Hello all,
I am trying to calculate the positron annihilation momentum distribution spectrum produced by a vacancy. The input file in the tutorial uses istwfk *1
. After trying this, I found that this parameter severely affects the convergence of the SCF cycle. With all other parameters exactly the same, using the default value of istwfk
can complete the GS calculation within no more than 100 SCF cycles, but using istwfk *1
causes the total energy obtained from each SCF cycle to fluctuate dramatically, with no sign of convergence at all.
Is this normal? Do I need to use a higher ecut
and nkpt
to compensate for this?
And, what is the purpose of using istwfk *1
to deactivate time-reversal symmetry in the above tutorial? If it is to get a uniform k-point grid in the momentum space, is that parameter still important if I only use the gamma point?
Thanks!