supermarche

Hi Fei, this issue has already been discussed in the forum: https://sourceforge.net/p/elk/discussion/897820/thread/ae2fd149/...

Hi Julian, total energy is variational! However, you are looking at energies computed...

Dear Elio have a look into http://scitation.aip.org/content/aip/journal/jcp/71/4/10.1063/1.438523...

Dear Otto, this looks like the pecularity one runs into trying to calculate compounds...

Dear Stefano, NiO might be a metal in HF, and thus is not representable with a single...

Dear Thomas, a few things I recognized are not optimal in your setup: you chose autokpt=.true....

Dear Abhinav, this is, as you already discovered, an open source project. Nobody...

Dear Abhinav, it is possible to calculate La_(0.7)Ba_(0.3)xx in three ways: (a) supercell...