<div>Dear CP2K users and developpers,</div><div><br /></div><div><div dir="auto">I plan to study a reaction between two organic molecules in aqueous solution.</div>
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<div dir="auto">First I did some preliminary (RUN_TYPE ENERGY) tests for this fixed set of parameters</div>
<div dir="auto"> <br /></div><div dir="auto"> NGRIDS 4<br /> REL_CUTOFF 60</div><div dir="auto"><br /></div><div dir="auto"> EPS_DEFAULT 1.0E-12</div><div dir="auto"><br /></div><div dir="auto"> EPS_SCF 5.e-7</div><div dir="auto"><br />
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<div dir="auto">for the following cutoffs: 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200.</div>
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<div dir="auto">The plot of the energy (see first attachment) and the accuracy of the density at 400 Ry<br /></div><div dir="auto"><br /></div><div dir="auto"> Electronic density on regular grids: -1041.9999999944 0.0000000056<br /> Core density on regular grids: 1041.9999999996 -0.0000000004</div><div dir="auto"><br /></div><div dir="auto">show that 400 Ry seems OK although the rule that states that the largest
exponent (here 10.389228018317, for oxygen) times REL_CUTOFF (60 Ry) should be less than CUTOFF is not
satisfied.</div>
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<div dir="auto">Then I did a BOMD at this cutoff but changing these two different parameters</div><div dir="auto"><br /></div><div dir="auto"> EPS_DEFAULT 1.0E-10</div>
<div dir="auto"><br /></div><div dir="auto"> EPS_SCF 1.e-6</div><div dir="auto"><br />
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<div dir="auto">so that the accuracy on density has decreased (now more than 1e-8)<br /></div><div dir="auto"><br /></div><div dir="auto"> Electronic density on regular grids: -1041.9999999900 0.0000000100<br /> Core density on regular grids: 1041.9999999628 -0.0000000372</div>
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<div dir="auto">However the conserved quantity during the MD seems OK (see second plot).<br /></div>
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<div dir="auto">In your opinion, is the accuracy of this trajectory high enough or did I choose wrong parameters?<br /></div><div dir="auto"><br /></div><div dir="auto">Thanks in advance<br /></div></div>
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