[Pw_forum] Problem in CPMD simulation

[Biswajit Santra]

Hello,

If your problem is not yet solved you may contact me. We have developed a
BOMD scheme within CP formalism, which should work for your system, in
principle. The development is still not part of the publicly available QE
code. We plan to do that in future. However, we can share our version of
the code if you are interested to use.

Best wishes,
Biswajit

Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/

On Sat, Feb 11, 2017 at 5:42 PM, 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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