[CP2K-user] [CP2K:18162] Question about testing the cutoff

[Lucas Lodeiro]

are you using smoothers for density nad/or XC?

El jue, 8 dic 2022 a las 1:04, Dragoon (<longdragoonae at gmail.com>) escribió:

> Hi,
>
> I'm trying to setup an AIMD simulation of Mn2+ & 69 water.  I uses the PBE
> functional with the DZVP-MOLOPT-SR-GTH basis set and GTH pseudopotential. I
> ran the cutoff test following the  HOWTO tutorial on the CP2K website. Yet
> the results seem to have problems converging to 10E-6 Ha even till high
> cutoffs (with REL_CUTOFF=60).
>
> I'd like to know if I should be satisfied with the 1200 cutoff, or it is
> too high for practical MD runs, or I need to go even higher. Any help is
> appraciated.
>
> Thank you,
> Zhuoran
>
> Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid
> 3 | NG on grid 4 | NG on grid 5
>     400.00  -1277.6325420078  202343  100464  123990   82893      60
>     500.00  -1277.6308744433  169404  101502  154066   84558     220
>     600.00  -1277.6307319094  150400   95615  123897  139618     220
>     700.00  -1277.6309938928  145618   92190  116280  155442     220
>     800.00  -1277.6309476620  121932  101148  118245  119901   48524
>     900.00  -1277.6308976750  114245   96440  128844  120030   50191
>    1000.00  -1277.6309315617  105579  101216  110895  140582   51478
>    1200.00  -1277.6309197458   97971  104372  100464  123990   82953
>    1400.00  -1277.6309187324   93871   97967  109256  123878   84778
>    1600.00  -1277.6309191610   83296   72843  105770  109481  138360
>    1800.00  -1277.6309163143   75269   75131   95615  123897  139838
>    2000.00  -1277.6309162673   23907  121811   95679  113990  154363
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/0ea36737-8a30-4d6a-9811-1e493edbd407n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/0ea36737-8a30-4d6a-9811-1e493edbd407n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4P%2B%3DR2HzhexwxDjR%2B8uG4N3ae7-xB8KSBDXCFeZFRNCzRw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221208/c5605b7a/attachment.htm>