[CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program

mdsi...@gmail.com mdsimula... at gmail.com
Fri Sep 25 13:27:23 UTC 2020


Matthias,

What basis set and potential did you use for the M06-2X GPW calculations?

Thanks,
Stacey

On Friday, September 25, 2020 at 9:00:05 AM UTC-4 Matthias Krack wrote:

> 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 
> ===============================
>
> DEBUG| Atom  Coordinate   f(numerical)   f(analytical)   Difference   
> Error [%]
>
> 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
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *
> mdsi... at gmail.com
> *Sent:* Freitag, 25. September 2020 14:03
> *To:* cp2k <c... at googlegroups.com>
> *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?
>
> On Thursday, September 24, 2020 at 1:13:45 PM UTC-4 Matthias Krack wrote:
>
> Hi Jürg
>
>  
>
> The debug run fails also with
>
>  
>
> &XC_FUNCTIONAL TPSS
>
> &END XC_FUNCTIONAL
>
>  
>
> DEBUG| Atom  Coordinate   f(numerical)   f(analytical)   Difference   
> Error [%]
>
> 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
>
>  
>
> Matthias
>
>  
>
> -----Original Message-----
> From: c... at googlegroups.com <c... at googlegroups.com> On Behalf Of 
> h... at chem.uzh.ch
> Sent: Donnerstag, 24. September 2020 18:55
> To: c... at googlegroups.com
> 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 : ++41 44 635 4491 
> <+41%2044%20635%2044%2091>
>
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> <+41%2044%20635%2068%2038>
>
> Universität Zürich                   E-mail: h... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>  
>
> ----... at googlegroups.com wrote: -----
>
> To: "'c... at googlegroups.com'" <c... at googlegroups.com>
>
> From: "Krack Matthias (PSI)" 
>
> Sent by: c... at googlegroups.com
>
> 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: c... at googlegroups.com <c... at googlegroups.com> On Behalf Of 
> h... at chem.uzh.ch
>
> Sent: Donnerstag, 24. September 2020 17:53
>
> To: c... at googlegroups.com
>
> 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 : ++41 44 635 4491 
> <+41%2044%20635%2044%2091>
>
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> <+41%2044%20635%2068%2038>
>
> Universität Zürich                   E-mail:  h... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>   
>
>  ----... at googlegroups.com wrote: -----
>
> To: "cp2k" <c... at googlegroups.com>
>
> From: "mdsi... at gmail.com" 
>
>  Sent by: c... at googlegroups.com
>
> 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 : ++41 44 635 4491 
> <+41%2044%20635%2044%2091> 
>
>  Institut für Chemie C                FAX   : ++41 44 635 6838 
> <+41%2044%20635%2068%2038> 
>
>  Universität Zürich                   E-mail:  h... at chem.uzh.ch 
>
>  Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> --------------------------------------------------------------- 
>
>   
>
>  -----c... at googlegroups.com wrote: -----
>
> To: "cp2k" <c... at googlegroups.com>
>
> From: "mdsi... at gmail.com"  
>
>  Sent by: c... at googlegroups.com
>
> 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 (
> https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0) 
>
>  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 water.xyz 
>
>   
>
>  &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 
>
>   
>
>     
>
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