Hello Dear Community,
I was investigating the Zero point energy calculation calculating phonons with QE and extracting vibrational frequencies with dynmat.x. Between academic books and scientific papers, in my understanding what is needed to calculate ZPE are the vibrational frequencies of my system. Then I can calculate ZPE = (h*w)/2 where: h= planck constant w = vibrational frequency of one mode and recursively summing all ZPEs for all modes to get the ZPE of the system. Between other papers work, I also find good agreement. But my question to you much more experienced researcher....is that completely correct? Is something missing? Thank you Francesco University of Strathclyde _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
