Hello Paulatto,
Thank you for your reply! Maybe I misunderstand the phonon calculations of
isolated molecule.
However, in the periodic system, the CO absorbed slab, I can hardly understand
"representation 0" in ph.x output file.
I copied only a part of output file:
...
End of self-consistent calculation
Convergence has been achieved
Not diagonalizing because representation 0 is not done
...
Phonon calculation terminated normally, but there's no frequency information at
the end of each q-points iteration.
My input file is:
&INPUTPH
outdir = './CO/'
prefix = 'scf'
tr2_ph = 1.0d-18
ldisp = .TRUE.
nq1 = 2
nq2 = 2
nq3 = 2
amass(1) = 1.00794
amass(2) = 151.964
amass(3) = 15.9994
amass(4) = 47.867
amass(5) = 12.0107
start_irr = 235
last_irr = 240
/
Thanks.
Yike Huang
PhD candidate
Dalian Institute of chemistry and physics, CAS, China.
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