Dear Prof. Blaha
Thanks a lot for your kind reply.
I thought it may be just counting of the raws of the occupied bands in the
occupancy column .
In fact, I have never used hf functional before and I wanted to test it's
effect on the energy gap calculations.
Anyway, I deeply thank you for
I would like to carry out hf calculations. This implies to construct the
inhf file. for that, I need to know the number of occupied (partially
occupied ) bands.
As I read in different sources including UG of wien2k the number of
occupied bands can be extracted from the occupancy column
In your case it would be 184. As mentioned recently, the UG number is the
absolute minimum -- you should use more (please search the list).
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
Dear wien2k team and users
I would like to carry out hf calculations. This implies to construct the
inhf file. for that, I need to know the number of occupied (partially
occupied ) bands.
As I read in different sources including UG of wien2k the number of
occupied bands can be extracted
4 matches
Mail list logo
