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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