Skip to content

Latest commit

 

History

History
 
 

spin_polarized

Folders and files

NameName
Last commit message
Last commit date

parent directory

..
 
 
 
 
 
 
 
 
 
 
/*******************************************************************************/
/
/ These are the examples of ABACUS program.
/
/*******************************************************************************/

This example show how to perform spin polarized calculations in numerical atomic
orbital basis

FM: calculates the ferromagnetic ground state energy of Body Centered Cubic iron
AFM: calculates the anti-ferromagnetic state energy of Body Centered Cubic iron
ATOM: how to perform magnetic calculations of atomic system, such as H atom.

Please also note that the provided examples are only shown for the functionality of the DeltaSpin method. Further carefull convergence of parameters (such as ecut, size of KPT, smearing method, etc.) should be tested before running the provided examples in research.