Dear CP2K users,<div>I'm trying to simulate a molten cerium chloride system with 40CeCl3 molecules. Before performing any extensive calculation, I'm trying to benchmark the cutoff energy used in the DFT section by performing single-point energy calculations. I'm using DZVP basis sets for Ce & Cl with PBE functional by taking 800 Ry as a benchmark for comparison. </div><div><br /></div><div>For a Relative cutoff of 60 Ry </div><div>Cutoff Energy(Ha) Delta E (kJ/mol) wrt. 800 Ry</div><div>350 Ry <span style="white-space: pre;"> </span>-3357.32389476218<span style="white-space: pre;"> </span> 3.61119311934135<br />550 Ry <span style="white-space: pre;"> </span>-3357.3063307436<span style="white-space: pre;"> </span> 49.7255239006927<br />600 Ry <span style="white-space: pre;"> </span>-3357.27607335904<span style="white-space: pre;"> </span> 129.166287063426<br />650 Ry <span style="white-space: pre;"> </span>-3357.28237568966<span style="white-space: pre;"> </span> 112.619518020088<br />700 Ry <span style="white-space: pre;"> </span>-3357.31280473755<span style="white-space: pre;"> </span> 32.7280527853891<br />750 Ry <span style="white-space: pre;"> </span>-3357.31982535559<span style="white-space: pre;"> </span> 14.2954201205428<br />800 Ry <span style="white-space: pre;"> </span>-3357.32527019281<span style="white-space: pre;"> </span> 0.00000000000000<br /></div><div><br /></div><div>Similarly, For a Relative cutoff of 100 Ry</div><div>Cutoff Energy(Ha) Delta E (kJ/mol) wrt. 800 Ry<br /></div><div>350 Ry <span style="white-space: pre;"> </span>-3357.31559413633<span style="white-space: pre;"> </span> -49.9141589061937<br />550 Ry <span style="white-space: pre;"> </span>-3357.3107413093<span style="white-space: pre;"> </span> -37.1730615379035<br />600 Ry <span style="white-space: pre;"> </span>-3357.29750596273<span style="white-space: pre;"> </span> -2.42365911922866<br />650 Ry <span style="white-space: pre;"> </span>-3357.33819509308<span style="white-space: pre;"> </span> -109.252970852155<br />700 Ry <span style="white-space: pre;"> </span>-3357.32224091494<span style="white-space: pre;"> </span> -67.3652761456795<br />750 Ry <span style="white-space: pre;"> </span>-3357.30040482541<span style="white-space: pre;"> </span> -10.0346230856023<br />800 Ry <span style="white-space: pre;"> </span>-3357.29658283985<span style="white-space: pre;"> </span> 0.00000000000000<br /></div><div><br /></div><div>So, I'm not finding a convergence of energy or any particular trend at any cutoff (for both relative cutoff cases). Can anyone suggest some parameter changes that may be used to achieve convergence? Any help would be appreciated. </div><div><br /></div><div>Regards</div><div>Aditya</div><div><br /></div><div><br /></div><div><br /></div>
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