<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div dir="ltr" id="yui_3_16_0_1_1425978518743_16452">Dear WIEN2k users,</div><div id="yui_3_16_0_1_1425978518743_16483" dir="ltr">Hi,</div><div id="yui_3_16_0_1_1425978518743_16484" dir="ltr">I have optimized the atomic positions for the supercell with 54 atoms following the procedure in the UG as follows:</div><div id="yui_3_16_0_1_1425978518743_16800" dir="ltr">======================================<br></div><div id="yui_3_16_0_1_1425978518743_16557" dir="ltr">generate struct file</div><div id="yui_3_16_0_1_1425978518743_16693" dir="ltr">init_lapw</div><div id="yui_3_16_0_1_1425978518743_16569" dir="ltr">edit case.inm & put MSR1a <br></div><div id="yui_3_16_0_1_1425978518743_16580" dir="ltr">run_lapw -fc 1 -min</div><div id="yui_3_16_0_1_1425978518743_16624" dir="ltr">=======================================<br></div><div id="yui_3_16_0_1_1425978518743_16617" dir="ltr"><font color="#cb008e">After 111 iterations I got the following errors:<br></font></div><pre id="yui_3_16_0_1_1425978518743_16647" style="" class=""><font id="yui_3_16_0_1_1425978518743_16946" color="#cb008e">in cycle 111 ETEST: .0070979350000000 CTEST: .1447170
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
Mixer - Error. no feasible step small enough, check RMT and model
> stop error
</font>
</pre><div id="yui_3_16_0_1_1425978518743_16700" dir="ltr">
I have noticed a difference between the procedure in the UG(section 5.3.2) and the file in $WIEN-ROOT/SRC_mixer/README_5.2.pdf .</div><div id="yui_3_16_0_1_1425978518743_16701" dir="ltr"><br></div><div id="yui_3_16_0_1_1425978518743_16702" dir="ltr">I have found later a new scheme in WIEN2k:<br></div><div id="yui_3_16_0_1_1425978518743_17086" dir="ltr"><font id="yui_3_16_0_1_1425978518743_17097" color="#cb008e">Geometry minimizer via MSR1a (run_lapw)</font><br></div><div id="yui_3_16_0_1_1425978518743_16741" dir="ltr"><br></div><div id="yui_3_16_0_1_1425978518743_16742" dir="ltr">Which one do I have to follow? <br></div><div id="yui_3_16_0_1_1425978518743_16753" dir="ltr">How to fix the error!</div><div id="yui_3_16_0_1_1425978518743_16764" dir="ltr">Your help is highly appreciated.Thanks a lot in advance.</div><div id="yui_3_16_0_1_1425978518743_16775" dir="ltr">With best regards</div><div id="yui_3_16_0_1_1425978518743_16776" dir="ltr">Mohammed<br></div><div id="yui_3_16_0_1_1425978518743_16724" dir="ltr"><br></div><div style="" class="" id="yui_3_16_0_1_1425978518743_16617" dir="ltr"> </div></div></body></html>