[Pw_forum] Two Fermi energies

Ary Junior aryjunior at gmail.com
Fri Sep 18 23:07:29 CEST 2015


I'm using the variable starting_magnetization(#) instead of
tot_magnetization in a spin-polarized calculation (nspin = 2), with
smearing and degauss > 0.0 (lgauss is .true.)... The result is that for
some starting magnetization values, there are more bands occupied with spin
up than spin down, with partial occupations at the top of the valence
band... In that case, I was expecting to see the values of the variables
ef_up and ef_dw in the output, instead of only the value of the variable

My question is: why in the file PW/src/input.f90 the variable
two_fermi_energies is .true. only if tot_magnetization /= -1._DP? In the
calculation described above, the subroutine weights (PW/src/weights.f90)
calls the subroutine gweights (PW/src/gweights.f90) only once, and the
variable ef is set with the bisection method implemented in the file
PW/src/efermig.f90.... Shouldn't it call gweights twice for ef_up and ef_dw?

Thank you very much!

Ary Ferreira

CNPq postdoctoral fellow
TU München

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