[Pw_forum] convergence not achived

[Paolo Giannozzi]

On Aug 10, 2007, at 18:08 , shruba at gmail.com wrote:

> I am facing convergence problem [....] Here is my sample input

it looks like an entry in a contest for "most complicated input".
Please remove everything that is either not needed or you do not
know what it is about. The first step in any supercell calculation is
to reproduce the data for the original cell. If you have the same
physical system with a different description (i.e. same atomic
positions, same cutoff, same k-point grid in the extended k-space
etc) you should get exactly the same results, apart from minor
numerical noise.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy