Dear Anuja,
I don't have experience with this system and don't know how big the total
energy is. however, your convergence threshold for electrons (1.d-6) looks
a bit loose. that might result in not so accurate forces and, as a result,
ionic/cell steps are taken in the wrong direction. Try to
Dear users,
I am trying to relax the bulk structure of alpha-Fe2O3 in the rhombohedral
crystal structure. The ground state is +--+. However, the crystal lattice
doesn't relax and the total energy values keep fluctuating rather than
showing any convergence. The following is the input file
