Ashis Kundu

2 Questions 5 Answers 0 Followers

Questions related from Ashis Kundu

How can I calculate electronic free energy of alloy?

The equation of electronic free energy Fele(T) = E(T)-TS, Where E(T) is the total energy where the electronic states are weighted with Fermi-Dirac distribution at temperature T. From DFT, we can...

09 September 2015 210 3 View

Why does the total magnetic moment differ between OSZICAR and OUTCAR file in VASP?

I am trying to calculate the total magnetic moment of Co2FeSi system with different value of U. The total magnetic moment is constant in OSZICAR file for different value of U but in OUTCAR file...

12 December 2014 5,780 12 View