<div dir="ltr">Dear cp2k Users, <div><br></div><div>I am doing a CDFT calculation, I am using the cp2k 6.1 version, I would like to print the cavity of the Becke constraint however I always get a failure and this appears. </div><div><br></div><div>I was wondering if you know how can I solve this?</div><div><br></div><div><br></div><div><br></div><div>
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<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* <span class="Apple-converted-space"> </span>___ <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>/ <span class="Apple-converted-space"> </span>\<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* [ABORT] <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>\___/ <span class="Apple-converted-space"> </span>mpi_file_write_at_ch @ mp_file_write_at_ch <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>|<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>O/|<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* /| |<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* / \<span class="Apple-converted-space"> </span>mpiwrap/message_passing.F:3317 *</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">I used for input this section </span></p></div><div><p class="p1"><span class="s1"><span class="Apple-converted-space"><br></span></span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>&BECKE_CONSTRAINT</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>STRENGTH <span class="Apple-converted-space"> </span>0.0 0.0 0.0</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>TARGET<span class="Apple-converted-space"> </span>7 7<span class="Apple-converted-space"> </span>55</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ADJUST_SIZE<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ATOMIC_RADII 0.37 0.73 1.0 1.32 0.77 1.35 0.75 1.32</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SHOULD_SKIP<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ATOMIC_CHARGES<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CAVITY_CONFINE<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CAVITY_PRINT<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CAVITY_SHAPE<span class="Apple-converted-space"> </span>VDW</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>EPS_CAVITY <span class="Apple-converted-space"> </span>9.9999999999999995E-06</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CUTOFF_TYPE<span class="Apple-converted-space"> </span>ELEMENT</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ELEMENT_CUTOFF <span class="Apple-converted-space"> </span>0.6 1.0 1.0 1.4 1.0 1.39 1.0 1.4</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space">
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</span></span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>IN_MEMORY<span class="Apple-converted-space"> </span>T</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">Andres Ortega-Guerrero </span></p><p class="p1"><span class="s1">EPFL - Sion - LSMO </span></p></div><style type="text/css">
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