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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