Dear all, I am new to quantum espresso with wannier. I have installed the program and then run all the example. Now I want to calculate MLWF for FeO for that I have given the input as
# Wannier90 to get nnkp cat > feo.win << EOF #num_bands = 20 num_wann = 11 num_iter = 20 wannier_plot = true wannier_plot_supercell =3 #bands_plot = true begin kpoint_path L 0.5 0.5 0.5 G 0.0 0.0 0.0 G 0.0 0.0 0.0 X 0.5 0.0 0.5 end kpoint_path begin atoms_frac O1 0.25 0.25 0.25 O1 0.75 0.75 0.75 Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 end atoms_frac begin projections Fe1: d O1: p end projections #use_bloch_phases : T #begin unit_cell_cart #-1.613990 0.000000 1.613990 # 0.000000 1.613990 1.613990 #-1.613990 1.613990 0.000000 #end unit_cell_cart begin unit_cell_cart bohr -3.05 0.00 3.050 0.00 3.05 3.050 -3.050 3.050 0.000 end_unit_cell_cart mp_grid : 4 4 4 begin kpoints 0.0000 0.0000 0.0000 0.0000 0.2500 0.0000 0.0000 0.5000 0.0000 0.0000 0.7500 0.0000 0.2500 0.0000 0.0000 0.2500 0.2500 0.0000 0.2500 0.5000 0.0000 0.2500 0.7500 0.0000 0.5000 0.0000 0.0000 0.5000 0.2500 0.0000 0.5000 0.5000 0.0000 0.5000 0.7500 0.0000 0.7500 0.0000 0.0000 0.7500 0.2500 0.0000 0.7500 0.5000 0.0000 0.7500 0.7500 0.0000 0.0000 0.0000 0.2500 0.0000 0.2500 0.2500 0.0000 0.5000 0.2500 0.0000 0.7500 0.2500 0.2500 0.0000 0.2500 0.2500 0.2500 0.2500 0.2500 0.5000 0.2500 0.2500 0.7500 0.2500 0.5000 0.0000 0.2500 0.5000 0.2500 0.2500 0.5000 0.5000 0.2500 0.5000 0.7500 0.2500 0.7500 0.0000 0.2500 0.7500 0.2500 0.2500 0.7500 0.5000 0.2500 0.7500 0.7500 0.2500 0.0000 0.0000 0.5000 0.0000 0.2500 0.5000 0.0000 0.5000 0.5000 0.0000 0.7500 0.5000 0.2500 0.0000 0.5000 0.2500 0.2500 0.5000 0.2500 0.5000 0.5000 0.2500 0.7500 0.5000 0.5000 0.0000 0.5000 0.5000 0.2500 0.5000 0.5000 0.5000 0.5000 0.5000 0.7500 0.5000 0.7500 0.0000 0.5000 0.7500 0.2500 0.5000 0.7500 0.5000 0.5000 0.7500 0.7500 0.5000 0.0000 0.0000 0.7500 0.0000 0.2500 0.7500 0.0000 0.5000 0.7500 0.0000 0.7500 0.7500 0.2500 0.0000 0.7500 0.2500 0.2500 0.7500 0.2500 0.5000 0.7500 0.2500 0.7500 0.7500 0.5000 0.0000 0.7500 0.5000 0.2500 0.7500 0.5000 0.5000 0.7500 0.5000 0.7500 0.7500 0.7500 0.0000 0.7500 0.7500 0.2500 0.7500 0.7500 0.5000 0.7500 0.7500 0.7500 0.7500 end kpoints but it is showing following error: running wannier90 -pp for feo... done running pw2wannier90 in stand-alone mode for feo...------------------------------------------------------ -------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- done running wannier90 for feo... Error: Problem opening input file feo.sa.mmn Error: examine the output/error file for details done Please help. -- Sudipta koley Department of Physics IIT KHARAGPUR
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum