[交流] 【求助】用split_dos，提示OUTCAR不存在 已有2人参与

gleerat@gleerat-desktop:~/vasp/Si$ sh split_dos
[: 84: -a: unexpected operator
The OUTCAR does not exist, we set the Fermi level to 0
assume an unpolarized calculation, and RWIGS not set
split_dos: 96: split_dos/vp: not found
7 307
0 7 307

#!/bin/ksh
# Script to break the VASP DOSCAR file into segments for
# each atomic site.
# JMS NRL 5/0/02
# Modified to also align the Fermi level from the ground state
# to E=0.0 # JMS NRL 6/19/02
# Executables reside here
#BIN=~/bin
# GH: replace this so that it looks for vp in the same directory as this script
EXE=$0 BIN=${EXE%/*}
  if [ $# -ne 0 ]; then
        echo "Usage: split_dos"
        exit 2
fi
# Script to split the DOSCAR file into the atomic
# projections labeled by atom number
dosfile=DOSCAR
outfile=OUTCAR
infile=INCAR
# Token for splitting the files
token=$(sed -n '6 p' $dosfile | awk '{print $1}')
# Number of points
nl=$(sed -n '6 p' $dosfile | awk '{print $3}')
# Number of atoms
natom=$(sed -n '1 p' $dosfile | awk '{print $1}')
# Get the Fermi level if the OUTCAR file is present,
# else we set it to zero.
if [ -a $outfile ]; then     
echo "The" $outfile "exists, we use it to get the Fermi level,"
     echo "the RWIGS tag and the number of spins."
     efermi=$(grep "E-fermi" $outfile | tail -1 | awk '{print $3}')
     echo "Fermi level:" $efermi
     nspin=$(grep "ISPIN" $outfile | tail -1 | awk '{print $3}')
     if [ $nspin -eq 2 ]; then
        echo "Spin polarized calculation"
    else
        echo "Unpolarized calculation"
     fi
# 2.a
#JMS 2/3/03 Modified to accept specification by LORBIT token.
#lorbit=$(grep "LORBIT" $outfile | tail -1 | awk '{print $3}')
     if [ $lorbit -ge 10 ]; then
         echo "LORBIT > 10"
         echo "WARNING: not completely test for vasp.4.*"
        echo "Use at your own risk. Please check results for consistency."
        form=1
     else
# 2.a
        rwigs=$(grep "RWIGS" $outfile | tail -1 | awk '{print $3}' | sed 's/\.//g')
        if [ $rwigs -eq -100 ]; then
            echo "RWIGS token not set"
            form=0
        else
            echo "RWIGS token set"
            form=1
        fi
# 2.a
     fi
# 2.a
  else
     echo "The" $outfile "does not exist, we set the Fermi level to 0"
     echo "assume an unpolarized calculation, and RWIGS not set"
     form=0
     nspin=1
     efermi=0.0
fi
# If the outcar file is not present and you wish to set something by hand
# you should do it here. Uncomment the tokens below and set them by hand.
#efermi=2.255
#form=
#nspin=   
# Get the atomic coordinates
$BIN/vp >| tmp.dat
tail -$natom tmp.dat | awk '{printf "%s %12.8f %12.8f %12.8f \n", "#", $2, $3, $4}' >| tmp.dat2
# Total is first DOS
if [ $form -eq 0 ]; then i=0
else i=0
fi
   start=7
end=$((start+nl-1))
echo $start $end
#exit 0
rm -f DOS0
if [ $form -eq 1 ]; then
      while [ $i -le $natom ]; do
              echo $i $start $end
          if [ $i -gt 0 ]; then
            sed -n ''$i' p' tmp.dat2 >| DOS$i
        fi
          if [ $i -gt 0 ]; then
# Atomic projected DOS
            if [ $nspin -eq 2 ]; then
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5, $6, -1*$7}' >> DOS$i
            else
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, $3, $4 }' >> DOS$i
            fi
                          else
  # Total DOS
            if [ $nspin -eq 2 ]; then
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5 }' >> DOS$i
            else
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, $3 }' >> DOS$i
            fi
          fi
          start=$((end+2))
        end=$((start+nl-1))
        i=$((i+1))
     done
  else
      while [ $i -le 0 ]; do
              echo $i $start $end
          if [ $i -gt 0 ]; then
            sed -n ''$i' p' tmp.dat2 >| DOS$i
        fi
          if [ $i -gt 0 ]; then
# Atomic projected DOS
            if [ $nspin -eq 2 ]; then
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5, $6, -1*$7}' >> DOS$i
            else
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, $3, $4 }' >> DOS$i
            fi
                          else
# Total DOS
            if [ $nspin -eq 2 ]; then
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5 }' >> DOS$i
            else
                sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, $3 }' >> DOS$i
            fi
          fi         
start=$((end+2))
        end=$((start+nl-1))
        i=$((i+1))
     done
  fi
  exit 0