good if somebody can help me.

-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107
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