<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Wei Lai, <div class=""><br class=""></div><div class="">have you used explicit diagonalization or the default OT minimizer? </div><div class="">Do the fully converged SCC-results agree? If not please provide the </div><div class="">input file. </div><div class=""><br class=""></div><div class="">Merry Christmas, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 19.12.2018 um 19:09 schrieb Wei Lai <<a href="mailto:wei.w...@gmail.com" class="">wei.w...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dear Juerg,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I have done further testing and may be closer to find out the source of this discrepancy. Basically, non-SCC results are "consistent" between CP2K and DFTB+. Fore SCC-DFTB, they differ in whether to include SCC at the first scf (it also seems that DFTB+ applies non-scc scf first before applying SCC energy). I don't know the coding thoughts of SCC well enough but I am wondering which one of these two is the better way. Regarding why CP2K results are sensitive to ALPHA I guess there are many local energy minimums.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks, Wei</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">CP2K:</div><div class="gmail_default"><div class="gmail_default"><div class="gmail_default">Parameters<span style="white-space:pre" class=""> </span>Li-Mulliken-charge<span style="white-space:pre" class=""> </span>H0-energy<span style="white-space:pre" class=""> </span>SCC-energy</div><div class="gmail_default">NonSCC full scf<span style="white-space:pre" class=""> </span>0.737779<span style="white-space:pre" class=""> </span> -417.18328600<span style="white-space:pre" class=""> </span></div><div class="gmail_default">SCC-1scf<span style="white-space:pre" class=""> </span> 0.737779<span style="white-space:pre" class=""> </span> -355.69044000<span style="white-space:pre" class=""> </span>0</div><div class="gmail_default">SCC-2scf<span style="white-space:pre" class=""> </span> 0.720362<span style="white-space:pre" class=""> </span> -361.83972460<span style="white-space:pre" class=""> </span>0.137714872</div><div class="gmail_default"><br class=""></div><div class="gmail_default">DFTB+:<span style="white-space:pre" class=""> </span></div><div class="gmail_default">NonSCC full scf<span style="white-space:pre" class=""> </span>0.737791<span style="white-space:pre" class=""> </span> -417.18197790<span style="white-space:pre" class=""> </span></div><div class="gmail_default">SCC-1scf<span style="white-space:pre" class=""> </span> 0.737791<span style="white-space:pre" class=""> </span> -417.18197790<span style="white-space:pre" class=""> </span>10.2841704</div><div class="gmail_default">SCC-2scf<span style="white-space:pre" class=""> </span> 0.711388<span style="white-space:pre" class=""> </span> -417.10728727<span style="white-space:pre" class=""> </span>9.561284596</div></div></div></div></div></div></div></div></div></div></div></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="">On Wed, Dec 19, 2018 at 9:50 AM Wei Lai <<a href="mailto:wei.w...@gmail.com" class="">wei.w...@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-family:arial,helvetica,sans-serif" class="">Dear <span style="font-family:Arial,Helvetica,sans-serif" class="">Juerg,</span></div><div style="font-family:arial,helvetica,sans-serif" class=""><span style="font-family:Arial,Helvetica,sans-serif" class=""><br class=""></span></div><div class="">Thanks for your suggestion. Parameters I chose previously converged the results reasonably. To be more systematic, I tried the following combinations without specifying RCUT (I was doing that to make sure it's less than 1/2 of the box size). Comparison of these with those I presented earlier still suggests strong sensitivity to ALPHA and difference from DFTB+.