Ravi kumar Mandala

6 Questions 5 Answers 0 Followers

Questions related from Ravi kumar Mandala

How we will confirm if we have present alpha and beta kinds of Occupied and unoccupied orbitals in your systems?

i have alpha kinds have Homo and lumo and beta kinds have homo and lumo in the same systems

27 March 2015 4,827 1 View

How do I decide the work function value? For example I got fermivalue = -2.6 (from) DOSCAR) vacuum potentina = 3.0.

i am confused can anyone help me plzzzz............. we will add or abstract each other? fermi =-2.6 vacuum potential = 3.0 fermi = 2.6 vacuum potentials = 3.0 from these values which is Valence...

26 March 2015 2,080 2 View

How can I make a plane of 0001 surface? What is the notation and how can I understand it?

in addition to 10-10 ,-1-120 plane how to understand and how wil make plane by using VESTA programmer...please any can help me

16 February 2015 4,769 3 View

Where we will find a difference in charged molecule (using Nelect tag) and simple molecules after Optimization of both ?

I did one molecule using Nelect tag for Charged system in vasp GGA/PBE calculations. How will I find the difference, I mean is it CHGCAR file or any other way. Please can someone give me...

07 February 2015 4,599 1 View

Are the spin polarized calculations the single point (NSW=0) or multi step calculations (NSW is not equal to ZERO)?

I am using hybrid functional (HSE06) calculations for calculating spinDOS.

03 February 2015 324 2 View

How can I optimize the geometry of a molecule with charges using VASP?

For example Pd+2 ,Au +3 systems in bulk . Could you please any one can help to solve the this problem ..

22 December 2014 3,012 3 View