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Dear Oleg,
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<p>It's not happening with only one case. I've tried it for the
very simple FeSe (attached case), trying to unfold with 2:2:1,
but also for Sr2IrO4 or SrIrO3 (the case I'm interested in at
the moment, also attached) or your examples. Everything works
fine in complex mode, but not with another switch.</p>
<p>For example both FeSe and SrIrO3 have inversion symmetry and do
not require complex calculation, but if I run the case in real
mode, fold2Bloch recognizes well it's a real case.vector (it
asks for the -r switch), but cannot process it (segmentation
error). <br>
</p>
<p>Veronique</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 11/01/2022 à 15:36, Rubel, Oleg a
écrit :<br>
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<blockquote type="cite"
cite="mid:0B52D6CD-291A-44FD-9836-8324287A6997@mcmaster.ca">
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charset=UTF-8">
Dear <span style="-webkit-text-size-adjust: auto; caret-color:
rgb(0, 0, 0); color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);">Véroniqu,</span>
<div><font color="#000000"><span style="caret-color: rgb(0, 0,
0); -webkit-text-size-adjust: auto; background-color:
rgb(255, 255, 255);"><br>
</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0,
0); -webkit-text-size-adjust: auto; background-color:
rgb(255, 255, 255);">thank you for sharing your
experience! It would help to get a sample structure file
and enough details to recreate the problematic case on my
end.</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0,
0); -webkit-text-size-adjust: auto; background-color:
rgb(255, 255, 255);"><br>
</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0,
0); -webkit-text-size-adjust: auto; background-color:
rgb(255, 255, 255);">Thank you</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0,
0); -webkit-text-size-adjust: auto; background-color:
rgb(255, 255, 255);">Oleg</span></font>
<div dir="ltr"><br>
<blockquote type="cite">On Jan 11, 2022, at 07:35, Véronique
BROUET <a class="moz-txt-link-rfc2396E"
href="mailto:veronique.brouet@u-psud.fr"
moz-do-not-send="true"><veronique.brouet@u-psud.fr></a>
wrote:<br>
<br>
</blockquote>
</div>
<blockquote type="cite">
<div dir="ltr"><span>Dear users,</span><br>
<span></span><br>
<span>I have recently installed the fold2Bloch procedure
from Oleg Rubel and it works beautifully for complex
calculations. Thanks a lot for this procedure !</span><br>
<span></span><br>
<span>However, I have a problem when using a real case. I
systematically get an error message at the processing of
the first k point : "forrtl: severe (174):SIGSEV,
segmentation fault occurred".</span><br>
<span></span><br>
<span>It is not a problem with the case.struct or memory,
because if I force the same case in complex mode, it
works fine.</span><br>
<span></span><br>
<span>Also for spin-orbit calculations, I have an error at
the processing of the second k point : "allocatable
array is already allocated".</span><br>
<span></span><br>
<span>I have no idea where the error could come from and
would appreciate help. I compiled fold2Bloch with ifort.</span><br>
<span></span><br>
<span>Veronique</span><br>
<span></span><br>
<span>-- </span><br>
<span>----------------------------------------</span><br>
<span>Véronique Brouet</span><br>
<span>Laboratoire de physique des Solides</span><br>
<span>Université Paris-Sud, Bât 510</span><br>
<span>91405 Orsay (France)</span><br>
<span>Tel : (+33) (0)1 69 15 53 34</span><br>
<span>Fax : (+33) (0)1 69 15 60 86</span><br>
<span></span><br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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<pre class="moz-signature" cols="72">--
----------------------------------------
Véronique Brouet
Laboratoire de physique des Solides
Université Paris-Sud, Bât 510
91405 Orsay (France)
Tel : (+33) (0)1 69 15 53 34
Fax : (+33) (0)1 69 15 60 86
</pre>
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