[Pw_forum] Problem in CPMD simulation

[Debdipto Acharya]

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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