在学习画态密度图，网上找了一个处理DOSCAR的脚本split_dos，官方提供的，应该用得不少。
我在执行时显示
WARNING: not completely test for vasp.4.*
Use at you  own risk. Please check results for consistency
 
没看懂
 
 
附我下的split_dos
#!/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=~/vasp/vasp.4.6
 
 
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
$BIN/vasp >| tmp.dat
tail -$natom tmp.dat | awk '{printf "%s .8f .8f .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 ".8f .8f .8f .8f .8f .8f .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 ".8f .8f .8f .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 ".8f .8f .8f .8f .8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5 }' >> DOS$i
        else
        sed -n ''$start','$end' p' $dosfile | awk '{printf ".8f .8f .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 ".8f .8f .8f .8f .8f .8f .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 ".8f .8f .8f .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 ".8f .8f .8f .8f .8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5 }' >> DOS$i
        else
        sed -n ''$start','$end' p' $dosfile | awk '{printf ".8f .8f .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