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Boundary in the DOS calculations has been changed (PostProcess). #426

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Merged
davidbowler merged 2 commits into from
Feb 6, 2026
Merged

Boundary in the DOS calculations has been changed (PostProcess). #426

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825908f
Boundary in the DOS calculations has been changed (PostProcess).
tsuyoshi38 Feb 5, 2026
edbe8c3
Adjust default sigma for DOS
davidbowler Feb 6, 2026
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4 changes: 2 additions & 2 deletions tools/PostProcessing/process_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -339,8 +339,8 @@ subroutine process_dos
if(six*sigma_DOS < dE_DOS) write(*,fmt='(4x,"Sigma is much less than bin size: this may cause errors")')
end if
! Adjust limits to allow full peak to be seen
E_DOS_min = E_DOS_min - four*sigma_DOS
E_DOS_max = E_DOS_max + four*sigma_DOS
E_DOS_min = E_DOS_min + four*sigma_DOS
E_DOS_max = E_DOS_max - four*sigma_DOS
! Recalculate dE_DOS now that we've broadened it
dE_DOS = (E_DOS_max - E_DOS_min)/real(n_DOS-1,double)
write(*,fmt='(2x,"Dividing DOS into ",i5," bins of width ",f12.6," Ha")') n_DOS, dE_DOS
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4 changes: 2 additions & 2 deletions tools/PostProcessing/read_module.f90
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Expand Up @@ -272,7 +272,7 @@ subroutine read_input
! Add flag for window relative to Fermi level
E_DOS_min = fdf_double('Process.min_DOS_E',E_wf_min)
E_DOS_max = fdf_double('Process.max_DOS_E',E_wf_max)
sigma_DOS = fdf_double('Process.sigma_DOS',zero) ! Adjust to minimum of 4*energy spacing
sigma_DOS = fdf_double('Process.sigma_DOS',0.001_double) ! Better than adaptive
n_DOS = fdf_integer('Process.n_DOS',1001)
flag_total_iDOS = fdf_boolean('Process.TotalIntegratedDOS',.false.)
if(i_job==7) then
Expand Down Expand Up @@ -478,7 +478,7 @@ subroutine read_eigenvalues
write(*,fmt='(4x,"Fermi level: ",f12.5," Ha (=",f10.3," eV)")') efermi(1), efermi(1)*HaToeV
else
read(17,fmt='(a6,2f18.10)') str,efermi(1), efermi(2)
write(*,fmt='(4x,"Fermi levels: ",2f12.5," Ha (=",2f10.3" eV)")') efermi, efermi*HaToeV
write(*,fmt='(4x,"Fermi levels: ",2f12.5," Ha (=",2f10.3," eV)")') efermi, efermi*HaToeV
end if
read(17,*) str
! Allocate memory
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