Another comment (for my defense):
It will be clear that nobody is attacking... ;-)
Always check the UG as primary source of information !
In the sections lapw1 and run_lapw the correct behavior is described.
The -in1ef switch is never mentioned (it is an old, unsupported option)
The -in1new XX switch is still active and may be useful in certain
situations, but
as mentioned, it can be "dangerous".
Shame on me, but I rarely succeed rereading the UG from scratch with
every new version. At present, the status change of -in1ef is
undocumented (=not mentioned in the UG, and not in the update list).
Perhaps a short notice in the UG about its obsoleteness would be useful,
such that the string 'in1ef' is at least found when grepping the UG?
Look into case.scf1, not into case.in1 !!!
That shows indeed that with or without -in1ef the same, tuned,
linearization energies are used:
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1
:e__0001: OVERALL ENERGY PARAMETER IS 0.6887
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)= 0.6887
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1
:e__0001: OVERALL ENERGY PARAMETER IS 0.6886
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)= 0.6886
APW+lo
Thanks for clarifying this,
Stefaan
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
