dear Nicola this is ekinc for end of minimization I found it small after verlet dynamics ekinc : 0.10064 0.10064 (AU) ekin : 144.72166 144.72166 (AU) epot : -473.07863 -473.07863 (AU) totel energy : -280.01088 -280.01088 (AU)
why they are different with > scf: total energy = -243.33284101 Ry Thanks On Thu, Jul 10, 2008 at 11:50 AM, Nicola Marzari <marzari at mit.edu> 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 > > -- > --------------------------------------------------------------------- > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080710/b395d4c7/attachment.htm
