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["zzzhong" <zzzhong@red.semi.ac.cn>]

Dear Xavier Gonze,hello!

        I think he don't include SO interaction. If he include SO, he don't 
divide the spin_up and spin_down. Because from his DOS picture, spin_up and 
spin_down are ploted separately

======= 2006-12-08 19:43:28 您在来信中写道：=======

>Dear Javad,
>
>In Wien2k, do you include the spin-orbit interaction ?
>
>Xavier
>
>On 08 Dec 2006, at 10:29, Javad hashemifar wrote:
>
>> Many thanks to Matthieu and zzzhong for your kind help. I am going to
>> test PAW ability of Abinit to see whether it could solve this problem.
>> Best regards
>> Javad Hashemifar
>>
>> On 12/8/06, Matthieu Verstraete <mjv500@york.ac.uk> wrote:
>>>
>>> Ok, I see what you are looking at better now. It depends on what  
>>> you want
>>> to study and quantify. The difference almost certainly comes from the
>>> pseudopotential approximation, and possibly could be lesser for other
>>> psps, e.g. PAW (I would definitely give this a try). Otherwise, if  
>>> you
>>> need the splitting (which could be quite bad in DFT anyway without  
>>> LDA+U
>>> or something), you'll have to stick to all electron. How much  
>>> slower is
>>> wien2k?
>>>
>>> A final note, it looks like the up channel is shifted down in  
>>> energy while
>>> the down is shifted up. This feels like a difference in Fermi  
>>> level or
>>> broadening btw wien and abinit (especially as the down has 0 DOS  
>>> at Ef, so
>>> it's chemical potential could be somewhat arbitrary, although the  
>>> lowest
>>> states align nicely), or a difference in the way the spin-dep-GGA is
>>> implemented. Possible?
>>>
>>> Matthieu
>>>
>>> --
>>> ================================================================
>>> Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
>>> Dept. of Physics, University of York,     tel: +44 1904 43 22 08
>>> Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
>>>
>>
>>
>> -- 
>> ======================================
>> Seyed Javad  Hashemifar,    Ph.D.
>> [current:]
>> Tel:+49-203-3794743        Fax:+49-203-3794742
>> Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
>> 47048 Dusiburg, Germany
>> [permanent:]
>> Tel:  +98-311-3912375       Fax: +98-311-3912376
>> Physics Department, Isfahan University of Technology
>> 84156 Isfahan, Iran
>> ---------------------------------------------------------------------- 
>> -----
>>
>

= = = = = = = = = = = = = = = = = = = =
   Best regards
                                 
　 zzzhong
   State Key Laboratory for Superlattices and Microstructures
　 Institute of Semiconductors
   Chinese Academy of Sciences
   P. O. Box 912, Beijing 100083
　 Eamil: zzzhong@red.semi.ac.cn
　 2006-12-08