[Wien] [SPAM?] Re: same k vector, different eigenvectors

[Peter Blaha]

Hi,

In essence, it seems unproblematic.

I don't think that the usage of the momentum matrix elements is 
invalidated by these observations. These phases must cancel out somewhere.

I know from the mstar code, which uses them, that it is fine.

I don't know about transverse conductivity.

For Berry phases we use the Berrypi module, which uses matrix elements 
from w2wannier.

Regards
Peter Blaha

Am 26.04.2023 um 11:11 schrieb 曹迎迎:
> Dear Prof. Blaha,
> 
>    Thank you for your prompt reply.
> 
>    I currently use ifort + mkl (composer_se_2013.0.079).
> 
> The difference between the two momentum matrices is in the same order of 
> magnitude as the momentum matrix itself, so it does not seem like noise. 
> The momentum matrix for 2-kpt case is as follows:
> 
> ...
> 
>     KP:     1 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101
> 
>   1  1  2.250347E-16  5.044130E-19  1.784245E-16 -5.197770E-19  
> 1.112087E-15 -3.976961E-18    0.00000000
>   1  2 -7.138923E-17 -1.592665E-17 -2.366714E-17  3.086282E-17 
> -2.926389E-17  4.154997E-17    0.19969467
>   1  3  3.840733E-01  1.521339E-01  1.521339E-01 -3.840733E-01  
> 6.435560E-13 -6.350574E-13    2.43558099
>   1  4 -3.607201E-13 -3.502108E-13 -8.289942E-13 -8.124813E-13  
> 4.113744E-01  3.991154E-01    2.46843878
>   1  5  2.049534E-01 -3.719653E-01  3.719653E-01  2.049534E-01  
> 9.441647E-13  1.008950E-13    2.52112809
>   1  6 -1.015254E-13 -9.906789E-14 -2.730212E-13 -2.625597E-13  
> 1.258610E-01  1.221065E-01    2.65672779
> ...,
> 
> while the one for 101-kpt case is
> 
> ...
> 
>     KP:     4 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101
>   1  1  3.804507E-16  1.545496E-19  3.073192E-16 -1.485961E-19 
> -1.441558E-15 -8.622593E-20    0.00000000
>   1  2 -9.188564E-17  1.787862E-17 -1.536060E-16 -2.111259E-17  
> 7.786885E-18  3.037665E-17    0.19969467
>   1  3  6.091761E-04  4.131061E-01  4.131061E-01 -6.091761E-04  
> 1.374420E-12  1.209410E-12    2.43558099
>   1  4 -1.420821E-12  8.882743E-13 -1.590622E-12  9.956160E-13  
> 4.859826E-01 -3.038798E-01    2.46843878
>   1  5 -3.935275E-01  1.596876E-01 -1.596876E-01 -3.935275E-01 
> -1.655225E-12 -7.933061E-13    2.52112809
>   1  6 -4.270845E-13  2.667982E-13 -4.438459E-13  2.776656E-13  
> 1.486812E-01 -9.297802E-02    2.65672779
> ....
> 
>   However, it appears that the symmetrized squared momentum matrix 
> elements do have only numerical noise. They are:
> 
> ...
> 
>     KP:     1 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101
> 
>        1   1 0.412382E-31 0.412382E-31 0.123675E-29 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   2 0.343136E-32 0.343136E-32 0.258278E-32 
> 0.000000E+00-0.106911E-49 0.000000E+00
>        1   3 0.170657E+00 0.170657E+00 0.817462E-24 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   4 0.800062E-24 0.800062E-24 0.328522E+00 
> 0.000000E+00-0.315544E-29 0.000000E+00
>        1   5 0.180364E+00 0.180364E+00 0.901627E-24 0.000000E+00 
> 0.157772E-29 0.000000E+00
>        1   6 0.818000E-25 0.818000E-25 0.307510E-01 0.000000E+00 
> 0.000000E+00 0.000000E+00
> ...
> 
> and
> 
> ...
> 
>     KP:     4 NEMIN NEMAX :     1   28 dE: -10.0   3.0 K:       101
> 
>        1   1 0.119594E-30 0.119594E-30 0.207809E-29 0.000000E+00 
> 0.547382E-47 0.000000E+00
>        1   2 0.164016E-31 0.164016E-31 0.983377E-33 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   3 0.170657E+00 0.170657E+00 0.335170E-23 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   4 0.316455E-23 0.316455E-23 0.328522E+00 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   5 0.180364E+00 0.180364E+00 0.336911E-23 0.000000E+00 
> 0.000000E+00 0.000000E+00
>        1   6 0.263840E-24 0.263840E-24 0.307510E-01 0.000000E+00 
> 0.000000E+00 0.000000E+00
> ....
> 
> I am wondering if this means that i can't calculate the transverse 
> conductivity and Berry curvature from the momentum matrix output by OPTIC?
> 
>    Thank you for your response and support. I look forward to hearing 
> back from you soon.
> 
> 
> Best regards,
> 
> Yingying Cao
> 
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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