[QE-users] Hartree potential plot as a function of vacuum size

Pedram Abbasi pabbasi at eng.ucsd.edu
Wed Nov 7 22:06:21 CET 2018

Hi All,

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





*Pedram A.*

Ph.D. Student
University of California, San Diego
Email: pabbasi at eng.ucsd.edu
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