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. В Tue, 9 Nov 2010 03:16:56 +0100 (CET) Giacomo Giorgi <[email protected]> пишет: > 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]
