[Wien] Magnetic Moment calculation of TbFe2

[tran at theochem.tuwien.ac.at]

The struct file that you attached in your first email is for Tb2Fe.
If this is really the one that you used for your calculation, then the
magnetic moment is for Tb2Fe and not TbFe2.


On Saturday 2018-03-24 18:54, Sherif Yehia wrote:

>Date: Sat, 24 Mar 2018 18:54:50
>From: Sherif Yehia <wien542002 at yahoo.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Magnetic Moment calculation of TbFe2
>
>
>
>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 site
>
>I 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
>
>
>
>
>