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<div><div><h5><font>Dear Tran </font></h5></div><div><h5><font><br clear="none"></font></h5></div><div><h5><font> Thanks v. much for pointing the stupid mistake I did ( I am not able to figure out how this two struct files mixed)</font></h5></div><div><h5><font>I got the new struct from cif2struct but still the magnetic moment in cell = 19.8 I tried YFe2 (It work perfect)</font></h5></div><div><h5><font>Thanks again for your time and kind effort <br></font><br clear="none"></h5></div></div>
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On Saturday, March 24, 2018, 7:54:50 PM GMT+2, Sherif Yehia <wien542002@yahoo.com> wrote:
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<div><br clear="none"></div></div><div class="yiv1197497917yqt8994476681" id="yiv1197497917yqt22010"><div><br clear="none"></div><div><br clear="none"></div><div><div>Thanks V. much <br clear="none"></div><div><br clear="none"></div><div>And hope to get more help or any advice regrading the high value <br clear="none"><pre style="margin:0em;">SPIN MAGNETIC MOMENT IN CELL = 19.82951 for TbFe2 calculated by Wien2k</pre></div><div><pre style="margin:0em;"><br clear="none"></pre></div><div><pre style="margin:0em;">Thanks in advance to all</pre></div><div><pre style="margin:0em;"><br clear="none"></pre></div><div><br clear="none"></div><br clear="none"></div></div><div class="yiv1197497917yqt8994476681" id="yiv1197497917yqt68945"><div>
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></div><div class="yiv1197497917yqt8994476681" id="yiv1197497917yqt99823"><div>
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542002@yahoo.com> wrote:
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<div><br clear="none"></div></div><div class="yiv1197497917yqt8994476681" id="yiv1197497917yqt60948"><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>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>I am attaching the structure file so I can get help to know my mistake </font></h5></div><div><h5><font> The system is Ferrimagnetic I used 10000 k point and RKmax 9.0 </font></h5></div><div><h5><font>Latest version of wien2k <br clear="none"></font></h5></div></div></div></body></html>