Dear Yi-min Ding
Supposing that the pristine silicon nitride cell converges without
problems, try first to use smearing (uncomment the lines) and to
reduce mixing_beta to a low or very low value (0.1-0.01). I don't know
silicon nitride very well, so excuse me for the possibly stupid
Dear all,
I am doing a scf calculation for a FM system using SCAN functional. But, the
energy in output file is positive, and the run shown no converged tendency.
The input and out files are shown below:.
input:
system
ibrav =4
a=2.9063917063813576
c=25
nat = 7
ntyp = 3
ecutwfc =
