[Pw_forum] Band gap value through charged supercell calculation
myoussef at mit.edu
Thu May 26 22:27:58 CEST 2016
Dear Evan and Layla,
E(N+x) where x is a real number can be calculated using tot_charge:
The ionization potential is not well-defined in bulk as Layla described but the difference I-A is well-defined for bulk.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users