[Pw_forum] phonon calculation for functionalized carbon nanotubes

gangotri dey holyriver6 at gmail.com
Sat May 21 22:13:10 CEST 2016


I would like to extract the IR and Raman spectra of functionalized carbon
I have successfully computed the optimized geometry using degauss and
smearing. After that I have taken the optimized geometry to compute the one
scf of the structure without the smearing or the degauss. My problem is as

1> For structure "1" the scf calculation was not complete as the
convergence (which was lowered) value was not achieved. The degauss and
smearing was removed as I read in the forum from a previous post that in
order to calculate the frequencies using phonon calculations it will not be
possible to do with these parameters included.

2> In another structure "2"  convergence was achieved but the phonon
calculations did not take start without giving in error comment.

I do not understand the problem.

*Thank you*

*Gangotri Dey*
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