Hossein Asnaashari Eivari

4 Questions 5 Answers 0 Followers

Questions related from Hossein Asnaashari Eivari

None-spin DFT+U calculations with FHI-aims?

Hi Is anyone familiar with FHI-aims? SCF in DFT+U calculations for NiO with the "spin none" setting do not converge. I have tested the suggestions written in the manual but the problem didn't...

21 January 2024 2,462 2 View

How to calculate Poisson ratio of 2D materials from first principle?

Hi The Poisson ratio definition is: the ratio of transverse strain to axial strain.And due to my knowledge if we want to apply a uni-axial ( for example in a direction) strain on the cell of 2D...

16 February 2018 314 3 View

Does anyone know how to set MGMOM for TiO2 in spin-polarized calculation by VASP?

I'm going to calculate spin polarized calculation on TiO2+Au and TiO2+Pt by VASP. I did some searches. Some literatures suggest MGMOM=0 for O atoms. what about Ti and Au (or Pt ) atoms? Do they...

15 January 2018 2,028 5 View

What is the difference between electrode (for example anode) potential and its chemical potential in lithium battery??

1-What is the difference between electrode (for example anode) potential and its chemical potential? 2-The electrode potential is calculated with respect of Li potential, what this means? 3-How we...

06 August 2017 7,531 3 View