<div dir="ltr"><div>Dear Anton,</div><div><br></div><div>Thank you very much! This is quite interesting for me as I am presently also trying to do some spin-orbit coupling calculations, for the first time for me, BTW. (I used PWscf of Quantum-Espresso for it which I first had to learn.) And now I tried your Au input file with CP2K/SIRIUS, the same versions as I used for my recent reports. It works except the last stage - it says that</div><div>"stress and forces with SO coupling are not upported"</div><div>(Of course, I understand there there are features not implemented yet.)</div><div><br></div><div>There is however an additional problem for me - I am not able to convert the v6.3 PPs from the site<br></div><div><a href="http://www.quantum-espresso.org/pseudopotentials/ps-library/au">http://www.quantum-espresso.org/pseudopotentials/ps-library/au</a></div><div>to the json format. When I issue the command</div><div>/usr/bin/python3 upf_to_json.py Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF</div><div>I am getting the message</div><div>Warning missing size field in attributes<br>Warning: missing size field in attributes <Element 'PP_NLCC' at 0x7fd1bc420ea0><br>Warning missing size field in attributes <Element 'PP_LOCAL' at 0x7fd1bc420ef0><br>Don't know how to parse this 'q_with_l != T'</div><div><br></div><div>Converting the older version PPs from that site works; for example<br></div><div>/usr/bin/python3 upf_to_json.py Au.rel-pbe-dn-rrkjus_psl.0.1.UPF</div><div>cleanly produces an Au.json file.<br></div><div><br></div><div>Am I using an improper version of the SIRIUS distribution or python? My versions are<br></div><div>SIRIUS version : 7.2.7</div><div>python3.8 on ubuntu 20.04.<br></div><div><br></div><div>Thanks again and best regards</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">po 13. 12. 2021 o 17:32 Anton Kozhevnikov <<a href="mailto:a.v.kozhevnikov@gmail.com">a.v.kozhevnikov@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"><div>Dear Martin!</div><div>I have an update to this issue. First, there is something strange on the cp2k side (we investigate this). When magnetization in the input is non-zero, cp2k passes empty pseudo-wave functions to sirius and this breaks the sub-space initialization. With zero magnetization it works. Second, just for a demonstration purpose, I attached the converted UPF file with full-relativistic pseudopotential. With this file spin-orbit will be enabled and this will polarize the gold atom. Sample input should look like this<br><br>&GLOBAL<br> PROJECT test_magmom<br> RUN_TYPE ENERGY_FORCE<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&FORCE_EVAL<br><br> METHOD SIRIUS<br><br> &SUBSYS<br> &KIND Au<br> ELEMENT Au<br> POTENTIAL upf Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF.json<br> MAGNETIZATION 1<br> &END KIND<br> &CELL<br> ABC 12.0 12.0 12.0<br> &END CELL<br> &COORD<br> SCALED<br> Au 0.5 0.5 0.5<br> &END COORD<br> &END SUBSYS<br><br> &PW_DFT<br><br> &CONTROL<br> PROCESSING_UNIT cpu<br> STD_EVP_SOLVER_NAME lapack<br> GEN_EVP_SOLVER_NAME lapack<br> PRINT_FORCES .FALSE.<br> PRINT_STRESS .FALSE.<br> VERBOSITY 2<br> &END CONTROL<br><br> &PARAMETERS<br> ELECTRONIC_STRUCTURE_METHOD pseudopotential<br> GAMMA_POINT<br> SMEARING_WIDTH 0.01<br> USE_SYMMETRY .FALSE.<br> NUM_MAG_DIMS 3<br> GK_CUTOFF 3.0<br> PW_CUTOFF 20.0<br> ENERGY_TOL 1.0E-10<br> NUM_DFT_ITER 100<br> NGRIDK 1 1 1<br> SHIFTK 0 0 0<br> &END PARAMETERS<br><br> &MIXER<br> BETA 0.75<br> &END MIXER<br><br> &END PW_DFT<br><br> &DFT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> SPIN_POLARIZED<br> MULTIPLICITY 2<br> &XC<br> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL GGA_X_PBE<br> &END LIBXC<br> &LIBXC<br> FUNCTIONAL GGA_C_PBE<br> &END LIBXC<br> &END XC_FUNCTIONAL<br> &END XC<br> &SCF<br> &PRINT<br> &RESTART<br> BACKUP_COPIES 3<br> &END RESTART<br> &RESTART_HISTORY OFF<br> &END RESTART_HISTORY<br> &END PRINT<br> &END SCF<br> &END DFT<br><br>&END FORCE_EVAL<br> <br></div><div>Cheers,</div><div>Anton.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 16, 2021 at 2:17:46 PM UTC+1 <a href="mailto:konop...@gmail.com" target="_blank">konop...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Anton,</div><div><br></div><div>Thanks, this is really great to know!