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[St Druid <tq02ksu@gmail.com>]

Thank you for your advice!
I will think over it.

On Thu, Jun 11, 2009 at 5:42 AM, matthieu
verstraete<matthieu.jean.verstraete@gmail.com> wrote:
> As Pierre-Matthieu said, it depends what you want to look at, and how
> severe you need to be. In the case of elphon, the problem is that you
> need to use matrix elements of the perturbed potential, which contain
> explicit wavefunctions (not integrated over k or bands). Therefore,
> the tolwfr ensures that the wavefunctions will be converged as well,
> not just the energy or potential or forces. Globally speaking tolwfr
> is the slowest quantity to converge, although as PMA said you can
> always find pathological cases where one tolwfr is converged but
> tolvrs not (I have seen this) or the other way around (seen that too).
> So: always check your final ETOT line and think about what you are
> calculating and what needs to be precise!
>
> Matthieu
>
> On Mon, Jun 8, 2009 at 9:23 AM, St Druid<tq02ksu@gmail.com> wrote:
>> Dear PMA, LUO
>> Thank you for your reply, i got it.
>> tolvrs is a very good convergent criterion. But one can relax the
>> system using voldfe to get relevant stable coordination at first time.
>>
>> OK. thank you.
>>
>> sincerely.
>>
>>
>> --
>> B.W. Dong
>> State Key Laboratory of Superhard Materials,
>> Jilin University, Changchun, China. 130012
>>
>> tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]
>>
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
>
> Mail : matthieu.jean.verstraete@gmail.com
> http://www-users.york.ac.uk/~mjv500
>
>



-- 
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]