Arindam Sannyal

6 Questions 9 Answers 0 Followers

Questions related from Arindam Sannyal

How to model a stoichiometric nanocluster for DFT calculations?

Dear Altruists I would like to know that how can I model a stochiometric nanocluster e.g (CdSe)n with a spherical shape? Is there any software or code available to do so? Thank you very...

26 May 2023 8,806 0 View

How to calculate Auger carrier lifetime in semiconductors from VASP DFT calculations?

Dear Altruists I want to calculate the Auger recombination coefficient or Auger recombination rate or Auger carrier lifetime in semiconductors from VASP DFT calculations. I would like to know how...

10 March 2023 8,154 1 View

Inconsistency in lm-decomposed DOS calculation of Mn 3d inLiMnO2?

Hello Everyone, I am trying to calculate the lm-decomposed density of states of LiMnO2 using GGA+U with ISPIN=2 and LORBIT=11. In the layered LiMnO2 (C2/m, no. 12), the Mn ions are in the center...

26 December 2018 5,008 2 View

How to get the Electric field form VASP calculation?

Dear Altruists In my VASP calculation I have two different metal surfaces (geometric orientation) of same element and I have to compare their corresponding electric field. So is it possible to get...

14 March 2017 3,940 1 View

How to calculate the reaction rate ( dissolution or deposition rate) from metal surface to liquid electrolyte using VASP?

Dear Expertise I am trying to calculate the reaction rate, for example Li+ ion deposition or dissolution rate from Li metal surface to liquid electrolyte using CI-NEB method in VASP. Here are my...

20 January 2017 2,046 6 View

What is the difference between Monkhorst -Pack and Gamma centered k-sampling?

Dear Expertise Currently I am learning VASP and regarding the KPOINTS input file I tried the automatic k-mesh generation scheme. But I am confused about which one would give me more accurate...

16 November 2016 9,680 8 View