[CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program
Leopold Talirz
leopol... at gmail.com
Thu Apr 8 19:10:11 UTC 2021
Just to follow up on this thread, since I came across it as well:
There has both been a fix for mGGA forces with GAPW and all-electron [1] as
well as a fix for the TPSS implementation with LDS [2] (by switching to
libxc).
Both fixes are released in cp2k 8.1
[1] https://github.com/cp2k/cp2k/pull/1169
[2] https://github.com/cp2k/cp2k/pull/1184
On Thursday, 1 October 2020 at 19:41:02 UTC+2 mdsi... at gmail.com wrote:
> Hi,
>
> Are there any ideas for the wrong numbers using GAPW? I would like to use
> mGGAs for real time propagation with all electron.
>
> Thanks!
>
> On Friday, September 25, 2020 at 9:00:05 AM UTC-4 Matthias Krack wrote:
>
>> Hi
>>
>>
>>
>> wrong numbers are obtained for mGGAs (like M06-2X) with GAPW, which is
>> mandatory for all-electron calculations. The mGGA results, including
>> M06-2X, using GPW are correct:
>>
>>
>>
>> DEBUG|======================== BEGIN OF SUMMARY
>> ===============================
>>
>> DEBUG| Atom Coordinate f(numerical) f(analytical) Difference
>> Error [%]
>>
>> DEBUG| 1 x -0.00000000 -0.00000000
>> -0.00000000 -
>>
>> DEBUG| 1 y -0.00000000 -0.00000003
>> -0.00000003 -
>>
>> DEBUG| 1 z -0.01487972 -0.01487506
>> 0.00000465 0.03
>>
>> DEBUG| 2 x 0.00000000 0.00000000
>> 0.00000000 -
>>
>> DEBUG| 2 y -0.00408127 -0.00408117
>> 0.00000009 0.00
>>
>> DEBUG| 2 z 0.00661315 0.00661293
>> -0.00000023 0.00
>>
>> DEBUG| 3 x 0.00000000 0.00000000
>> 0.00000000 -
>>
>> DEBUG| 3 y 0.00408126 0.00408120
>> -0.00000006 0.00
>>
>> DEBUG| 3 z 0.00661315 0.00661298
>> -0.00000017 0.00
>>
>> DEBUG| Sum of differences: 0.00000524
>>
>> DEBUG|======================== END OF SUMMARY
>> =================================
>>
>>
>>
>> HTH
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *
>> mdsi... at gmail.com
>> *Sent:* Freitag, 25. September 2020 14:03
>> *To:* cp2k <c... at googlegroups.com>
>> *Subject:* Re: [CP2K:13977] CP2K M06-2X water energy lower vs Other
>> program
>>
>>
>>
>> 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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