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> ?? P.Blaha
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-
> 15671 FAX: +43-1-58801-15698
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Victor Y. Zenou
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BGU?
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> Why sometimes, FGL total force is not calculated?
Maybe because you did not specify the -fc convergence criterium? And in
case you did, maybe because convergence was not reached? (see the end of
case.dayfile)
Stefaan
> Sorry for the minimum info. I tried 3-D and got the following:
> Commandline: x optimize -up
> Program input is: "6 16 1.0 "
Why do you leave the default value of 16 in the input field for options 5-7 ??
For option 6: specify number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125
(5x5x5)
You h
If you want to optimize only a,b,c, it is NOT a 4D case, but a 3D (option 6,
not 7).
Then: nobody can help you, when you provide us just with:
error: command optimize upoptimize.def failed)
Once you "click" on the button, what screen do you get ?
Do you see something like:
Commandline: x
lt;
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> Peter Blaha
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> Getreidemarkt 9, A-1060 Vienna, Austria
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> Wien mailing list
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Victor Y. Zenou
PhD student
Department of Materials Engineering
BGU?
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As a little more information/explanation, calculating the forces is
slightly slower than not calculating them so by default they are not
calculated. (Calculating the forces used to be much, much slower, but
Peter managed to optimize this with a speed improvement of 10-100 some
time ago.)
On Fri, S
Materials Engineering
BGU?
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No. But you have to analyse your run in more detail.
Am 16.09.2011 02:23, schrieb Yundi Quan:
> Hi, When using k point parallelization, I usually request 4 nodes with 8
> cores/node. And for most of my jobs, walltime is 24 hours. However, cpu time
> is less than 1 hour.
> Is this normal?
>
>
> Y
Yes, w2web reads the crystal lattice (P, B, F, H) and takes automatically
the corresponding template.
However, w2web does not take into account the spacegroup (symmetry) and
cannot distinguish between eg. a "cubic P" and a "tetragonal P" lattice,
but uses always the same template (for a cubic case
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Hi,
Why sometimes, FGL total force is not calculated?
Yundi
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