</div><div>Just to (perhaps) save you preparation of corresponding Quickstep input, I am attaching my one and also the corresponding output file. The comparison with SIRIUS should not be quite meaningless especially because both approaches use the same pseudopotential in my example. BTW, omitting the "MAGNETIZATION 1" line would just increase the number of iterations from 7 to 13 and otherwise nothing (in the QS run).<br></div><div>Best regards</div><div><br></div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">ut 16. 11. 2021 o 13:45 Anton Kozhevnikov <<a rel="nofollow">a.v.koz...@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"><div>Dear Martin!</div><div>Thank you for the report! We are looking into it. On the way we are fixing a couple of issues with the interface. We will use your test case for the validation and let you know once it's fixed.</div><div><br></div><div><br></div><div>With kind regards,</div><div>Anton.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 12, 2021 at 5:42:17 PM UTC+1 <a rel="nofollow">konop...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Hi Ole,</div><div><br></div><div>Thanks. There was perhaps a misunderstanding with the magnetisation. I had actually been trying to calculate an isolated Au atom without any valence SO interaction and in a state that would be a common eigenstate of the S^2 and S_z operators (and I opted for the lowest possible spin multiplicity).</div><div><br></div><div>Now I tried the MAGNETIZATION keyword as you suggested and used the value of 1 for it. The program started to run but then crashed saying "[sirius::Band::initialize_subspace] error in diagonalziation".</div><div><br></div><div>Of course, I understand that there are features not implemented or not debugged yet, especially concerning SIRIUS support. Anyway, I consider CP2K an amazing electronic-structure package.</div><div><br></div><div>Cheers,</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">pi 12. 11. 2021 o 14:51 Ole Schütt <<a rel="nofollow">ole.s...@cp2k.org</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><div dir="ltr"><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">Hi Martin,<div><br></div><div>running a magnetic calculation for gold might not actually work because it's paramagnetic. Furthermore, the starting direction for magnetization on each atom can not yet be set in the input. However, you can try setting the <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MAGNETIZATION" rel="nofollow" target="_blank">MAGNETIZATION</a> keyword in the CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND section.</div><div><br></div><div>Cheers,</div><div>Ole</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 11, 2021 at 11:30:56 AM UTC+1 <a rel="nofollow">konop...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2K community,</div><div><br></div><div>I would like to use SIRIUS library as a backend for CP2K to do spin-polarised calculations. As I am new to SIRIUS, I first took single Au atom (which has an odd number of electrons so it should exhibit some magnetic moment). I would like to force a doublet state. Instead, I am getting zero magnetic moment. Am I forgetting to set something in my cp2k.inp file? I attach my CP2K input and output files as well as stdout produced by SIRIUS.</div><div><br></div><div>My more general question is if there is sufficient support in CP2K to
access the needed SIRIUS functionality.</div><div><br></div><div>Thanks for any your advice.<br></div><div>Sincerely</div><div>Martin Konôpka.</div><div><br></div><div>---------------------------------------------------------------------------------------------------------<br>Mgr. Martin Konôpka, PhD. <a href="http://kf.elf.stuba.sk/~konopka" rel="nofollow" target="_blank">http://kf.elf.stuba.sk/~konopka</a><br>Department of Physics tel: +421-2-60291 118<br>Institute of Nuclear and Physical Engineering<br>Faculty of Electrical Engineering and Information Technology<br>Slovak University of Technology in Bratislava<br>Ilkovičova 3, 812 19 Bratislava, Slovakia<br>---------------------------------------------------------------------------------------------------------<br><br></div></blockquote></div>
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