[Pw_forum] davico error #15

[Paolo Giannozzi]

It is impossible to say anything based on so little information. Error
15 in davcio means that there was a problem with unit 15. Unit 15 was
used to write to file the charge density and other data for
self-consistency, but this is no longer done unless explicitly
required in input.

As a general rule: before running complex simulations, one should try
simpler stuff.

On Wed, Jul 6, 2016 at 11:41 PM, Narendranath Ghosh
<ghosh.naren13 at gmail.com> wrote:
> Dear Sir,
>
>               After successfully optimize a system (CNT+Fullerene) with 424
> no of carbon atoms, I am trying to get a 2 pico-second  trajectory  using
> Andersen thermostat  with   “HPC USC server”
>
> But unfortunately all the jobs terminates with an error
>
>
>
> “davico error #15”
>
>
>
>
>
> Next I am trying to do this in 10 steps with 200fs run for each step. In
> this circumstances what will be my input geometry for the nest steps.
>
> Could I use the geometry of the last step to the input for the 2nd run and
> so on?
>
> I also not able to find the equilibrium condition in Andersen thermostat.
>
>
> Please suggest any idea
>
>
>
> Narendra Nath Ghosh
>
> Research Associate
>
> University of Gour Banga
>
> Malda-732102
>
> India
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
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