[QE-users] Doubling the k points for nscf calculation - Reg

[singaravelan T R]

Dear all,
Let I am performing calculation for silicon.
 I performed convergence test for no.of k points with the scf calculation
and found that no. of k points as 4 4 4 0 0 0.
*Question:For nscf calculation the no. of k points has to be doubled or not
?. That is: 8 8 8 0 0 0.*
For nscf calculation too, if we need to optimize the no. of k points , then
there is no point in optimization of k points for scf calculation. We can
straight away optimize the k points in nscf calculation itself.
Because to my knowledge all the convergence and optimization has to be
performed with self consistent field (scf) calculation. After optimization
only we do nscf calculation.
With thanks,
Singaravelan T R
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