<div>Thanks Juerg for your reply. I will try the functional HSE06 as you suggest. </div><div>Then I'll add to my input this part:</div><div> &XC &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-5 &END &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END &MEMORY MAX_MEMORY 8000 &END FRACTION 0.25 &END &END XC</div><div> </div><div>I've seen the ADMM approximation and I'll use it as you suggest me.</div><div>Then I'll add this to my input: </div><div>&AUXILIARY_DENSITY_MATRIX_METHOD </div><div>METHOD BASIS_PROJECTION </div><div>ADMM_PURIFICATION_METHOD MO_DIAG </div><div>&END AUXILIARY_DENSITY_MATRIX_METHOD</div><div> </div><div>I also found the ADMM auxiliary basis sets for Y, O and Al in BASIS_ADMM and in /BASIS_ADMM_MOLOPT. However, after this reference calculation with YAG crystal hybrid functionals, I would like to try PDOS calculations with hybrid functionals on YAG:Yb crystal. I already have the optimized structure at PBE theory-level.</div><div>To save computational time, I would use this geometry as a starting point for PDOS computation with hybrid functional. But to do this I have a problem, I can't find the auxiliary basis ADMM for Yb neither in BASIS_ADMM nor in BASIS_ADMM_MOLOPT .</div><div>Can I find it somewhere?</div><div> As an alternative, I know that another strategy to perform sufficiently accurate PDOS calculations with lower computational cost is the DFT+U theory. But I can't find Hubbard's parameters for 4f Yb and 2p O for a YAG:Yb system in the literature. A cp2k user suggests a U-J value around 4 eV for 4f Yb, but I don't know what kind of value I can assign to U-J for 2p O. In some articles I found values in the range 6-8 eV for 2p O but for different systems and with software other than cp2k. So I think these values are not useful for me. Sorry for the length of the message.</div><div> Thanks a lot </div><div> </div><div>Alberto </div><div> </div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 23 gennaio 2023 alle 09:40:40 UTC+1 jgh ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you have an error with the definition of the functional. See examples in tests/QS e.g. PBE0 &XC &XC_FUNCTIONAL PBE &PBE SCALE_X 0.75 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END &MEMORY MAX_MEMORY YYYY &END FRACTION 0.25 &END &END XC However, be careful with the parameters and check discussions in this group on possible pitfalls. In your case I would suggest a short range functional (e.g. HSE06 or truncated PBE0) together with the ADMM approximation. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of alberto <<a href data-email-masked rel="nofollow">albesan...@gmail.com</a>> Sent: Friday, January 20, 2023 1:11 PM To: cp2k Subject: [CP2K:18355] Cell_Opt with PBE and PBE0 Hello cp2k users, I have a question: I did a Cell Optimization calculation wiht PBE where I got a lattice parameter of 12.04 Angstrom, very comparable to the experimental value of 12.00 Angstrom. I did the same Cell Optimization calculation with the PBE0 functional and I reached a value of 12.66 Angstrom. I would have expected a much more accurate value with the hybrid functional PBE0, because it is at a higher level of theory than PBE (GGA). This is the input with PBE0: &GLOBAL PRINT_LEVEL MEDIUM PROJECT_NAME YAG_Cell_Opt_PBE0 RUN_TYPE CELL_OPT &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION OPTIMIZER BFGS &END GEO_OPT &CELL_OPT OPTIMIZER BFGS STEP_START_VAL 0 TYPE DIRECT_CELL_OPT EXTERNAL_PRESSURE 1.01325 KEEP_ANGLES F CONSTRAINT NONE MAX_ITER 55 &END CELL_OPT &END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR NUMERICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS UKS T &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 40 &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 MINIMIZER DIIS &END OT &END SCF &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &MGRID NGRIDS 5 CUTOFF 1.0E+03 &END MGRID &XC &XC_FUNCTIONAL &HYB_GGA_XC_PBEH &END HYB_GGA_XC_PBEH &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE0 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 10.428963 10.425980 10.422698 ALPHA_BETA_GAMMA 109.488998 109.446965 109.467607 MULTIPLE_UNIT_CELL 1 1 1 PERIODIC XYZ &END CELL &COORD Y 4.3486154075 4.2950842437 5.<a href="tel:(319)%20632-1417" value="+13196321417" target="_blank" rel="nofollow">3196321417</a> Y 6.0853801970 4.<a href="tel:(908)%20572-8776" value="+19085728776" target="_blank" rel="nofollow">9085728776</a> 2.1264300032 Y 0.<a href="tel:(873)%20351-9996" value="+18733519996" target="_blank" rel="nofollow">8733519996</a> 4.<a href="tel:(908)%20635-4625" value="+19086354625" target="_blank" rel="nofollow">9086354625</a> 6.3814665358 Y -2.<a href="tel:(603)%20952-7163" value="+16039527163" target="_blank" rel="nofollow">6039527163</a> 5.5231448838 5.<a href="tel:(318)%20355-8093" value="+13183558093" target="_blank" rel="nofollow">3183558093</a> Y 2.<a href="tel:(614)%20229-2948" value="+16142292948" target="_blank" rel="nofollow">6142292948</a> 1.8376696577 7.<a href="tel:(447)%20925-7149" value="+14479257149" target="_blank" rel="nofollow">4479257149</a> Y 2.<a href="tel:(610)%20410-1807" value="+16104101807" target="_blank" rel="nofollow">6104101807</a> -<a href="tel:(849)%20442-2097" value="+18494422097" target="_blank" rel="nofollow">1.8494422097</a> 7.4466343156 Y -0.<a href="tel:(867)%20907-8589" value="+18679078589" target="_blank" rel="nofollow">8679078589</a> 0.6061511303 3.1848232795 Y -2.<a href="tel:(609)%20662-0784" value="+16096620784" target="_blank" rel="nofollow">6096620784</a> -0.0060013279 6.3852591732 Y 2.6041558660 -0.0038382850 2.1250261938 Y 6.0834319810 -0.<a href="tel:(620)%20819-4459" value="+16208194459" target="_blank" rel="nofollow">6208194459</a> 3.1903508061 Y 0.8874597824 3.0724750414 1.0744993086 Y 0.<a href="tel:(867)%20862-5775" value="+18678625775" target="_blank" rel="nofollow">8678625775</a> 6.7476472161 1.0619868504 Al -4.3401797156 3.0666410058 7.<a href="tel:(445)%20914-5277" value="+14459145277" target="_blank" rel="nofollow">4459145277</a> Al 7.8239583099 <a href="tel:(838)%20246-6581" value="+18382466581" target="_blank" rel="nofollow">1.8382466581</a> 1.0609773693 Al 4.3481852536 0.<a href="tel:(607)%20459-1571" value="+16074591571" target="_blank" rel="nofollow">6074591571</a> 5.3183312957 Al -2.<a href="tel:(605)%20841-6050" value="+16058416050" target="_blank" rel="nofollow">6058416050</a> 7.3656069378 2.1275852154 Al -0.<a href="tel:(872)%20463-4040" value="+18724634040" target="_blank" rel="nofollow">8724634040</a> -3.0790149325 7.4541127408 Al -0.<a href="tel:(866)%20834-0968" value="+18668340968" target="_blank" rel="nofollow">8668340968</a> 2.4508526313 6.3813575493 Al 0.8697992788 -0.6212374139 5.