[Wien] Spin-orbit coupling in magnetic compounds

[Peter Blaha]

As you can see, the original error is no longer present. So the original issue was
solved.
Now you have an error in the lapwso step. Nobody can help you, since you do not
send anything else the "lapwso failed".

My guess: your case.inso file is wrong.


Am 22.02.2012 08:13, schrieb Madhav Ghimire:
> Dear Prof. Blaha,
>       As suggested by you to run dstart and start over again, I did it but still the same error persists with slight change in NULL Matrix not observed in the current case.
> The error in the dayfile is as follows. Can you please resolve this issue.
>
>>    stop error
>
> *error: command   /misc/home/ghimire/wien2k/lapwso lapwso.def   failed*
>>    lapwso -up -c  	(16:09:52) 0.003u 0.005s 0:00.01 0.0%	0+0k 416+0io 0pf+0w
>>    lapw1  -c -dn  	(16:09:47) 4.128u 0.409s 0:04.80 94.1%	0+0k 904+0io 0pf+0w
>>    lapw1  -c -up  	(16:09:42) 4.135u 0.399s 0:04.68 96.5%	0+0k 904+0io 0pf+0w
>>    lapw0 	(16:09:37) 5.108u 0.080s 0:05.22 99.2%	0+0k 8+0io 0pf+0w
>
>      cycle 1 	(Wed Feb 22 16:09:37 JST 2012) 	(40/99 to go)
>
>      start 	(Wed Feb 22 16:09:37 JST 2012) with lapw0 (40/99 to go)
>
> on igui with PID 12366
> Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb
>
>
> Best regards
> M. P. ghimire
>
> On Wed, Feb 22, 2012 at 3:41 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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 <tel:%2B43-1-5880115671>
>     Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
>     email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
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>
>
>
> --
> M. P. Ghimire
>
>
>
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-- 

                                       P.Blaha
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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/
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