[Pw_forum] "charge is wrong" error

Paolo Giannozzi giannozz at democritos.it
Tue Mar 3 14:35:04 CET 2009

Gabriele Sclauzero wrote:

> I think that CG style diagonalization has not been parallelized 
> like the Davidson one, so these lines at the beginning
> of your output sound strange to me.
>>      >      a parallel distributed memory algorithm will be used,
>>      >      eigenstates matrixes will be distributed block like on
>>      >      ortho sub-group =    2*   2 procs

they aren't strange. This is for "subspace diagonalization",
which is not directly used in CG diagonalization, but it is
used in i) calculating starting wavefunctions, and ii) rotating
wavefunctions before starting a new diagonalization (it is
equivalent to first-order perturbation theory and improves
quite a bit the subsequent diagonalization).

Anyway I verified that the problem with charge is present only
in parallel execution, both for CG and Davidson, irrespective
whether subspace diagonalization is parallel or not

Paolo Giannozzi, Democritos and University of Udine, Italy

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