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 <wien542...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@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
<wien542...@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 <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
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