Deep Choudhuri

3 Questions 11 Answers 0 Followers

Questions related from Deep Choudhuri

What is the correct energy in a VASP calculation?

An entry in the OUTCAR file shows: energy without entropy = -3.08095641 energy(sigma->0) = -3.08142087 Which one of the two values should I consider and what will be the rationale for choosing...

08 August 2014 954 6 View

Can anybody suggest few easy-to-use free softwares that can (1)build supercells and (2) generate POSCAR files

I require them for DFT calculations

07 July 2014 4,470 1 View

How are interfaces created for VASP-DFT calculations ?

I am trying to calculate the interfacial energy between two crystalline phases. Any guidance in this matter will be very helpful.

07 July 2014 8,890 3 View