Sai Manohar

2 Questions 2 Answers 0 Followers

Questions related from Sai Manohar

How to I increase the number of iterations in quantum espresso for a 'scf' calculation that isn't converging for the arbitary 100 self generated?

I've run a typical 'scf' calculation for a specific hexagonal crystal lattice. However, the convergence hasn't been obtained even after the 100 iterations arbitrarily generated by the system. How...

10 September 2018 3,875 2 View

What is the possible error that needs to be recitifed to escape segmentation fault (core dumping) in the MD simulation using Gromacs?

Every time in the NVT equilibration of the protein in the MD simulation using Gromacs, we are getting a termination on the run with an error stating segmentation fault (core dumped). The nvt.mdp...

07 February 2018 7,554 3 View