Hi Giacomo, So there is no information on PDOS for the 456th atom in your file, and that is why your error occurs. Now you have either to try and get the info from pdos.xml file, or to find the source of error (look in the siesta output for weird stuff).
Regards, Andrey. В Tue, 9 Nov 2010 06:36:54 +0100 (CET) Giacomo Giorgi <[email protected]> пишет: > Hi Andrey, > well the answer is nothing is produced. > > According NMAX I based my choice about the suggestions I found in the > mailing list. > Thanks in advance! > Best, > G > > > On Tue, 9 Nov 2010, Andrey N. Sobolev wrote: > > > Hi Giacomo, > > > > And what's the output of the command > > > > cat anat.PDOS | grep "atom_index=\" 456\"" -B1 -A6 > > > > ? > > > > NMAX, by the way, is the dimension of DOS array, so it should be not > > less than the 4th parameter in the ProjectedDensityOfStates block. I > > guess, you do not need it to be this large. > > > > Regards, > > Andrey. > > > > > > ÿÿ Tue, 9 Nov 2010 03:16:56 +0100 (CET) > > Giacomo Giorgi <[email protected]> ÿÿÿÿÿÿÿÿÿÿ: > > > >> Hi Marcos > >> > >> [giac...@hadrianus pdosxml]$ head -n 4 anat.PDOS > >> <pdos> > >> <nspin>1</nspin> > >> <norbitals>7376</norbitals> > >> <energy_values units="eV"> > >> > >> ....any idea? > >> > >> Best! > >> G > >> > >> > >> > >> > >> On Mon, 8 Nov 2010, Marcos Veríssimo Alves wrote: > >> > >>> Giacomo, > >>> > >>> What do you see when you issue the command > >>> > >>> head -n 4 file.PDOS > >>> > >>> replacing file by the appropriate filename? > >>> > >>> Marcos > >>> > > > > > -- Researcher, General and theoretical physics dept., South Ural State University 454080, Pr. Lenina, 76, Chelyabinsk, Russia Tel: +7 351 265-47-13 [email protected]
