Thanks Matthias...I was considering using the PBE0 PP <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, September 25, 2020 at 10:28:17 AM UTC-4 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="EN-US" link="blue" vlink="purple"> <div> BASIS_SET DZVP-GTH POTENTIAL GTH-PADE The PP GTH-PADE is sufficient to test the code, but obviously not suited to work with the M06-2X functional in a production run. Best</div></div><div lang="EN-US" link="blue" vlink="purple"><div> Matthias From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of <a href data-email-masked rel="nofollow">mdsi...@gmail.com</a> Sent: Freitag, 25. September 2020 15:27 To: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> Subject: Re: [CP2K:13980] CP2K M06-2X water energy lower vs Other program Matthias, <div> </div> <div> What basis set and potential did you use for the M06-2X GPW calculations? </div> <div> </div> <div> Thanks, </div> <div> Stacey </div> <div> <div> On Friday, September 25, 2020 at 9:00:05 AM UTC-4 Matthias Krack wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Hi wrong numbers are obtained for mGGAs (like M06-2X) with GAPW, which is mandatory for all-electron calculations. The mGGA results, including M06-2X, using GPW are correct: DEBUG|======================== BEGIN OF SUMMARY =============================== </div> </div> <div> <div> DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] </div> </div> <div> <div> DEBUG| 1 x -0.00000000 -0.00000000 -0.00000000 - DEBUG| 1 y -0.00000000 -0.00000003 -0.00000003 - DEBUG| 1 z -0.01487972 -0.01487506 0.00000465 0.03 DEBUG| 2 x 0.00000000 0.00000000 0.00000000 - DEBUG| 2 y -0.00408127 -0.00408117 0.00000009 0.00 DEBUG| 2 z 0.00661315 0.00661293 -0.00000023 0.00 DEBUG| 3 x 0.00000000 0.00000000 0.00000000 - DEBUG| 3 y 0.00408126 0.00408120 -0.00000006 0.00 DEBUG| 3 z 0.00661315 0.00661298 -0.00000017 0.00 DEBUG| Sum of differences: 0.00000524 DEBUG|======================== END OF SUMMARY ================================= HTH Matthias </div> </div> <div> <div> From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of <a href data-email-masked rel="nofollow">mdsi...@gmail.com</a> Sent: Freitag, 25. September 2020 14:03 To: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> Subject: Re: [CP2K:13977] CP2K M06-2X water energy lower vs Other program I'm guessing I probably shouldn't use the M06-2X functional for anything right now or at least until why the energy discrepancy is figured out in the meta functionals? <div> <div> On Thursday, September 24, 2020 at 1:13:45 PM UTC-4 Matthias Krack wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> Hi Jürg The debug run fails also with &XC_FUNCTIONAL TPSS &END XC_FUNCTIONAL </div> </div> <div> <div> DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] </div> </div> <div> <div> DEBUG| 1 x -0.00000225 -0.00062077 -0.00061852 -99.64 DEBUG| 1 y -0.00000225 -0.00050477 -0.00050253 -99.55 DEBUG| 1 z 0.01173212 0.01219262 0.00046050 -3.78 </div> </div> <div> <div> Matthias -----Original Message----- From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Sent: Donnerstag, 24. September 2020 18:55 To: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Subject: RE: [CP2K:13972] CP2K M06-2X water energy lower vs Other program Hi Matthias thank you. Can I ask you to run the same debug run for M06L and TPSS, two other meta functionals? Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" target="_blank" rel="nofollow"> ++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" target="_blank" rel="nofollow"> ++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- </div> </div> <div> <div> ----...@<a href="http://googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://googlegroups.com&source=gmail&ust=1601130739399000&usg=AFQjCNGtJ5y3KFUJiClMyx7Xwk6LonFtxQ">googlegroups.com</a> wrote: ----- </div> </div> <div> <div> To: "'<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>'" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Krack Matthias (PSI)" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 09/24/2020 06:49PM Subject: RE: [CP2K:13971] CP2K M06-2X water energy lower vs Other program Hi Jürg Unfortunately, there seems to be more than the 5d/6d difference when using the M06-2X functional. A comparison of the H2O structures relaxed with 6-31G** using BLYP, HF, B3LYP, and M06-2X reveals indeed a much larger difference for M06-2X: H2O/6-31G** CCCBDB CP2K BLYP -76.398885 -76.396840 HF -76.023615 -76.023047 B3LYP -76.419737 -76.418114 M06-2X -76.383939 -76.378 Moreover, the GEO_OPT run with M06-2X shows difference in the OH bonds which indicates wrong forces and indeed a DEBUG run reveals that there exists a problem related to M06-2X using the XC section as suggested: DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 