Ashwani Kushwaha

7 Questions 13 Answers 0 Followers

Questions related from Ashwani Kushwaha

Why my Ni structure is not converging after applying a strain in X-direction?

Please find the attached Ni Quantum Espresso Input file. &CONTROL calculation = 'scf' verbosity = 'high' restart_mode = 'from_scratch' tstress = .true....

12 September 2023 9,902 0 View

How to select the pseudo potential in case multi-component alloys In Quantum Espresso?

I am going to simulate the alloy having three elements in it. I want to know how to select the Pseudo Potential for different alloy elements.

26 July 2023 7,389 1 View

How to calculate the force on each atom after applying the strain on the crystal system in Quantum Espresso?

Here the Ni has equilibrium lattice constant of 3.52 and I applied the 20% strain on x y and z axis. &CONTROL calculation = 'scf' verbosity = 'high' tstress =...

22 July 2023 592 12 View

Can anyone share a tutorial for bispectrum feature generation of thermoelectric alloys?

Development of Machine Learning based SNAP potentials for thermoelectric alloys

16 February 2023 6,154 0 View

How to calculate the hydrodynamics radius of solute particle in a polymer using LAMMPS?

I am working on viscolestic properties of polymers uisng s NEMD and microrehology simulations.

23 October 2021 4,827 0 View

How to study the the effect of polymer chain length on the complex modulus of the polymer using the Molecular Dynamics Simualtion?

I want to study the effect of the length of the polymer chain of PMMA on the complex modulus of the PMMA.

21 June 2021 9,053 1 View

What is the information that I can get from form factor and structure factor in SAXS Scattering?

I did SAXS of polymer blend of PVDF/ABS with fillers in it.

18 January 2018 4,170 2 View