[Wien] Re-converge with smaller Ecut

[Peter Blaha]

I'm not quite sure what you mean.

restore your saved calculation and:
i)  Reduce emax in case.inso
This reduces the size of case.vectorso, but has no influence on the scf. 
(One iteration is enough).
ii) reduce Ecut in case.in1.  However, this will make your spinorbit 
calculation much less accurate. You need to run the scf, but it should 
converge quicker .

Am 07.11.2023 um 18:26 schrieb pluto via Wien:
> Dear All,
> 
> I have a larger FM-SOC calculation converged (and saved) with the 
> default Ecut.
> 
> I would like to converge with smaller Ecut (say 1 Ry), to have the 
> output files smaller.
> 
> Is there a good way to do this, using the converged one as a starting 
> point, to avoid the lenghty convergence?
> 
> Best,
> Lukasz
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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