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<div class="moz-cite-prefix">Yes, you can try decreasing the RMT,
where it is recommended to use setrmt (terminal) or "set
automatically RMT and continue editing" (w2web) [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html</a>
, <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/rmt.html">http://www.wien2k.at/reg_user/faq/rmt.html</a> ].<br>
<br>
Or you might want to upgrade from WIEN2k 13.1 to 14.2 in order to
use reduce_rmt_lapw that was released in WIEN2k 14.1. As it says
on the webpage at <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a> :<br>
<br>
<b>reduce_rmt_lapw</b>: (should be called when a structure
optimization stops due to overlapping spheres. It will save the
current calc. as case_old_rmt_XX, reduce sphere sizes by a certain
amount (3 % or -r XX) and extrapolate densities on the new radial
mesh, so that afterwards you can easily continue with the
minimization)<br>
<br>
However, if any of the atomic positions have moved too close to
each other, decreasing the RMT might not work and the atomic
positions would have to be adjusted so that the atoms do not
overlap. Check the failing struct file with xcrysden and/or "x
nn", these programs can help you see if the atomic positions are
too close.<br>
<br>
I assume the Li positions are constrained in the calculation as
you mentioned before [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12403.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12403.html</a>
]. I haven't tried constraining positions during optimization. So
I don't know, but maybe constraining positions can also lead to
such a problem.<br>
<br>
Also, your RMT of Li looks like it might be too small. From what
I have seen in literature, the RMT of Li in LiFePO4 is around 1.97
a.u. [ J. Phys.: Condens. Matter vol. 22 p. 275501 (2010):
<a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1088/0953-8984/22/27/275501">http://dx.doi.org/10.1088/0953-8984/22/27/275501</a> ].<br>
<br>
On 5/28/2015 4:39 AM, B Tankhilsaihan wrote:<br>
</div>
<blockquote
cite="mid:1685074602.281711.1432809577118.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, sans-serif;font-size:13px">
<div id="yui_3_16_0_1_1432710342880_62902">Hello Dear Wien2k
users</div>
<div id="yui_3_16_0_1_1432710342880_62902">I am running
calculation of minimization on Wien2k_13.01. </div>
<div id="yui_3_16_0_1_1432710342880_62902">I faced with error
that caused by sphere overlapping due to atomic movement.</div>
<div id="yui_3_16_0_1_1432710342880_62902">My structure is
LiFePO4 and I chose Rmt as following</div>
<div id="yui_3_16_0_1_1432710342880_62902">Li-0.88</div>
<div id="yui_3_16_0_1_1432710342880_62902">Fe-2.0</div>
<div id="yui_3_16_0_1_1432710342880_62902">P-1.66</div>
<div id="yui_3_16_0_1_1432710342880_62902">O-1.21</div>
<div id="yui_3_16_0_1_1432710342880_62902">Then how can i solve
this error?</div>
<div id="yui_3_16_0_1_1432710342880_62902">Can I decrease these
values more?</div>
<div id="yui_3_16_0_1_1432710342880_62902"><br>
</div>
<div id="yui_3_16_0_1_1432710342880_62902"><br>
</div>
<div id="yui_3_16_0_1_1432710342880_62902">Thanks in advance</div>
<div id="yui_3_16_0_1_1432710342880_62902"><br>
</div>
<div id="yui_3_16_0_1_1432710342880_62902">Regards </div>
<div id="yui_3_16_0_1_1432710342880_62902">Tankhilaa</div>
</div>
</blockquote>
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