Dear Prof. Peter Blaha,

Thank you for your suggestion!

I check the "help" file and find the "weight", the following is the
eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry.

  BAND#  50  E=  0.60975  WEIGHT= 0.0090090
  L= 0    0.00443       0.004     0.000     0.000     0.000     0.000
  L= 1    0.00000       0.000     0.000     0.000     0.000     0.000
    PX:   0.00000       0.000     0.000     0.000     0.000     0.000
    PY:   0.00000       0.000     0.000     0.000     0.000     0.000
    PZ:   0.00000       0.000     0.000     0.000     0.000     0.000
  L= 2    0.00046       0.000     0.000     0.001     0.000     0.000
   DZ2:   0.00046       0.000     0.000     0.001     0.000     0.000
 DX2Y2:   0.00000       0.000     0.000     0.000     0.000     0.000
   DXY:   0.00000       0.000     0.000     0.000     0.000     0.000
   DXZ:   0.00000       0.000     0.000     0.000     0.000     0.000
   DYZ:   0.00000       0.000     0.000     0.000     0.000     0.000
  L= 3    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 4    0.00001       0.000     0.000     0.000     0.000     0.000
  L= 5    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 6    0.00000       0.000     0.000     0.000     0.000     0.000
  BAND#  51  E=  0.61232  WEIGHT= 0.0090090
  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 1    0.00000       0.000     0.000     0.000     0.000     0.000
    PX:   0.00000       0.000     0.000     0.000     0.000     0.000
    PY:   0.00000       0.000     0.000     0.000     0.000     0.000
    PZ:   0.00000       0.000     0.000     0.000     0.000     0.000
  L= 2    0.00109       0.001     0.000     0.004    -0.001    -0.001
   DZ2:   0.00000       0.000     0.000     0.000     0.000     0.000
 DX2Y2:   0.00108       0.001     0.000     0.004    -0.001    -0.001
   DXY:   0.00001       0.000     0.000     0.000     0.000     0.000
   DXZ:   0.00000       0.000     0.000     0.000     0.000     0.000
   DYZ:   0.00000       0.000     0.000     0.000     0.000     0.000
  L= 3    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 4    0.00010       0.000     0.000     0.000     0.000     0.000
  L= 5    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 6    0.00000       0.000     0.000     0.000     0.000     0.000
 BAND#  52  E=  0.62412  WEIGHT= 0.0090090
  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 1    0.11412       0.114     0.000     0.000     0.000     0.000
    PX:   0.00000       0.000     0.000     0.000     0.000     0.000
    PY:   0.00000       0.000     0.000     0.000     0.000     0.000
    PZ:   0.11412       0.114     0.000     0.000     0.000     0.000
  L= 2    0.00000       0.000     0.000     0.000     0.000     0.000
   DZ2:   0.00000       0.000     0.000     0.000     0.000     0.000
 DX2Y2:   0.00000       0.000     0.000     0.000     0.000     0.000
   DXY:   0.00000       0.000     0.000     0.000     0.000     0.000
   DXZ:   0.00000       0.000     0.000     0.000     0.000     0.000
   DYZ:   0.00000       0.000     0.000     0.000     0.000     0.000
  L= 3    0.00069       0.001     0.000     0.000     0.000     0.000
  L= 4    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 5    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 6    0.00000       0.000     0.000     0.000     0.000     0.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.61087

It seems the "WEIGHT" keeps the same at different bands, or I find it in the
wrong place? For a metal, or I just should add the second column from L=0 to
L=6 and that is the weight of this band? The integration should be done for
all the bands in the energy window at one k-point and the occupied state
should not be judge from the Fermi level because of partial occupations. Am
I right?

On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> The "weight" files as well as the "help" files (option -help) contain the
> "integration weights"
> for each k-point and eigenvalue.
>
> Am 10.12.2010 09:30, schrieb 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 <mailto: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>
>> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>>
>>
>>
>>
>>        _______________________________________________
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>> 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 <mailto:blaha at 
>> theochem.tuwien.ac.at>
>>    WWW: http://info.tuwien.ac.at/theochem/
>>
>>  --------------------------------------------------------------------------
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>>    Wien mailing list
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>>
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>>
>>
>>
>>
>> --
>> 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>
>>
>>
>>
>> _______________________________________________
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>>
>
> --
>
>                                      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/
> --------------------------------------------------------------------------
> _______________________________________________
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-- 
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
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