On 06/24/2011 06:32 PM, Hongyi Zhao wrote:
On 06/24/2011 01:03 PM, Miguel Eduardo Cifuentes Quintal wrote:
Well, if I'm right, the internal units of siesta and others DFT-codes
are the atomics ones, but for this specific case you can take a look at
the bands.F file in the source directory of the siesta code, and confirm
this by yourself.
Thanks a lot, I can find the following things in bands.F:
----------------
C *************************** UNITS ***********************************
C Lengths in atomic units (Bohr).
C k vectors in reciprocal atomic units.
C Energies in Rydbergs.
The energy's atomic unit is Hartree, not Rydberg, according to your
above description, I cann't understand why use the Rydberg as energy's
unit in bands.F. Any hints?
C ***************** BEHAVIOUR *****************************************
----------------
Regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
