[Pw_forum] molecule raman tensor calculation meet error
jinxi
landaulev at 163.com
Wed Oct 5 17:27:32 CEST 2011
Dear all:
I try to calculate the raman tensors of pyridine molecule:
phonons of py at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='py',
epsil=.true.,
trans=.true.,
lraman=.true.,
elop=.true.,
amass(1)=12.01,
amass(2)=14.007,
amass(3)=1.0079,
outdir='./stor',
fildyn='py.dynG',
fildrho='py.drho',
/
0.0 0.0 0.0
Then the output file gives the error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from io_pattern : error # 1
wrong iflag
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Is there anything wrong with my input?
Many thanks!
best wishes
jinxi
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