[Pw_forum] about supercell+defect relaxation

patriot pershing science35 at gmail.com
Sun Feb 28 14:00:03 CET 2010


dear please:
i have perfectly creating a supercell with N atoms and ntype=1 ( all
atoms are identical) and i have do SCF calculations and others
calculation and processing for a perfect supercell, then i would study
the same supercell but with the addition of one impurities and i
don't know what is the better method to relax the system under
consideration ( VC or ionic Relax method ), in my opinion i think that
the use of VC is more convenable but i would confirm
best regards



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