Does anyone have any experience simulating Raman spectra in Quantum ESPRESSO? Following the example 15 that comes with QE, I have attempted to simulate the Raman spectrum of MgO. I know the lraman flag must be set to .true., and I have used norm-conserving pseudopotentials. My code runs without error, and prints the IR activities, but the Raman activities are missing.
Does anyone know how to make QE print the Raman activities?
Edit: I should also mention that I'm running version 7.0 of Quantum ESPRESSO.
Edit 2: Following the example 15, I'm able to simulate the Raman intensities of bulk Si. Does anyone know why QE will print the intensities for bulk Si but not MgO? Do I need to treat the case of MgO differently? I'm attaching my input files below. Any help would be greatly appreciated.
pw.x calculation:
&CONTROL
calculation = 'scf',
prefix = 'MgO',
outdir = '/home/cw279/',
pseudo_dir = '/usr/share/espresso/pseudo',
/
&SYSTEM
ibrav = 2,
celldm(1) = 8.043589,
nat = 2,
ntyp = 2,
ecutwfc = 80.0,
occupations = 'fixed',
/
&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
ph.x calculation:
&INPUTPH
tr2_ph = 1.0d-18,
prefix = 'MgO',
amass(1) = 24.305,
amass(2) = 15.999,
outdir = '/home/cw279/',
epsil = .true.,
trans = .true.,
lraman = .true.,
fildyn = 'MgO.dyn',
/
0.0 0.0 0.0
dynmat.x calculation:
&INPUT
fildyn = 'MgO.dyn',
asr = 'crystal',
/