Dear cp2k users and developers<div><br /></div><div>I tried to use cp2k (2023.2) to perform CDFT calculations. I tried the example (He+ + H, HeH-cdft-1) supplied with the code distribution. In this example, the constraint is defined as</div>
<div>TARGET 0.0</div>
<div>STRENGTH 0.0 </div><div>&ATOM_GROUP<br /></div><div> ATOMS 1..2</div><div> COEFF 1 -1</div><div> &END ATOM_GROUP</div><div>
<p>I can run this example successfully. In a second try, I modified the definition of the constraint following the online tutorial on Zn2+, the constraint is defined as</p><div>TARGET 1.0</div><div>STRENGTH 0.0 </div><div>&ATOM_GROUP<br /></div><div> ATOMS 1</div><div> COEFF 1 </div><div> CONSTRAINT_TYPE CHARGE</div>
<div> &END ATOM_GROUP</div><div>&DUMMY_ATOMS</div></div><div> ATOMS 2</div><div>&END DUMMY_ATOMS</div><div><br /></div><div>The calculation finished smoothly, but produced different finial energy ( -2.626510202989254 vs -2.623351221443904 ). The two cdftlog showed that both calculations converged to the desired charge state (see blow). Any suggestion on why this is the case and which calculation is correct?</div>
<div><br /></div><div>Thanks for your help!</div><div><br /></div><div>Best </div><div><br /></div><div>John</div><div>
<p><br /></p><p>The original constraint definition. </p><p> --------------------- Becke constraint information ---------------------</p>
<p> Atomic group : 1</p>
<p> Type of constraint : Charge density constraint</p>
<p> Target value of constraint : 0.000000000000</p>
<p> Current value of constraint : -0.000025394646</p>
<p> Deviation from target : -2.539E-05</p>
<p> Strength of constraint : 0.591096253419</p>
<p> ------------------------------------------------------------------------</p>
<p><br /></p>
<p> ------------------------------------------ CDFT atomic charges -------------------------------------------</p>
<p> #Atom Element Is_constraint Core charge Population (alpha, beta) Net charge Spin population</p>
<p> 1 He T 2.000 0.499 0.499 1.003 0.000</p>
<p> 2 H T 1.000 0.499 0.499 0.003 0.000</p>
<p><br /></p>
<p> Total Charge and Spin Moment: 1.005 0.000</p></div>
<div><p><br /></p><p>The modified constraint definition</p><p><span><span> </span>--------------------- Becke constraint information ---------------------</span></p><p><span><span> </span>Atomic group<span> </span>:<span> </span>1</span></p><p><span><span> </span>Type of constraint<span> </span>:<span> </span>Charge density constraint</span></p><p><span><span> </span>Target value of constraint<span> </span>: <span> </span>1.000000000000</span></p><p><span><span> </span>Current value of constraint : <span> </span>1.000004946096</span></p><p><span><span> </span>Deviation from target <span> </span>:<span> </span>4.946E-06</span></p><p><span><span> </span>Strength of constraint<span> </span>: <span> </span>1.173800395659</span></p><p><span><span> </span>------------------------------------------------------------------------</span></p><p><span></span><br /></p><p><span><span> </span>------------------------------------------ CDFT atomic charges -------------------------------------------</span></p><p><span><span> </span>#Atom<span> </span>Element <span> </span>Is_constraint <span> </span>Core charge<span> </span>Population (alpha, beta)<span> </span>Net charge<span> </span>Spin population</span></p><p><span><span> </span>1 <span> </span>He <span> </span>T <span> </span>2.000 <span> </span>0.500 <span> </span>0.500 <span> </span>1.000<span> </span>0.000</span></p><p><span><span> </span>2<span> </span>H <span> </span>F <span> </span>1.000 <span> </span>0.497 <span> </span>0.497 <span> </span>0.005<span> </span>0.000</span></p><p><span></span><br /></p><p>
</p><p> Total Charge and Spin Moment: 1.005 0.000</p><p><br /></p><p><br /></p><p><br /></p></div>
<p></p>
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