Comments (13)
Hello Wuliji,
Sure - I'll take a look. Could you share your input files and the Jupyter Notebook / code you are using, telling me on which line(s) you don't get the result you expect?
Lucy
from effmass.
OK, thanks very much. I will send them to you by email just for a moment.
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from effmass.
Of course, thank you so much. #
emass_calc.txt
from effmass.
My problem is how to get the information of the more flatter band (at the right side of segment2 in the picture above). I have tried to alter the parameters of "extrema_search_depth" and "energy_range", but it didn't work. If you can teach me how to handle it, I'll be very grateful to you.
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Hello @wulijixxx I think the problem might be because you have the same kpoint repeated at each of the special points in k-space (0.5,0,0 and 0,0,0 and 0,0,0.5 and 0.5,0,0.5). Ideally the code would handle this but I haven't got time in the next couple of weeks to sort it out. A workaround might be to manually remove the repeateddata.kpoints
and corresponging data.energies
and data.occupancies
, and to decrease the value of data.number_of_kpoints
(or re-run the DFT without the extra kpoints if it's not an expensive calc!). Hopefully the generate_segments
will find your segments then...let me know how it goes. Apologies I don't have time to adjust the code now.
from effmass.
OK. I will have a try. Thanks a lot.
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@wulijixxx I have just remembered that I added an optional argument to the extrema.generate_segments function. It allows you to manually set an extrema point (specifiying the band index and kpoint index). You can use this to get information about the flatter band. The documentation is here: https://effmass.readthedocs.io/en/latest/extrema.html#effmass.extrema.generate_segments .
If it is not working as expected please let me know.
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from effmass.
Hi @wulijixxx how are you getting on? Is the issue fixed?
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Hello, I have a problem when using effmass to calculate effective mass of my DFT data. effmass cant determine CBM in band structure and as a result there is no effective mass calculation for CBM. Here I attached the result of effmass calculation. can you help me with this problem?
Thank you
from effmass.
@heessaamm just re-visiting this issue. I think the problem might be with the fermi energy of the system. If the fermi level is incorrect (too high) it will not find any minima below it. You can manually set the fermi level in Settings
with Settings.fermi_energy
.
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Related Issues (20)
- FHI-aims: IndexError: list index out of range HOT 10
- AssertionError HOT 3
- FHI-AIMS: ValueError HOT 6
- Extracting effective masses just for specific directions on VB and CB in a specific range on x-axis HOT 8
- Version number is hard-coded in welcome message HOT 1
- inconsistent segments HOT 3
- Assertion Error HOT 3
- Compatability with BandUP HOT 1
- Segment selection HOT 4
- effmass
- bk option in effective mass HOT 1
- info file output by Octopus HOT 2
- Refactor the `extrema` module
- Improve label placement in output plots
- Improve warning messages
- Automatic linting
- IndexError: list index out of range with FHI-aims HOT 2
- how to efficiently select the input parameters for the targeted bands HOT 2
- Effective masses undetectable in a command line? HOT 1
- Error while reading data from the location folder
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