[Wien] Spin-orbit coupling in magnetic compounds

[Peter Blaha]

Something happened when initializing spin-orbit.

I recommend to run dstart and start over again.

Am 22.02.2012 06:01, schrieb Madhav Ghimire:
> Dear Peter Blaha and wien users,
>      I am trying to run one magnetic systems which is half-metallic in its ground state. I tried to carryout its DOS and band structures with spin-orbit coupling. After
> giving an input to the window of spin-orbit, when I run the scf cycles, it gives me an error as shown below.
>
>>    stop error
>
> error: command   /misc/home/ghimire/wien2k/lapwso lapwso.def   failed
>>    lapwso -up -c  	(13:48:26) 0.011u 0.009s 0:00.07 14.2%	0+0k 3760+0io 13pf+0w
>>    lapw1  -c -dn  	(13:48:05) 18.433u 1.835s 0:21.03 96.3%	0+0k 720+0io 0pf+0w
>>    lapw1  -c -up  	(13:47:43) 17.755u 1.883s 0:22.05 89.0%	0+0k 720+0io 0pf+0w
> 5.074u 0.075s 0:05.31 96.7%	0+0k 2144+0io 0pf+0w
>   ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
>   ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
>>    lapw0 	(13:47:38)  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
>
>      cycle 1 	(Wed Feb 22 13:47:38 JST 2012) 	(40/99 to go)
>
>      start 	(Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99 to go)
>
> on igui with PID 5714
> Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb
>
> I hope that the wien users who is performing spin orbit coupling to the systems might have good idea on it. I will be glad if someone can solve my problem.
> Best wishes
>
> --
> M. P. Ghimire
> NIMS, Japan
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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