[DFTB-Plus-User] Fixed Charge Question

[Benjamin Hourahine]

Hello Mandelle,

want the charges fixed during the whole run, or just to set them initially
and they then change during the self consistent cycle?

Regards

Ben
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Mandelle Danser [mdanser at nd.edu]
Sent: 18 March 2010 15:17
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] Fixed Charge Question

I have been having trouble having charges behave properly and am trying to investigate ionic substances.  Is there any way to specify initial charges and not have them change during an optimization.  I know you can set the flag ReadInitialCharges, but if the charges in my charges.bin file are not the correct ones I wish to use, is there a way to write my own charges in?  Thank you.