<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><br></div><div><br></div><div><div>Thanks V. much <br></div><div><br></div><div>And hope to get more help or any advice regrading the high value <br><pre style="margin: 0em;">SPIN MAGNETIC MOMENT IN CELL = 19.82951 for TbFe2 calculated by Wien2k</pre></div><div><pre style="margin: 0em;"><br></pre></div><div><pre style="margin: 0em;">Thanks in advance to all</pre></div><div><pre style="margin: 0em;"><br></pre></div><div><br></div><br></div>
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On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia <wien542002@yahoo.com> wrote:
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<div><br clear="none"></div><div><pre style="margin:0em;">Hi,
your struct file is wrong (Tb2Fe instead of TbFe2!).</pre><pre>FT
</pre></div><div><pre>Dear Tran <br clear="none"></pre></div><div><pre>Thanks for your quick reply unfortunately I am not able to receive message just send message </pre></div><div><pre>Well I am attaching the .cif file It declare TbFe2 I am confused I got it from the same sent site</pre></div><div><pre>I got .struct from the beautiful cif2struct program </pre></div><div><pre>Please could you assure where I get the right .cif for TbFe2 instead <br clear="none"></pre></div><div><pre>Thanks again <br clear="none"></pre></div>
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On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542002@yahoo.com> wrote:
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<div><div>Dear wien users and experts</div><div><br clear="none"></div><div> I would like to calculate Magnetic moment for TbFe2 I got nice energy and charge using GGA </div><div>convergence in Spin polarization calculation <br clear="none"><pre>ENERGY convergence: 1 0.000001 .0000001950000000
CHARGE convergence: 1 0.00001 -.000007</pre> But the SPIN MAGNETIC MOMENT IN CELL = 19.82951 </div><div>according to literature https://materialsproject.org/materials/mp-589/#corrections-eqn</div><div><h5><font face="">Final Magnetic Moment 7.027 μB so in Wien we hope to get 14 two formula unit <br clear="none"></font></h5></div><div><h5><font face="">I am attaching the structure file so I can get help to know my mistake </font></h5></div><div><h5><font face=""> The system is Ferrimagnetic I used 10000 k point and RKmax 9.0 </font></h5></div><div><h5><font face="">Latest version of wien2k <br clear="none"></font></h5></div><div><h5><font style="" face=""><br clear="none"></font><br clear="none"></h5></div></div>
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