Mukesh Sharma

3 Questions 5 Answers 0 Followers

Questions related from Mukesh Sharma

Is it reasonable to optimize the structure through LDA approach and do the SCF calculation for relaxed structure through GGA approach?

How much relaxed structure is different if it is calculated through LDA or GGA approaches? what would be the difference in energy if one calculates the optimization through GGA and LDA approximation?

07 July 2019 1,920 1 View

What are individual columns stands for, in case.condtens BoltzTrap file ?

I'm using BoltzTrap code for studying the thermal property... i want to calculate the zT , conductivity, seeback... etc in different x.y.z directions, for that i'm using case.condtens file which...

08 August 2018 5,398 1 View

How to calculate work function using LAMMPS ?

I'm beginner in LAMMPS, and i want to calculate the work function of given material.

03 March 2018 1,885 3 View