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General Questions and Answers / Half integer transmission in hdf5 file
« on: April 21, 2024, 06:55 »
Hello,
I conducted the transmission calculation for a bulk system and attempted to plot the transmission concerning k by parsing the hdf5 file. In this instance, I initiated the DFT calculation, incorporating Spin-Orbit Coupling and noncollinear magnetic moments. GGA method and SG15-SO pseudopotential. Subsequently, the transmission was calculated. Within the output hdf5 file, I observed that the transmission is delineated in the data tree as follows:
- TransmissionSpectrum_0
- transmission
- 0
- data
- 1
- data
- 2
- data
- 3
- data
For each 'data,' there is a 2D array. Two indices represent k points and energy, respectively.
However, two questions arise:
1. Is it correct that 0, 1, 2, 3 above represent the transmission of spin all, x, y, and z, respectively? Or do they represent spin all, y, z, and x? Or something else?
2. In the transmission->0->data, I noticed that the transmission plot matches the electron band structure well, which implies the validity of the result. However, I saw many half-integer transmissions, like 0.5, 1.5, 2.5, etc. It seems that each band only contributes 0.5 transmission channel rather than 1. So, I would like to inquire about the meaning of this dataset. Can I multiply it by 2 to get the right result?
Additionally, I attempted the transmission calculation without SOC, i.e., choosing just spin polarized. The transmission output in the hdf5 file is as follows:
- TransmissionSpectrum_0
- transmission
-0
- data
This time, there's no spin projection. But again, each band contributes only 1 transmission channel rather than 2 (for the two spin eigenstates). Again, what's the meaning of this data in hdf5, and can I just multiply by 2?
Thanks,
Kai
I conducted the transmission calculation for a bulk system and attempted to plot the transmission concerning k by parsing the hdf5 file. In this instance, I initiated the DFT calculation, incorporating Spin-Orbit Coupling and noncollinear magnetic moments. GGA method and SG15-SO pseudopotential. Subsequently, the transmission was calculated. Within the output hdf5 file, I observed that the transmission is delineated in the data tree as follows:
- TransmissionSpectrum_0
- transmission
- 0
- data
- 1
- data
- 2
- data
- 3
- data
For each 'data,' there is a 2D array. Two indices represent k points and energy, respectively.
However, two questions arise:
1. Is it correct that 0, 1, 2, 3 above represent the transmission of spin all, x, y, and z, respectively? Or do they represent spin all, y, z, and x? Or something else?
2. In the transmission->0->data, I noticed that the transmission plot matches the electron band structure well, which implies the validity of the result. However, I saw many half-integer transmissions, like 0.5, 1.5, 2.5, etc. It seems that each band only contributes 0.5 transmission channel rather than 1. So, I would like to inquire about the meaning of this dataset. Can I multiply it by 2 to get the right result?
Additionally, I attempted the transmission calculation without SOC, i.e., choosing just spin polarized. The transmission output in the hdf5 file is as follows:
- TransmissionSpectrum_0
- transmission
-0
- data
This time, there's no spin projection. But again, each band contributes only 1 transmission channel rather than 2 (for the two spin eigenstates). Again, what's the meaning of this data in hdf5, and can I just multiply by 2?
Thanks,
Kai