[Pw_forum] problem with phonon calculation
Arun Kumar Manna
arunmanna at jncasr.ac.in
Wed Nov 19 05:14:30 CET 2008
Dear All,
I am getting error during calculation of phonon at gamma point.
Error message is following:
Calling punch_plot_e
Writing on file drho
Computing Pc [DH,Drho] |psi>
Derivative coefficient: 0.001000 Threshold: 1.00E-12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cdiaghg : error # 176
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
After successful scf run, for phonon calculation, the following input I
have used.
phonons of Grap at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='grap',
trans=.true.,
lraman=.true.,
amass(1)=12.00,
outdir='/sfs3/usr/local/48atom_grap',
fildyn='grap.dynG',
/
0.0 0.0 0.0
But the above input for phonon calculation is ok for small system(I have
checked with 10 atoms per unit cell).
For my case, the system contains 48 atom per unit cell
Could anyone please help me how will I handled such big system?.
Thanks in advanced,
Arun
--
PhD Student
JNCASR, Bangalore-560064
India
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