[CP2K-user] [CP2K:13974] CP2K M06-2X water energy lower vs Other program
Krack Matthias (PSI)
matthi... at psi.ch
Thu Sep 24 17:54:56 UTC 2020
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<mailto: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<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 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<http://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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