[QE-users] Raman/IR Spectra of MgO

[Connor Wilson]

Hi all,

I would like to simulate the Raman/IR spectra of MgO. I have followed example15 (Raman/IR spectra of CO2/ZnO) included with the PHonon code in version 7.0 of Quantum ESPRESSO. The IR spectrum prints out just fine, but the Raman spectrum seems to be missing. Could anyone point out where I'm going wrong? My input files are as follows:


! scf calc
&CONTROL
  calculation = 'scf',
  prefix = 'MgO',
  outdir = '/home/cw279/projects/def-crandles/cw279/MgO',
  pseudo_dir = '/home/cw279/pseudo',
/

&SYSTEM
  ibrav = 2,
  celldm(1) = 3.00978870,
  nat = 2,
  ntyp = 2,
  ecutwfc = 60.0,
/

&ELECTRONS
/

ATOMIC_SPECIES
  Mg  24.305   Mg.pz-hgh.UPF
  O   15.999   O.pz-hgh.UPF

K_POINTS {automatic}
  4 4 4  1 1 1

ATOMIC_POSITIONS {crystal}
  Mg  0.000000  0.000000  0.000000
  O   0.500000  0.500000  0.500000



! phonon calc
&INPUTPH
  tr2_ph = 1.0d-18,
  prefix = 'MgO',
  amass(1) = 24.305,
  amass(2) = 15.999,
  outdir = '/home/cw279/projects/def-crandles/cw279/MgO',
  epsil = .true.,
  trans = .true.,
  asr = .true.,
  lraman = .true.,
  fildyn = 'MgO.dyn',
/
0.0 0.0 0.0



! dynmat calc
&INPUT
  fildyn = 'MgO.dyn',
  asr = 'zero-dim',
/



Thank you very much for your help,


Connor Wilson
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