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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