Get mag.sh: Difference between revisions

Revision as of 11:05, 31 August 2017

  File:Get mag.tgz

This script will do the following:

1) Reads CONTCAR and calculate the total atom numbers;

2) Extracts the magnetization information from the OUTCAR to a file named mag-temp ;

3) Prints the magnetization of the atoms you want to check.

Note 1:

To get the magnetization information, we need set:

ISPIN = 2

MAGMOM = xxx (It depends on your system)

LORBIT = 11

Note 2:

The total magnetization in OUTCAR is less than the value from OSZICAR. This is because:

The difference in the values roots in the fact that, when you project the magnetization on the atoms,

you use a default value (RWIGS) to define the radius of each atom.

For this reason, even if you compute the magnetization for all the atoms,

the sum of their "volume" does not fill up the total volume of the unit cell,

and so the sum of the projections of the magnetization on each atom is different from the overall magnetization, written in the OSZICAR.

To use this script:

1) Get one atom's magnetization: for example, atom 15:

  get_mag.sh 15

2) Get many atoms' magnetization, for example, atoms: 1 3 5 7 9

   for i in 1 3 5 7 9  ; do get_mag.sh $i ; done

3) You can also save the atom list in a file (atom-list): and do the following:

  for i in $(cat atom-list) ; do get_mag.sh $i ; done

Enjoy!

@@ Line 57: / Line 57: @@
 Enjoy!
-------Script------
-#!/usr/bin/env bash
-# Written by Qiang
-# To get the Magnetization of specific atoms
-# To use it:
-###%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-# Method A : If you want to get the information of the 14th atom
-###########   bash get_mag.sh 14
-# Method B : If you want to get the information of atoms: 2 4 6 8 10
-###########   for i in 2 4 6 8 10 ; do bash get_mag.sh $i ; done
-###%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-## Get the line number of the last magnetization (x)
-Nline=$(grep -nr 'magnetization (x)'  OUTCAR  | tail -n 1 | awk '{print $1}' |sed  's/://g')
-## Get  the total atoms number
-Natom=$(sed -n 7p CONTCAR  |tr ' ' '\n'  |  sed '/^$/d' | paste -sd+ | bc)
-## Start line of Magnetization part
-Nstart=$(($Nline+4))
-## End line of Magnetization part
-Nend=$(($Nstart+$Natom-1))
-## Extract the Magnetization part
-if [ ! -e mag-temp ];
-then
-sed -n "$Nstart, $Nend p" OUTCAR > mag-temp
-fi
-## Read and print the specific atom's magnetization
-sed -n "$1 p" mag-temp
-## Remove the temp file: mag-temp contains all atoms' magnetization information
-# rm mag-temp -f