I have relaxed atomic coordinates of bilayer graphene obtained from LAMMPS MD simulations. I want to extract hopping parameters (tight binding model or continuum model) to obtain the band structure of the system. Can someone assist me.

We are planning on comparing the results of Quantum dots and Bulk materials for our systems so we are planning to use Gaussian for QD and VASP for Bulk. Considering that we will be comparing their results we should perform the same calculations(same corrections, same functionals and all) so shoul...

I am new to QE and have been trying to run a QE job on a cluster. When using 3 nodes and 16 ppn, the program runs for a couple of minutes and stops abruptly, giving me an incomplete output file. The same is happening with fewer nodes and ppn, with the output files being even shorter. Sometimes, I...

I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step