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?
problem with relaxation
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Hanna
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problem with relaxation
Last edited by Hanna on Fri May 26, 2006 1:36 pm, edited 1 time in total.
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tjf
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problem with relaxation
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
Last edited by tjf on Fri May 26, 2006 6:47 pm, edited 1 time in total.
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admin
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problem with relaxation
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
Last edited by admin on Thu Jun 01, 2006 2:16 pm, edited 1 time in total.