Giacomo, What do you see when you issue the command
head -n 4 file.PDOS replacing file by the appropriate filename? Marcos On Mon, Nov 8, 2010 at 2:33 PM, Giacomo Giorgi <[email protected]> wrote: > Dear All, > I am facing a problem with pdosxml utility that I am not able > to solve. > > I have a system consisting of about 600 atoms. > I would like to extract the PDOS due to the 456th atom > > according to this requirement I updated the m_orbital_chooser.f90 in > the > following way > > ! > ! This file is part of the SIESTA package. > ! > ! Copyright (c) Fundacion General Universidad Autonoma de Madrid: > ! E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal > ! and J.M.Soler, 1996-2006. > ! > ! Use of this software constitutes agreement with the full conditions > ! given in the SIESTA license, as signed by all legitimate users. > ! > module m_orbital_chooser > ! > ! Determines which orbitals to consider when processing PDOS data > ! > type, public :: orbital_id_t > integer :: n > integer :: l > integer :: m > integer :: z > integer :: index > integer :: atom_index > character(len=40) :: species > end type orbital_id_t > > public :: want_orbital > > CONTAINS > > function want_orbital(orbid) result(wantit) > type(orbital_id_t), intent(in) :: orbid > logical :: wantit > > ! > ! Examples > ! > ! 1. Want only s-orbitals > ! > ! wantit = ( orbid%l == 0 ) > ! > ! 2. Want only n=3 orbitals > ! > ! wantit = ( orbid%n == 3 ) > ! > ! 2. Want 3p orbitals > ! > ! wantit = ( ( orbid%n == 3 ) .and. (orbid%l == 0 ) ) > ! > ! 3. Want Oxygen orbitals > ! > ! wantit = ( orbid%species == "O" ) > ! > ! wantit = .true. > ! > wantit = ( orbid%atom_index == 456 ) > > end function want_orbital > > end module m_orbital_chooser > > > and similarly I increased NMAX in pdos.f90 file up to 4000000 (!!!) > > I compiled successfully but when I read the .PDOS file I got this > message: > > [giac...@hadrianus pdosxml]$ ./pdos anat.PDOS > 456.dat > > Found nspin element > Too many numbers in nspin element. Taking first one. > forrtl: severe (59): list-directed I/O syntax error, unit -5, file > Internal List-Directed Read > Image PC Routine Line > Source > pdos 000000000045D0FF Unknown Unknown > Unknown > pdos 000000000045B5DE Unknown Unknown > Unknown > pdos 0000000000440178 Unknown Unknown > Unknown > pdos 0000000000410B72 Unknown Unknown > Unknown > pdos 00000000004107D3 Unknown Unknown > Unknown > pdos 000000000042589A Unknown Unknown > Unknown > pdos 0000000000424E7D Unknown Unknown > Unknown > pdos 0000000000402B0E Unknown Unknown > Unknown > pdos 000000000040705C Unknown Unknown > Unknown > pdos 0000000000403F81 Unknown Unknown > Unknown > pdos 00000000004026AA Unknown Unknown > Unknown > libc.so.6 0000003ED1D1C40B Unknown Unknown > Unknown > pdos 00000000004025EA Unknown Unknown > Unknown > > I think it is related to the size of the system since when I read the > h2o_pdos.PDOS file in the example directory I do not find any problem > in > extracting the PDOS of each atomic species. > > Can anybody help me in fixing this doubt? > Very best, > Giacomo > > > > >
