diff --git a/tools/PostProcessing/process_module.f90 b/tools/PostProcessing/process_module.f90 index 17fdb09e..80b413b3 100644 --- a/tools/PostProcessing/process_module.f90 +++ b/tools/PostProcessing/process_module.f90 @@ -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 diff --git a/tools/PostProcessing/read_module.f90 b/tools/PostProcessing/read_module.f90 index 6f82c58d..1f419359 100644 --- a/tools/PostProcessing/read_module.f90 +++ b/tools/PostProcessing/read_module.f90 @@ -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 @@ -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