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 "filpdos".pdos_atm#N(X)_wfc#M(l_j), ! 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 here). Bests, Eyvaz. --- 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 ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping
