<div dir="ltr"><div dir="ltr"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:1029px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><div class="gmail-"><div id="gmail-:18t" class="gmail-ii gmail-gt" style="font-size:12.800000190734863px;margin:8px 0px 0px;padding:0px"><div id="gmail-:18s" class="gmail-a3s gmail-aXjCH" tabindex="-1"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi All,<div><br></div><div>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.</div><div><br></div><div>Thanks</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&inputpp</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">prefix = 'Bat'</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">filplot = '110.scf'</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">plot_num = 11</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">outdir = '../temp'</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&plot</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">nfile = 1</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">filepp(1) = '110-2.scf'</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">weight(1) = 1.0</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">iflag = 1</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">output_format = 0</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">flieout = '110.scf.dat'</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">The out put file looks like this:</p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1.574002060E-01  1.576646933E-01  1.581223341E-01  1.586642244E-01  1.590572786E-01</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  1.595321813E-01  1.601254171E-01  1.608794199E-01  1.615244570E-01  1.622279439E-01</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  1.628719865E-01  1.637014129E-01  1.644881381E-01  1.650596305E-01  1.660171290E-01</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  1.667977184E-01  1.674111398E-01  1.683095864E-01  1.690701148E-01  1.69776317</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">.</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">.</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">.</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">.</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><div><div dir="ltr" class="gmail-m_-1754659697984596552gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><b><font face="times new roman, serif">--</font></b></div><div dir="ltr"><b><font face="times new roman, serif">Pedram A.</font></b><div><font face="times new roman, serif"><b><br></b></font><div><div><font face="times new roman, serif">Ph.D. Student</font></div><div><font face="times new roman, serif">University of California, San Diego</font></div><div><font face="times new roman, serif">Email: <a href="mailto:pabbasi@eng.ucsd.edu" target="_blank">pabbasi@eng.ucsd.edu</a></font></div></div></div></div></div></div></div></div></div></div></div></div><div class="gmail-yj6qo"></div><div class="gmail-adL"></div></div></div><div class="gmail-hi"></div></div></div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div><div dir="ltr"><div><div><div><font face="times new roman, serif"></font></div></div></div></div></div></div></div></div></div></div>