[Wien] Error in LSDA+U calculation

[Peter Blaha]

On 01/02/2013 01:20 PM, SANJAY KUMAR SINGH wrote:
> Respected Prof. P. Blaha Sir and All wien2k users,
>                                                                           Wish you all a very happy new year 2013.
>  From last three days I am facing two issues with LSDA+U calculation on
> rare earth compounds.
> First one is with scf calculation I found flowing warning
>
> on sanjay-laptop with PID 6198
> using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K
>
>
>      start 	(Wed Jan  2 15:30:46 IST 2013) with lapw0 (40/99 to go)
>
>      cycle 1 	(Wed Jan  2 15:30:46 IST 2013) 	(40/99 to go)
>
>>   lapw0 	(15:30:46)  WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
> 1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w


This ahppens typically when the symmetry in your struct file (negative 
atomic numbers) does not coincide with the LM-list (L=2 terms).

Something went wrong during initialization.


> Second error found when i tried for optimization
>
> Error in LAPW1
>   'SELECT' - no energy limits found for L= 0
>   'SELECT' - E-bottom -200.00000   E-top -200.00000
>
>
> Can anybody comment on this issues.
>
>
>
> Regards,
> Sanjay
>
>
> --
>
>         /*"DO HELP WHO NEED HELP"*/
>
>         /
>         /
>         /
>         /
>
>         /SANJAY KUMAR SINGH/
>
>         SCHOOL OF STUDIES IN PHYSICS
>
>         JIWAJI UNIVERSITY, GWALIOR - 474 011
>
>         MADHYA PRADESH, INDIA
>
>         Mobile : +91-9229979962
>
>         PHONE  : +91-751-2442781,  (Office)
>
>         FAX  : +91-751-2442784
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       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    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------