[Wien] sum of eigenvalue

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you for your quick reply!

I recheck the description of input file of lapw2 in UG and note the "efmod".
But how to sum up eigenvalues at one single k-point in wien2k, can you give
me some suggestions?

On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> No, state-tracking is not implemented.
>
> Summing up eigenvalues "by hand" is not that easy for a metal.
>
> You need to consider the different weights for different k-points, and
> you need to consider that near EF some eigenvalues will not necessarily
> have
> occupation 0/1, but better "integration methods" like TETRA or TEMP(S)
> ( and not the primitive "root-sampling" which you attempt) will
> lead to partial occupations of those states.
>
> For sure, SO can change the occupation of some states and I don't see
> anything "bad" by that.
>
> Am 10.12.2010 08:25, schrieb Bin Shao:
>
>> Dear all,
>>
>> According the force theorem method, we can calculate MAE by the following
>> steps in wien2k:
>>
>>   1. nosoc-scf
>>   2. x lapwso -up
>>   3. x lapw2 -so -up/dn
>>   4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn
>>   5. get the difference of the above value with different directions of
>> magnetization
>>
>>
>> But when I intend to find the MAE contribution from different k-points, I
>> encountered some problems. I tried to sum the eigenvalues at some special
>> k-point manually from the
>> case.energysodn/up files and used the fermi energy to determine the
>> occupied states. Next I sum the eigenvalue of this occupied states including
>> spin-up and spin-down and then get
>> the difference of this values with different directions. In some cases,
>> the contribution to MAE at a k-points maybe very large and the reason is
>> that there may be one less
>> occupied band near the fermi level in one direction than another. I have
>> check the references and found a method called state-tracking to avoid this.
>>
>> So here is my question, how does the wien2k code obtain the "SUM of
>> EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me
>> some comments, thank you in advanced!
>>
>> Best regards,
>>
>> --
>> Bin Shao, Ph.D. Candidate
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/bbf2837b/attachment.htm>