On 06/23/2011 09:47 PM, Jose M Soler wrote:
Gao, Marcos,
from version trunk-324 on, siesta writes a file SystemLabel.ORB_INDX
which gives this and other information on the basis orbitals.
Regarding the specific point of the orbital order, it simply increases
with m, from -l to +l. But because the orbitals are real, the rule is
for m<0 => sin(m*phi)
for m>=0 => cos(m*phi)
Best wishes, Jose
But what's the correspondence order between the magnetic quantum
numbers and the lable? Gao, Marcos, and Zhang give different answers.
I cann't figure out the answer to the original issue till now.
Regards.
--
Hongyi Zhao <hongyi.z...@gmail.com>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
