>> 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 <gs...@crimson.ua.edu
<mailto:gs...@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','lyuk...@mail.ru');>lyuk...@mail.ru
<javascript:_e(%7B%7D,'cvml','lyuk...@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: l...@ftiudm.ru
<javascript:_e(%7B%7D,'cvml','l...@ftiudm.ru');>,
lyuk...@mail.ru
<javascript:_e(%7B%7D,'cvml','lyuk...@mail.ru');> (office)
lyuk...@gmail.com
<javascript:_e(%7B%7D,'cvml','lyuk...@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@zeus.theochem.tuwien.ac.at
<javascript:_e(%7B%7D,'cvml','Wien@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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@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
