[Pw_forum] error in phonon calculation
Mousumi Upadhyay Kahaly
mousumi at jncasr.ac.in
Sat Jun 11 11:13:38 CEST 2005
Dear All,
I am trying to do Gamma point phonon calculation of relaxed
Pb_di_acetate molecule, just after the scf run in a machine with
following specifications:
Sun Fire V60x RHE Linux 2.1
It stops giving the error msg below after running for some time
and typing -
" Atomic displacements:
There are 45 irreducible representations
Representation 1 1 modes - To be done
...............................
Representation 44 1 modes - To be done
Representation 45 1 modes - To be done
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cinterpolate : error # 1
not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
"
May I know what I should do now to get rid of the following
error msg? Here is my input file for the phonon calculation.
Phonons of Pb_di_acetate_rel
&inputph
tr2_ph=4.0d-14,
prefix='Pb_di_acetate_rel',
trans=.true.,
amass(1)=12.01000,
amass(2)=1.00000,
amass(3)=15.99990,
amass(4)=207.1900,
outdir='./tmp/',
fildyn='Pb_di_acetate_rel.dynx',
/
0.0 0.0 0.0
Best regards, mousumi
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