[Wien] About increment of K-points after convergence achieved with less no. of K points

shamik chakrabarti shamik15041981 at gmail.com
Tue Nov 8 18:03:27 CET 2022


Dear Wien2k users,

                         I have simulated a converged solution with 24 K
points. But I want to compare energies of another iso structure with 33
K-points. Hence, my query is; should I need to run the earlier calculation
with 33 K points from scratch or I can just increase the K points and
consequently init_lapw starting from x keyzen before running the SCF with
-NI.

Looking forward to your reply.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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