[Wien] Optimization of atomic positions

[Peter Blaha]

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 <mabujafar at yahoo.com>
Date: 03/14/2015 09:32 PM
To: WIEN Mailing List <wien at 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
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