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 < [email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
