[Wien] QTLB error in SOC+U calculation

[Muhammad Sajjad]

Yes I did save lapw
Use initso
Wien2k 14.2


On Thursday, 14 January 2016, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Did you do a save_lapw between your steps 1 and 2 [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html
> ]?
>
> Step 2, you prepared all your files manually?  There is script initso_lapw
> that you can use for that [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
> ].
>
> Are you using WIEN2k 14.2 with the clmchange patch [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
> ]?
>
> You checked the error and scf files according to the FAQ and made sure
> that you do not have any QTL-B warnings or ghostbands [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html
> ,
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html
> ]?
>
> On 1/14/2016 12:43 AM, Muhammad Sajjad wrote:
>
> What I did is
> 1. run simple scf (spin polarized)
> 2. prepared inputs for SOC and U.
> 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001
> The required files are attached herewith.
> In structure I have Te3BiPr
>
>
> On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva <
> <javascript:_e(%7B%7D,'cvml','lyuka17 at mail.ru');>lyuka17 at mail.ru
> <javascript:_e(%7B%7D,'cvml','lyuka17 at mail.ru');>> wrote:
>
>> The program came to a wrong way. Why? Nobody can guess without
>> information. Start from sending files case.inorb, indm, struct; maybe some
>> other files also have to be sent...
>> Did you used soc in "SImple scf" that runs well? If not - send case.inso.
>>
>> Best wishes
>>   Lyudmila Dobysheva
>> ------------------------------------------------------------------
>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
>> 426001 Izhevsk, ul.Kirova 132
>> RUSSIA
>> ------------------------------------------------------------------
>> Tel.:7(3412) 432045(office), 722529(Fax)
>> E-mail: lyu at ftiudm.ru <javascript:_e(%7B%7D,'cvml','lyu at ftiudm.ru');>,
>> lyuka17 at mail.ru <javascript:_e(%7B%7D,'cvml','lyuka17 at mail.ru');>
>> (office)
>>         lyuka17 at gmail.com
>> <javascript:_e(%7B%7D,'cvml','lyuka17 at gmail.com');> (home)
>> Skype:  lyuka17 (home), lyuka18 (office)
>> http://ftiudm.ru/content/view/25/103/lang,english/
>> ------------------------------------------------------------------
>>
>> 14.01.2016 00:51, Muhammad Sajjad wrote:
>>
>>> HOw to solve the issue of appearing QTLB erro in soc+U calculation?
>>> SImple scf runs well but this appear in soc+U in cycle 2 as:
>>> hup: Command not found.
>>>   LAPW0 END
>>>   LAPW1 END
>>>   LAPW1 END
>>> LAPWSO END
>>>   LAPW2 END
>>>   LAPW2 END
>>> LAPWDM END
>>>   CORE  END
>>>   CORE  END
>>>   MIXER END
>>> in cycle 2    ETEST: 7.1529263500000000   CTEST: 7.6432934
>>> hup: Command not found.
>>>   LAPW0 END
>>>   ORB   END
>>>   ORB   END
>>>   LAPW1 END
>>>   LAPW1 END
>>> LAPWSO END
>>> L2main - QTL-B Error
>>>
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>>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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