Hi all,
I am getting an error while computing the phonon dispersion of a 2D material
layer similar to trilayer graphene.
I am using the example no 14 of Phonon as the guide.
As per the procedure first, I perform an SCF calculation with the k-point grid
of 15 X 15 X 1, followed by a ph.x calculation vi the following input file:
&INPUTPH
prefix='c_qw',
outdir='./TEMP/',
ldisp=.true.
fildyn='c_qw.dyn',
nq1=5, nq2=5, nq3=1,
tr2_ph=1.0D-10,
/
The calculation of interatomic forces is done via q2r.x, using this input
&INPUT
fildyn='c_qw.dyn',
zasr='simple',
flfrc='C_qw_IFC.fc',
/
Till here there are no problems, but when I run matdyn code using the below
input
&INPUT
asr='simple',
flfrc='C_qw_IFC.fc',
flfrq='C_qw.freq',
q_in_band_form=.true.,
/
4
0.0000 0.0000 0.0000 30
0.5000 0.0000 0.0000 30
0.3333 0.3333 0.0000 30
0.0000 0.0000 0.0000 30
I get the following error in the matdyn output:
Message from routine matdyn:
Z* not found in file C_qw_IFC.fc, TO-LO splitting at q=0 will be absent!
A direction for q was not specified:TO-LO splitting will be absent
Message from routine matdyn:
Z* not found in file C_qw_IFC.fc, TO-LO splitting at q=0 will be absent!
A direction for q was not specified:TO-LO splitting will be absent
It is also to be noted that the *.gp file created does not have the correct
format for plotting the phonon frequencies and plotband.x give an error:
Error reading k-point # 1
Any solution to this problem.
Regards,
Ghadiyali Mohammed Kader
Research Scholar
Department of Physics
University of Mumbai
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