On 05/18/2011 08:27 AM, [email protected] wrote:
Hi,
> On 05/17/2011 02:36 PM, RCP 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
> ------------
>
> We can note that there is slightly different between the Total energy
> (-2456.600024) and the E_KS ( -2456.6000 ). Any hints?
>
There's no difference. It is just a matter of truncation while
writing different number of decimals.
Thanks a lot for you kindly reply and help.
Another issue: why can I find your reply for this thread on the siesta's
list? I mean, though I can receive you mail and know that this thread
also cc'ed to siesta's ML, but I can find it on the mail-archive. A
strange thing!
Regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
