[Wien] sum of eigenvalue
Bin Shao
binshao1118 at gmail.com
Fri Dec 10 15:45:46 CET 2010
Thank you very much! I'll recheck my files.
If I just give one single k-point in the case.klist, whether I would get
"sum of eigenvalue" in the case.scf2 file after rerunning lapw2?
On Fri, Dec 10, 2010 at 9:55 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> No, the weights are not always constant for a given k-point, but they
> could.
> However, they can also change, can even be negative (TETRA with Blöchl
> corrections) and eigenvalues
> above EF may have quite a large weight because of the integration.
>
> The sum of all weights should give the number of valence electrons.
>
> Eg. for a simple tic test I get:
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.86727
> BAND# 1 E= -3.26258 WEIGHT= 0.0312500
> BAND# 2 E= -1.49651 WEIGHT= 0.0312500
> BAND# 3 E= -1.49651 WEIGHT= 0.0312500
> BAND# 4 E= -1.49651 WEIGHT= 0.0312500
> BAND# 5 E= -0.08469 WEIGHT= 0.0312500
> BAND# 6 E= 0.92224 WEIGHT= 0.0257860 above EF, but still large w
> BAND# 7 E= 0.92224 WEIGHT= 0.0257860
> BAND# 8 E= 0.92224 WEIGHT= 0.0257860
> BAND# 9 E= 0.99313 WEIGHT=-0.0000651 negative w !
> BAND# 10 E= 0.99313 WEIGHT=-0.0000651
> BAND# 11 E= 0.99313 WEIGHT=-0.0000651
> BAND# 1 E= -3.25813 WEIGHT= 0.2500000
> BAND# 2 E= -1.52461 WEIGHT= 0.2500000
> BAND# 3 E= -1.49897 WEIGHT= 0.2500000
> BAND# 4 E= -1.49897 WEIGHT= 0.2500000
> BAND# 5 E= 0.02466 WEIGHT= 0.2500000
> BAND# 6 E= 0.64700 WEIGHT= 0.2504040
> BAND# 7 E= 0.72336 WEIGHT= 0.2535309 close to EF larger w than
> below
> BAND# 8 E= 0.72336 WEIGHT= 0.2535309
> BAND# 9 E= 1.01544 WEIGHT=-0.0008899
> BAND# 10 E= 1.01544 WEIGHT=-0.0008899
> BAND# 1 E= -3.25364 WEIGHT= 0.1250000
> BAND# 2 E= -1.55117 WEIGHT= 0.1250000
> BAND# 3 E= -1.50157 WEIGHT= 0.1250000
> BAND# 4 E= -1.50157 WEIGHT= 0.1250000
> BAND# 5 E= 0.20974 WEIGHT= 0.1250000
> BAND# 6 E= 0.39818 WEIGHT= 0.1250000
> BAND# 7 E= 0.62467 WEIGHT= 0.1250000
> BAND# 8 E= 0.62467 WEIGHT= 0.1250000 all w constant
> BAND# 1 E= -3.25671 WEIGHT= 0.1875000
> BAND# 2 E= -1.52182 WEIGHT= 0.1875000
> BAND# 3 E= -1.50556 WEIGHT= 0.1875000
> BAND# 4 E= -1.50556 WEIGHT= 0.1875000
> BAND# 5 E= 0.03641 WEIGHT= 0.1875000
> BAND# 6 E= 0.58861 WEIGHT= 0.1879710
> BAND# 7 E= 0.80969 WEIGHT= 0.1865482
> BAND# 8 E= 0.83200 WEIGHT= 0.1019824
> BAND# 9 E= 0.83200 WEIGHT= 0.1019824
> BAND# 1 E= -3.25227 WEIGHT= 0.7500000
> BAND# 2 E= -1.54015 WEIGHT= 0.7500000
> BAND# 3 E= -1.51595 WEIGHT= 0.7500000
> BAND# 4 E= -1.50813 WEIGHT= 0.7500000
> BAND# 5 E= 0.13902 WEIGHT= 0.7500000
> BAND# 6 E= 0.52475 WEIGHT= 0.7500000
> BAND# 7 E= 0.63523 WEIGHT= 0.7500000
> BAND# 8 E= 0.71248 WEIGHT= 0.7500000
> BAND# 9 E= 0.98758 WEIGHT=-0.0075898
> BAND# 1 E= -3.25371 WEIGHT= 0.3750000
> BAND# 2 E= -1.53522 WEIGHT= 0.3750000
> BAND# 3 E= -1.51754 WEIGHT= 0.3750000
> BAND# 4 E= -1.50160 WEIGHT= 0.3750000
> BAND# 5 E= 0.13833 WEIGHT= 0.3750000
> BAND# 6 E= 0.51271 WEIGHT= 0.3750000
> BAND# 7 E= 0.64842 WEIGHT= 0.3750000
> BAND# 8 E= 0.65307 WEIGHT= 0.3750000
> BAND# 9 E= 1.04897 WEIGHT=-0.0022389
> BAND# 1 E= -3.25089 WEIGHT= 0.0937500
> BAND# 2 E= -1.54388 WEIGHT= 0.0937500
> BAND# 3 E= -1.51460 WEIGHT= 0.0937500
> BAND# 4 E= -1.51460 WEIGHT= 0.0937500
> BAND# 5 E= 0.08511 WEIGHT= 0.0937500
> BAND# 6 E= 0.60765 WEIGHT= 0.0937500
> BAND# 7 E= 0.72329 WEIGHT= 0.0937500
> BAND# 8 E= 0.86574 WEIGHT= 0.0492509
> BAND# 9 E= 0.86574 WEIGHT= 0.0492509
> BAND# 1 E= -3.25084 WEIGHT= 0.1875000
> BAND# 2 E= -1.52943 WEIGHT= 0.1875000
> BAND# 3 E= -1.52943 WEIGHT= 0.1875000
> BAND# 4 E= -1.51581 WEIGHT= 0.1875000
> BAND# 5 E= 0.13981 WEIGHT= 0.1875000
> BAND# 6 E= 0.61914 WEIGHT= 0.1875000
> BAND# 7 E= 0.61914 WEIGHT= 0.1875000
> BAND# 8 E= 0.64556 WEIGHT= 0.1875000
> BAND# 9 E= 1.09991 WEIGHT=-0.0000029
> BAND# 10 E= 1.09991 WEIGHT=-0.0000029
>
>
>
> Am 10.12.2010 14:16, schrieb Bin Shao:
>
>> 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 <mailto: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>
>> <mailto: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>> <mailto:
>> binshao1118 at gmail.com
>>
>> <mailto:binshao1118 at gmail.com> <mailto: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 <mailto:
>> blaha at theochem.tuwien.ac.at> <mailto:blaha at theochem.tuwien.ac.at <mailto:
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>>
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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>
>> <mailto: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 <mailto: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 <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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