Rohit Pathak

2 Questions 4 Answers 0 Followers

Questions related from Rohit Pathak

How can I calculate formation energy using VASP-Ab-initio?

How can I calculate formation energy of a system (unit cell of bulk/supercell thin film) by using ab-initio DFT method (VASP in particular)? As per of my understanding suppose I want to calculate...

05 April 2016 510 4 View

@VASP Magnetic moment changing (decreasing) drastically with ISMEAR=0 as comparison to ISMEAR=-5 ?

Hi, In my static self consistent calculation I am using ISMEAR=-5 & its giving DENTET error (see attached image file) but its giving final result too. To get rid of this error, as suggested...

06 February 2016 5,544 5 View