Recent content by mayerz

Of course! If I compute the total energy difference between the calculations done with a planewave cutoff energy of 320 and 400 eV , I get like 36 KJ/mol; something similar but in the interval of 400 - 480 eV (PWcE) I get about 4 KJ/mol; and the same with a PWcE range 480-700 eV, I get 17 KJ/mol...

Thanks for your response, but in fact I'm using ultrasoft pseudopotentials (Vanderbilt), It seems that the Total energy converge at 400 eV but when I compute the total Energy with higher PWcE the tot E fall again to lower values. I didnt allow the atoms to relax, so the unique converge criteria...

Hello everyone, I have some problems with the convergence for the planewave cutoff energy, I tried to find the correct PWcE for a system with 2 atoms, I've determined the minimum k-point mesh with success, but when I compute the Total energy varying the PWcE, it seems that the convergence...

Hello everyone, I have some problems with the convergence for the planewave cutoff energy, I tried to find the correct PWcE for a system with 2 atoms, I've determined the minimum k-point mesh with success, but when I compute the Total energy varying the PWcE, it seems that the convergence...