[Wien] FERMI ERROR

[Chukwuemeka Okoye]

Dear Prof. Blaha,

Thanks for your quick response. The job is running ok now.

I would however like to know the relationship(if any) between removal of
RLO and SO calculation. Specifically, has the removal of RLO any effect on
SO calculation?

Best regards

Chukwuemeka Okoye



*------------------------------Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.okoye at unn.edu.ng

On Tue, May 2, 2017 at 9:37 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> You have to remove the line:
>  1   -4.23      .0001      atom number,e-lo,de (case.in1), repeat NX
>
> On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote:
>
>> Dear Wien Users,
>> I am running a spin -orbit calculation in which I removed  RLO as shown
>> in case.inso below:
>> WFFIL
>>  4  1  0                      llmax,ipr,kpot
>>  -12.0000   3.50000           emin,emax (output energy window)
>>    0.  0.  1.                 direction of magnetization (lattice vectors)
>>  0                           number of atoms for which RLO is added
>>  1   -4.23      .0001      atom number,e-lo,de (case.in1), repeat NX times
>>  2 1 2                        number of atoms for which SO is switch
>> off; atoms
>> Then the following:
>>
>> LAPW0 END
>>  LAPW1 END
>> LAPWSO END
>> FERMI - Error
>>
>>   stop error
>>>
>> When RLO is added, the job runs without any hitch.
>> Please, I need your kind assistance to overcome this challenge.
>>
>> Chukwuemeka Okoye
>>
>> /------------------------------
>> Chukwuemeka M I *Okoye*
>> /
>> /Department of Physics and Astronomy,
>> /
>> /University of Nigeria,
>> /
>> /Nsukka, Enugu State,
>> /
>> /Nigeria/
>> Telephone: +234 7038766990
>> E-mail: cmi.okoye at unn.edu.ng <mailto:cmi.okoye at unn.edu.ng>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       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    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170502/f2a63d61/attachment.html>