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
