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