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<div>Dear Oleg,<br>
</div>
<div><br data-mce-bogus="1">
</div>
<div>Thanks a lot, it's working perfectly now in -r mode.<br
data-mce-bogus="1">
</div>
<div><br data-mce-bogus="1">
</div>
<div>However, I still have a problem with spin-orbit calculations,
namely the message "allocatable array is already allocated" when
processing the second k point of the klist. Maybe I'm not using
the right input ? As I'm not running a spin-polarized case, I only
have a *.vectorso and *.vectorsodn files (they have same size). I
have the *.normsoup and *.normsodn files. <br data-mce-bogus="1">
</div>
<div>So I have tried :
<pre><code>fold2Bloch -so case.vectorso case.vectorsodn case.normsoup case.normsodn 2:2:1</code></pre>
on FeSe case for example (the SO calculation itself is ok) and got
the error message. I had same problem with other cases.<br
data-mce-bogus="1">
</div>
<div>Do you see what's wrong ?<br data-mce-bogus="1">
</div>
<div><br data-mce-bogus="1">
</div>
<div>As for FeSe structure it is indeed sqrt(2)*sqrt(2) unit cell
with 2 atoms (it is similar for other cases I mentioned as Sr2IrO4
and SrIrO3). It still works fine if I unfold in the larger unit
cell and keep the part relevant for 1Fe unit cell.<br
data-mce-bogus="1">
</div>
<div><br data-mce-bogus="1">
</div>
<div>Veronique<br data-mce-bogus="1">
</div>
<div>
<pre><code>
</code></pre>
</div>
<div>
<pre><code>
</code></pre>
</div>
<div class="moz-cite-prefix">Le 12/01/2022 à 17:17, Rubel, Oleg a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:YT1PR01MB364331B9276B58128BE4D9DBC7529@YT1PR01MB3643.CANPRD01.PROD.OUTLOOK.COM">
<pre class="moz-quote-pre" wrap="">Dear Veronique,
the option [-r] should work now (you need to fetch the most recent version from GitHub and recompile the code). There was indeed a problem with array allocation that caused a segfault. Thanks for reporting that!
I tested you FeSe structure. Technically f2b runs, but this structure is _not_ a 2x2x1 supercell in a standard way of thinking. If the primitive cell contains 1 Fe atom, the 2x2x1 should have 4 Fe atoms, while you have 2. Maybe this is a sqrt(2) supercell?
Best regards
Oleg
________________________________________
From: Wien <a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Rubel, Oleg <a class="moz-txt-link-rfc2396E" href="mailto:rubelo@mcmaster.ca"><rubelo@mcmaster.ca></a>
Sent: Tuesday, January 11, 2022 18:44
To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
Subject: Re: [Wien] Problem with fold2Bloch in real calculations
Dear Veronique,
the [-r] option is not much tested (if tested at all). The main reason is that typical supercells with disorder have a low symmetry. I do not exclude that some supercells can possess the inversion, but I did not have such before in practice. Would you mind sharing a simplest struct file of your supercell with inversion?
As a temporary solution, one can break the inversion symmetry with labels (e.g., Sr1, Sr2, ...). This will force the complex calculation.
Best regards
Oleg
________________________________________
From: Wien <a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Véronique BROUET <a class="moz-txt-link-rfc2396E" href="mailto:veronique.brouet@u-psud.fr"><veronique.brouet@u-psud.fr></a>
Sent: Tuesday, January 11, 2022 10:22
To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
Subject: [Wien] Problem with fold2Bloch in real calculations
Dear Oleg,
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.
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).
Veronique
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</pre>
</blockquote>
<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
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