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I've changed the code according to the neb.diffs file and got
following error:<br>
<br>
Error in routine initial_guess (1):<br>
something wrong: images are too close<br>
<br>
I then checked my initial and final coordinates and found out that
they are the same. I accidentally copied the same coordinates into
FIRST_IMAGE and LAST_IMAGE cards. So the only "bug" in QE was that
it didn't give a proper warning.<br>
<br>
This is just another example for how useful internal checks of user
inputs are. Thank you very much for helping!<br>
<br>
Best Regards<br>
Maxim Skripnik<br>
Univ. Konstanz<br>
<br>
<br>
<div class="moz-cite-prefix">On 10/19/2017 09:53 AM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCvR9r-8WQMNippG06Q9_gmnFXrPPTqwOfPiUShpsVMp4w@mail.gmail.com">
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<div>Some time ago somebody reported something similar, or maybe
I got NaN's as well, don't remember. It turned out that the
path had zero length. I added the attached patch to the
development version.<br>
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<div><br>
Paolo<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Oct 18, 2017 at 7:32 PM, Maxim
Skripnik <span dir="ltr"><<a
href="mailto:maxim.skripnik@uni-konstanz.de"
target="_blank" moz-do-not-send="true">maxim.skripnik@uni-konstanz.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear QE
users and developers,<br>
<br>
I'm trying to get a NEB calculation running. However, it
fails after the<br>
SCF for image 2 with the following error:<br>
<br>
Error in routine coset (1):<br>
nsym == 0<br>
<br>
The problem seems to lie in the initial NEB path. The file
neb.path<br>
contains NaN values for x,y,z coordinates for images 2-6,
where images 1<br>
and 7 are predefined.<br>
<br>
I found exactly the same issue here: <a
href="http://qe-forge.org/pipermail/pw_forum/2012-January/097544.html"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://qe-forge.org/pipermail/<wbr>pw_forum/2012-January/097544.h<wbr>tml</a><br>
The solution there was to update to QE 4.3.2. I'm using QE
6.1. Can anybody tell me why the initial path contains NaN
values for the atomic<br>
coordinates?<br>
<br>
I've attched the <a href="http://neb.in" rel="noreferrer"
target="_blank" moz-do-not-send="true">neb.in</a>, neb.log
and neb.path files.<br>
<br>
Best regards,<br>
Maxim Skripnik<br>
Univ. Konstanz<br>
<br>
<br>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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