[CP2K-user] [CP2K:13972] CP2K M06-2X water energy lower vs Other program
mdsi...@gmail.com
mdsimula... at gmail.com
Fri Sep 25 12:03:27 UTC 2020
I'm guessing I probably shouldn't use the M06-2X functional for anything
right now or at least until why the energy discrepancy is figured out in
the meta functionals?
On Thursday, September 24, 2020 at 1:13:45 PM UTC-4 Matthias Krack wrote:
> 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: c... at googlegroups.com <c... at googlegroups.com> On Behalf Of
> h... at chem.uzh.ch
> Sent: Donnerstag, 24. September 2020 18:55
> To: c... 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
> <+41%2044%20635%2044%2091>
>
> Institut für Chemie C FAX : ++41 44 635 6838
> <+41%2044%20635%2068%2038>
>
> Universität Zürich E-mail: h... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>
>
> ----... at googlegroups.com wrote: -----
>
> To: "'c... at googlegroups.com'" <c... at googlegroups.com>
>
> From: "Krack Matthias (PSI)"
>
> Sent by: c... 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: c... at googlegroups.com <c... at googlegroups.com> On Behalf Of
> h... at chem.uzh.ch
>
> Sent: Donnerstag, 24. September 2020 17:53
>
> To: c... 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
> <+41%2044%20635%2044%2091>
>
> Institut für Chemie C FAX : ++41 44 635 6838
> <+41%2044%20635%2068%2038>
>
> Universität Zürich E-mail: h... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>
>
> ----... at googlegroups.com wrote: -----
>
> To: "cp2k" <c... at googlegroups.com>
>
> From: "mdsi... at gmail.com"
>
> Sent by: c... 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
> <+41%2044%20635%2044%2091>
>
> Institut für Chemie C FAX : ++41 44 635 6838
> <+41%2044%20635%2068%2038>
>
> Universität Zürich E-mail: h... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>
>
> -----c... at googlegroups.com wrote: -----
>
> To: "cp2k" <c... at googlegroups.com>
>
> From: "mdsi... at gmail.com"
>
> Sent by: 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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