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>
>>
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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 <mailto:blaha at
>> theochem.tuwien.ac.at>
>> WWW: http://info.tuwien.ac.at/theochem/
>>
>> --------------------------------------------------------------------------
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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>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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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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