Dear Marcos, David, Thank you for pointing out the meaning of the z-"flag" on the PDOS file.
Yet, have you actually plotted the PDOS for spin-polarized systems at some point? I created a small script to plot the PDOS for a very simple system: A Mn dimer. I know the eigenvalues are very close to those obtained from a trusted plane wave code. The occupations as obtained from the EIG file and the location of the fermi levels from standard output are also consistent with the results from that plane wave code.If things are as both of you indicate, I should get, for the first column
of the <data> the up-spin states at particular energies, and the corresponding down spin entries from the second column. Instead, what I have is a second column filled with zeroes (not a single peak when plotted, see red line in attached figure), and a first column that actually resembles the *sum* of spins (blue line; I am attaching a figure for clarity, hope it is okay). I know there are issues with non-ortonomal basis sets and that it is valid to get negative dos from those but, really, it looks like what I am getting is not the spin-up component but rather the sum. I am looking into the pdosg.F file to try to fix it (line 206). Can not determine how to do it momentarily. Comments and help on this matter will be greatly appreciated. Best, Salvador.
<<attachment: Mn2.tif>>
