[Pw_forum] two notations

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Feb 21 03:42:14 CET 2008

Dear Alan,

Here is a useful sketch from projwfc.f90

!In the non-collinear, spin-orbit case (i.e. if there
is at least one  
!   fully relativistic pseudopotential) wavefunctions
are projected
!   onto eigenstates of the total angular-momentum.
!   Projected DOS are written to file
!   where N = atom number , X = atom symbol, M = wfc
number, l=s,p,d,f
!   and j is the value of the total angular momentum.
!   In this case the format is
!      E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)

As concerns the second question the coefficients can
be considered as the weight of appropriate atomic
state to the energy band for a given k-point.
Please read carefully your output file, projected
atomic states are shown at the beginning of the file
(**.pdos.out usually).    
In your case you can say that atomic state #1 (see
atom type and symmetry) contributes mainly to  a band
you have chosen for a k-point (you have not shown

--- alan chen <chenhanghuipwscf at gmail.com> wrote:

> Dear PWSCF users,
>      I have a question about two notations used in
> the PWSCF output files.
>      In the output file of atomic projected DOS, we
> have: 'state # 27:
> atom   5 (O  ), wfc  2 (l=1 m= 3)'. Here 'l=1' means
> p-state. Physically we
> have 'm' quantum number which takes values of -1, 0
> , 1. Is the
> correspondence of the notation of 'm' in PWSCF to
> real quantum number as
> follows: -1 => 1, 0 => 2, 1=> 3? Or you make some
> linear combinations of
> original quantum states and relabel them as m=1,2,3?
>      Also in the output file of atomic projected
> DOS, we have:  "psi =
> 0.974*[#  1]+0.014*[#  5]+0.007*[# 14]+0.002*[#
> 11]+0.001*[# 21]+0.001*[#
> 25]+''. Is 'psi' the wave function or the modulous
> square of the wave
> function? If 'psi' is the wave function, then why
> the coefficients in the
> decomposition are always positive? The coefficients
> are supposed to be the
> overlap of the Block state and one atomic orbital
> and are generally complex.
>      Thank you very much.
> Hanghui Chen
> Department of Physics, Yale University
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com

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