Dear Tran & wien2k users,
After running almost 140 iterations when I
switch the mixing parameter from 0.05 (initial mixing param.) to 0.2, (as
the charge convergence was oscillating within 0.01 for almost 30 odd
iterations), ghost band appears at the same cycle (at
Hi,
you can try to start the mBJ calculation with the electron density
from the GGA+U calculation (before executing runsp_lapw for mBJ,
copy case.clm/sum/up/dn from the GGA+U calculations). Maybe the
QTL-B value at the 1st iteration is smaller such that the
calculation does not stop. This can
2 matches
Mail list logo
