[Wien] Problem in SO calculation

[Peter Blaha]

The default WIEN2k behavior of run_lapw does only ONE change to case.in1,
namely it puts the current E-fermi into this file. This is done already during the previous

x lapw2     step.

The rest is done in lapw1:
All energy-parameters of 0.30 (in case.in1) are set automatically to EF-0.2  !!!!
When the energy parameter is NOT 0.30, it will either use this value or search with E-top/bottom, ....

Please, don't just look into    case.in1,   but also in    case.scf1.

Only there you can see which energy parameters are actually used.


Am 29.05.2013 17:36, schrieb 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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>>
>
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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
-----------------------------------------