[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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