[Pw_forum] raman conversion of tensor to intensity(spectra)

kazempoor at ph.iut.ac.ir kazempoor at ph.iut.ac.ir
Mon Mar 8 14:03:07 CET 2010


Dear all
In example 15 ,How can I see the  raman intensity instead of their raman tensor?
I used this example with modified input file and run fist pw.x and then phcg.x and at last dynmat.x to see the raman spectra(intensity), but the code stop in the midway and I think the error is in the input file . my input file is listed in the following:
scf.in:

&control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='alas',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    nosym = .false.,
    ibrav=  2, celldm(1) =10.575, nat=  2, ntyp= 2,
    ecutwfc = 10.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Al  26.98  Al.vbc.UPF
 As  74.92  As.gon.UPF
ATOMIC_POSITIONS
 Al 0.00 0.00 0.00
 As 0.25 0.25 0.25
K_POINTS {automatic}
 2 2 2  0 0 0

phcg.in :
phonons of AlAs at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='alas',
  epsil=.true.,
  trans=.true.,
  lraman=.true.,
  amass(1)=69.72,
  amass(2)=26.98,
  outdir='$TMP_DIR/',
  fildyn='alas.dynG',
 /
0.0 0.0 0.0
  and dynmat.in:

 &input fildyn='alas.dynG',    /


I would appreciate if anyone tell me about the mistake that I have done in inut file.
thanks a lot

Ali Kazempour
Physics Department, Isfahn University of Technology



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