[Pw_forum] average potential

Marcello Rosini marcello.rosini at unimore.it
Thu Aug 20 16:01:58 CEST 2009


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, Università 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++



More information about the Pw_forum mailing list