dear Nicola<br>this is ekinc for end of minimization I found it small after verlet dynamics<br> ekinc : 0.10064 0.10064 (AU)<br> ekin : 144.72166 144.72166 (AU) <br> epot : -473.07863 -473.07863 (AU) <br>
totel energy : -280.01088 -280.01088 (AU)<br> <br>why they are different with<br>
> scf: total energy = -243.33284101 Ry<br>Thanks<br><br><div class="gmail_quote">On Thu, Jul 10, 2008 at 11:50 AM, Nicola Marzari <<a href="mailto:marzari@mit.edu">marzari@mit.edu</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
<br>
Shouldn't ekinc be zero ? I forgot the name used, but in a properly<br>
executed CP calculation, in which you do damped dynamics on the<br>
electrons to reach the ground state at fixed ions, the kinetic energy<br>
of the electrons (as opposed to the quantum kinetic energy of your<br>
system, ekin) should be zero.<br>
<br>
I suggest to anyone learning CP calculations (a very worthy<br>
endeavour, and one that would be extremely useful in the long<br>
run) to study carefully the review paper on the topic by Marx and<br>
Hutter,<br>
<br>
<a href="http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf" target="_blank">http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf</a><br>
<br>
CP in Q-E now can also do conjugate gradients minimization on<br>
the electrons (more efficient than damped dynamics) and, for<br>
metals, ensemble-dft (i.e. born-oppenheimer dynamics).<br>
<br>
For cg/edft, there was one bug (memmory misallocation)<br>
for parallel execution, just found by by Brandon Wood. It'll<br>
be fixed in the cvs in the next few days.<br>
<br>
<br>
nicola<br>
<div class="Ih2E3d"><br>
Mansoureh Pashangpour wrote:<br>
> Dear Paolo<br>
> I know one of them is in Ry and another one in Ha,but when I compare<br>
> them they are different<br>
> scf: total energy = -243.33284101 Ry<br>
><br>
> CP: ekinc : 10.67409 10.67409 (AU)<br>
> ekin : 153.58930 153.58930 (AU)<br>
> epot : -458.58466 -458.58466 (AU)<br>
> totel energy : -258.18270 -258.18270 (AU)<br>
> temperature : 0.00000 0.00000 (K )<br>
> enthalpy : -258.18270 -258.18270 (AU)<br>
> econs : -258.18270 -258.18270 (AU)<br>
> pressure : -3.47982 -3.47982 (Gpa)<br>
> volume : 488.11442 488.11442 (AU)<br>
> Thanks<br>
<br>
</div><font color="#888888">--<br>
---------------------------------------------------------------------<br>
Prof Nicola Marzari Department of Materials Science and Engineering<br>
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