Hii,
I am not expert on QE but I can guide you here.
How you can say that 4 4 4 0 0 0 is fit for your scf? In the same way you
can decide for nscf.
I usually do a convergence test for k-mesh with 2X+2, 2X+4,2X+6 and so on,
where X is my starting mesh size, and see whether my required properties
a
Dear sir,
For example say :Si. For that I have done the proper convergence test and
my convergence says using my brain I am not doing blindly sir . It is 4 4 4
0 0 0 and is fit for the scf calculation.
*My question is: For nscf calculation will I need to double the k points or
not?*
*Or there any
Then for nscf calculation k points is 8 8 8 0 0 0
Is my argument is correct, please rectify?
You should use the opportune number of k-points for each calculation by
doing proper test convergence and analyzing the results with your brain.
Blindly multiplying by two is not a good idea.
kind re
Respected sir/madam,
If I am doing scf calculation say for silicon, then for nscf calculation do
I need to double the no of k points.
For eg: optimized k points for Si. for scf calculation is 4 4 4 0 0 0
Then for nscf calculation k points is 8 8 8 0 0 0
Is my argument is correct, please rectify?
Wi
