Your mail was too big for the mailing list.
Your mail did NOT contain the necessary information which can be found
in case.scf2up (namely, for which atom and angular momentum the problem
occurs), but most likely it comes from too large spheres for La and Sr.
Reduce RMTs for La and Sr to 2.2
Your model contains VERY MANY SrTiO3 layers (17.5 !!). Is this really
necessary ??
Have you done calculations with (much !!) fewer layers first ???
Regards
Peter Blaha
-----------------------------------------
From: Mohammed Abujafar <mabuja...@yahoo.com>
Date: 03/14/2015 09:32 PM
To: WIEN Mailing List <wien@zeus.theochem.tuwien.ac.at>
Dear Prof. Laurence and wien2k developers and users,
Hi!
Thank you very much to Prof. Laurence for answering on my question.
Attached is my struct
file.The model is correct.No overlap between the atoms.I have looked
at the
supercell using xcrysden program.It seems to me nothing wrong with the
model.I have workstation with 16 cpu's and all of the cpu's are working
fine.After running the program I got the following message after cycle # 5
in the STDOUT :
.....
L2main - QTL-B Error
--
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
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