[DFTB-Plus-User] Dispersion correction in DFTB+NEGF
anz118466 at cse.iitd.ac.in
anz118466 at cse.iitd.ac.in
Sun Jun 8 15:25:05 CEST 2014
Dear all,
I had a small query regarding the DFTB+NEGF package. Is dispersion
correction supported for the same? The DFTB+NEGF manual mentions about the
use of SlaterKirkwood model. Can I include this in my transport
calculations for considering van der waals forces?
Also, when I incorporated the dispersion block in my dftb+negf simulation,
I encountered the following error:
ALLOCATION ERROR
Is this due to some memory shortage?
Thanks & Regards,
Anusha Iyer
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