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aestimosolver / aestimo

Aestimo 1D Schrödinger-Poisson Solver
https://aestimosolver.github.io
GNU General Public License v3.0
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Aestimo does not work with the preset sample file #24

Closed MathieuPerrin closed 4 years ago

MathieuPerrin commented 4 years ago

Hello, I am only an occasional python programmer and I have some difficulties to get aestimo up and running. After writing to @sblisesivdin , he adviced me to post on GitHub, so here is the first problem I encountered.

I first tried running config.py and aestimo.py. aestimo complained that some parameters were missing in the preset sample file, which is sample_2qw_InGaN_GaN_vs_1ddcc.py. If I remember, it was meff_method and fermi_np_scheme, but maybe some other parameter. Thinking that it was some new features and that older sample files had not been updated for that, I changed the input file for sample_double_qw.py, which is also in the main directory and that worked better.

If I'm correct, maybe the first step would be to change the default sample file, and then to add a default configuration so that sample files only mention the differences with the default config. This would make the set of sample files easier to maintain in case of parameter change.

h-hebal commented 4 years ago

You can run the example file directly, it will override the config file setting, we will provide a sample file that include all settings although most of the example files are updated to all used settings that work with aetimo_eh.py solver.