Energy in NSCF calculations
Posted: Wed Jun 06, 2018 4:13 pm
Dear abinit users,
I am planning to calculate the decomposed energies (E_Kin, E_XC,.. etc) from a manually generated charge density, in other words, using NSCF calculation.
However, it seems like if I run an NSCF calculation, the code does not print the energy.
Should I change the code to make an energy output? If so, where should I modify the code?
Or could there be a better way of doing it?
Any comments would be most appreciated.
Thank you very much!
I am planning to calculate the decomposed energies (E_Kin, E_XC,.. etc) from a manually generated charge density, in other words, using NSCF calculation.
However, it seems like if I run an NSCF calculation, the code does not print the energy.
Should I change the code to make an energy output? If so, where should I modify the code?
Or could there be a better way of doing it?
Any comments would be most appreciated.
Thank you very much!