opt自动优化

INCAR的输入

#construct opt project
touch INCAR
echo 'SYSTEM=coordination' >> INCAR
echo 'ISTART=0' >> INCAR
echo 'ICHARG=2' >> INCAR
echo 'PREC=M' >> INCAR
echo 'ISPIN=2' >> INCAR
echo '#ion step' >> INCAR
echo 'IBRION=2' >> INCAR
echo 'NSW=500' >> INCAR
echo 'ISIF=2' >> INCAR
echo 'EDIFFG=-0.01' >> INCAR
echo 'ISYM=0' >> INCAR
echo '#ele step' >> INCAR
echo 'ALGO=N' >> INCAR
echo 'NELM=100' >> INCAR
echo 'EDIFF=1E-5' >> INCAR
echo 'ENCUT=500' >> INCAR
echo 'ISMEAR=0' >> INCAR
echo 'SIGMA=0.05' >> INCAR

KPOINTS的输入

qvasp -k 0.02

提取元素

a=($(cat POSCAR | sed -n '6p'))
j=0
for i in ${a[*]}
do

        if [ "$i" == "Co" ] || [ "$i" == "Fe" ] || [ "$i" == "Cu" ]\
 || [ "$i" == "Rh" ] || [ "$i" == "Ru" ] || [ "$i" == "Ni" ]; then
                atom[$j]=${i}_pv
        else
                atom[$j]=${i}
        fi
        let j=$j+1
#       echo $i
done
echo ${atom[*]}

生成POTCAR

qvasp -pbe ${atom[*]}