Why there is "d" orbital for Carbon atom

[zhuanghl]

Hi, I am using split_dos script to analyse the density of states of some Carbon atom after calcuations with PAW-PBE potential.

There are four columns in a output data file, say, DOS1.

The second column corresponds to "s" orbital
The third column corresponds to "p" orbital.
But why there is a fourth column, which represents "d" orbital.

Thanks.

[panda]

can you post your script? Have you plotted the output to see the contribution from the d-states? I believe (please someone correct me if I am wrong) that the d-states are not occupied states but virtual states, introduced into the calculation upon consideration of the basis set. Remember when you took computational chemistry or computational physics the idea of a minimal basis set or an extended basis set? Well, the extended basis set contains more orbitals than you "need" if that makes sense. Anyway, if you could post your script, your input file, your output file, and a plot of the results we could help you more, it is really hard to tell what your output is from your original question.

[forsdan]

The electron density is projected on the spherical harmonics with s, p, d symmetry regardless of what orbitals that are occupied. If there are no states (occupied nor unoccupied) with d symmetry the values in the d column will simply be zero (or very small) for all energies you have included bands for.

/Dan

<span class='smallblacktext'>[ Edited Wed May 12 2010, 01:19PM ]</span>