Search found 2 matches

by AMG
Wed Mar 27, 2013 2:04 pm
Forum: Bader
Topic: addgrid
Replies: 4
Views: 22087

Re: addgrid

Yes, I had followed the instructions you have linked to. I am not sure if this a meaningful indicator here, but in each case the total number of (valence) electrons equals 32, as it should. With regard to convergence, I am also a bit surprised by the change when going from 76 to 152 points on each a...
by AMG
Mon Mar 25, 2013 2:15 pm
Forum: Bader
Topic: addgrid
Replies: 4
Views: 22087

addgrid

Hello. I have a question regarding the addgrid command in the vasp incar file. It seems that in some cases the use of addgrid affects the resulting charge values. For example, I have run calculations on MgO, with and without the use of addgrid, while varying the number of grid points. The resulting ...