<div dir="ltr"><div><div>Dear all,<br></div>I am new to quantum espresso with wannier.<br></div>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<br><br clear="all"><div># Wannier90 to get nnkp<br>cat > feo.win << EOF<br>#num_bands = 20<br>num_wann = 11 <br>num_iter = 20<br>wannier_plot = true<br><br>wannier_plot_supercell =3<br>#bands_plot = true<br>begin kpoint_path<br>L 0.5 0.5 0.5 G 0.0 0.0 0.0<br>G 0.0 0.0 0.0 X 0.5 0.0 0.5<br>end kpoint_path<br><br>begin atoms_frac<br> O1 0.25 0.25 0.25<br> O1 0.75 0.75 0.75<br> Fe1 0.0 0.0 0.0<br> Fe2 0.5 0.5 0.5<br>end atoms_frac<br><br>begin projections<br>Fe1: d<br>O1: p<br>end projections<br><br>#use_bloch_phases : T<br><br>#begin unit_cell_cart<br>#-1.613990 0.000000 1.613990<br># 0.000000 1.613990 1.613990<br>#-1.613990 1.613990 0.000000<br>#end unit_cell_cart<br><br>begin unit_cell_cart<br>bohr<br>-3.05 0.00 3.050<br> 0.00 3.05 3.050<br>-3.050 3.050 0.000 <br>end_unit_cell_cart<br><br>mp_grid : 4 4 4<br><br>begin kpoints<br>0.0000 0.0000 0.0000<br>0.0000 0.2500 0.0000<br>0.0000 0.5000 0.0000<br>0.0000 0.7500 0.0000<br>0.2500 0.0000 0.0000<br>0.2500 0.2500 0.0000<br>0.2500 0.5000 0.0000<br>0.2500 0.7500 0.0000<br>0.5000 0.0000 0.0000<br>0.5000 0.2500 0.0000<br>0.5000 0.5000 0.0000<br>0.5000 0.7500 0.0000<br>0.7500 0.0000 0.0000<br>0.7500 0.2500 0.0000<br>0.7500 0.5000 0.0000<br>0.7500 0.7500 0.0000<br>0.0000 0.0000 0.2500<br>0.0000 0.2500 0.2500<br>0.0000 0.5000 0.2500<br>0.0000 0.7500 0.2500<br>0.2500 0.0000 0.2500<br>0.2500 0.2500 0.2500<br>0.2500 0.5000 0.2500<br>0.2500 0.7500 0.2500<br>0.5000 0.0000 0.2500<br>0.5000 0.2500 0.2500<br>0.5000 0.5000 0.2500<br>0.5000 0.7500 0.2500<br>0.7500 0.0000 0.2500<br>0.7500 0.2500 0.2500<br>0.7500 0.5000 0.2500<br>0.7500 0.7500 0.2500<br>0.0000 0.0000 0.5000<br>0.0000 0.2500 0.5000<br>0.0000 0.5000 0.5000<br>0.0000 0.7500 0.5000<br>0.2500 0.0000 0.5000<br>0.2500 0.2500 0.5000<br>0.2500 0.5000 0.5000<br>0.2500 0.7500 0.5000<br>0.5000 0.0000 0.5000<br>0.5000 0.2500 0.5000<br>0.5000 0.5000 0.5000<br>0.5000 0.7500 0.5000<br>0.7500 0.0000 0.5000<br>0.7500 0.2500 0.5000<br>0.7500 0.5000 0.5000<br>0.7500 0.7500 0.5000<br>0.0000 0.0000 0.7500<br>0.0000 0.2500 0.7500<br>0.0000 0.5000 0.7500<br>0.0000 0.7500 0.7500<br>0.2500 0.0000 0.7500<br>0.2500 0.2500 0.7500<br>0.2500 0.5000 0.7500<br>0.2500 0.7500 0.7500<br>0.5000 0.0000 0.7500<br>0.5000 0.2500 0.7500<br>0.5000 0.5000 0.7500<br>0.5000 0.7500 0.7500<br>0.7500 0.0000 0.7500<br>0.7500 0.2500 0.7500<br>0.7500 0.5000 0.7500<br>0.7500 0.7500 0.7500<br>end kpoints<br><br></div>but it is showing following error:<br> running wannier90 -pp for feo... done<br> running pw2wannier90 in stand-alone mode for feo...------------------------<wbr>------------------------------<wbr>--------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD <br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>------------------------------<wbr>------------------------------<wbr>--------------<br> done<br> running wannier90 for feo... Error: Problem opening input file feo.sa.mmn<br>Error: examine the output/error file for details<br> done<br><br>Please help.<br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">Sudipta koley<br>Department of Physics<br>IIT KHARAGPUR</div>
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