<html><body><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_1433259313106_3581"><span>Hello Abo </span></div><div id="yui_3_16_0_1_1433259313106_3581">Thank you for your help</div><div id="yui_3_16_0_1_1433259313106_3581">I updated software now i am running on Wien2k_14.2 </div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr">when i run mini_position do i need to restore previous SCF calculation or It does new SCF itself ?</div><div id="yui_3_16_0_1_1433259313106_3581">Is there something to do with previous SCF calculation in the mini_position?</div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr">I assuming "not" and created new session but i got error when I do initialization.</div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr">The error occurs in "x dstart" as following </div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr"><br></div><table border="1" style="font-family: Helvetica, Arial, sans-serif; border: 0px; padding: 2px; background-color: rgb(240, 240, 240);" class="" id="yui_3_16_0_1_1433259313106_6283"><tbody class="" style="" id="yui_3_16_0_1_1433259313106_6287"><tr style="border: 0px; padding: 0px;" class="" id="yui_3_16_0_1_1433259313106_6286"><td style="border: 0px;" class="" id="yui_3_16_0_1_1433259313106_6285"><pre style="font-family: Courier, fixed;" class="" id="yui_3_16_0_1_1433259313106_6288">forrtl: severe (24): end-of-file during read, unit 14, file /home/wgfkp/WIEN2k/c-mini/c-mini.in0
Image PC Routine Line Source
dstart 0000000000455C26 Unknown Unknown Unknown
dstart 00000000004108D6 make_inter_ 35 make_inter.F
dstart 000000000040D988 MAIN__ 21 dstart.F
dstart 0000000000402ED6 Unknown Unknown Unknown
libc.so.6 00002B61153F1A40 Unknown Unknown Unknown
dstart 0000000000402DC9 Unknown Unknown Unknown
3.4u 0.1s 0:03.55 99.7% 0+0k 0+13120io 0pf+0w
error: command /home/wgfkp/wien2k/dstart dstart.def failed
</pre><div dir="ltr" class="" style="" id="yui_3_16_0_1_1433259313106_6284"><br class="" style=""></div></td></tr></tbody></table> <div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style="">Inputs are same as previous calculation which is done without error. </div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style="">Regards</div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style="">Batsaikhan.T</div><div id="yui_3_16_0_1_1433259313106_3581" dir="ltr" class="" style=""><br class="" style=""></div><br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Friday, May 29, 2015 7:58 AM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv9805185574"><div>
<div class="yiv9805185574moz-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 rel="nofollow" shape="rect" class="yiv9805185574moz-txt-link-freetext" target="_blank" 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 rel="nofollow" shape="rect" class="yiv9805185574moz-txt-link-freetext" target="_blank" href="http://www.wien2k.at/reg_user/faq/rmt.html">http://www.wien2k.at/reg_user/faq/rmt.html</a> ].<br clear="none">
<br clear="none">
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 rel="nofollow" shape="rect" class="yiv9805185574moz-txt-link-freetext" target="_blank" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a> :<br clear="none">
<br clear="none">
<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 clear="none">
<br clear="none">
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 clear="none">
<br clear="none">
I assume the Li positions are constrained in the calculation as
you mentioned before [
<a rel="nofollow" shape="rect" class="yiv9805185574moz-txt-link-freetext" target="_blank" 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 clear="none">
<br clear="none">
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 rel="nofollow" shape="rect" class="yiv9805185574moz-txt-link-freetext" target="_blank" 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 clear="none">
<br clear="none">
On 5/28/2015 4:39 AM, B Tankhilsaihan wrote:<br clear="none">
</div>
<div class="yiv9805185574yqt5626577364" id="yiv9805185574yqt32953"><blockquote 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="yiv9805185574yui_3_16_0_1_1432710342880_62902">Hello Dear Wien2k
users</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">I am running
calculation of minimization on Wien2k_13.01. </div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">I faced with error
that caused by sphere overlapping due to atomic movement.</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">My structure is
LiFePO4 and I chose Rmt as following</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Li-0.88</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Fe-2.0</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">P-1.66</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">O-1.21</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Then how can i solve
this error?</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Can I decrease these
values more?</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902"><br clear="none">
</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902"><br clear="none">
</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Thanks in advance</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902"><br clear="none">
</div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Regards </div>
<div id="yiv9805185574yui_3_16_0_1_1432710342880_62902">Tankhilaa</div>
</div>
</blockquote></div>
</div></div><br><div class="yqt5626577364" id="yqt86276">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>