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<div class="moz-cite-prefix">As described in the optimization notes
[ <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf">http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf</a>
], the loop of new scf-cycles continues until convergence is
reached. WIEN2k outputs timing information [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html</a>
,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12374.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12374.html</a>
]; so after a few cycles, by looking at the timings and
convergence values (how much the values change and how far they
are from the stopping convergence criteria), you can try to
roughly predict how long it will take.<br>
<br>
After the calculation has converged, the nsp.struct should contain
the relaxed positions. The nsp_1.struct, nsp_2.struct, ... are
intermediate files that can be ignored [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10329.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10329.html</a>
]. As described in section "10.3 Rutile (TiO2)" of the UG, the
relaxed positions should also be given next to the labels :POSxxx
under the last iteration in the case.scf_mini file.<br>
<br>
On 4/1/2016 11:43 PM, hüsnü kara wrote:<br>
</div>
<blockquote
cite="mid:CACRWH+VeDwFHYjVrS+JD5jZ_==gTeSCSNif9RgSwjVNr3p_-sw@mail.gmail.com"
type="cite">
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<div>Dear Wien Users,<br>
<br>
</div>
I try to do relaxation with the " min_lapw -p " command like in
UG.<br>
<br>
<div style="font-family:sans-serif"><font size="2">(Alternatively
you can use<span class=""> "min_lapw</span> -p" which is
identical to:</font></div>
<div class="" style="font-family:monospace"><font size="2">min_lapw
-j ‘‘run_lapw -I -fc 1 -p’’</font>)<br>
<font size="2">automatica<br>
</font></div>
<div class="" style="font-family:monospace">The relaxation
starts and finishes <br>
<br>
<font size="2">> stop<br>
>> (mini) arrived at end -> exit<br>
<br>
</font>and automatically continue like below:<br>
<font size="2"><br>
Fallback to compatibility mode with "old" save_lapw<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*,
scf and struct files saved under nsp_1<br>
starting parallel dstart at Wed Mar 30 13:28:15 EEST 2016<br>
-------- .machine0 : processors<br>
running dstart in single mode<br>
DSTART ENDS<br>
438.7u 0.3s 7:19.40 99.9% 0+0k 4440+464416io 11pf+0w<br>
6.1u 0.2s 0:06.50 98.7% 0+0k 1704+265104io 8pf+0w<br>
clmextrapol_lapw has generated a new nsp.clmsum<br>
LAPW0 END<br>
<br>
</font></div>
<div class="" style="font-family:monospace"><br>
again,<br>
<br>
<br>
<font size="2">> stop<br>
>> (mini) arrived at end -> exit<br>
<br>
</font>and again automatically continue like below:<br>
<font size="2"><br>
Fallback to compatibility mode with "old" save_lapw<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*,
scf and struct files saved under nsp_2<br>
starting parallel dstart at Fri Apr 1 10:38:06 EEST 2016<br>
-------- .machine0 : processors<br>
running dstart in single mode<br>
DSTART ENDS<br>
437.7u 0.3s 7:18.86 99.8% 0+0k 4464+464408io 11pf+0w<br>
6.5u 0.2s 0:07.31 92.3% 0+0k 1736+265096io 8pf+0w<br>
clmextrapol_lapw has generated a new nsp.clmsum<br>
LAPW0 END<br>
<br>
</font><br>
I do not know how long time does this cycle continue?<br>
<br>
</div>
<div class="" style="font-family:monospace">I want to learn
about that which one is my relaxed struct file nsp_1.struct ,
nsp_2.struct, nsp_?.struct.<br>
<br>
</div>
<div class="" style="font-family:monospace">Thanks for in
advance,<br>
<br>
</div>
<div class="" style="font-family:monospace">Best Regards,<br>
<br>
</div>
<div class="" style="font-family:monospace">Hüsnü<br>
</div>
<div class="" style="font-family:monospace"><font size="2"> </font><br>
</div>
<div style="font-size:16.6043px;font-family:sans-serif"><br>
</div>
<div>
<div><br>
-- <br>
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<div dir="ltr">
<div><b><font size="2" face="georgia,serif"><br>
</font></b></div>
<div>Hüsnü Kara</div>
<div><br>
</div>
<div>Doktora Öğrencisi/ PhD Candidate</div>
<div>Yıldız Teknik Üniversitesi/ Yildiz Technical
University</div>
<div>İstanbul / Turkey</div>
</div>
</div>
</div>
</div>
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