[CP2K-user] [CP2K:13972] CP2K M06-2X water energy lower vs Other program
Krack Matthias (PSI)
matthi... at psi.ch
Thu Sep 24 17:13:38 UTC 2020
Hi Jürg
The debug run fails also with
&XC_FUNCTIONAL TPSS
&END XC_FUNCTIONAL
DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]
DEBUG| 1 x -0.00000225 -0.00062077 -0.00061852 -99.64
DEBUG| 1 y -0.00000225 -0.00050477 -0.00050253 -99.55
DEBUG| 1 z 0.01173212 0.01219262 0.00046050 -3.78
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 18:55
To: cp... at googlegroups.com
Subject: RE: [CP2K:13972] CP2K M06-2X water energy lower vs Other program
Hi Matthias
thank you. Can I ask you to run the same debug run for M06L and TPSS, two other meta functionals?
Juerg
--------------------------------------------------------------
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: "'cp... at googlegroups.com'" <cp... at googlegroups.com<mailto:cp... at googlegroups.com>>
From: "Krack Matthias (PSI)"
Sent by: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Date: 09/24/2020 06:49PM
Subject: RE: [CP2K:13971] CP2K M06-2X water energy lower vs Other program
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<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>
Sent: Donnerstag, 24. September 2020 17:53
To: cp... at googlegroups.com<mailto: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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3d887e97-17e0-4340-835a-1e5db270f0e6n%40googlegroups.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/30f65c0c-fe59-4345-bda0-7b142795e86dn%40googlegroups.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF6FE20CC5.0428E417-ONC12585ED.0057370C-C12585ED.0057370E%40lotus.uzh.ch.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b66e4f318bca4a2abc719d351e506c5d%40psi.ch.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OFCAC7426D.F9467A62-ONC12585ED.005CF77A-C12585ED.005CF77D%40lotus.uzh.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200924/85699041/attachment.htm>
More information about the CP2K-user
mailing list