I didn't use smoothers for density/XC when testing the cutoffs. (input template attached)<div>But by the way, can I just add the smoothers for the cutoff without smoothers?</div><div><br></div><div>Thank you so much!</div><div>Zhuoran</div><div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月8日星期四 UTC-5 10:29:37<Lucas Lodeiro> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">are you using smoothers for density nad/or XC?</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue, 8 dic 2022 a las 1:04, Dragoon (<<a href data-email-masked rel="nofollow">longdr...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>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). </div><div><br></div><div>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.</div><div><br></div><div>Thank you,</div><div>Zhuoran</div><div><br></div><div>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<br></div><div> 400.00 -1277.6325420078 202343 100464 123990 82893 60<br> 500.00 -1277.6308744433 169404 101502 154066 84558 220<br> 600.00 -1277.6307319094 150400 95615 123897 139618 220<br> 700.00 -1277.6309938928 145618 92190 116280 155442 220<br> 800.00 -1277.6309476620 121932 101148 118245 119901 48524<br> 900.00 -1277.6308976750 114245 96440 128844 120030 50191<br> 1000.00 -1277.6309315617 105579 101216 110895 140582 51478<br> 1200.00 -1277.6309197458 97971 104372 100464 123990 82953<br> 1400.00 -1277.6309187324 93871 97967 109256 123878 84778<br> 1600.00 -1277.6309191610 83296 72843 105770 109481 138360<br> 1800.00 -1277.6309163143 75269 75131 95615 123897 139838<br> 2000.00 -1277.6309162673 23907 121811 95679 113990 154363<br></div>
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