[Wien] H-F forces and total forces

Dear All, I am new to wien2k. I was trying to relax a rhombohedral compound CuCN. While relaxation i was motoring the forces using grep command :FHF and :FOR. I found that the total forces and Hellman forces are very different total forces ~-3.78 mRy/au however HF forces is ~378. mRy/au. Pleas

[Wien] scf cycle for large cell parameter.

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.

[Wien] cohesive energy calculation

Hi I am new user . I am trying to find the energy of Zr(hcp) metal when lattice parameter are too long more than 10A but for such big lattice constant scf cycle is not running and showed an error message in lapw0. Is it installation problem while it is running for real lattice parameter. -- may

[Wien] cohesive energy of Zirconium

Dear Sir i didn't get the method how to calculate the atomic density with LAPW please give me some detail I am very new in this field. I tried it from last month. thanks -- Mayank kumar gupta