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 -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
