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<div class="moz-cite-prefix">WIEN2k-FAQ: How to set a good RKmax
value?<br>
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/rkmax.html">http://www.wien2k.at/reg_user/faq/rkmax.html</a><br>
<br>
On 6/9/2015 8:23 AM, Pascal Boulet wrote:<br>
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cite="mid:4B9B7A0C-A930-4F04-B119-B44BA3756408@univ-amu.fr"
type="cite">
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<div>Hello,</div>
<div><br>
</div>
<div>Why do you set rkmax to such a small value (3)? My little
experience tells me that the larger rkmax the better the
accuracy of the calculation. The default value of 7 is most of
the time a good choice…</div>
<div><br>
</div>
<div>Pascal</div>
<br>
<div>
<div>Le 9 juin 2015 à 14:25, Farshad Nejadsattari <<a
moz-do-not-send="true" href="mailto:fneja083@uottawa.ca">fneja083@uottawa.ca</a>>
a écrit :</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div dir="ltr">Thank you professor Blaha for your guidance,
<div><br>
</div>
<div> I think the problem was with the number of k-points
that I used, I reduced the number and now the SCF cycles
are being completed with less cpu time consumed.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
</div>
<div>Farshad Nejadsattari</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jun 8, 2015 at 2:14 PM,
Peter Blaha <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Clearly,
1000 k-points (at least in a first scf cycle) are much
too much.<br>
<br>
In any case, do:<br>
<br>
top does it show a running lapw1 ? Is it using
(near 100%) cpu time. ?<br>
Is there enough memory on this computer ?<br>
<br>
and check case.output1(up ?)<br>
<br>
It lists every k-point (matrix size and cpu-time. So
even from a partial output1 file you<br>
should see how long one k-point takes and can estimate
how long all should last.
<div>
<div class="h5"><br>
<br>
<br>
<br>
Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:<br>
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<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
Dear Professor Blaha and wien2k community,<br>
<br>
I am working on a structure composed of Fe,
Se, O, H and Li atoms, the initialization steps
for the SCF calculations proceeded without any
problem, though after almost<br>
a week of running the calculations nonstop, the
first iteration of the SCF cycle has not yet been
completed, it is still at the lapw1 stage.<br>
I have worked on other compounds of rather
higher complexity and never have faced this type
of problem, I would truly appreciate your
assistance in resolving this issue.<br>
<br>
I have attached my case.struct file below and
in the initialization procedure I have used a
separation energy of -6 Ry, 1000 k- points and an
rkmax of 3 because of the<br>
existence of hydrogen (I have also tried rkmax 5).<br>
<br>
with regards,<br>
<br>
Farshad Nejadsattari<br>
<br>
<br>
</div>
</div>
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