On Wed, Dec 9, 2015 at 1:30 PM, Ilya Ryabinkin <[email protected]> wrote:
> In a nutshell: you have been told: "third-order derivatives are not > implemented". not exactly that. What is not implemented is "the third-order functional derivative of the exchange-correlation energy with respect to the charge density", which is an ingredient needed for computation of third-order energy derivatives. It is implemented for LDA only. Of course one can always comment out the check and keep the LDA part only. This will not however solve the problem, because in the scf calculation: > Si 28.08600 Si.tpss-mt.UPF > O 15.99940 O.tpss-mt.UPF TPSS meta-GGA is used, and phonons for meta-GGA are not implemented. Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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