[Pw_forum] Issue with LO-TO splitting

lateef mustapha muslaty2k at yahoo.com
Fri Dec 11 14:55:27 CET 2015


Dear comrade QE users

I intended to calculate the phonon dispersion curve for cBN as a prelude to other materials. I have included the epsil = .true. and trans = .true. in my input to obtain the LO-TO splitting and dielectric tensor. I kept getting the error as shown. Any assistance will be appreciated greatly


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from phq_readin : error #      5010
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Below is my input file 

&INPUTPH
  tr2_ph=1.0d-14,
  recover = .true.,
  amass(1)=10.811,
  amass(2)=14.001,
  prefix='BN',
  espil=.true.,
  trans = .true.,
  ldisp=.true.,
  outdir='/home/musty/esp/BN/PBE(2)/PHONON',
  fildyn='dyn',
  nq1=4, nq2=4, nq3=4
 /

Mustapha L.O , 
Graduate Student, Department of Physics
University of Ibadan.



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