Tanmay Das

4 Questions 3 Answers 0 Followers

Questions related from Tanmay Das

How can I make a core hole Psudopotential with one electron missing in valence cell also ?

I am trying to simulate the Core level shift (CLS) to get the XPS spectra of my sample using Quantum Espresso code. We use core hole PP to get CLS which is equivalent to doing XPS in dark...

03 July 2020 7,140 0 View

How to run Quantum espresso in parallel on Beowulf like clusters ?

I am trying to run an SCF calculation on a small cluster of 3 CPUs with a total of 12 processors. But when I am running my calculation with command mpirun -np 12 ' /home/ufscu/qe-6.5/bin/pw.x '...

22 January 2020 1,894 2 View

How to find pseudopotential of the Troul- lier – Martins type in UPF format for Hydrogen(H.blyp-mt.UPF ) ?

Dear all, I need pseudopotentials of the Troul-lier–Martins type for my simulation of adsorption of ammonia on Graphene in Quantum espresso. I have already found it for for C and N as...

24 August 2019 9,444 2 View

Can you please suggest the required configuration of Computer for DFT calculations of Big molecules like Zno/Graphene interface etc for lab ?

We are planing to build a small facility in our lab for DFT Calculations

09 April 2019 1,790 3 View