Shruthi Nair

3 Questions 6 Answers 0 Followers

Questions related from Shruthi Nair

How to obtain converged energy during optimization with vasp?

I am working on DFT calculations on halide perovskites using VASP. My system consists of 56 atoms and is reported to possess monoclinic symmetry. I am performing k mesh optimization for this...

16 August 2019 7,634 4 View

Can total energy Vs k-mesh increase to higher values in DFT-VASP?

I am performing DFT calculations on halide perovskites using VASP code. I began my calculations on CsPbI3 where I took 6.2 Angstrom as lattice parameter and built the cubic structure in VESTA....

17 September 2018 9,439 6 View

Can anyone suggest solvents for Thallium iodide?

There is limited information provided in internet regarding this. Thallium iodide is water insoluble and slightly soluble in acetone. But I am looking for solvents in which TlI will be completely...

03 May 2017 9,001 3 View