Dear Jürg Hutter , Lucas Lodeiro , Matt Watkins, &cp2k users Thank you for helpful advice.<div> </div><div>I confirm the input file and try to simulate optimization with the suggested input information.</div><div> </div><div> </div><div>regards</div><div>K.AK</div><div><div> </div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年10月11日水曜日 17:48:05 UTC+9 Jürg Hutter: </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 need to use 5D for G16 or else you have a different basis set! for the CP2K input I suggest: Wavelet solver and a box of 15 A cube. Don't use the truncated Coulomb option (INTERACTION_POTENTIAL) ! 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 K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>> Sent: Wednesday, October 11, 2023 10:40 AM To: cp2k Subject: Re: [CP2K:19353] cp2k vs. gaussian software Dear Jürg Hutter & cp2k experts Thank you for your help. In gaussian, I do not use the restricted and 5D route sections. My cp2k input is below. &GLOBAL PROJECT DFT RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &SUBSYS &CELL ABC 30 30 30 &END CELL &COORD F 10.69500000 2.27100000 4.22400000 O 8.93200000 4.13200000 5.23700000 O 7.05100000 4.66200000 1.12700000 N 8.78700000 3.21200000 1.33800000 H 8.75500000 3.01000000 0.50200000 N 8.01900000 4.37700000 3.16800000 H 7.47000000 4.95200000 3.49700000 C 9.79100000 2.87300000 3.41700000 C 8.91600000 3.82000000 4.04300000 C 7.89700000 4.11800000 1.82400000 C 9.73100000 2.60600000 2.12200000 H 10.33200000 2.00400000 1.74400000 &END COORD &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &KIND H BASIS_SET 6-31Gdp POTENTIAL ALL &END KIND &KIND C BASIS_SET 6-31Gdp POTENTIAL ALL &END KIND &KIND F BASIS_SET 6-31Gdp POTENTIAL ALL &END KIND &KIND N BASIS_SET 6-31Gdp POTENTIAL ALL &END KIND &KIND O BASIS_SET 6-31Gdp POTENTIAL ALL &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME ./BASIS_SET_6-31G_DP_FNCHO POTENTIAL_FILE_NAME ./ALL_POTENTIALS CHARGE 0 &QS METHOD GAPW EPS_DEFAULT 1.0E-14 EPSFIT 1.0E-8 &END QS &XC &XC_FUNCTIONAL &LYP SCALE_C 0.81 ! 81% LYP correlation &END &BECKE88 SCALE_X 0.72 ! 72% Becke88 exchange &END &VWN FUNCTIONAL_TYPE VWN3 SCALE_C 0.19 ! 19% LDA correlation &END &XALPHA SCALE_X 0.08 ! 8% LDA exchange &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-12 &END &MEMORY MAX_MEMORY 100 &END &INTERACTION_POTENTIAL ! for condensed phase systems POTENTIAL_TYPE TRUNCATED ! should be less than halve the cell CUTOFF_RADIUS 4.0 ! data file needed with the truncated operator T_C_G_DATA ./t_c_g.dat &END FRACTION 0.20 &END HF &END XC &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 60 &END MGRID &POISSON ! Solver requested for non periodic calculations PERIODIC NONE PSOLVER MT ! Type of solver MT > WAVELET &END POISSON &SCF EPS_SCF 1.0E-07 MAX_SCF 20 SCF_GUESS ATOMIC ! Change the initial guess for the wavefunction. RESTART > ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &PRINT &MULLIKEN ON FILENAME ./mulliken.dat PRINT_ALL &END MULLIKEN &END PRINT &END DFT &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.8E-03 MAX_FORCE 4.5E-04 RMS_DR 1.2E-03 RMS_FORCE 3.0E-04 OPTIMIZER CG &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 &END FIXED_ATOMS &END CONSTRAINT &END MOTION Are this input file accurate and consistment with your input? regards K.AK 2023年10月11日水曜日 17:16:52 UTC+9 Jürg Hutter: Here is my G16 command line: #N RB3LYP/6-31G** 5D opt How about you posting your cp2k input file. Did you follow my suggestions? 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 K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>> Sent: Wednesday, October 11, 2023 9:56 AM To: cp2k Subject: Re: [CP2K:19350] cp2k vs. gaussian software Dear Jürg Hutter & cp2k experts Thank you for your help. Your results are great consistment. but, I did not get the same results. Probably, I think the accurate conditions for gaussian and cp2k program. If possible, it would be helpful if you could attach the file calculation terms or input failes (gaussian: .gjf , cp2k: .inp). regards K.AK 2023年10月11日水曜日 16:16:38 UTC+9 Jürg Hutter: Hi for your reference, here are the charges I get after geometry optimization. I used default settings in both codes. G16 CP2K 1 C 0.302512 0.302685 2 C 0.056933 0.056588 3 N -0.521581 -0.521206 4 C 0.650616 0.649432 5 N -0.561838 -0.561196 6 C 0.487665 0.486565 7 F -0.293979 -0.294131 8 O -0.424335 -0.423591 9 H 0.296440 0.296449 10 O -0.442591 -0.441756 11 H 0.299573 0.299576 12 H 0.150585 0.150585 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 K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>> Sent: Wednesday, October 11, 2023 2:50 AM To: cp2k Subject: Re: [CP2K:19346] cp2k vs. gaussian software Dear Jürg Hutter & cp2k experts I tried to simulate optimization with suggested conditions. But, the atomic charge were a little different in case of gaussian or cp2k software. I confirmed the structure consistment with before and after optimization. The results of