[Q-e-developers] Possibility of a bug in QE

[Paolo Giannozzi]

On Jun 13, 2011, at 24:30 , hitak at sas.upenn.edu wrote:

> I got error and the reply is "The number of arguments do not match"
> in Multigrid/cgmgd.f [...] I expect that I just add whichbc to  
> arguments
> in cgmg when QE calls it.

or remove the whichbc in the called subroutine: I think it is never  
used.
That part of the code is relevant only for calculations with non- 
periodic
boundary conditions using the direct countercharge method.

In more recent versions of QE (current is 4.3.1), that part of code has
been removed

Paolo
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222