On 05/18/2011 08:20 AM, Hongyi Zhao wrote:
According to your above description, I find the following section in the
output.fdf file:
------------
siesta: Final energy (eV):
siesta: Band Struct. = -996.193016
siesta: Kinetic = 1603.368791
siesta: Hartree = 5297.075816
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -724.052081
siesta: Ion-electron = -12251.099159
siesta: Ion-ion = 3618.106609
siesta: Ekinion = 0.000000
siesta: Total = -2456.600024
------------
I've notice that in the above section of the siesta's output, the
*Total* is equal to the summation of all the other energies in this
section without including the *Band Struct.*
So, what does the -996.193016 mean? Does it only equal to the total
energy on the specific points of the BZ which we used to construct the
band structure?
Regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