mulliken atomic sharge are below. Gaussian cp2k F -0.27228 -0.29413 O -0.476218 -0.424407 O -0.490938 -0.44221 N -0.571762 -0.522822 H 0.29534 0.29644 N -0.611851 -0.56184 H 0.298201 0.299782 C 0.268481 0.302454 C 0.569844 0.487981 C 0.747199 0.650784 C 0.092956 0.057482 H 0.151035 0.150487 What did the difference of charges be caused? Is this charge difference an acceptable difference in DFT field? regards K.AK 2023年10月11日水曜日 0:02:21 UTC+9 K.AK: Dear Jürg Hutter & cp2k users Thank you for your suggestion. I try to do simutation with the set conditions you suggested. regards K.AK 2023年10月10日火曜日 16:50:45 UTC+9 Jürg Hutter: Hi use a larger box. use a cubic box. use PERIODIC NONE and a corresponding POISSON SOLVER make the other changes I suggested. 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 K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>> Sent: Tuesday, October 10, 2023 9:46 AM To: cp2k Subject: Re: [CP2K:19332] cp2k vs. gaussian software Dear Jürg Hutter & cp2k community Thank you for reply. I confirmed the structure after geometry optimization. As attached snapshots, I get the much different structure of before and after optimization. I am putting in attachment the obtained snapshots (left:before, right: after). Probably, I think that the molecule connectivities did not keep the initial atoms under simulation. In case of Gaussian program, I confirmed the consistment of structure with before and after optimization. How do I solve this problem? Please advise the method to solve it. regards K.AK[before optimization.png][after optimization.png] 2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter: Hi I made some changes to your input: EPS_ISO -> use the default value &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 60 &END MGRID I used the default interaction potential. You probably should use a setting for an isolated molecule (Poisson solver, Periodicity NONE) to get best comparison to QC programs. I also used an cubic box, I don't see why you have does angles defined. I calculated the charges at the initial geometry: CP2K G16 1 C 0.298435 0.302041 2 C 0.058327 0.056900 3 N -0.521926 -0.521311 4 C 0.648801 0.647720 5 N -0.562059 -0.561722 6 C 0.486531 0.485664 7 F -0.297309 -0.295955 8 O -0.430784 -0.419662 9 H 0.303720 0.295938 10 O -0.441045 -0.438800 11 H 0.297841 0.299063 12 H 0.159468 0.150124 Maybe the different Mulliken charges are due to another problem, e.g. different geometries after optimization? 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 K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>> Sent: Monday, October 9, 2023 11:29 AM To: cp2k Subject: [CP2K:19322] cp2k vs. gaussian software Dear experts, I am performing DFT calculations using the QS method. Also, I did the same optimization using Gaussian. In the case of Gaussian software, the simulated conditions were below. Basis set: 6-31G(d,p), Simulation: DFT, B3LYP But, the results of atomic charge caluculated from Mulliken population are much different. (I used ALL_POTINTIALS at cp2k/data/ as potentials.) Please advise about the cp2k simulation method and input file. I am putting in attachment my input. Best wishes K.AK -- 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>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%2540googlegroups.com&source=gmail&ust=1697118034369000&usg=AOvVaw1HcqO8RShZ2_Oiiz3YMAfb">https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697118034369000&usg=AOvVaw3UFxuzJ7WYGHjSDZ4iGPAf">https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%2540googlegroups.com&source=gmail&ust=1697118034369000&usg=AOvVaw379krBAMSpns3lxw__e08t">https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697118034369000&usg=AOvVaw3jHEYxqEgS4_dfZS450rHl">https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%2540googlegroups.com&source=gmail&ust=1697118034369000&usg=AOvVaw27_PF5fPS3fbjKlwnelk0K">https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697118034369000&usg=AOvVaw0dAathjOdusOM_WOyC68Hs">https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%2540googlegroups.com&source=gmail&ust=1697118034369000&usg=AOvVaw234aVG59QfDbtlj_qWl1u0">https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697118034369000&usg=AOvVaw3VmrMsWUsbDEfA3dnzKmTU">https://groups.google.com/d/msgid/cp2k/9ec510a1-2163-4d0d-b228-4bc62a73edf2n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%2540googlegroups.com&source=gmail&ust=1697118034369000&usg=AOvVaw0BKb6n1wsQ0Q6E2pLRAhnr">https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1697118034369000&usg=AOvVaw01RZSYadOcWv1M0SdDqOfy">https://groups.google.com/d/msgid/cp2k/d57bc2d6-a1db-4514-a0e7-d59f510b7041n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- 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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/02886c16-8de8-4251-a9a4-2f75bc02c3f7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/02886c16-8de8-4251-a9a4-2f75bc02c3f7n%40googlegroups.com</a>.