<a href="tel:(317)%20707-4395" value="+13177074395" target="_blank" rel="nofollow">3177074395</a> Al 6.0867059132 -2.4641018496 6.3861781139 Al 4.<a href="tel:(347)%20682-9482" value="+13476829482" target="_blank" rel="nofollow">3476829482</a> 2.4514793065 2.1270041167 Al 4.3453596930 7.9813585672 1.0632856461 Al -0.8641339919 4.2940160096 3.1806708091 Al 2.<a href="tel:(609)%20407-5151" value="+16094075151" target="_blank" rel="nofollow">6094075151</a> 5.5237881248 3.1924879195 Al 3.4780061828 -2.<a href="tel:(464)%20522-8071" value="+14645228071" target="_blank" rel="nofollow">4645228071</a> 4.2534793022 Al -<a href="tel:(734)%20517-7407" value="+17345177407" target="_blank" rel="nofollow">1.7345177407</a> 4.9028549793 -0.0008404008 Al 1.7442397885 2.4512376308 4.<a href="tel:(250)%20717-1849" value="+12507171849" target="_blank" rel="nofollow">2507171849</a> Al 5.<a href="tel:(215)%20991-8908" value="+12159918908" target="_blank" rel="nofollow">2159918908</a> 7.3667403364 4.2577468855 Al -0.0028370613 0.0007453533 0.0014624368 Al 6.<a href="tel:(956)%20876-1263" value="+19568761263" target="_blank" rel="nofollow">9568761263</a> 2.4513328230 4.2522104807 Al 3.4733145743 4.<a href="tel:(909)%20311-9456" value="+19093119456" target="_blank" rel="nofollow">9093119456</a> 0.0046021722 Al -1.7330852162 4.<a href="tel:(909)%20454-0457" value="+19094540457" target="_blank" rel="nofollow">9094540457</a> 8.5107603084 O 7.<a href="tel:(507)%20528-8748" value="+15075288748" target="_blank" rel="nofollow">5075288748</a> 3.5448135803 0.6909828862 O -3.<a href="tel:(610)%20679-4657" value="+16106794657" target="_blank" rel="nofollow">6106794657</a> 6.6794224052 3.4206823185 O 3.<a href="tel:(343)%20429-3898" value="+13434293898" target="_blank" rel="nofollow">3434293898</a> 2.0700826218 5.2678623856 O 3.3442936532 -3.8529544832 8.3338909406 O 1.1766146360 -0.0943683626 6.<a href="tel:(984)%20320-8886" value="+19843208886" target="_blank" rel="nofollow">9843208886</a> O -1.2621218361 4.1288130379 6.<a href="tel:(806)%20974-1827" value="+18069741827" target="_blank" rel="nofollow">8069741827</a> O -3.9440500282 3.5381316372 5.<a href="tel:(780)%20663-1487" value="+17806631487" target="_blank" rel="nofollow">7806631487</a> O 0.<a href="tel:(843)%20998-3150" value="+18439983150" target="_blank" rel="nofollow">8439983150</a> -3.5349206599 7.4996131276 O 4.3758862880 3.<a href="tel:(528)%20858-6789" value="+15288586789" target="_blank" rel="nofollow">5288586789</a> 7.5003407681 O 4.3726445326 -2.6498090728 5.9580202798 O -0.<a href="tel:(468)%20747-3530" value="+14687473530" target="_blank" rel="nofollow">4687473530</a> 5.4962773570 4.4268562817 O -2.5769210452 4.0188453295 3.5591255169 O 4.6570298914 3.6278642230 0.8346522370 O 4.<a href="tel:(657)%20705-7005" value="+16577057005" target="_blank" rel="nofollow">6577057005</a> 6.2739810367 0.6909168064 O 3.0091558670 5.6878207415 6.<a href="tel:(805)%20244-2850" value="+18052442850" target="_blank" rel="nofollow">8052442850</a> O 1.8794467913 3.8418781493 8.<a href="tel:(332)%20900-5473" value="+13329005473" target="_blank" rel="nofollow">3329005473</a> O 5.3534857001 3.1379627645 3.4181995988 O 2.2130493863 4.<a href="tel:(316)%20617-8058" value="+13166178058" target="_blank" rel="nofollow">3166178058</a> 4.4313348682 O 4.3230131982 5.7989329898 3.