[CP2K-user] [CP2K:18162] 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

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