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<p>In addition to what P. Blaha wrote, comparing the total energy (:ENE) of the two calculations may tell you which one is the most reliable. The one with the most negative :ENE should be considered.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Chukwuemeka Okoye <cmi.okoye@unn.edu.ng><br>
<b>Sent:</b> Wednesday, May 6, 2020 6:48 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Use of -in1new switch</font>
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<div dir="ltr">Hi, The equation-of-state fits are quite good. Thanks.<br clear="all">
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<div><i>------------------------------<br>
Chukwuemeka M I <b>Okoye</b><br>
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<i>Department of Physics and Astronomy,<br>
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<i>University of Nigeria, <br>
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<i>Nsukka, Enugu State,<br>
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<i>Nigeria</i><br>
<div>Telephone: +234 7038766990<br>
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<div>E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a><br>
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<div dir="ltr" class="gmail_attr">On Wed, May 6, 2020 at 5:25 PM Chukwuemeka Okoye <<a href="mailto:cmi.okoye@unn.edu.ng">cmi.okoye@unn.edu.ng</a>> wrote:<br>
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<div>Hi, <br>
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<div>For calculation without -in1new, B0 =135GPa, with -in1new switch B0 =180GPa. FCC structure(F-43m)<br>
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<div><i>------------------------------<br>
Chukwuemeka M I <b>Okoye</b><br>
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<i>Department of Physics and Astronomy,<br>
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<i>University of Nigeria, <br>
</i></div>
<i>Nsukka, Enugu State,<br>
</i></div>
<i>Nigeria</i><br>
<div>Telephone: +234 7038766990<br>
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<div>E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a><br>
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<div dir="ltr" class="gmail_attr">On Wed, May 6, 2020 at 5:09 PM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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<p>Hi,</p>
<p>What are differences for B0 and the geometry?</p>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Chukwuemeka Okoye <<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a>><br>
<b>Sent:</b> Wednesday, May 6, 2020 5:52 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Use of -in1new switch</font>
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<div>Dear All,</div>
<div>I noticed significant disparity in the outcome of structure optimization when the -in1new switch is used and when it is not used. Specifically, the bulk moduli (B0) are quite different. This is despite the fact all other parameters such as RKmax, kpoints,
Ecut, *.in1 etc are the same in both cases. The only difference is that in one case the the sequence is init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job.
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<div>your kind assistance will be highly appreciated.</div>
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<div>Regards<br>
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<div><i>------------------------------<br>
Chukwuemeka M I <b>Okoye</b><br>
</i></div>
<i>Department of Physics and Astronomy,<br>
</i></div>
<i>University of Nigeria, <br>
</i></div>
<i>Nsukka, Enugu State,<br>
</i></div>
<i>Nigeria</i><br>
<div>Telephone: +234 7038766990<br>
</div>
<div>E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a><br>
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