[Pw_forum] GGA+U band structurs

FARAH MARSUSI marsusi at aut.ac.ir
Wed Feb 15 11:06:12 CET 2017


Dear all,

Both of "set_hubbard_l.f90" and also "tabd.f90" are working nicely for both scf and nscf runs after editing them for C and F atoms. Therefore, I could get the correction to the energy levels and magnetic comment using GGA+U. However, by executing bands.in to plot predicted GGA+U bands in desired paths, I have received this message: " Error in routine set_hubbard_l (1):   pseudopotential not yet inserted"! 

F. Marsusi,

Department of Physics,
Amirkabir University of Technology.​
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