[QE-users] Calculating Potential Energy Profile

[Christoph Wolf]

Hi Dan,

pp.x is a bit sensitive to commas and spaces in my experience. The "safest"
way for me is to edit the input file in a terminal and not a more
sophisticated text editor (they might add spaces etc for formatting).

The "easiest" way to calculate this energy profile for me is to use pp.x
(plot_num=11) and then the average.x code to average in xy.

cat > pp.in << EOF
&INPUTPP
    prefix='xxx',
    outdir='./'
    filplot='pot.dat'
    plot_num =11
/
EOF

cat > average.in << EOF
1
pot.dat
1.0
300
3
3.00000
EOF

pp.x <pp.in
average.x <average.in

hope that helps!

Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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