[Pw_forum] relax question

[zhentang wang]

Dear Paolo and Miguel
I will try.
Thanks for your reply.


zhentangwang
2007/12/20, Paolo Giannozzi <giannozz at nest.sns.it>:
>
>
> On Dec 20, 2007, at 9:57 , Miguel Marti nez wrote:
>
> > Although 60 Ry looks reasonable, I don't really know.
> > However, as ecutwfc is more-or-less system independent,
> > you can take a simple Mn system (let's say fcc Mn with
> > celldm(1)~14 bohr, no need to use the full I-43m structure)
> > and check convergence.
>
> convergence should be perfect with ecutwfc=55Ry, quite
> reasonable with ecutwfc=35Ry and ecutrho=300Ry.
> Coming back to the original problem:
> - there are two paragraphs in the user guide, in section
>   "troubleshooting", for self-consistency problems and
>    for the "cdiaghg error" problem
> - it is very unlikely that the latter is a bug of the code
> - mathematical libraries are sometimes a source of
>    trouble: please try to replace mkl with internal
>    blas/lapack or with atlas
> - the cvs version uses a different (and hoperfully better)
>    distributed-matrix parallelization algorithm
> By the way: I seriously doubt that LDA is the good choice
> for Mn-doped GaAs
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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