Hi I am a new wien 2k user i am trying to find the cohesive nergy of Zr metal (hcp) structure . For this i am trying to calculate the total energy of Zr crystal(assuming its a primitive cell) at large cell parameter but as i am going beyond 10 A scf cycle doesn't work. there is an error in lapw0.
-- Mayank kumar gupta Contact No- 9220630179,09869834437