hello,
Recently I Carried out some phonon calculations for pure elements and compounds. I can successfully get the right Cp of pure Nb, but the Cp of pure Cr deviated from the experiment, what is the possible reason? The phonon spectrum of HCP-Zr is Zero,the calculated vibrational energy is zero,I do not know what is wrong? Could you someone tell me the wrong? Thank you very much
I’d need a bit more information to see what the problem is, i.e. a tar file containing your input files.
Any error message or warning? (perhaps "unstable modes detected, aborting"?)
The question was solved, I changed the -fr value for hcp-Zr,but the Cp drived from the calculations was still not right
There could be many reasons:
thermal expansion (did you use more than 1 volume , i.e.e, vol_? directories)?
magnetism (Cr has complex spin states)
anharmonicity