[Pw_forum] davico error #15

Narendranath Ghosh ghosh.naren13 at gmail.com
Wed Jul 6 15:29:35 CEST 2016

Dear Sir,

              I  Dr. Narendra Nath Ghosh have been trying to complete a
project with QE+ PYXAID interface.  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.

I could not get suggestions in Pw_forum.

Please suggest any idea so that I can complete the whole project with
quantum Espresso with PYXAID.

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*


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