Hi all, I have recently performed a calculation of the PDOS for a system with 323 atoms. Actually, not only for this one, but for other 30 systems as well (thank the heavens the other 30 systems have 90 atoms, at most...). However, I noticed that I had compiled siesta without the -DWXML_INIT_FLAG when I tried to extract the PDOS with the pdoswxml utility. The thiing is, all my calculations were made non-spin-polarized and still, the PDOS shows an '*' (asterisk) when it comes to the field of the quantum number 'm'. Why is that so? Putting the question more clearly, why is it that, in a non-spin-polarized calculation, we still have the field 'm' appearing in the PDOS file?
In a more practical note, if I specify that I want only the pdos corresponding to the angular momentum channel (say) p of a certain species, does pdoswxml disregard the information on m, even if it is wrong but in the right format? For example, suppose that I replaced all the * for 0 or 1 and ask pdoswxml to get only the pdos pertaining to a given angular momentum of the system, does it still give me the pdos correctly? The reason I ask is because using sed it might be not too difficult to "save" the data which in principle are correct, instead of spending almost 6 cpu days to re-do it because of a simple, stupid, formatting error... Cheers :P , Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. Free translation: Gort, Google is your friend. Google is your friend. Google is your friend.
