[Wien] Problem in SO calculation

[Gavin Abo]

I didn't check carefully, but is seems like run*_lapw scripts without 
-in1ef use:

set in1new = 999

and with -in1ef use:

set in1new = -1

Does this make default -in1ef switch behavior in Wien2k 12.1 not work 
correctly?

On 5/29/2013 8:33 AM, Peter Blaha wrote:
> 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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