Dear Prof. Lannuzzi<div><br /></div><div>The previous quintet calculation did not have the "ADDED_MOS". Using ATOMIC guess, I have MO_CUBES in the PRINT section of DFT, but got the same error. Please see attached outputs (I did not include the generated cube files). I am using 2023.2. Maybe my compilation have some issues? or should I try other version of cp2k? Thanks!</div><div><br /></div><div>Best wishes</div><div><br /></div><div>Peng</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 24, 2023 at 11:45:52 AM UTC-4 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><br></div><div>Dear John, </div><div><br></div><div>The restart does not work if the previous calculation had ADDED_MOS, but the ATOMIC guess should work. </div><div>You have to keep the MO_CUBES in the PRINT section of DFT<br></div><div>It works for me. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 24, 2023 at 4:51:09 PM UTC+2 John Zhang wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Dr Lannuzzi<div><br></div><div>Thank your for your response!</div><div><br></div><div>Following you suggestions, I performed a few test calculations (without the ADDED_MOS)</div><div><br></div><div>1. Starting from the ATOMIC guess with singlet spin multiplicity. The calculation stopped at the beginning of "Performing wfn mixing" and the error message looks like (I pasted only a few lines) </div><div>"PBLAS ERROR 'Array subscript out of bounds: JX = 7, DESCX[N_] = 4'</div><div>from {0,7}, pnum=7, Contxt=0, in routine 'PDCOPY'.</div><div>PBLAS ERROR 'Parameter number 4 had an illegal value'</div><div>from {0,7}, pnum=7, Contxt=0, in routine 'PDCOPY'.</div><div>{0,7}, pnum=7, Contxt=0, killed other procs, exiting with error #-4.</div><div>"</div>
<div><br></div><div>2. if the calculation started using the quintet wave function, it immediately stopped and the error message is "Number of occupied MOs on restart unit larger than allocated MOs"</div><div><br></div><div>I also checked the examples in the tests, but I cannot figure out what the problem is. Any insight? Thank you again!</div><div><br></div><div>Best wishes</div><div><br></div><div>John</div>
<div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 24, 2023 at 7:10:30 AM UTC-4 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear John<div><br></div><div>I think that your input might work if you remove the key ADDED_MOS from SCF.</div><div>Anyway, the input structure for wfn_mix has slightly changed in most recent version of the code. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 21, 2023 at 7:52:11 PM UTC+2 John Zhang wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<p>Hi</p><p>I want to obtain an open-shell singlet state wave function for a C2 molecule using the WFN_MIX function. I first performed a quintet state calculation (converged smoothly) and tried to use this quintet state wave function as the initial guess in the following open-shell singlet state calculation. In the WFN_MIX section, I tried to flip the spin of the original HOMO and HOMO-1 orbitals (Also see the attached input)</p>
<p> &WFN_MIX</p><p> &UPDATE</p>
<p> RESULT_MO_INDEX -1</p>
<p> RESULT_SPIN_INDEX BETA</p>
<p> RESULT_SCALE 0.00000</p>
<p><br></p>
<p> ORIG_MO_INDEX 2</p>
<p> ORIG_SPIN_INDEX ALPHA</p>
<p> ORIG_SCALE 1.0000</p>
<p><br></p>
<p> ORIG_IS_VIRTUAL .FALSE.</p>
<p> &END UPDATE</p>
<p><br></p>
<p> &UPDATE</p>
<p> RESULT_MO_INDEX -2</p>
<p> RESULT_SPIN_INDEX BETA</p>
<p> RESULT_SCALE 0.00000</p>
<p><br></p>
<p> ORIG_MO_INDEX 1</p>
<p> ORIG_SPIN_INDEX ALPHA</p>
<p> ORIG_SCALE 1.0000</p>
<p><br></p>
<p> ORIG_IS_VIRTUAL .FALSE.</p>
<p> &END UPDATE</p>
<p> &END WFN_MIX</p>
<p><br></p>
<p>but the calculation failed with an error message "If ORIG_IS_VIRTUAL is set, the array unoccupied_orbs must be associated!"</p>
<p>I think my usage of WFN_MIX is not correct. Could someone please help on this issue? Thanks!<br></p><p><br></p><p>Best </p><p><br></p><p>John</p><p><br></p></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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