Dear Hongyi,
I think the P of 2P means that is a polarized oribital which belongs to n=2.
Best
Guangping
2011-07-14
Guangping Zhang
发件人: Hongyi Zhao <hongyi.z...@gmail.com>
发送时间: 2011-07-14 20:05
主 题: [SIESTA-L] The meaning of 2Pdxz, 2Pdxy, 2Pdx2-y2, and so on.
收件人: siesta-l@uam.es
Hi all,
I let siesta write out the wavefunction for graphene and then I use the
readwfx utility to extract the information from graphene.WFSX.
Then I find something like the following in the result file:
====================================
Wavefunction = 2
Energy (eV) = -17.125661
-----------------------------------------------------------------------
Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi)
1 C 1 1 2s
0.227398 -0.393846
1 C 2 2 2s
0.036213 -0.062706
1 C 3 3 2py
0.076851 0.047412
1 C 5 5 2px
-0.047406 0.076832
1 C 6 6 2py
-0.236093 -0.145664
1 C 8 8 2px
0.145630 -0.236092
1 C 9 9 2Pdxy
-0.029068 -0.017932
1 C 11 11 2Pdz2
0.003022 -0.005235
1 C 13 13 2Pdx2-y2
-0.017932 0.029066
2 C 14 1 2s
0.454581 0.013260
2 C 15 2 2s
0.072379 0.002105
2 C 16 3 2py
-0.000000 0.090299
2 C 18 5 2px
0.090281 -0.000005
2 C 19 6 2py
-0.000008 -0.277416
2 C 21 8 2px
-0.277397 -0.000021
2 C 22 9 2Pdxy
-0.000001 0.034154
2 C 24 11 2Pdz2
0.006042 0.000176
2 C 26 13 2Pdx2-y2
-0.034153 0.000000
-----------------------------------------------------------------------
Wavefunction = 3
Energy (eV) = -15.231882
-----------------------------------------------------------------------
Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi)
1 C 3 3 2py
-0.092695 -0.053524
1 C 5 5 2px
-0.053528 0.092701
1 C 6 6 2py
-0.214119 -0.123641
1 C 8 8 2px
-0.123662 0.214166
1 C 9 9 2Pdxy
0.017771 0.010260
1 C 13 13 2Pdx2-y2
-0.010258 0.017762
2 C 16 3 2py
-0.000006 0.107038
2 C 18 5 2px
-0.107045 -0.000006
2 C 19 6 2py
-0.000011 0.247253
2 C 21 8 2px
-0.247305 -0.000017
2 C 22 9 2Pdxy
-0.000002 0.020521
2 C 26 13 2Pdx2-y2
0.020511 0.000000
-----------------------------------------------------------------------
Wavefunction = 4
Energy (eV) = -4.640938
-----------------------------------------------------------------------
Atom Species Orb-global Orb-in-atom Orb-type Re(psi) Im(psi)
1 C 4 4 2pz
0.433839 -0.402835
1 C 7 7 2pz
0.080759 -0.074988
1 C 10 10 2Pdyz
0.046148 0.050250
1 C 12 12 2Pdxz
-0.050246 0.046144
2 C 17 4 2pz
-0.564889 -0.177423
2 C 20 7 2pz
-0.105154 -0.033028
2 C 23 10 2Pdyz
0.020084 -0.065194
2 C 25 12 2Pdxz
-0.065188 -0.020082
-----------------------------------------------------------------------
================================
As you can see, you can find some orbital types in the output like
this: 2Pdxz, 2Pdxy, 2Pdx2-y2, and so on. What's the mean of 2P ( it
is the capital letters "P", which is different from the symbol used for
"p" orbital, the latter is denoted by lower case letter "p" ) in these
orbital's names? Any hints will be highly appreciated.
Best
--
Hongyi Zhao <hongyi.z...@gmail.com>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
