[CP2K-user] [CP2K:13969] CP2K M06-2X water energy lower vs Other program
Krack Matthias (PSI)
matthi... at psi.ch
Thu Sep 24 16:49:27 UTC 2020
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 <cp... at googlegroups.com> On Behalf Of hut... at chem.uzh.ch
Sent: Donnerstag, 24. September 2020 17:53
To: 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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