Using VASP to calculate the density of state for fcc Ge.

[duantianli]

i used vasp to calculate the density of state for fcc Ge. first, i use the self consistent calculation to get the CHGCAR. Then i do the non-sefconsistent calculation. the follwing are the INCAR and POSCAR.

INCAR file

General;
SYSTEM=fcc Ge
ISTART=1
ICHARGE=11
ENCUT=240
NELM=200
NELMDL=10
EDIFF=1E-04
EDIFFG=-0.02
IBRION=2
NSW=50
LORBIT=10
ISMEAR=-5; SIGMA=0.1
ISIF=2
PREC=Accurate

POSCAR file

Ge
2.82875
0 1 1
1 0 1
1 1 0
2 ! There are two atoms in the primary cell
Direct
0 0 0
0.25 0.25 0.25


After the caculation, i have got the DOSCAR.

Then i used the slit_dos program to split the DOSCAR in to DOS0, DOS1,DOS2. however, the dos in DOS0 unit is  State/eV.unit cell, while dos in DOS1 and DOS2 are �State/eV.atom.

my question is: how to change two unit in the same format?

[CMG]

multiply/divide by the total number of atom/unit cell, in your case, 2

[duantianli]

I have tried. However, the magnitude of partial DOS is still larger than the total DOS. The follwing is the split_dos file:



Split_dos file

#!/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


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



<span class='smallblacktext'>[ Edited Sat Apr 30 2011, 04:42AM ]</span>