[Wien] Problem in SO calculation

[Peter Blaha]

Yes, my doku is sloppy, but I did NOT make a typo.

-in1ef was introduced in WIEN2k_09, but since WIEN2k_10   -in1ef  does 
not appear as switch, because this is the default behavior anyway.

Therefore it has also been removed from the UG (but unfortunately not 
from a faq-page).

-in1new XX    still exists, but usually I do not recommend it either,
because in most cases the default behavior is pretty good. An exeption 
might be extremely small spheres, where the E-bottom/E-top search fails 
or is not optimal.
PS: there will be a small update in the default energies for high-lying 
semicore states in WIEN2k_13.




On 05/29/2013 05:04 PM, Stefaan Cottenier wrote:
>
> I guess that typos in these posts have caused some confusion. Peter, you
> probably meant -in1new instead of -in1ef? Because what you describe
> looks like the definition of -in1ef as it is found in the update list:
>
> "VERSION_09.2: 29.9.2009
>
>      SRC: various fixes and improvements for the following scripts:
> ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw,
> instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw,
> lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw,
> runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw.
>      setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a
> new option [-ef]. When specified, it will only update the default
> energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ....) take a
> new switch -in1ef, which activates the new option.
>      I recommend using -in1ef instead of -in1new N. "
>
> By the way, while searching for this I noticed that the usersguide
> doesn't mention -in1ef at all. The update list is the only source. It
> would be useful to add this to the usersguide.
>
> Stefaan
>
>
>
> On 29/05/2013 16:45, Elias Assmann wrote:
>> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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