Hello! I would like to extract the IR and Raman spectra of functionalized carbon nanotues. 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 follows:
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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