Could you please explain me a little more about that? Is it plot number 7 for the wave function? What is the meaning of psi ? If I want to draw the wave function of two state nearest Fermi level, how should I do?
If possible, can you give me some hint to set up the input file for that? I hope to receive more help from you? > > > Dear all, > > > > I want to draw the wave function shape ( some KS orbitals near the Fermi >level). > > > I check the input of Post processing but there is no option to draw wave > > function. > > Have you read the documentation in Doc/INPUT_PP.txt ? > > ... > > +-------------------------------------------------------------------- > Variable: plot_num > > Type: INTEGER > Description: selects what to save in filplot: > > 0 = charge > > 1 = total potential V_bare + V_H + V_xc > > 2 = local ionic potential V_bare > > 3 = local density of states at e_fermi > > 4 = local density of electronic entropy > > 5 = STM images > > 6 = spin polarization (rho(up)-rho(down)) > > 7 = contribution of a selected wavefunction to the > (pseudo-)charge density. Noncollinear case: > contribution of the given state to the charge or > to the magnetization along the direction indicated > by spin_component (0 = charge, 1 = x, 2 = y, 3 = > z >) > > > > GS > > > > > > > > > Can we extract the shape of the wave function by PWscf? If possible, could >you > > > gives some instructions how to do that? > > > > > > I appreciate all your helps. > > > > Sincerely, ----------------------------------------------- Loc Duong Dinh Ms-Ph.D Student Sungkyunkwan Advanced Institute of Nanotechnology, Sungkyunkwan University, Suwon, 440-746, Korea Email: mambom1902 at yahoo.com, ddloc at skku.edu