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Dear all,

I calculate the properties of ternary compounds with magnetic impurities and I've got problems with the relaxation - when I relax the structure without defects, all seems to be OK, but when I put just one magnetic atom in the cell, I can't reach electronic self-consistence even when number of iterations is increased. Have you ideas how to solve this problem?

Have a look at page 22 of the electronic relaxation session from the VASP workshop: http://cms.mpi.univie.ac.at/vasp-worksh ... ectron.pdf

one additional problem may also be the magnetic mixing. Therefore, if the calculations still fail to converge after following the hints given in the workshop tutorial, decrease these mixing parameters ( AMIX_MAG, BMIX_MAG ) as well