[Wien] QTLB error in SOC+U calculation

Thu Jan 14 11:01:52 CET 2016

 >>             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

 From these large values of ETEST and CTEST I can see that you either 
did not start with the previous scf-solution, or that you still have the 
bug in symmetso included (discussed previously in the mailing list), 
which produces a bad density when the symmetry is reduced due to SO.

I'd try a runsp -so (but without -orb) first. If it does not help, you 
have to restart from the beginning using:

instgen   (creation of a new case.inst file, because the number of atoms 
has changed)
x lstart
x dstart (-up/-dn)
runsp -so

On 01/14/2016 09:42 AM, Muhammad Sajjad wrote:
> Yes I did save lapw
> Use initso
> Wien2k 14.2
>
>
> On Thursday, 14 January 2016, Gavin Abo <gsabo at crimson.ua.edu
> <mailto: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)
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>>         <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
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>>         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
>>
>>         _______________________________________________
>>         Wien mailing list
>>         Wien at zeus.theochem.tuwien.ac.at
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>>         http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>         SEARCH the MAILING-LIST at:
>>         http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>>     --
>>     Kind Regards
>>     Muhammad Sajjad
>>     Post Doctoral Fellow
>>     KAUST, KSA.
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
>
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-- 

                                       P.Blaha
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