I've changed the code according to the neb.diffs file and got following
error:
Error in routine initial_guess (1):
something wrong: images are too close
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.
This is just another example for how useful internal checks of user
inputs are. Thank you very much for helping!
Best Regards
Maxim Skripnik
Univ. Konstanz
On 10/19/2017 09:53 AM, Paolo Giannozzi wrote:
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.
Paolo
On Wed, Oct 18, 2017 at 7:32 PM, Maxim Skripnik
<[email protected]
<mailto:[email protected]>> wrote:
Dear QE users and developers,
I'm trying to get a NEB calculation running. However, it fails
after the
SCF for image 2 with the following error:
Error in routine coset (1):
nsym == 0
The problem seems to lie in the initial NEB path. The file neb.path
contains NaN values for x,y,z coordinates for images 2-6, where
images 1
and 7 are predefined.
I found exactly the same issue here:
http://qe-forge.org/pipermail/pw_forum/2012-January/097544.html
<http://qe-forge.org/pipermail/pw_forum/2012-January/097544.html>
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
coordinates?
I've attched the neb.in <http://neb.in>, neb.log and neb.path files.
Best regards,
Maxim Skripnik
Univ. Konstanz
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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