[Pw_forum] NEB in QE 4.3: NaN values of some of the initially generated images

[Torstein Fjermestad]

 Dear Prof. Giannozzi,

 Thanks for your suggestion.
 Using version 4.3.2 of Quantum Espresso solved the problem I had 
 generating the initial NEB images.
 With this e-mail I do not only want to thank you, but also make people 
 aware of the need to update to v 4.3.2 in case they encounter a similar 
 problem in the future. This is why I send this e-mail to pw_forum.

 Yours sincerely

 Torstein Fjermestad
 University of Oslo
 Norway
 
 

 On Tue, 17 Jan 2012 19:17:52 +0100, Paolo Giannozzi 
 <giannozz at democritos.it> wrote:
> On Jan 17, 2012, at 18:51 , Torstein Fjermestad wrote:
>
>>   Does anyone have further suggestions on how to solve this problem?
>
> first of all, please try v.4.3.2; it contains a few fixes for NEB wrt
> v.4.3
> === Doc/release-notes
> Fixed in 4.3.2 version
> [...]
>     * NEB: possible problem in parallel execution (if command-line
> arguments
>       are not available to all processors) avoided by broadcasting
> arguments
> [...]
> Fixed in 4.3.1 version
> [...]
>     * NEB + nonlocal exchange (DF-vdW) or hybrid functionals wasn't
> working
>     * NEB: incorrect parsing of intermediate images fixed
> ===
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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