Dear Martin,<br>Thank you for sharing this information with me. I really appreciate it.<br><br>Regarding the Mulliken analysis of NTO, I use Multiwfn program. I enter .molden file from cp2k as an input file in Multiwfn program for doing this calculation. However, I still have some problems to do this.<br> <br>I did PDOS/LDOS calculation and I have some questions:<br>1- I am working on Fe2O3 supercell with 120 atoms. Do I need to write the LDOS part for each atom (writing 120 times or writing a for loop in Linux to do that) as I want to check the relative contribution of each atom to the total DOS population? <br>2- Do you know how PDOS is calculated in cp2k? Is the relative contribution based on Mulliken analysis? <br>Best,<br>Leili<br><div><br></div><div> &LDOS</div><div> LIST 1 ! the atom number 1<br></div><div> COMPONENTS<br></div><div> &END LDOS </div><div> &LDOS<div> LIST 2 ! the atom number 2 <br></div><div> COMPONENTS<br></div><div> &END LDOS</div><div> . </div><div> . </div><div> .</div><div>&LDOS<div> LIST 120 ! the atom number 120 <br></div><div> COMPONENTS<br></div><div> &END LDOS</div></div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 7, 2022 at 9:57:38 AM UTC-4 konop...@gmail.com 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 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 data-email-masked rel="nofollow">rassoul...@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"></blockquote></div><div class="gmail_quote"><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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT.html&source=gmail&ust=1662741406155000&usg=AOvVaw3OB8L3Bgmk0KysKN5wrImM">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1662741406155000&usg=AOvVaw1lN-71RTwveKb9miv6AYni">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1662741406155000&usg=AOvVaw0TTUpLWBT-r2An8snejcik">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1662741406155000&usg=AOvVaw3KsiuoCexsBraN6aTptq5X">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html&source=gmail&ust=1662741406156000&usg=AOvVaw0H7ZO5m7pWvYyFGvDuvh6t">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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