Another comment (for my defense):
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".
Also in the FAQ pages (qtlb, scf-failure), -in1ef is not mentioned, but it is
(for my understanding)
quite well described how to analyse a QTL-B problem, with the recommendation of
a manual change
of case.in1 (and not using any "switches").
The only "outdated" values are the 0.30 energies in the scf1-example of
the scf-faq, because
"0.30" will only appear in the first scf-cycle (because EF=0.5 --> leading to
E-params of 0.30),
later on "0.30" can only appear if EF=0.50 by coincidence.
Am 29.05.2013 16:45, schrieb Elias Assmann:
On 05/28/2013 05:32 PM, Peter Blaha wrote:
The default value 0.30 has to be changed. Use the –in1ef switch in
runsp_lapw
This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT
recommend -in1ef anymore. Any 0.30 will be automatically adjusted to
EF-0.2 Ry.
I think that the FAQ ("qtlb", "scf") still reflects the "old" situation:
changing linearization energies manually, and -in1new, if not -in1ef (s -in1new still
recommended?). It might be helpful to change that.
Elias
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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