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Date: Fri, 21 Apr 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: charge localisation

Link	Post Time	Author	Message Excerpt
131	20 Apr 2006, 10:04 AM CEST	rajesh	hi users... can i specify charge on an atom (or a group of atoms), instead of giving the overall charge on the system. if i would like to have Mn+2 to interact with a neutral molecule.. i would like to specify charge on the metal atom.. so that i can start my calculation realistically... rajesh
132	20 Apr 2006, 02:04 PM CEST	Olivier Visser	You can prepare a +2 charged Mn fragment, and use that as a fragment in your molecule. ADF starts the molecular calculation by default using the sum of fragment densities. For the final result it should make no difference of course, since the charge distribution will follow from the SCF solution which should not depend upon the starting density. It might have some influence on your SCF convergence. If you do this, remember that ADF calculates bonding energies with respect to the fragments. Olivier

Topic: Metallic Alloys

Link	Post Time	Author	Message Excerpt
130	20 Apr 2006, 01:04 AM CEST	sherif	Dear Alexei Thank you for your relief answer. Here is please as an example iron bcc Fe with lattice constant a= 5.4169 atom position at (0,0,0) and space group Im3m (nr.229). How can this information put to create Fe.adf file need it for analysis . Shall I just create this as molecule as done in the Tutorial 1 of ADF-GUI overview?. I tried the program band as well but I got no success. Thanks for your effort and help Best regards Sherif

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Received on 2006-04-21 07:00:01