[CP2K-user] [CP2K:13971] CP2K M06-2X water energy lower vs Other program

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 24 16:55:26 UTC 2020


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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "'cp... at googlegroups.com'" <cp... at googlegroups.com>
From: "Krack Matthias (PSI)" 
Sent by: 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 <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
 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 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 
 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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