Gangotri Dey

6 Questions 3 Answers 0 Followers

Questions related from Gangotri Dey

Converge of bimetallic MOFs in Quanutm Espresso?

Hello! I am trying to optimize a bimetallic MOF with Quantum Espresso. I am trying to do a spin polarized calculation. I have included nspin=2 and have also specified starting magnetization....

20 January 2019 4,659 0 View

Quantum ESPRESSO Partial charges?

Dear all, I have performed Lowdin population analysis using QE. I would like to assign partial charges to each of the atoms in my system. My system is really small like a CH3F/CH3Br molecules. I...

06 August 2018 7,191 1 View

To do decompose the binding energy from Quantum Espresso into dispersion energy, charge transfer, polarization energy and electron repulsion energy?

Hello! I have some drug molecules that are adsorbed on a metal oxide surface. I would like to decompose the binding energies into contributing factors like dispersion energies, electron repulsion...

01 August 2017 7,438 2 View

How can I optimize the amount of scratch files in quantum espresso?

I would like to print just wave functional of every 10th iteration and the last wave function in my out directory. Is there any way I can do that.

28 September 2016 7,322 1 View

How can you restart a phonon calculation if it does not finish given in the wall time?

Hi! I am trying to do some phonon calculations for ionic solids. However, there are 90 irreducible representations in my system and it did not finish in my given wall time. How can I restart the...

26 April 2016 9,143 5 View

How can I include entropic effects with quantum espresso?

Hello all! First thank you for taking your time to read my post. I would like to know how and if you can include entopic effect using quantum espresso of any structure? Reagrds G

17 September 2015 1,717 5 View