Barani Kumar

3 Questions 3 Answers 0 Followers

Questions related from Barani Kumar

Need Help Creating a Slab in VESTA – Stuck with Transformation Matrix?

I’m trying to create a surface slab using VESTA, but I’ve been stuck on how to properly use the transformation matrix for the past three months. Most YouTube tutorials demonstrate how to visualize...

01 May 2025 9,953 0 View

Is the total energy per atom a valid representation of chemical potential in DFT calculations?

Hello everyone, I’m new to DFT (Wien2k) and currently trying to calculate surface energies. For that, I need to determine the chemical potential of an element in its bulk form (e.g., Ni or P in my...

29 April 2025 6,017 4 View

Would a perfectly non-magnetic system have a total spin magnetic moment of exactly 0.000 in an SCF calculation?

When I run an SCF calculation with spin polarization in WIEN2k, the output file shows: MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.07145 How should I interpret this value? Does it indicate that the...

24 April 2025 5,186 1 View