[Pw_forum] BUG in NEB calculations with tefield=true

[Paolo Giannozzi]

On Sat, Nov 11, 2017 at 10:50 AM, Lorenzo Paulatto <paulatz at gmail.com>
wrote:

it definitely is a bug in NEB.
>

yes and no. I think that NEB has never been working properly with
"collected" wavefunctions. Now that this is the default, it runs into
trouble. Workaround: use "wf_collect=.false."

> >   You can see the NaN and ***** in the .path file already after the
first NEB step

I can reproduce that: forces are bad. Problem is, I can reproduce it only
for Intel v.12 (no problem with gfortran), and even in that case, results
are perfectly fine if I just add some print statements. This is a typical
behavior of compiler bugs.

Paolo

-- 
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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