Re: [SIESTA-L] Re: COOP Utility

Thu, 30 Sep 2010 10:21:43 -0700 

Marcos, Thanks a lot.
Your information will be very useful for my.

Thanks

El 30/09/2010 19:15, Marcos Veríssimo Alves escribió:

With mprop -h, one obtains, among other things:

(1)    /-[ If COOP selected; as many blocks as projections wanted ]
(2)    |    curve_name              # COOP curve name
(3)    |    Subset I of AO (*)      # Reference atoms or orbitals
(4)    |    d1 d2                   # Distance range
(5)    \-   Subset II of AO (*)     # Neighbour atoms or orbitals

(6) * SUBSET OF AO USING ATOM_SHELL NOTATION
(7)    List of atoms and shell groups of AO
(8)    General notation: ATOM_SHELL
(9) > ATOM:  Atomic symbol refers to all the atoms of that type
(10)              Integer number refers to the N-th atom in unit cell
(11) > SHELL: Integer1+Letter+Integer2
(12) > Integer1 refers to the n quantum number
(13) > Letter   refers to the l quantum number (s,p,d,f,g,h)
(14) > Integer2 refers to a single AO into the n-l shell
(15)                   Alternatively, alphanumerical strings can be used
(16)                     p-shells   1  y    d-shells   1  xy   4  xz
(17)                                2  z               2  yz   5  x2-y2
(18)                                3  x               3  z2
(19)    Particular cases:
(20) > Just ATOM is indicated: all the AO of the atom will be included
(21) > No value for Integer2:  all the AO of the shell will be included
(22)    Example: Ca_3p Al 4_4d3 5 O_2py

So, most likely, in Nguyen's example:

BaTiO3     # Name of the siesta output files (as in SystemLabel)
COOP      # calculation is a COOP analysis (could be DOS)
Ti-O # (line(2)) Name of the current curve: Coop/cohp for Ti-O which include Ti(3d, 4s,6p) and O(2s,2p) Ti # (lines(3,20)) Reference atom, for which you could have included a list of atomic orbitals. Since there's none, all the orbitals of the Ti will be included in the analysis. 
2.0  3.0    # (line(4)) Bond distance range in calculating COOP/COHP
O # (line(5)) Neighboring atoms, for which you could have included a list of atomic orbitals. Since there's none, all the orbitals of the O atoms in the range 2-3 Bohr will be included in the analysis. 
Ti3d-O2s  # Coop/Cohp for Ti(3d)-O(2s)
Ti_3d
2.0 3.0 # Bond distance range in calculating COOP/COHP
O_2s
Ti3d-O2p # Coop/Cohp for Ti(3d)-O(2p)
Ti_3d
2.0 3.0 # Bond distance range in calculating COOP/COHP
O_2p
The rest of the lines is pretty self-explanatory, I guess. Hope this helps. 

Marcos
2010/9/30 Gregorio García Moreno <[email protected] <mailto:[email protected]>> 

    Sorry, befere I write an erroneous sentence.
    Yes, I know that I can create mpr file with a text editor. But my
    doubt is that I can't understand each line of the mpr file in the
    Nguyen's mail. So I would need some specific about the meaning of
    the lines in mpr file.

    El 30/09/2010 18:51, Marcos Veríssimo Alves escribió:

        So that is the relevant question here - what the lines mean.

<<attachment: gjgarcia.vcf>>

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