Get mag.sh

1. !/usr/bin/env bash
2. Written by Qiang
3. To get the Magnetization of specific atoms
4. To use it:
   1. 1. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
5. Method A : If you want to get the information of the 14th atom
   1. 1. 1. 1. 1. 1. 1. 1. 1. 1. bash get_mag.sh 14
6. Method B : If you want to get the information of atoms: 2 4 6 8 10
   1. 1. 1. 1. 1. 1. 1. 1. 1. 1. for i in 2 4 6 8 10 ; do bash get_mag.sh $i ; done
      2. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1. 1. Get the line number of the last magnetization (x)

Nline=$(grep -nr 'magnetization (x)' OUTCAR | tail -n 1 | awk '{print $1}' |sed 's/://g')

1. 1. Get the total atoms number

Natom=$(sed -n 7p CONTCAR |tr ' ' '\n' | sed '/^$/d' | paste -sd+ | bc)

1. 1. Start line of Magnetization part

Nstart=$(($Nline+4))

1. 1. End line of Magnetization part

Nend=$(($Nstart+$Natom-1))

1. 1. Extract the Magnetization part

if [ ! -e mag-temp ]; then sed -n "$Nstart, $Nend p" OUTCAR > mag-temp fi

1. 1. Read and print the specific atom's magnetization

sed -n "$1 p" mag-temp

1. 1. Remove the temp file: mag-temp contains all atoms' magnetization information
2. rm mag-temp -f