Dear Alex,
I am trying to calculate the scattering rates for a 2D (monolayer) system. As you know, in a 2D system full relaxation has no meaning due to the presence of large vacuum. Therefore, the deformation potential calculated using “amset deform” probably have ecountered something wrong, although the deformation.h5 file was generated successfully. My questions are following-
- What are the checks that need to be done on the generated deformation.h5 file before feeding it into further calcualtions and how the checks are done
- What can be the appropriate approach to calculate the deformation potential of a 2D system
Any suggestions in this regard will be very helpful. A section of the amset.log file is attached for your kind perusal. The deformation.h5 file is also attached.
deformation.h5 (338.2 KB)
Filling scattering rates [s⁻¹] outside FD cutoffs with:
conc [cm-3] temp [K] IMP ADP POP
-4.99e+19 200.0 1.79e+13 inf 5.54e+11
-4.99e+19 250.0 1.92e+13 inf 6.27e+11
-4.99e+19 300.0 2.05e+13 inf 7.05e+11
-4.99e+19 350.0 2.18e+13 inf 7.87e+11
-4.99e+19 400.0 2.30e+13 inf 8.72e+11
-4.99e+19 450.0 2.42e+13 inf 9.59e+11
-4.99e+19 500.0 2.53e+13 inf 1.05e+12
-4.99e+19 550.0 2.64e+13 inf 1.14e+12
-4.99e+19 600.0 2.74e+13 inf 1.23e+12
-4.99e+19 650.0 2.84e+13 inf 1.32e+12
-4.99e+19 700.0 2.93e+13 inf 1.41e+12
-4.99e+19 750.0 3.01e+13 inf 1.50e+12
-4.99e+19 800.0 3.10e+13 inf 1.60e+12
-4.99e+19 850.0 3.18e+13 inf 1.69e+12
-4.99e+19 900.0 3.25e+13 inf 1.78e+12
4.99e+19 200.0 1.14e+13 inf 5.54e+11
4.99e+19 250.0 1.33e+13 inf 6.27e+11
4.99e+19 300.0 1.52e+13 inf 7.06e+11
4.99e+19 350.0 1.69e+13 inf 7.88e+11
4.99e+19 400.0 1.86e+13 inf 8.73e+11
4.99e+19 450.0 2.03e+13 inf 9.60e+11
4.99e+19 500.0 2.18e+13 inf 1.05e+12
4.99e+19 550.0 2.33e+13 inf 1.14e+12
4.99e+19 600.0 2.47e+13 inf 1.23e+12
4.99e+19 650.0 2.60e+13 inf 1.32e+12
4.99e+19 700.0 2.72e+13 inf 1.41e+12
4.99e+19 750.0 2.84e+13 inf 1.50e+12
4.99e+19 800.0 2.96e+13 inf 1.60e+12
4.99e+19 850.0 3.06e+13 inf 1.69e+12
4.99e+19 900.0 3.16e+13 inf 1.78e+12