[Pw_forum] Problem in CPMD simulation

[ashkan shekaari]

Try repeating the calculations without setting electron_temperature.
use ion_temperature = 'rescaling', without fnosep.

With my best regards,
Ashkan

*Ashkan Shekaari*
Plasma Physics Research Center
Science and Research Branch
I A U, 14778-93855 Tehran, Iran.

On Sun, Feb 12, 2017 at 2:12 AM, Debdipto Acharya <
debdipto.acharya at gmail.com> wrote:

> Dear QE developers,
>
> I am trying to do a CPMD simulation of water chain on graphene oxide
> nanosheet. First I have done the electron minimization step. Then I have
> performed CPMD simulation. But the fictitious kinetic energy of the
> electrons keep increasing during the dynamics. So I have tried by quenching
> the electrons from time to time. For this I performed two congugate
> gradient iteration (electron_dynamics 'cg') before switching back to verlet
> dynamics for the electrons. But this step stopped  with an unexpected
> error. The input and output files are attached with the mail.  I have also
> tried to run BOMD simulation for this system. And I am getting the same
> error. Instead of ifort, if I use gfortran, the problem goes away. But with
> gfortran the speed of the calculation is 3-4 times slower than with ifort.
>
> Thanks for your kind response in advance
>
> Regards
> Debdipto Acharya
> Prof. Shobhana Narasimhan's Lab,
> Theoretical Sciences Unit,
> JNCASR,
> Bangalore, India
>
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