</div><div class=""><br class=""></div><div class="">Thanks, Wei</div><div style="font-family:arial,helvetica,sans-serif" class=""><span style="font-family:Arial,Helvetica,sans-serif" class=""><br class=""></span></div><div class=""><div class="">Accuracy<span style="white-space:pre-wrap" class=""> </span> GMAX<span style="white-space:pre-wrap" class=""> </span>ALPHA<span style="white-space:pre-wrap" class=""> </span> Li-Mulliken-charge<span style="white-space:pre-wrap" class=""> </span>H0-energy<span style="white-space:pre-wrap" class=""> </span>SCC-energy</div><div class="">1.00E-06<span style="white-space:pre-wrap" class=""> </span> 21<span style="white-space:pre-wrap" class=""> </span>0.583<span style="white-space:pre-wrap" class=""> </span> 0.57183<span style="white-space:pre-wrap" class=""> </span> -414.5978042<span style="white-space:pre-wrap" class=""> </span>8.302909355</div><div class="">1.00E-10<span style="white-space:pre-wrap" class=""> </span> 21<span style="white-space:pre-wrap" class=""> </span>0.583<span style="white-space:pre-wrap" class=""> </span> 0.57183<span style="white-space:pre-wrap" class=""> </span> -414.5978042<span style="white-space:pre-wrap" class=""> </span>8.302909355</div><div class="">1.00E-14<span style="white-space:pre-wrap" class=""> </span> 21<span style="white-space:pre-wrap" class=""> </span>0.583<span style="white-space:pre-wrap" class=""> </span> 0.57183<span style="white-space:pre-wrap" class=""> </span> -414.5978042<span style="white-space:pre-wrap" class=""> </span>8.302909355</div><div class="">1.00E-14<span style="white-space:pre-wrap" class=""> </span> 61<span style="white-space:pre-wrap" class=""> </span>0.583<span style="white-space:pre-wrap" class=""> </span> 0.57183<span style="white-space:pre-wrap" class=""> </span> -414.5978033<span style="white-space:pre-wrap" class=""> </span>8.302910247</div><div class="">1.00E-14<span style="white-space:pre-wrap" class=""> </span> 101<span style="white-space:pre-wrap" class=""> </span>0.583<span style="white-space:pre-wrap" class=""> </span> 0.57183<span style="white-space:pre-wrap" class=""> </span> -414.5978027<span style="white-space:pre-wrap" class=""> </span>8.302910732</div><div class="">1.00E-14<span style="white-space:pre-wrap" class=""> </span> 101<span style="white-space:pre-wrap" class=""> </span>0.35 (default)<span style="white-space:pre-wrap" class=""> </span> 0.572372<span style="white-space:pre-wrap" class=""> </span> -414.6135268<span style="white-space:pre-wrap" class=""> </span>8.288678932</div><div class=""><br class=""></div></div><div class=""><div dir="ltr" class="m_-779116430469796372gmail_signature"><div dir="ltr" class=""><div class=""><br class=""></div></div></div></div><br class=""></div></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="">On Wed, Dec 19, 2018 at 3:41 AM <<a href="mailto:hut...@chem.uzh.ch" target="_blank" class="">hut...@chem.uzh.ch</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br class=""> <br class=""> the parameter in the EWALD section are not very user friendly<br class=""> (for historical reasons). In your case you should not keep<br class=""> RCUT at a small value and change ALPHA. <br class=""> It is better to use the default (RCUT calculated from EWALD_ACCURACY<br class=""> and ALPHA internally).<br class=""> Also you have to make sure that GCUT is big enough for your system<br class=""> to give converged values. <br class=""> With all these settings you should see the same behaviour as in DFTB+.<br class=""> <br class=""> regards<br class=""> <br class=""> Juerg Hutter<br class=""> --------------------------------------------------------------<br class=""> Juerg Hutter Phone : ++41 44 635 4491<br class=""> Institut für Chemie C FAX : ++41 44 635 6838<br class=""> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank" class="">hut...@chem.uzh.ch</a><br class=""> Winterthurerstrasse 190<br class=""> CH-8057 Zürich, Switzerland<br class=""> ---------------------------------------------------------------<br class=""> <br class=""> -----<a href="mailto:cp...@googlegroups.com" target="_blank" class="">cp...@googlegroups.com</a> wrote: -----<br class=""> To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank" class="">cp...@googlegroups.com</a>><br class=""> From: "Wei Lai" <br class=""> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank" class="">cp...