[Wien] linearization energy and local orbit

[Stefaan Cottenier]

If your compound does not contain too heavy atoms and is bulk (not a
surface slab), then use the defaults without -in1new first. After
convergence, switch on -in1new, and see whether the automatically found
linearization energies are similar to the default ones. If you want to
be really careful, check also the DOS to see whether the ESEPER
variables from case.in2 are suitable for your compound.

If the automatic values were comparable to the default ones, you have
the choice which method to use for final calculations. If they differ
strongly (>0.20 Ry?), you are better off with the automatic ones.

Stefaan


> Dear wien users,
> 
>      i am going to perform a calculation of a new compound which i
> know 
> little about. from the discussion of others in the mailing list, i
> learn 
> that the linearation enery can be determined automatically or by
> executing 
> -in1new. my question is, to determine the linearization energy and
> local 
> orbit, should i carry out a automatic calculation with all the
> default 
> parameters and then revise these parameters and perform a new more
> accurate 
> calculation. i doubt if the result of the automatic calculation is 
> dependable.
>     thanks
> 
>     best regards,
> 
> wane
> 
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be


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