<a href="tel:(564)%20981-7882" value="+15649817882" target="_blank" rel="nofollow">5649817882</a> O -0.8918134375 1.3817019783 1.0100428661 O 7.<a href="tel:(512)%20923-8515" value="+15129238515" target="_blank" rel="nofollow">5129238515</a> 6.1888847103 0.8357805925 O -4.7399695413 6.2823050798 5.<a href="tel:(787)%20522-3060" value="+17875223060" target="_blank" rel="nofollow">7875223060</a> O 4.0360795804 0.0759369721 6.9828458606 O <a href="tel:(876)%20559-6945" value="+18765596945" target="_blank" rel="nofollow">1.8765596945</a> -2.0830820545 5.2654797961 O -4.0289268457 1.3589527992 7.8150322246 O 7.0885949913 -1.7767997945 5.0912209310 O 0.1486988963 2.<a href="tel:(832)%20652-7826" value="+18326527826" target="_blank" rel="nofollow">8326527826</a> 3.2077847710 O 0.1348731412 8.7566976189 0.1751906292 O 2.2969254320 4.9887878171 <a href="tel:(529)%20644-9563" value="+15296449563" target="_blank" rel="nofollow">1.5296449563</a> O 4.7413334055 0.7740357399 1.7031908173 O 7.<a href="tel:(425)%20755-5935" value="+14257555935" target="_blank" rel="nofollow">4257555935</a> 1.3648725048 2.7253363357 O 2.<a href="tel:(631)%20676-7393" value="+16316767393" target="_blank" rel="nofollow">6316767393</a> 8.4396264484 1.0107170013 O <a href="tel:(603)%20973-2279" value="+16039732279" target="_blank" rel="nofollow">1.6039732279</a> 6.9850865553 3.2415661597 O -0.<a href="tel:(544)%20673-4655" value="+15446734655" target="_blank" rel="nofollow">5446734655</a> 4.8207898308 1.5187893155 O 8.<a href="tel:(218)%20934-0112" value="+12189340112" target="_blank" rel="nofollow">2189340112</a> -1.3778170907 2.7274608059 O 2.6338275702 2.<a href="tel:(269)%20932-7169" value="+12699327169" target="_blank" rel="nofollow">2699327169</a> 2.5503309564 O -4.0268592569 -1.2909900428 7.<a href="tel:(678)%20311-3500" value="+16783113500" target="_blank" rel="nofollow">6783113500</a> O -0.<a href="tel:(844)%20749-9966" value="+18447499966" target="_blank" rel="nofollow">8447499966</a> -0.8967438691 4.9518075545 O 1.2652467388 0.<a href="tel:(586)%20717-2203" value="+15867172203" target="_blank" rel="nofollow">5867172203</a> 4.0782178985 O -1.8684408437 1.7667358488 5.0862225871 O 1.5961776646 1.0684387815 0.1880829885 O 0.<a href="tel:(469)%20366-4543" value="+14693664543" target="_blank" rel="nofollow">4693664543</a> -0.7878757737 1.7045268561 O -1.2010653126 -1.3757187417 7.<a href="tel:(845)%20240-1269" value="+18452401269" target="_blank" rel="nofollow">8452401269</a> O -1.1769830276 1.2734933949 7.6736182844 O 6.0618178007 0.8837624038 4.9462859223 O 3.<a href="tel:(949)%20278-1834" value="+19492781834" target="_blank" rel="nofollow">9492781834</a> -0.5972007421 4.0782685631 O -0.8917912137 7.5502764746 2.5498560978 O 0.<a href="tel:(844)%20512-4902" value="+18445124902" target="_blank" rel="nofollow">8445124902</a> 2.6368645034 5.9491672804 &END COORD &KIND Al BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE0-q3 &END KIND &KIND Y BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE0-q11 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE0-q6 &END KIND &END SUBSYS &END FORCE_EVAL Did I make some mistake? (Obviously I reported the lattice distance of a cubic cell containing 160 atoms, while I used a primitive cell containing 80 atoms. The conversion was simple) Thanks a lot Alberto -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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