Yet another trivial Quantum Espresso post processing tool,
that probably does not require any documentation when you run it interactively
but it is useful to have the namelist written somewhere, to be able to write scripts.
So here is the input file for plotrho.x
cat > plotrho_input.in <<EOF
filename_in.dat
filename_out.ps
y or n
min_rho max_rho n_levels
EOF
filename_in.dat :
This is the file that holds the charge density information. It is generally generated by a previous program (pw.x + pp.x)
From this file, the plotrho.x reads the origin of the cell ( r0=(0,0,0) ), atomic positions, real space grid the density is written to filename.in, and of course the density to be plotted.
filename_out.ps :
the charge density plot that would be produced.
( y | n ) :
Answer to the question "Do you want to use logarithmic scale ? "
min_rho max_rho:
Minimum and maximum of the scale of the contour plot.
n_levels
how many levels this charge density range will be divided to for the contour plot.
Remember, whenever you are in doubt, run interactively for the code to prompt you what is what.
have fun!
that probably does not require any documentation when you run it interactively
but it is useful to have the namelist written somewhere, to be able to write scripts.
So here is the input file for plotrho.x
cat > plotrho_input.in <<EOF
filename_in.dat
filename_out.ps
y or n
min_rho max_rho n_levels
EOF
filename_in.dat :
This is the file that holds the charge density information. It is generally generated by a previous program (pw.x + pp.x)
From this file, the plotrho.x reads the origin of the cell ( r0=(0,0,0) ), atomic positions, real space grid the density is written to filename.in, and of course the density to be plotted.
filename_out.ps :
the charge density plot that would be produced.
( y | n ) :
Answer to the question "Do you want to use logarithmic scale ? "
min_rho max_rho:
Minimum and maximum of the scale of the contour plot.
n_levels
how many levels this charge density range will be divided to for the contour plot.
Remember, whenever you are in doubt, run interactively for the code to prompt you what is what.
have fun!
7 comments:
thanks for you post (Y)!
Thanks. Very useful
Great blog. I love Quantum Espresso... though I always forget how to use pp.x, plot{rho,band}.x, etc... and Google always leads me to this blog. Thanks for the reminders! I should start blogging my secret tricks ...
Cheers
In my ps graph, it seems to have grid lines (nx=40=ny in my pp.x input file). Do you know how to remove them?
PlotRho.X yazılımını nereden bulabilirim?
very helpful! thank you
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