[CP2K-user] [CP2K:13975] CP2K M06-2X water energy lower vs Other program

Lucas Lodeiro eluni... at gmail.com
Fri Sep 25 23:49:53 UTC 2020


Hi Matthias, your answer is very clarifying.
Regards - Lucas Lodeiro

El jue., 24 sept. 2020 a las 14:55, Krack Matthias (PSI) (<
matthi... at psi.ch>) escribió:

> Hi Lucas
>
>
>
> Indeed, the integral calculation is performed using Cartesian Gaussian
> functions in CP2K as shown in the initial printout, since this
> representation allows for efficient recurrence relations, but the integral
> matrix blocks are then transformed to spherical Gaussian functions. They
> are also properly normalized in the same step. Thus all operator matrices
> like the Kohn-Sham matrix, the overlap matrix, and the wavefunctions (MOs)
> are represented using spherical Gaussian functions. This representation is
> also used by the wavefunction optimization (SCF) and determines the
> available degrees of freedom for the solver during the optimization which
> causes eventually the difference between a spherical and a Cartesian
> Gaussian basis set.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Lucas
> Lodeiro
> *Sent:* Donnerstag, 24. September 2020 19:20
> *To:* cp... at googlegroups.com
> *Subject:* Re: [CP2K:13974] CP2K M06-2X water energy lower vs Other
> program
>
>
>
> Hello Professor Hutter,
>
>
>
> I am a little confused about the orbitals that uses CP2K. You and the CP2K
> paper mention that only spherical functions are used, but in the output
> (with the same input of the first message, justo with print_level medium)
> shows that 6 d functions are used for oxygen. CP2K internally transforms
> those 6 cartesian functions in the spherical ones? There is another
> "change" respect the ATOMIC KIND INFORMATION printed in the output?
>
>
>
> Regards - Lucas Lodeiro
>
>
>
>
> ******************************************************************************************************************
>
>  ATOMIC KIND INFORMATION
>
>   1. Atomic kind: O                                     Number of atoms:
>     1
>
>      Orbital Basis Set
> 6-31Gxx
>
>        Number of orbital shell sets:
>     4
>        Number of orbital shells:
>     6
>        Number of primitive Cartesian functions:
>     11
>        Number of Cartesian basis functions:
>     15
>        Number of spherical basis functions:
>     14
>        Norm type:
>      2
>
>        Normalised Cartesian orbitals:
>
>                         Set   Shell   Orbital            Exponent
>  Coefficient
>
>                           1       1    1s             5484.671700
> 0.831735
>                                                        825.234950
> 1.530807
>                                                        188.046960
> 2.477149
>                                                         52.964500
> 3.256280
>                                                         16.897570
> 2.792894
>                                                          5.799635
> 0.954938
>
>                           2       1    1s               15.539616
>  -0.617934
>                                                          3.599934
>  -0.275721
>                                                          1.013762
> 0.814208
>
>                           2       2    2px              15.539616
> 3.116946
>                                                          3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>                           2       2    2py              15.539616
> 3.116946
>                                                          3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>                           2       2    2pz              15.539616
> 3.116946
>                                                          3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>
>                           3       1    1s                0.270006
> 0.266956
>
>                           3       2    2px               0.270006
> 0.277432
>                           3       2    2py               0.270006
> 0.277432
>                           3       2    2pz               0.270006
> 0.277432
>
>                           4       1    1dx2              0.800000
> 1.113825
>                           4       1    1dxy              0.800000
> 1.929201
>                           4       1    1dxz              0.800000
> 1.929201
>                           4       1    1dy2              0.800000
> 1.113825
>                           4       1    1dyz              0.800000
> 1.929201
>                           4       1    1dz2              0.800000
> 1.113825
>
>      The atoms of this atomic kind are PAW atoms (GAPW):
>        Hard Gaussian function radius:
>  1.512
>        Rho0 radius:
>  1.512
>        Maximum GTO radius used for PAW projector construction:
>  24.566
>
>      GAPW Soft Basis Set
>  6-31Gxx_soft
>
>        Number of orbital shell sets:
>     4
>        Number of orbital shells:
>     6
>        Number of primitive Cartesian functions:
>      4
>        Number of Cartesian basis functions:
>     15
>        Number of spherical basis functions:
>     14
>        Norm type:
>      2
>
>        Normalised Cartesian orbitals:
>
