[Pw_forum] Force calculation time in relaxation under electric field

[Paolo Giannozzi]

On Mon, Sep 21, 2015 at 3:52 PM, Mostafa Youssef <myoussef at mit.edu> wrote:

I'm a bit surprised because the time report of the same system without
> electric field and with a denser Kpoint grid (2x2x2) looks like:
>
>      init_run     :     38.32s CPU     39.48s WALL (       1 calls)
>      electrons    :   9042.53s CPU   9168.56s WALL (       8 calls)
>      update_pot   :      4.99s CPU      6.13s WALL (       7 calls)
>      forces       :    873.59s CPU    949.08s WALL (       8 calls)
>      stress       :   3211.03s CPU   3260.70s WALL (       8 calls)
>

with Hubbard U? this looks to me a more reasonable performance. I know
nothing about electric fields, other that it is hard to converge more often
than not. If you send me the output files of the two cases you mentioned,
I'll try to figure out if there is something wrong

Paolo


> Here the forces is just a tiny fraction of the electrons time.
>
>
> Regards,
> Mostafa
> MIT
>
>
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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