[Wien] Spin-orbit coupling in magnetic compounds

[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>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
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
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>



-- 
M. P. Ghimire
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