Question about testing the cutoff

[Dragoon]

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

[Lucas Lodeiro]

are you using smoothers for density nad/or XC?

--
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+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0ea36737-8a30-4d6a-9811-1e493edbd407n%40googlegroups.com.

[Dragoon]

I didn't use smoothers for density/XC when testing the cutoffs. (input template attached)

But by the way, can I just add the smoothers for the cutoff without smoothers?

Thank you so much!

Zhuoran