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Added fermi_offset to Emin and Emax in sub:tersoff_hamann.

This commit is contained in:
ayakon 2023-07-18 16:21:39 +09:00
parent 63fa156ebe
commit 520d989a6b
1 changed files with 8 additions and 5 deletions
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13
tools/PostProcessing/stm_module.f90
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@ -321,7 +321,7 @@ contains
use datatypes
use numbers
use local, ONLY: nkp, wtk, efermi, current, nptsx, nptsy, nptsz, eigenvalues, stm_bias, &
use local, ONLY: nkp, wtk, efermi, current, nptsx, nptsy, nptsz, eigenvalues, stm_bias, fermi_offset, &
n_bands_total, root_file, grid_z, band_full_to_active
use output, ONLY: write_dx_density, write_cube, write_dx_coords
use global_module, only : nspin
@ -348,16 +348,19 @@ contains
call set_prefac_real(9)
allocate(current(nptsx,nptsy,nptsz))
allocate(psi(nptsx,nptsy,nptsz))
fermi_offset = fermi_offset/HaToeV ! default of fermi_offset is zero
if(stm_bias<0) then
Emin = stm_bias/HaToeV + Efermi
Emax = Efermi
Emin = stm_bias/HaToeV + Efermi + fermi_offset
Emax = Efermi + fermi_offset
else
Emin = Efermi
Emax = stm_bias/HaToeV + Efermi
Emin = Efermi + fermi_offset
Emax = stm_bias/HaToeV + Efermi + fermi_offset
end if
if(nspin==1) then
write(*,fmt='(2x,"Including bands between ",f7.3," and ",f7.3," eV")') Emin(1)*HaToeV, Emax(1)*HaToeV
end if
current = zero
do ispin=1,nspin
do band=1,n_bands_total