Wrong calculated number of electron for some simulations
Some calculations give the following error message
RuntimeError:
The number of electron obtained from the DFT calculations is different
than the expected number of electrons. You should check your DFT calculations
occupations?
mo_occ: [[[2.00e+00 2.00e+00 2.00e+00 1.99e+00 2.29e-02 1.53e-03 9.89e-07 1.21e-07 6.72e-08 1.50e-08 2.65e-09 8.40e-13 3.15e-14 3.74e-16 1.45e-16 2.48e-18 4.61e-24 8.99e-25 1.11e-25 1.95e-27 6.11e-28 4.87e-39 0.00e+00]]]
telec: 0.03
nelec expected: [8]
nelec(occ): [8.01]
Fermi guess: -0.07306779799747404
Fermi: -0.07618883123373855
E_n: [[[-0.89 -0.46 -0.31 -0.24 0.06 0.14 0.36 0.42 0.44 0.49 0.54 0.78 0.88 1.01 1.04 1.16 1.56 1.61 1.67 1.79 1.82 2.59 3.47]]]
The origin of this error is related to the DFT calculations, however, it is not yet clear what exactly is the issue.
See test share/failing_tests/test_0049_high_telec.py
for an example of such calculations.