vasp结构优化脚本

#!/bin/bash

for dir in $(ls)
do

  if [ -d $dir ]; then
     echo  -e "${dir}  \c"
     cd $dir
     cat OUTCAR | grep "energy  without entropy=" | tail -n 1 | awk '{print $4}'
     cd ..
  fi

done

#!/bin/bash
for dir in 0.9990 0.9992 0.9994 0.9996 0.9998 1.0000 1.0002 1.0004 1.0006 1.0008 1.0010
    do
    a=$(echo "scale=10;${dir}*2.9217000008" | bc)
        b=`echo "${dir}*2.8563001156" | bc`
        c=`echo "${dir}*14.000000000" | bc`


        mkdir ${dir}
        cp INCAR POTCAR KPOINTS ${dir}
        cd ${dir}

        cat > POSCAR << EOF
        3D\\Atomistic
1.0
        ${a}           0.0000000000         0.0000000000
        0.0000000000         ${b}           0.0000000000       
    0.0000000000         0.0000000000         ${c}
   Fe    B    O
    2    2    2
Direct
     0.250000000         0.000000000         0.604040010 F F F
     0.750000041         0.000000000         0.395959990 F F F
     0.250000000         0.500000000         0.456799984 F F F
     0.750000041         0.500000000         0.543200016 F F F
     0.250000000         0.500000000         0.333989961 F F F
     0.750000041         0.500000000         0.666010039 F F F
EOF
    
    cd ..

        

    done