[交流] 【求助】VASP计算能带的数据处理与作图 已有2人参与

我用VASP计算了能带，用脚本vaspbnd处理后得到vaspbndup.dat和vaspbnddn.dat，用Origin作图后发现:几条能带的部分数据互换了！如下图蓝色、红色和粉色的曲线！红色的中部应该是向上上去的，结果向下凹了，正好那部分应该是粉色的。检查了脚本vaspbnd处理的数据文件vaspbndup.dat，其数据是和outcar以及EIGENVAL的结果对应的！如何调整让同一能带的数据在同一列？不想手工移动数据！！请问有没有其他脚本处理后不会出现这种情况？ 附脚本vaspbnd内容： #! /bin/bash #Writted by N.C.Arlonne #Modified by Zhao Jian-Hua,2010/04/15 #Time: 2008/04/05 1:49 echo "Writted by N.C.Arlonne" echo "Modified by Zhao Jian-Hua，2010/04/15" #echo "how many nbands?" #read nband if [ -d BAND ] then rm -rf BAND fi mkdir BAND #--------------- Required variable global start -----------------# #rm OUTCARtmp eig=EIGENVAL outcar=OUTCAR spin=$(sed -n '1 p' $eig|awk '{print $4}') nband=$(sed -n '6 p' $eig|awk '{print $3}') npoint=$(sed -n '6 p' $eig|awk '{print $2}') export efermi=$(grep E-fermi OUTCAR|awk '{print $3}') awk '{print NR, $0}' $outcar>>OUTCARtmp tmpoutcar=OUTCARtmp #efermi=$(grep E-fermi OUTCAR|awk '{print $3}') echo "E-Fermi:" $efermi #-------------- Required global variable end ------------------# #========================== Main start ===============================# if [ "$spin" -eq 1 ];then echo "calculation is non-spin"  #---- Non-spin split OUTCAR start ---# start=$(grep "k-point   1 :" $tmpoutcar|awk '{printf $1}') if [ "$npoint" -ge 10 -a "$npoint" -lt 100 ];then endp=$(grep "k-point  $npoint :" $tmpoutcar|awk '{printf $1}') elif [ "$npoint" -ge 100 ];then endp=$(grep "k-point $npoint :" $tmpoutcar|awk '{printf $1}') else endp=$(grep "k-point   $npoint :" $tmpoutcar|awk '{printf $1}') fi end=$(($endp+$nband+1)) sed -n ''$start','$end' p' $tmpoutcar>>OUTCARn #echo "fermi?" #read efermi awk '/k-point/{ printf "%d\t",$3 getline for (i=1;i<='$nband';i++) { getline printf "%8.4f\t",$3-'$efermi' } printf "\n"}' OUTCARn>>BAND/vaspbnd.dat rm OUTCARn #-------------------- Non-spin split OUTCAR end ---------------#     else echo "calculation is spin-polarize" #--- Spin-up split OUTCAR start ---# startup=$(grep "spin component 1" $tmpoutcar|head -1|awk '{printf $1}') endup=$(grep "spin component 2" $tmpoutcar|head -1|awk '{printf $1}') #endup=$(($endupp+$nband+1)) sed -n ''$startup','$endup' p' $tmpoutcar>>OUTCARup #echo "fermi?" #read efermi awk '/k-point/{ printf "%d\t",$3 getline for (i=1;i<='$nband';i++) { getline printf "%8.4f\t",$3} printf "\n"}' OUTCARup>>BAND/vaspbndup.dat #rm OUTCARup #printf "%8.4f\t",$3 - '$efermi' } #-------------------- Spin-up split OUTCAR end ---------------# #-------------------- Spin-dn split OUTCAR start ---------------# startdn=$(grep "spin component 2" $tmpoutcar|tail -1|awk '{printf $1}') enddn=$(grep "aborting loop" $tmpoutcar|awk '{printf $1}') #enddn=$(($enddnp+$nband+1)) sed -n ''$startdn','$enddn' p' $tmpoutcar>>OUTCARdn awk '/k-point/{ printf "%d\t",$3 getline for (j=1;j<='$nband';j++) { getline printf "%8.4f\t",$3} printf "\n"}' OUTCARdn>>BAND/vaspbnddn.dat #rm OUTCARdn fi        #------------- Spin-dn split OUTCAR end ---------------# #rm OUTCARtmp exit 0 #========================== Main end ===============================# [ Last edited by zhjh888888 on 2010-4-21 at 11:16 ]

回复此楼