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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