[Pw_forum] phonon lifetimes

[Giuseppe Romano]

Dear users,

I'm computing the anharmonic scattering time for bulk Silicon. While pw and
ph work as expected, d3 crashes. It seems there is some missing
parameter. Is "fild0rho" necessary? Below are the scripts.

Any help is greatly appreciated.

Thanks,

Giuseppe

*si.pw.in:*

 &system
    ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,
    ecutwfc =16.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Si  28.0855 Si.vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00

*si.ph.in:*

phonons of Si
 &inputph
  tr2_ph=1.0d-14,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)=28.0855,
  amass(2)=28.0855,
  prefix='PH',
  outdir='tmp/',
  fildyn='si.dyn',
  fildrho = 'si.drho',
 /

*si.d3.in:*

anharm at the X-point
&inputph
   prefix = 'PH',
   fildrho = 'si.din',
   amass(1) = 28.0855,
   amass(2) = 28.0855,
   outdir = 'tmp/',
   fildyn = 'si.anh',
 /
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