Kusum Kumari

3 Questions 1 Answers 0 Followers

Questions related from Kusum Kumari

Unable to get the f orbital contribution towards the magnetization density in VASP?

Hi, I am dealing with a large system (on vasp 5.4.4) having two lanthanide metals ions into it, however after the optimization and SCF calculations I am unable to see the f orbital column in the...

12 January 2024 2,703 0 View

Use of NUPDOWN tag in VASP?

I have a dimeric Copper system, where the two coppers exist as Cu(II) [d9]. However the system also has two radicals on it, which I am taking care of in my NELECT section of VASP along with...

10 May 2023 952 0 View

Regarding Density of States Plot for a MOF and fullerene system?

I and trying to get the Total density of states(TDOS) of a Fullerene@MOF system and projected density of states(PDOS) corresponding to the fragments i.e., MOF and fullerene in a single plot. I am...

02 April 2023 2,342 1 View