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.
Thanks &inputpp prefix = 'Bat' filplot = '110.scf' plot_num = 11 outdir = '../temp' / &plot 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 1.590572786E-01 1.595321813E-01 1.601254171E-01 1.608794199E-01 1.615244570E-01 1.622279439E-01 1.628719865E-01 1.637014129E-01 1.644881381E-01 1.650596305E-01 1.660171290E-01 1.667977184E-01 1.674111398E-01 1.683095864E-01 1.690701148E-01 1.69776317 . . . . *--* *Pedram A.* Ph.D. Student University of California, San Diego Email: [email protected]
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