[QE-users] Hartree potential plot as a function of vacuum size
pabbasi at eng.ucsd.edu
Wed Nov 7 22:06:21 CET 2018
I am trying to figure out an appropirate vaccum size for my slab
calculations. I used pp.x to post process the result of my SCF calculation
and plot the charge density or (potential) in Z direction. This is the
input file for my pp.x. My problem is that the output file that I get from
pp.x is a file with 4 columns of numbers that I don't know how to
interpret. I appreciate if you help me with this and tell how can I plot
them as a function of my vacuum size.
prefix = 'Bat'
filplot = '110.scf'
plot_num = 11
outdir = '../temp'
nfile = 1
filepp(1) = '110-2.scf'
weight(1) = 1.0
iflag = 1
output_format = 0
flieout = '110.scf.dat'
The out put file looks like this:
1.574002060E-01 1.576646933E-01 1.581223341E-01 1.586642244E-01
1.595321813E-01 1.601254171E-01 1.608794199E-01 1.615244570E-01
1.628719865E-01 1.637014129E-01 1.644881381E-01 1.650596305E-01
1.667977184E-01 1.674111398E-01 1.683095864E-01 1.690701148E-01
University of California, San Diego
Email: pabbasi at eng.ucsd.edu
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