[Wien] Confusion on starting prec 2 after prec 1 on the same struct file.

[Peter Blaha]

Actually, it is strongly recommended to use the previously converged 
density  (init -prec 2 -nodstart), except when RMTs were .gt. 2.3 bohr.

In this case the RMTs get reduced to 2.3 and the old clmsum files cannot 
be used.

I'll probably modify init_lapw such that the reduction of the RMTs can 
be avoided (the HDLOs usually do a good job in reducing a possible 
linearization error).

Am 06.05.2024 um 17:02 schrieb Mikhail Nestoklon via Wien:
> Dear Pranjal,
> it was discussed in mailing list, -prec 2/3 may change some settings 
> which does not allow to reuse previous calculations.
> Sincerely,
> M.
> 
>         Dear All,
> 
>         Hello.
> 
>         Version 23.2
> 
>         Suppose if I do a calculation with prec 1 and then I save
>         everything that I need (save_lapw). On the same structure I
>         would like to do the same calculations BUT this time with prec 2.
> 
>         In this case, when I run SCF, do I need to delete the old scf
>         files or can I keep continuing from the old ones (in w2web when
>         you click on Run SCF, they give you the option to save/delete or
>         continue from the previous data)?
> 
>         I would like to kindly confirm what is the correct way to do (to
>         optimise time).
> 
>         Kindly let me know.
> 
>         Thank you.
> 
>         With warm regards,
> 
>         Pranjal
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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