[QE-users] Doubling the k points - Reg
singaravelan T R
trsingaravelan27 at gmail.com
Fri Jul 3 13:02:59 CEST 2020
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 procedure (like optimization of k points in scf calculation)
for fixing the number of k points for nscf calculation too.*
*If it depends on material then please guide me in this regard.*
With thanks,
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