Rohit Pathak

6 Questions 15 Answers 0 Followers

Questions related from Rohit Pathak

@SPRKKR Need tips to resolve convergence issues in SPRKKR self-consistent run?

Dear expert users of the SPRKKR package, Can someone give me guidelines to resolve convergence issues in the SCF run? For pure compound, the SCF cycle gets converged quickly (within 50 electronic...

05 May 2022 3,934 5 View

@VASP-Does switching on LNONCOLLINEAR(=.TRUE.) includes Dzyaloshinskii-Moriya Interaction (DMI) in total Hamiltonian or not?

Dear experts and VASP users, Can anyone tell me whether anti-symmetric exchange interaction (DMI) is included in VASP when we do non-collinear DFT calculation or not? Thanks! Rohit

18 April 2018 6,101 4 View

How can we calculate Oxidation state of Transition Metal Rich Borides?

Hi, Can anybody tell me how can I get oxidation state of Ti, Co and B in Ti3Co5B2? Is it possible to get using ab-initio DFT code (VASP in particular)? thanks Sincerely Rohit Pathak

19 May 2016 3,870 6 View

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 513 4 View

@VASP How to get number of valence electron for a system?

Hi,I have a question related to number of valence electron used in ab-initio codes. People predict magnetic properties on the basis of total number of valence electrons present in the system. My...

03 April 2016 6,169 18 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 5,555 5 View