[Pw_forum] Band gap value through charged supercell calculation

[Mostafa Youssef]

Dear Evan and Layla,
E(N+x)  where x is a real number can be calculated using tot_charge:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6396048


The ionization potential is not well-defined in bulk as Layla described but the difference I-A is well-defined for bulk.

I-A= E(N+1)+E(N)-2E(N)


Regards,
Mostafa
MIT
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