[Pw_forum] NRAPP not giving phonon frequencies

Bipul Rakshit bipulrr at gmail.com
Tue Dec 1 05:54:19 CET 2009


Dear Pwscf users,
I am doing phonon calculation of LaMnO3 at gamma point, using the nrapp
option. The input file is shown below.

*phonons of LaMnO3-pero
 &inputph
!  recover=.true.,
  tr2_ph=1.0d-12,
  alpha_mix(1)= 0.6,
   prefix='lamno3',
!  epsil=.true.,
!  ldisp=.true.,
!  nq1=2, nq2=2, nq3=2
!  iq1=6, iq2=6, iq3=6
   lnscf= .true.,
  nrapp=3,
  amass(1)= 138.9055,
  amass(2)=54.938049,
   amass(3)=15.9994,
  outdir = './OUT',
  fildyn='LaMnO3.dyn2',
 /
0.000000000   0.000000000  0.000000000
1 2 3*


The calculation is finished with the following lines

  *   End of self-consistent calculation
     Convergence has been achieved
     Stopping because representation    4 is not done*

But in LaMnO3.dyn2 or in the output file, no where it is giving me
frequencies.
So can anybody tell me how to get the frequencies of only first three modes,
rather than calculating all 60 modes?
What I have to modify in my input file?

Thanks
-- 
Bipul Rakshit
Research Fellow,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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