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fly_elephan银虫 (小有名气)
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vasp计算结果处理态密度要用到的程序 已有7人参与
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在材料电学特性的研究中，能带和态密度是我们最关心的，下面的这个程序可以用于vasp计算结果的处理，可以分离出总态密度和分态密度，这个程序是我们研究所用了很久的，绝对没问题，有资源大家共享，欢迎下载。 #! /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=~/tzyy/AlP/swnt10 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 |
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哥是传说2楼2011-05-30 11:01:16
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