[CP2K-user] [CP2K:13967] CP2K M06-2X water energy lower vs Other program
Lucas Lodeiro
eluni... at gmail.com
Thu Sep 24 17:19:53 UTC 2020
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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