ABINIT Discussion Forums

Hi! This is part of my input file where I use VCA. #DATASET 1 prtden1 1 toldfe1 1.0d-10 kptopt1 1 nshiftk1 1 shiftk1 0.0 0.0 0.0 ngkpt1 7 7 7 iscf1 7 #DATASET 2 iscf2 -2 getden2 1 kptopt2 -2 ndivk2 2*120 #! #prtvol 2 kptbounds2 0.3333 0.3333 0.5000 0.0000 0.0000 0.5000 0.5000 0.0000 0.5000 enunit2 1...

Hi to all. I study a system that has two phases: ordered and disordered (at the same stoichiometry and unit cell). I have found that the atomic ordering is energetically preferable with the ordering energy of 22 eV. I am not comfortable with such a huge value, since an investigation of disordering w...