Dear Mansoureh and Nicola, If memory serves, the values printed at the end of the file represent averages throughout the course of the simulation rather than final values. So ekinc <> 0 is actually expected, unless you start from an already converged electronic configuration (although your value is still surprisingly high). It also means the total energy doesn't accurately represent your final configuration.
A better thing to do is to take a look at the data output for the _final_ CP timestep in your run. If ekinc is still nonzero at that timestep, increase nstep. In any case, it is much more efficient to use CG minimization. Brandon ---------------------------------------------------------- Dr. Brandon C. Wood NSF Postdoctoral Fellow, Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore, India ---------------------------------------------------------- Nicola Marzari wrote: > > Shouldn't ekinc be zero ? I forgot the name used, but in a properly > executed CP calculation, in which you do damped dynamics on the > electrons to reach the ground state at fixed ions, the kinetic energy > of the electrons (as opposed to the quantum kinetic energy of your > system, ekin) should be zero. > > I suggest to anyone learning CP calculations (a very worthy > endeavour, and one that would be extremely useful in the long > run) to study carefully the review paper on the topic by Marx and > Hutter, > > http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf > > CP in Q-E now can also do conjugate gradients minimization on > the electrons (more efficient than damped dynamics) and, for > metals, ensemble-dft (i.e. born-oppenheimer dynamics). > > For cg/edft, there was one bug (memmory misallocation) > for parallel execution, just found by by Brandon Wood. It'll > be fixed in the cvs in the next few days. > > > nicola > > Mansoureh Pashangpour wrote: >> Dear Paolo >> I know one of them is in Ry and another one in Ha,but when I compare >> them they are different >> scf: total energy = -243.33284101 Ry >> >> CP: ekinc : 10.67409 10.67409 (AU) >> ekin : 153.58930 153.58930 (AU) >> epot : -458.58466 -458.58466 (AU) >> totel energy : -258.18270 -258.18270 (AU) >> temperature : 0.00000 0.00000 (K ) >> enthalpy : -258.18270 -258.18270 (AU) >> econs : -258.18270 -258.18270 (AU) >> pressure : -3.47982 -3.47982 (Gpa) >> volume : 488.11442 488.11442 (AU) >> Thanks >
