[Wien] Spin-orbit coupling in magnetic compounds
Madhav Ghimire
ghimire.mpg at gmail.com
Wed Feb 22 10:02:54 CET 2012
Dear Peter Blaha,
Many many thanks for your views with regard to spin-orbit coupling in
magnetic materials. I am successful in running the program.
Regards
On Wed, Feb 22, 2012 at 4:27 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> 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<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 <pblaha at theochem.tuwien.ac.at>>
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>>
>>
>>
>> --
>> M. P. Ghimire
>>
>>
>>
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>>
>
> --
>
> 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/**
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--
M. P. Ghimire
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