[Wien] Magnetic Moment calculation of TbFe2

[Sherif Yehia]

Thanks   V. much 

And  hope to get  more    help  or any advice   regrading  the high value 
SPIN MAGNETIC MOMENT IN CELL     =   19.82951  for   TbFe2   calculated by Wien2k
Thanks in  advance to all


    On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia <wien542002 at yahoo.com> wrote:  
 
  
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just send message Well I am attaching the .cif file It declare TbFe2  I am confused I got it from the same sent siteI got .struct from  the beautiful  cif2struct program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
    On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542002 at yahoo.com> wrote:  
 
 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 

Latest version of wien2k 





    
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180324/7928a46c/attachment.html>