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
