[Pw_forum] magnetic system

[Vivek Ranjan]

Dear users,

I am doing a calucation for a magnetic semiconductor. I would like to calculate Born effective charges for this system. However, the LSDA calculation does not seem feasible without smearing function. This precludes calucation of Born effective charges even though the system is a dielectric. The problem as we understand is that once we use smearing function, the system is taken as metallic and Born effective charges are not calculated. Is it possible to perform an LSDA calculation without smearing function ? or calculate Born effective chages even when smearing function is used in LSDA calculation ?

Thank you,
Vivek


 
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