[Wien] Magnetic Moment calculation of TbFe2

Sherif Yehia wien542002 at yahoo.com
Sat Mar 24 12:38:23 CET 2018


Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.000001 .0000001950000000
CHARGE convergence:  1 0.00001 -.000007 But the SPIN MAGNETIC MOMENT IN CELL     =   19.82951  according to literature     https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment           7.027 μB      so in Wien we hope to get 14    two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 10000 k point and RKmax 9.0 

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