For your Q#2. The general order is f(theta)*cos(0*phi), (f(theta)*cos(m*phi), f(theta)*sin(m*phi),m=1,l)
so l=0: s l=1: pz, px, py l=2: dz2, dxz, dyz, dx2-y2, dxy *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed, Oct 3, 2018 at 2:04 PM Asad Mahmood <[email protected]> wrote: > Hi all, > I did scf calculation (using pw.x) with flags lspinorb = .true and > noncolin = .true. > Then I run projwfc.x (for pdos). Following files were generated: > 1) *pdos_atom#1(C)_wfc#1(s)* > 2)* pdos_atom#1(C)_wfc#1(s_j0.5)* > 3) *pdos_atom#1(C)_wfc#2(p)* > 4)* pdos_atom#1(C)_wfc#2(p_j0.5)* > 5) *pdos_atom#1(C)_wfc#3(p_j1.5)* > where #4 file had 4 columns which were shown as: > > *# E(eV) ldos(E) pdos(E)_1 pdos(E)_2 * > and #5 file had 6 columns as shown below: > > *# E(eV) ldos(E) pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4 * > > *Q#1: *Can someone explain what does these suffix (_1, _2, _3, etc) mean? > Clearly , j1.5 and j0.5 are due to L+/S and L-S respectively. > *Q#2:* How can we think of px, py and pz from these new labelled files? > > Regards, > Asad Mahmood, > Research Assistant > Department of Physics > Q.A.U, Islamabad, > Pakistan > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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