@googlegroups.com</a><br class=""> Date: 12/19/2018 04:50AM<br class=""> Subject: [CP2K:11061] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)<br class=""> <br class=""> Dear CP2K users and developers,<br class=""> <br class=""> I was testing the DFTB functionality of CP2K and comparing it to DFTB+. I was using Li2O (324 atoms) as an example and the CP2K input file is shown in the following (without the full coordinates). <br class=""> <br class=""> I found CP2K-DFTB results are very sensitive to the choice of Ewald (SPME which is the only Ewald method available for DFTB) parameter (ALPHA in A^-1). For a RCUT of 6 A, an estimate of ALPHA is usually 3.5/6=0.583. These results actually suggest indeed this is a good estimate.<br class=""> ALPHA Li-Mulliken-charge H0-energy Repulsive energy SCC-energy Tot energy<br class=""> 0.64 0.571831 -414.5978261 1.790186269 8.302889648 -404.5047502<br class=""> 0.583 0.57183 -414.5978042 1.790186269 8.302909311 -404.5047086<br class=""> 0.5 0.57183 -414.5978156 1.790186269 8.302899133 -404.5047302<br class=""> 0.35 0.572372 -414.6135268 1.790186269 8.288678932 -404.5346616<br class=""> 0.22 0.610178 -415.6039561 1.790186269 7.126741326 -406.6870285<br class=""> 0.219 0.611188 -415.6274692 1.790186269 7.090867312 -406.7464156<br class=""> <br class=""> On the other hand, DFTB+ (using Ewald instead of SPME) results are NOT very sensitive to ALPHA. I am not sure what is the unit of ALPHA in DFTB+ but I tried several values. A value of 0.219 (hand tuned) in CP2K gave similar results to those in DFTB+ with an automatic ALPHA value.<br class=""> ALPHA Li-Mulliken-charge H0-energy Repulsive energy SCC-energy Tot energy<br class=""> auto 0.61175023 -415.6390952 1.790189279 7.070521175 -406.7783847<br class=""> 0.338 0.61175319 -415.6391637 1.790189279 7.07041506 -406.7785594<br class=""> 0.64 0.6117653 -415.6394434 1.790189279 7.069981919 -406.7792722<br class=""> 1 0.61178357 -415.6398657 1.790189279 7.069327807 -406.7803486<br class=""> <br class=""> I am puzzled by this comparison and wondering if you have any insight on this.<br class=""> <br class=""> <br class=""> Thanks, Wei<br class=""> <br class=""> &GLOBAL<br class=""> PROJECT Li2O<br class=""> RUN_TYPE ENERGY_FORCE<br class=""> PRINT_LEVEL LOW<br class=""> &END GLOBAL<br class=""> <br class=""> &FORCE_EVAL<br class=""> STRESS_TENSOR ANALYTICAL<br class=""> METHOD QS<br class=""> &DFT <br class=""> &QS<br class=""> METHOD DFTB<br class=""> &DFTB<br class=""> SELF_CONSISTENT T<br class=""> DO_EWALD T<br class=""> DISPERSION F<br class=""> &PARAMETER<br class=""> SK_FILE Li Li ./Li-Li.skf<br class=""> SK_FILE Li O ./Li-O.skf<br class=""> SK_FILE O Li ./O-Li.skf<br class=""> SK_FILE O O ./O-O.skf<br class=""> &END PARAMETER<br class=""> &END DFTB <br class=""> EPS_DEFAULT 1.0E-12<br class=""> EXTRAPOLATION ASPC<br class=""> EXTRAPOLATION_ORDER 2<br class=""> &END QS<br class=""> <br class=""> &SCF <br class=""> SCF_GUESS RESTART ! can be used to RESTART an interrupted calculation<br class=""> MAX_SCF 100<br class=""> EPS_SCF 1.0E-7<br class=""> ADDED_MOS 216<br class=""> CHOLESKY INVERSE<br class=""> &SMEAR ON<br class=""> METHOD FERMI_DIRAC<br class=""> ELECTRONIC_TEMPERATURE [K] 300<br class=""> &END SMEAR <br class=""> &MIXING<br class=""> METHOD DIRECT_P_MIXING<br class=""> ALPHA 0.1<br class=""> &END<br class=""> &END SCF<br class=""> <br class=""> &POISSON<br class=""> PERIODIC XYZ <br class=""> &EWALD<br class=""> EWALD_TYPE SPME<br class=""> ALPHA .64<br class=""> GMAX 21<br class=""> RCUT 5<br class=""> &END EWALD <br class=""> &END<br class=""> &END DFT<br class=""> <br class=""> &SUBSYS<br class=""> &CELL<br class=""> PERIODIC XYZ<br class=""> A 13.9765253067 0.0000000000 0.0000000000<br class=""> B 0.0000000000 13.9765253067 0.0000000000<br class=""> C 0.0000000000 0.0000000000 13.9765253067<br class=""> &END CELL<br class=""> <br class=""> &COORD<br class=""> Li 1.1647105 1.1647105 1.1647105<br class=""> Li 1.1647105 1.1647105 5.8235526<br class=""> Li 1.1647105 1.1647105 10.4823942 <br class=""> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" 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