vasp_tools/get_ks_levels

   1 #!/bin/bash
   2
   3 # get the kohn sham levels (plotted nicely)
   4
   5 # spin component 1
   6
   7 file=$1/OUTCAR
   8
   9 WUP=1.2
  10 WDOWN=1.8
  11 PS=2
  12 OPT=7
  13 UPT=4
  14
  15 if [ ! -f $file ]; then
  16         echo "no OUTCAR file found ..."
  17         exit
  18 fi
  19
  20 rm -f $1/ks_levels_*
  21
  22 center="0"
  23
  24 cntup=0
  25 echo $cntup > $1/temp_cu
  26 fup=0
  27 echo $fup > $1/temp_fu
  28 cntdown=0
  29 echo $cntdown > $1/temp_cd
  30 fdown=0
  31 echo $fdown > $1/temp_fd
  32
  33 # spin component 1
  34 startline=`grep -n spin\ component\ 1 $file | tail -1 | awk -F: '{ print $1 }'`
  35 echo -en "spin component 1 ($startline)... "
  36 sed -n "$startline,/spin component 2/p" $file | grep ^' '*[0-9] | \
  37         while read number energy occu; do
  38                 if [ "$occu" = "1.00000" ]; then
  39                 echo "0.18 $energy 0.1" >> $1/ks_levels_o
  40                 cntup=`cat $1/temp_cu`
  41                 ((cntup+=1))
  42                 echo $cntup > $1/temp_cu
  43                 elif [ "$occu" = "0.00000" ]; then
  44                 echo "0.18 $energy 0.1" >> $1/ks_levels_u
  45                 else
  46                 echo "0.18 $energy 0.1" >> $1/ks_levels_p
  47                 fup=`cat $1/temp_fu`
  48                 fup=`echo $fup $occu | awk '{ print $1+$2 }'`
  49                 echo $fup > $1/temp_fu
  50                 fi
  51         done
  52 echo "done"
  53
  54 # spin component 2
  55 startline=`grep -n spin\ component\ 2 $file | tail -1 | awk -F: '{ print $1 }'`
  56 echo -en "spin component 2 ($startline) ... "
  57 sed -n "$startline,/---/p" $file | grep ^' '*[0-9] | \
  58         while read number energy occu; do
  59                 if [ "$occu" = "1.00000" ]; then
  60                 echo "0.42 $energy 0.1" >> $1/ks_levels_o
  61                 cntdown=`cat $1/temp_cd`
  62                 ((cntdown+=1))
  63                 echo $cntdown > $1/temp_cd
  64                 elif [ "$occu" = "0.00000" ]; then
  65                         if [ "$center" = "0" ]; then
  66                                 echo -en "setting mid value -> $energy ... "
  67                                 center=$energy
  68                                 echo "$energy" > $1/temp_e
  69                         fi
  70                 echo "0.42 $energy 0.1" >> $1/ks_levels_u
  71                 else
  72                 echo "0.42 $energy 0.1" >> $1/ks_levels_p
  73                 fdown=`cat $1/temp_fd`
  74                 fdown=`echo $fdown $occu | awk '{ print $1+$2 }'`
  75                 echo $fdown > $1/temp_fd
  76                 fi
  77         done
  78 echo "done"
  79
  80 cntup=`cat $1/temp_cu`
  81 fup=`cat $1/temp_fu`
  82 cntdown=`cat $1/temp_cd`
  83 fdown=`cat $1/temp_fd`
  84 center=`cat $1/temp_e`
  85 yl=`echo $center $WDOWN | awk '{ print $1-$2 }'`
  86 yh=`echo $center $WUP | awk '{ print $1+$2 }'`
  87 fup=`awk -v var=$fup 'BEGIN{ printf"%0.f\n", var }'`
  88 fdown=`awk -v var=$fdown 'BEGIN{ printf"%0.f\n", var }'`
  89 ((cntup+=fup))
  90 ((cntdown+=fdown))
  91 ((difference=cntup-cntdown))
  92 echo "generating gnuplot file ($center, $yl, $yh, $ly) ..."
  93 cat > $1/ksl_plot.gpi <<!
  94 plot "ks_levels_o" w xerrorbars pt $OPT ps $PS t "", "ks_levels_u" w xerrorbars pt $UPT ps $PS t "", "ks_levels_p" w xerrorbars pt $OPT ps $PS t ""
  95 unset bars
  96 set ylabel "Kohn-Sham levels [eV]"
  97 set xrange [0:0.6]
  98 set yrange [$yl:$yh]
  99 set xlabel "Spin up / down"
 100 set format x ""
 101 set x2label "$cntup / $cntdown (Delta: $difference)"
 102 unset xtics
 103 set mytics 5
 104 set size ratio 3.0
 105 replot
 106 set term epslatex standalone color solid size 3.5,7
 107 set out "ksl.tex"
 108 replot
 109 !
 110
 111 cd $1
 112
 113 echo "running gnuplot and latex ..."
 114 gnuplot ksl_plot.gpi
 115 latex ksl
 116 dvips ksl
 117 gv ksl
 118
 119 cd ../..
 120
 121 echo "done"
 122 echo "file: $1/ksl.ps"
 123 echo