From 8b4abff6ad3fd35aed56ffcd935ddaaaf598027d Mon Sep 17 00:00:00 2001 From: "S.Rost" Date: Fri, 10 Aug 2018 18:49:19 +0200 Subject: [PATCH] corrected unfold band output - taking into account fermi energy --- init/unfoldBandKPTS.f90 | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/init/unfoldBandKPTS.f90 b/init/unfoldBandKPTS.f90 index dd5fcc1a..3c765165 100644 --- a/init/unfoldBandKPTS.f90 +++ b/init/unfoldBandKPTS.f90 @@ -454,6 +454,7 @@ CONTAINS WRITE (27,*) 'color1(x)=0.3+x/2.4' WRITE (27,*) 'size2(x)=0.35*(1-x**(0.01))' WRITE (27,*) 'color2(x)=1.15*(x-1)' + WRITE (27,*) 'e_f=0.000000 #fermi energy is already corrected when using hdf5' WRITE (27,911) d(nosyp)+0.00001,achar(92) IF (input%jspins == 2) THEN WRITE (27,912) achar(92) @@ -475,10 +476,10 @@ CONTAINS 909 FORMAT (' "',a1,'"',f9.5,' )') 910 FORMAT ('set ytics -8,2,4') 911 FORMAT ('plot [0:',f9.5,'] [-9:5] ',a) - 912 FORMAT ('"bands_sc.2" using 1:($2-6.00):(size1($3)):(color1($3)) w p pt 7 ps variable lc palette, ',a) - 916 FORMAT ('"bands_sc.2" using 1:($2-6.00):(size2($3)):(color2($3)) w p pt 7 ps variable lc palette,',a) - 913 FORMAT ('"bands_sc.1" using 1:($2-6.00):(size1($3)):(color1($3)) w p pt 7 ps variable lc palette, ',a) - 915 FORMAT ('"bands_sc.1" using 1:($2-6.00):(size2($3)):(color2($3)) w p pt 7 ps variable lc palette') + 912 FORMAT ('"bands_sc.2" using 1:($2-e_f):(size1($3)):(color1($3)) w p pt 7 ps variable lc palette, ',a) + 916 FORMAT ('"bands_sc.2" using 1:($2-e_f):(size2($3)):(color2($3)) w p pt 7 ps variable lc palette,',a) + 913 FORMAT ('"bands_sc.1" using 1:($2-e_f):(size1($3)):(color1($3)) w p pt 7 ps variable lc palette, ',a) + 915 FORMAT ('"bands_sc.1" using 1:($2-e_f):(size2($3)):(color2($3)) w p pt 7 ps variable lc palette') 914 FORMAT ('set label "',a1,'" at ',f9.5,', -9.65 center font "Symbol,20"') END SUBROUTINE write_gnu_sc END MODULE m_unfold_band_kpts -- 2.24.1