<div dir="ltr"><div>Dear Leili,</div><div><br></div><div>As for the 2nd part of your question, I am not able to give an advice. As for the 1st part, I am also not sure but you might perhaps try to use PDOS section, something like the one shown below. <br></div><div><br></div><div>If you want to do a geometry relaxation or molecular dynamics as well, you should somehow prevent calculating and printing all that information at each ionic step. (It would be waste of resources.) I personally do PDOS/LDOS calculations in separate runs after geometry relaxation was completed.<br></div><div><br></div><div>&DFT</div><div>..............</div><div>..............<br></div><div>..............<br></div><div> &PRINT</div><div><br></div><div> &MO_CUBES<br> NLUMO 10<br> STRIDE 2 2 2<br> WRITE_CUBE .FALSE.<br> &END MO_CUBES</div><div><br></div><div> &PDOS</div><div> FILENAME PDOS</div><div> NLUMO 10</div><div> COMPONENTS ! optional<br></div><div> &END PDOS</div><div><br></div><div> &LDOS</div><div> LIST 1 ! the atom number 1<br></div><div> COMPONENTS <br></div><div> &END LDOS</div><div><br></div><div>.....................</div><div>.....................</div><div><br></div><div><div> &LDOS</div><div> LIST 8 ! the atom number 8 say<br></div><div> COMPONENTS <br></div><div> &END LDOS</div><div><br></div><div> &EACH<br> QS_SCF 0<br> &END EACH<br></div><div><br></div></div><div> &END PRINT<br></div><div><br></div><div>&END DFT</div><div><br></div><div>Best regards</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">st 7. 9. 2022 o 15:33 Leili Rassouli <<a href="mailto:rassouli.leili@gmail.com">rassouli.leili@gmail.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all, <div>I want to print the Mulliken analysis for all occupied and unoccupied orbitals. I used PRINT_ALL and PRINT_GOP under <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html" target="_blank">MULLIKEN</a> directory, but it doesn't print the Mulliken analysis for individual orbitals. </div><div>I want to check which atomic orbital has the highest population of alpha and beta in each orbital (for the range of HOMO-10 - LUMO+10). Is there any way to print these values?</div><div><br></div><div>In addition, I want to do the Mulliken analysis for Natural Transition Orbitals (NTOs). Can I use cp2k to do that? </div><div><br></div><div> Best regards,</div><div>Lili</div>
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