[Wien] QTLB error in SOC+U calculation

[Gavin Abo]

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 <lyuka17 at mail.ru 
> <mailto: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
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>
>     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.
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