Hi I have installed a new version of siesta(siesta-4.1-b3). In my new work I need the SpinPolarized calculation. I want to plot the PDOS of different elements so I make the executable pdos with change the siesta/util/pdosxml/m_orbital_chooser file. when I run this executable file on my old project without SpinPolarized calculation, it works well but it doesn't work in my new project. when i run it, these error printed and output is empty. best regards Fatemeh Badieian badieian@badieian-desktop:~/soft/siesta/siesta-4.1-b3/Util/pdosxml (copy)$ pdosxml h2o_dos.PDOS>pdosO.dat Found nspin element Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 1 1 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 2 2 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 -1 1 3 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 0 1 4 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 1 1 5 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 -1 2 6 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 0 2 7 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 1 1 2 8 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 2 -2 1 9 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 2 -1 1 10 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 2 0 1 11 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 2 1 1 12 1 O Orbital:(n.l.m.z.index.atom_index.species): 2 2 2 1 13 1 O badieian@badieian-desktop:~/soft/siesta/siesta-4.1-b3/Util/pdosxml (copy)$ badieian@badieian-desktop:~/soft/siesta/siesta-4.1-b3/Util/pdosxml (copy)$ pdosxml Fe10TiO2.PDOS>pdosO Found nspin element NOTE: Spin polarized system There will be two PDOS columns in the output file STOP data array full badieian@badieian-desktop:~/soft/siesta/siesta-4.1-b3/Util/pdosxml (copy)$
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