Get mag.sh: Difference between revisions
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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. | 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. | ||
I copied the explanations above from http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=15642 | |||
Revision as of 10:41, 31 August 2017
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.
Note1:
To get the magnetization information, we need set:
ISPIN = 2 MAGMOM = xxx (It depends on your system) LORBIT = 11
Note2 :
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.
I copied the explanations above from http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=15642