Dear Members,
I took a 3-layer Ni-111 surface structure and checked it via xcrysden and
chemcraft. The structure is fine and also my friend is using same structure
in VASAP without any problem. But when I run the relaxation for this system
in QE 5.1. The structure starts spreading/collapsing. I tr
Hello Everyone,
How does or to what extent does changing your ecut along with ecutrho
affect evaluation of results from computations?
For instance if you used 60Ry to compute 'delta H' for reactants and you
use 40Ry to compute 'delta H' for products.
Reduction to 40 Ry was because some jobs with 6
Dear All,
I am doing some test calculations on 2D Sn and comparing QE with SIESTA.
Both QE and SIESTA almost give the same results (DOS, lattice constnat,
charge,,). However, I have problem with the band structure. I want to plot
the band structure in
0.0,0.0 0.0 to 0.33,0.330.00 to 0.5,0.0,0.0.
I
