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  • #317

Closed
Open
Opened Oct 02, 2019 by quratuou@quratuou

Error with Virtual crystal approximation

For virtual crystal approximation, I am trying to calculate Fe30Co70 alloy. so i use tag <special vca_charge="0.3”/> under atom species along with valenceElectrons=“16.30000000” and vca.in file but i am getting an error “Starting density not charge neutral”.

inp_vca.xml

out_vca.xml

vca.in

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Reference: fleur/fleur#317