Hallo everybody I am now extracting the average potential from some structures... The procedure used is the following:
I run pw.x, then I run pp.x with plot_num=1 and plot_num=2, finally average.x, with the sum of the two files obtained from pp.x Here the questions: 1. In pp.x, what is the V_bare? 2. when summing and averaging the total local potential I expect to find a zero average. This does not happen, is my procedure wrong? 3. Is pw.x able to print somewhere the total local potential in k-space, V(G)? how should I do? 4. Is it true for pw.x V(G=0)=0? I am trying to find some answer by reading the source code, but any help will be greatly appreciated. Thanks Marcello -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dipartimento di Fisica, Universit? di Modena e Reggio Emilia and S3 National Research Centre of CNR-INFM via campi 213/a - 41125 Modena - Italy tel: +39 059.205.5067 email: marcello.rosini at unimore.it www.nanomodelling.unimore.it ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
