[Pw_forum] Problem getting projections and .mmn file
sudipta
sudiptakoley20 at gmail.com
Tue Aug 9 11:08:39 CEST 2016
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
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