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

[Peter Blaha]

After a scf calculation, "save_lapw ..." the results.
Then:

x kgen   (or single programs / kgen  in w2web)

run_lapw ...

Usually it takes only few cycles to reach convergence again.

PS: When you compare 2 different calculations, you should have as much 
as possible "equivalent" k-meshes.
The interesting number is not "33 k-points", but the mesh which produces 
these k-points (eg. a 4x4x4 mesh).
Then compare the lattice parameters/lattice type and produce an 
equivalent mesh (if a,b,c are "similar" in both cases, use again a 4x4x4 
mesh; if a is 2 times larger, use a 2x4x4 mesh; ...)



Am 08.11.2022 um 18:03 schrieb shamik chakrabarti:
> 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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