[Wien] about oscilations of scf procedure

[zhoukj]

Dear Wu,
   I have reduce the mixing parameter and the interation seems to oscilate less. So I think spin-orbit should be added to the calculation. But i don't know how to set the case.inso due to the input file contains h,k,l which describing the direction of magnetization.Idon't know what's the direction of magnetization? Can you show me how to set .inso for Re? Thank you.  


Sincerely,

======= 2005-08-18 11:02:00 Original Message：=======

>I would suppose the oscilation occurs for a metallic solution. 
>It seems due to the partial occupation of the narrow 
>Re 4f bands. Firstly, you can try to use a small mixing
>parameter like 0.01-0.05 or to increase the k-points.
>Another option is to lower the crystal-field symmetry
>(e.g, set cubic to orthogonal, but keep the atomic
>positions), or to include the spin-orbit coupling which 
>is normally important for Re,
>finally to lift the orbital degeneracy. As a result,
>the Hubbard U may help you to find a stable solution
>with some orbitals (others) fully occupied (unoccuoied).
>
>On Thursday 18 August 2005 05:02, zhoukj wrote:
>> Dear all
>>    I'm now using LDA+U do the calculation of rare earth
>> oxides. When I put 4f orbital as the correlated orbital,  and
>> run scf, I found that the scf procedure oscilates, but it is
>> convergent. What's the problem?  Should I add spin-orbit in
>> the calculation? How to set it? Thanks a lot.
>>
>>
>>
>>
>> Sincerely yours,
>> Zhou Ke jin
>>
>>
>> --------------------------------------------------------------
>>----
>>
>>                       Beijing Synchrotron Radiation Facility
>>
>>                       IHEP,CAS,100049   P.O.Box  918  2-7
>>
>>                       Tel:+86+10+88236375
>> mail:Kejin.Zhou at ihep.ac.cn
>>
>>                       10:31:57    2005-08-18
>> --------------------------------------------------------------
>>----
>>
>>
>>
>>
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>
>-- 
>Dr. Hua WU
>
>II. Physikalisches Institut
>der Uni. zu Koeln,
>Zuelpicher Str. 77,
>D-50937 Koeln
>Germany
>
>Email: wu at ph2.uni-koeln.de
>Tel: +49-221-4703599
>Fax: +49-221-4705178
>_______________________________________________
>Wien mailing list
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= = = = = = = = = = = = = = = = = = = =
			
 

                           zhou ke jin
                       zhoukj at ihep.ac.cn

    Beijing Synchrotron Radiation Facility

    IHEP,CAS,100049   P.O.Box  918  2-7

    Tel:+86+10+88236375                   

    21:28:40    2005-08-18