Sambit Pratap

2 Questions 2 Answers 0 Followers

Questions related from Sambit Pratap

In VASP, should plotting bandstructure from EIGENVAL file directly be different from plotting using post-process analyzing tools (like vaspkit)?

I have plotted graphene band structure once directly from EIGENVAL file, using a python script, and then using vaspkit to generate BAND.dat file. I found that the characteristic dirac point occurs...

17 May 2025 408 2 View

How does k-point shift affect PWscf and fermi energy calculation in QuantumEspresso?

Suppose I am calculating fermi energy and magnetization in bcc iron, will anything change if I put the shift values as 1, rather than 0? When is the shift values really necessary and significant...

27 April 2025 5,900 2 View