<p>Dear CP2K community and developers,</p><p>I am currently performing some constrained DFT calculations using CP2K. While the GEO_OPT with constrained DFT runs without any issues, I encountered an error stating "Grids incompatible" after two SCF cycles when attempting a CELL_OPT with the same constraints.</p><p>Does anyone have any insights into what might be causing this issue?</p><p>Thank you in advance for your assistance!</p><p><br /></p><div>
<p>---------------------------------- CDFT --------------------------------------</p>
<p><br /></p>
<p><br /></p>
<p> SCF WAVEFUNCTION OPTIMIZATION</p>
<p><br /></p>
<p> Step Update method Time Convergence Total energy Change</p>
<p> ------------------------------------------------------------------------------</p>
<p><br /></p>
<p> *******************************************************************************</p>
<p> * ___ *</p>
<p> * / \ *</p>
<p> * [ABORT] *</p>
<p> * \___/ Grids incompatible *</p>
<p> * | *</p>
<p> * O/| *</p>
<p> * /| | *</p>
<p> * / \ pw/pw_methods.F:1022 *</p>
<p> *******************************************************************************</p>
<p><br /></p>
<p><br /></p>
<p> ===== Routine Calling Stack ===== </p>
<p><br /></p>
<p> 15 pw_integral_ab</p>
<p> 14 cdft_constraint_integrate</p><p><br /></p><p>Best,</p><p>Elham</p><div><br /></div><div> </div></div>
<p></p>
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