[CP2K-user] [CP2K:13972] CP2K M06-2X water energy lower vs Other program

Krack Matthias (PSI) matthi... at psi.ch
Thu Sep 24 17:13:38 UTC 2020


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: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of hut... at chem.uzh.ch
Sent: Donnerstag, 24. September 2020 18:55
To: cp... 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

Institut für Chemie C                FAX   : ++41 44 635 6838

Universität Zürich                   E-mail: hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>

Winterthurerstrasse 190

CH-8057 Zürich, Switzerland

---------------------------------------------------------------



-----cp... at googlegroups.com<mailto:-----cp... at googlegroups.com> wrote: -----

To: "'cp... at googlegroups.com'" <cp... at googlegroups.com<mailto:cp... at googlegroups.com>>

From: "Krack Matthias (PSI)"

Sent by: cp... at googlegroups.com<mailto:cp... 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: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>

Sent: Donnerstag, 24. September 2020 17:53

To: cp... at googlegroups.com<mailto:cp... 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

Institut für Chemie C                FAX   : ++41 44 635 6838

Universität Zürich                   E-mail:  hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>

Winterthurerstrasse 190

CH-8057 Zürich, Switzerland

---------------------------------------------------------------



 -----cp... at googlegroups.com<mailto:-----cp... at googlegroups.com> wrote: -----

To: "cp2k" <cp... at googlegroups.com<mailto:cp... at googlegroups.com>>

From: "mdsi... at gmail.com<mailto:mdsi... at gmail.com>"

 Sent by: cp... at googlegroups.com<mailto:cp... 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

 Institut für Chemie C                FAX   : ++41 44 635 6838

 Universität Zürich                   E-mail:  h... at chem.uzh.ch<mailto:h... at chem.uzh.ch>

 Winterthurerstrasse 190

CH-8057 Zürich, Switzerland

---------------------------------------------------------------



 -----c... at googlegroups.com<mailto:-----c... at googlegroups.com> wrote: -----

To: "cp2k" <c... at googlegroups.com<mailto:c... at googlegroups.com>>

From: "mdsi... at gmail.com<mailto:mdsi... at gmail.com>"

 Sent by: c... at googlegroups.com<mailto: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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