[Wien] Magnetic Moment calculation of TbFe2

[tran at theochem.tuwien.ac.at]

The cif file is ok since cif2struct generates a correct struct file
for TbFe2.


On Saturday 2018-03-24 13:59, Sherif Yehia wrote:

>Date: Sat, 24 Mar 2018 13:59:23
>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
>
>
>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
>
>
>
>
>