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
<wien542...@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
TbFe2 (copy).cif
Description: application/vnd.multiad.creator.cif
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