[Pw_forum] davico error #15

[Narendranath Ghosh]

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*

*Malda-732102*

*India*
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