When cloning the project you need to use
git clone --recursive
so that the submodules are cloned aswell.
Simple Tight-binding
When cloning the project you need to use
git clone --recursive
so that the submodules are cloned aswell.
Shift Brillouinzone, such that high-symmetry points do not lie on integration border any more. Afterwards you can shift back for plotting purposeses.
As of now all units are in atomic units. This should be replaced by the input units
After the first section there is a jump in the k-path.
0.00000E+00 0.00000E+00 0.00000E+00 5.23599E-01 9.06900E-01 0.00000E+00 1.39626E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 <--- here 6.98132E-01 1.20920E+00 0.00000E+00 3.49066E-01 6.04600E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
It seems the formular:
dM/d\mu = - C /(2 PI c)
isn't fullfilled.
and then think about where to do the del_H = 0
If necesseary using HDF5
especially in linspace
Right now the Eigenenergies and Eigenvectors for the whole k-space are calculated for every E-point in the DOS calculation. This is very slow and can be improved, if the nesting is switched:
for k-points:
calc Ham(K)
for E points:
do stuff
rather than
for E-points:
for k-points:
calc Ham(k)
do stuff
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