[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 users
mailing list