x 0.00000768 -0.00011877 -0.00012645 -106.47 DEBUG| 1 y -0.00006753 0.00169850 0.00176603 -103.98 DEBUG| 1 z -0.00096067 -0.00096000 0.00000066 0.07 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:318 * ******************************************************************************* A debug run with B3LYP works fine with errors of only 0.01%. So there is either an input error (&XC section with M06-2X) or a bug in CP2K (or libxc). Best regards Matthias -----Original Message----- From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Sent: Donnerstag, 24. September 2020 17:53 To: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Subject: Re: [CP2K:13969] CP2K M06-2X water energy lower vs Other program Hi so as I said, the basis sets are different and that makes the results different. JH -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" target="_blank" rel="nofollow"> ++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" target="_blank" rel="nofollow"> ++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- </div> </div> <div> <div> ----...@<a href="http://googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://googlegroups.com&source=gmail&ust=1601130739400000&usg=AFQjCNH_-0QroZwrg6acNCtZneokY71Ixw">googlegroups.com</a> wrote: ----- </div> </div> <div> <div> To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">mdsi...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 09/24/2020 05:17PM Subject: Re: [CP2K:13969] CP2K M06-2X water energy lower vs Other program Hi Prof Hutter, Here's from CP2K Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 10 - Shells: 12 - Primitive Cartesian functions: 21 - Cartesian basis functions: 25 - Spherical basis functions: 24 This is from Gaussian Standard basis: 6-31G(d,p) (6D, 7F) 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions On Thursday, September 24, 2020 at 10:27:08 AM UTC-4 jgh wrote: Hi check the number of basis functions. Part or hopefully all of the energy difference is from the (6d) default in Gaussian. CP2K uses spherical functions only. regards JH -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" target="_blank" rel="nofollow"> ++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" target="_blank" rel="nofollow"> ++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">mdsi...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 09/24/2020 04:00PM Subject: [CP2K:13967] CP2K M06-2X water energy lower vs Other program Hello, The water energy at the M06-2X/6-31G** level is quite different when compared to Gaussian and the CCCBDB. Gaussian: -76.3831231205 Ha (#n M062X/6-31G** NoSymm SCF=(XQC, maxconventionalcycles=30) Int=UltraFine SP) CCCBDB: -76.383939 Ha (<a href="https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://cccbdb.nist.gov/energy3x.asp?method%3D58%26basis%3D3%26charge%3D0&source=gmail&ust=1601130739402000&usg=AFQjCNEGlrIqaEM6lMaXItNSxflgdQygDQ">https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0</a>) CP2K: -76.401243254272231Ha Anyone have any ideas on what settings need to be modified or can CP2K match that energy? My CP2K input: **************************************************************************** @SET COORD_FILENAME <a href="http://water.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://water.xyz&source=gmail&ust=1601130739402000&usg=AFQjCNGCFiWvEnyFsLAZJBt8WVRCDjZpRQ">water.xyz</a> &GLOBAL PROJECT H2O_Eng RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL CHARGE 0 MULTIPLICITY 1 &QS METHOD GAPW EPS_DEFAULT 1.0E-9 EXTRAPOLATION ASPC MAP_CONSISTENT EPSFIT 1.E-4 ! precision to give the extension of a hard gaussian EPSISO 1.0E-12 EPSRHO0 1.E-8 LMAXN0 4 LMAXN1 6 ALPHA0_H 10 ! Exponent for hard compensation charge &END QS &MGRID NGRIDS 5 CUTOFF 600 REL_CUTOFF 100 &END MGRID &SCF MAX_SCF 50 SCF_GUESS ATOMIC EPS_SCF 1E-8 &END SCF &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &XC &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_C_M06_2X &END LIBXC &LIBXC FUNCTIONAL HYB_MGGA_X_M06_2X &END LIBXC &END XC_FUNCTIONAL &HF FRACTION 0.54 &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &MEMORY MAX_MEMORY 1000 EPS_STORAGE_SCALING 0.1 &END MEMORY &INTERACTION_POTENTIAL POTENTIAL_TYPE COULOMB &END INTERACTION_POTENTIAL &END HF &END XC &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 ALPHA_BETA_GAMMA 90.000 90.000 90.000 PERIODIC NONE &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ${COORD_FILENAME} &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &KIND H ELEMENT H BASIS_SET 6-31Gxx POTENTIAL ALL LEBEDEV_GRID 80 RADIAL_GRID 200 &END KIND &KIND O ELEMENT O BASIS_SET 6-31Gxx POTENTIAL ALL LEBEDEV_GRID 80 RADIAL_GRID 200 &END KIND &END SUBSYS &END FORCE_EVAL -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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