Re: [Wien] some queries from 2Doptimization

When doing a c/a variation, it is usually nonsense without additional optimization of the internal positions (force minimization) (except for the few cases like an hcp crystal, where there are no forces). So repeat the whole !!! procedure, but switch on "-min" in the running scripts for every

Re: [Wien] help :relaxation structure

Several points: 1) The *WARNING* is exactly that. You need to look at :FCHECK. Because your structure does not have inversion symmetry the origin if not fixed. The sum of the forces (:FCHECK) should be small; the current threshold for the warning is too small in my opionion. If they are 1E-3 or le

[Wien] some queries from 2Doptimization

Dear Wien2k Users, I finished lattice parameter optimization with 2Doptimize (set2D) script for AFM case. I gave me a nice parabola fit for MB Eqn. At the end of ana2D_lapw I see below parameters # Vol-opt= 6477.2543 , coa-opt= 2.4690 a0= 13.7918 , c0= 3