[Wien] Problem in SO calculation

[Peter Blaha]

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The only "outdated" values are the   0.30    energies in the scf1-example of the scf-faq, because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
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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