[Wien] QTLB error in SOC+U calculation
Muhammad Sajjad
sajjadpu at gmail.com
Thu Jan 14 19:52:07 CET 2016
Dear Prof. Balah
I followed the instructions:
1. run normal scf. It was spin-polarized case and I found different
scf.energyup and scf.energydn.
2. initso
3. runsp -so
It is done but when I checked the difference of scf.energysoup and
scf.energysodn there is no difference. May I know the issue?
Kind regards
On Thu, Jan 14, 2016 at 1:01 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> >> 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
>>>
>>> ------------------------------------------------------------------
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>>> 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
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> <javascript:_e(%7B%7D,'cvml','Wien at zeus.theochem.tuwien.ac.at
>>> ');>
>>> 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.
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> 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
>>
>>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
>
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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