>                         Set   Shell   Orbital            Exponent
>  Coefficient
>
>                           1       1    1s
>
>                           2       1    1s                3.599934
>  -0.275721
>                                                          1.013762
> 0.814208
>
>                           2       2    2px               3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>                           2       2    2py               3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>                           2       2    2pz               3.599934
> 2.401437
>                                                          1.013762
> 1.054361
>
>                           3       1    1s                0.270006
> 0.266956
>
>                           3       2    2px               0.270006
> 0.277432
>                           3       2    2py               0.270006
> 0.277432
>                           3       2    2pz               0.270006
> 0.277432
>
>                           4       1    1dx2              0.800000
> 1.113825
>                           4       1    1dxy              0.800000
> 1.929201
>                           4       1    1dxz              0.800000
> 1.929201
>                           4       1    1dy2              0.800000
> 1.113825
>                           4       1    1dyz              0.800000
> 1.929201
>                           4       1    1dz2              0.800000
> 1.113825
>
>      AE Potential information for
>    ALL
>
>        Description:                                       All-electron
> potential
>                                           Krack, Parrinello, PCCP 2, 2105
> (2000)
>
>        Gaussian exponent of the core charge distribution:
> 8.154466
>        Electronic configuration (s p d ...):                           4
> 4   0
>
>   2. Atomic kind: H                                     Number of atoms:
>     2
>
>      Orbital Basis Set
> 6-31Gxx
>
>        Number of orbital shell sets:
>     3
>        Number of orbital shells:
>     3
>        Number of primitive Cartesian functions:
>      5
>        Number of Cartesian basis functions:
>      5
>        Number of spherical basis functions:
>      5
>        Norm type:
>      2
>
>        Normalised Cartesian orbitals:
>
>                         Set   Shell   Orbital            Exponent
>  Coefficient
>
>                           1       1    1s               18.731137
> 0.214935
>                                                          2.825394
> 0.364571
>                                                          0.640122
> 0.415051
>
>                           2       1    1s                0.161278
> 0.181381
>
>                           3       1    1px               1.100000
> 1.605761
>                           3       1    1py               1.100000
> 1.605761
>                           3       1    1pz               1.100000
> 1.605761
>
>      The atoms of this atomic kind are PAW atoms (GAPW):
>        Hard Gaussian function radius:
>  1.200
>        Rho0 radius:
>  1.200
>        Maximum GTO radius used for PAW projector construction:
>  24.566
>
>      GAPW Soft Basis Set
>  6-31Gxx_soft
>
>        Number of orbital shell sets:
>     3
>        Number of orbital shells:
>     3
>        Number of primitive Cartesian functions:
>      4
>        Number of Cartesian basis functions:
>      5
>        Number of spherical basis functions:
>      5
>        Norm type:
>      2
>
>        Normalised Cartesian orbitals:
>
>                         Set   Shell   Orbital            Exponent
>  Coefficient
>
>                           1       1    1s                2.825394
> 0.364571
>                                                          0.640122
> 0.415051
>
>                           2       1    1s                0.161278
> 0.181381
>
>                           3       1    1px               1.100000
> 1.605761
>                           3       1    1py               1.100000
> 1.605761
>                           3       1    1pz               1.100000
> 1.605761
>
>      AE Potential information for
>    ALL
>
>        Description:                                       All-electron
> potential
>                                           Krack, Parrinello, PCCP 2, 2105
> (2000)
>
>        Gaussian exponent of the core charge distribution:
>  12.500000
>        Electronic configuration (s p d ...):                           1
> 0   0
>
>
>  MOLECULE KIND INFORMATION
>
>
>  All atoms are their own molecule, skipping detailed information
>
>
>  TOTAL NUMBERS AND MAXIMUM NUMBERS
>
>   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
>
>   Maximum angular momentum of the orbital basis functions:
>     2
>
>
> ******************************************************************************************************************
>
>
>
> El jue., 24 sept. 2020 a las 11:27, <hut... at chem.uzh.ch> escribió:
>
> 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: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "mdsi... at gmail.com"
> Sent by: cp... 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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