Dear all,<br><br>I was looking into the outputfile from a postprocessing (pp.x) after a pw.x calculation on my system.<br>I wanted to extract the total potential quantity and plot it as a function of the z direction of the supercell.<br>
I did the following:<br>-----------------------------------------------------------------------------------------------------------------------------------------------<br> &inputpp<br> prefix = 'GphBN'<br>
outdir = '/pwscf/pwscftemp'<br> filplot = 'totalpotential'<br> plot_num= 1<br> /<br> &plot<br> nfile = 1<br> filepp(1) = 'totalpotential'<br> weight(1) = 1.0<br> iflag = 1<br>
output_format = 0<br> fileout = 'GphBN.gnplot.dat'<br> e1(1) =0.0, e1(2)=0.0, e1(3) = 1.0,<br> nx=192000<br> /<br>----------------------------------------------------------------------------------------------------------------------------------<br>
If I look at both output files (see below) 'totalpotential' and 'GphBN.gnplot.dat'<br>I do not understand how is the data to be plotted with gnuplot here in "GphBN.gnplot.dat" and the full data in "totalpotential" (5 columns) are related. The one column is it the average in z direction?<br>
I know that with plot_num=1 by default the potential will be spin-averaged. <br>Another question is how the different potentials are different (plot_num= 1 total potential V_bare+V_H + V_xc ,plot_num=2 local ionic potential, plot_num=12 the electric field potential). <br>
Is V_bare = local ionic potential?<br>How is total potential V_bare+V_H + V_xc different from the electric field potential?<br>I am interested in the total electric potential in calculations in the presence and absence of electric field ( I am using the following in the presence of electric filed edir = 3, eamp = 0.002, emaxpos = 0.9, eopreg = 0.2).<br>
--------------------------------------------------------'totalpotential'-------------------------------------------------------------------------------<br> ....<br> 70 4.259910804 12.294970759 11.227963295 3<br>
71 4.259926581 9.836214493 11.228072662 3<br> 72 4.259945285 7.377529247 11.228086126 3<br> 3.414200399E-01 3.420898384E-01 3.407294802E-01 3.408112774E-01 3.440581509E-01<br> 3.426524057E-01 3.428140929E-01 3.430148273E-01 3.423283018E-01 3.427130176E-01<br>
3.424372740E-01 3.422680372E-01 3.424230455E-01 3.423317492E-01 3.424503787E-01<br> 3.440523869E-01 3.444034467E-01 3.426318868E-01 3.418313371E-01 3.417314821E-01<br> 3.402036275E-01 3.421053762E-01 3.428673392E-01 3.412681868E-01 3.430908304E-01<br>
3.451312379E-01 3.428283840E-01 3.407963012E-01 3.426074688E-01 3.411862881E-01<br> 3.406467775E-01 3.431715737E-01 3.423139233E-01 3.434398025E-01 3.437502074E-01<br> 3.413280121E-01 3.414236222E-01 3.415523176E-01 3.416949249E-01 3.418094612E-01<br>
3.400160354E-01 3.427372898E-01 3.437505769E-01 3.422600449E-01 3.432866496E-01<br> 3.424645845E-01 3.425612921E-01 3.426129353E-01 3.423221876E-01 3.422905900E-01<br> 3.424888641E-01 3.421932866E-01 3.432029730E-01 3.445438145E-01 3.436578067E-01<br>
3.419195525E-01 3.420264752E-01 3.408357709E-01 3.407459436E-01 3.430922865E-01<br> 3.418709756E-01 3.417480974E-01 3.445203812E-01 3.444852323E-01 3.412360133E-01<br> 3.416179364E-01 3.424506322E-01 3.402039636E-01 3.421459303E-01 3.429597013E-01<br>
3.424540319E-01 3.441822843E-01 3.424522846E-01 3.410774814E-01 3.416922807E-01<br> 3.420352601E-01 3.417748242E-01 3.426931375E-01 3.421410511E-01 3.412679377E-01<br>...<br><br>------------------------------------------------------'GphBN.gnplot.dat'------------------------------------<br>
<br> 0.0000000000 0.3412975272<br> 0.0000052084 0.3412976427<br> 0.0000104167 0.3412977582<br> 0.0000156251 0.3412978738<br> 0.0000208334 0.3412979893<br>
0.0000260418 0.3412981049<br> 0.0000312502 0.3412982205<br> 0.0000364585 0.3412983361<br> 0.0000416669 0.3412984517<br> 0.0000468752 0.3412985673<br> 0.0000520836 0.3412986829<br>
0.0000572920 0.3412987985<br> 0.0000625003 0.3412989142<br> 0.0000677087 0.3412990298<br> 0.0000729170 0.3412991455<br> 0.0000781254 0.3412992612<br>.....<br>
<br> -------------------------------------------------------------------------------------------------------------------<br><br><br>If you have more clarifications I would be very thankful.<br>Thank you for your help.<br>
<br>Regards,<br><br><br><br>