TPSS all electron calculation Convergence problem

Matt W MattWa... at gmail.com
Thu Apr 10 13:46:22 CEST 2014


Which version of cp2k are you running? Could you try updating to the latest 
version (2.6) and see if that improves things?

I got similar output to you with an old 2.5 executable, but 2.6 from mid 
March converges OK (but with some warnings from qs_vxc_atom).

Matt

On Thursday, April 10, 2014 5:48:25 AM UTC+1, Ananya mondal wrote:
>
> I am trying to perform all electron calculation(GAPW) with TPSS functional 
> for water dimer.
> The wave function is not converging at all. This all electron input work 
> fine for PBE, BLYP functional. It also works for GPW 
> with pseudopotentials (TPSS). only the GAPW all
> electron calculation with TPSS is not working. 
>
> I dont understand, why the all electron calculation in not converging for 
> TPSS?
>  
> Any help/tips/comments/suggestions would be greatly appreciated.
> Thanking you
> Ananya
>
> Here is my input
> &GLOBAL
>   PRINT_LEVEL                      LOW
>   RUN_TYPE                         ENERGY
>   PROGRAM                          CP2K
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD                           QUICKSTEP
>   STRESS_TENSOR                    DIAGONAL_ANALYTICAL
>   &DFT
>     BASIS_SET_FILE_NAME            ./EMSL_BASIS_SETS
>     POTENTIAL_FILE_NAME            ./POTENTIAL
>     &SCF
>       MAX_SCF                      40
>       EPS_SCF                      1.0E-7
>       &OUTER_SCF
>         EPS_SCF                    1.0E-7
>         MAX_SCF                    10
>         OPTIMIZER DIIS
>       &END OUTER_SCF
>       &OT
>         PRECONDITIONER             FULL_ALL
>         MINIMIZER                  DIIS
>         N_DIIS                     7
>       &END OT
>     &END SCF
>     &QS
>       METHOD                       GAPW
>     &END QS
>     &MGRID
>       CUTOFF                       400
>       COMMENSURATE
>       REL_CUTOFF                   50
>       NGRIDS                       5
>     &END MGRID
>     &POISSON
>       POISSON_SOLVER               MT
>       PERIODIC                     NONE
>     &END POISSON
>     &XC
>       &XC_GRID
>         XC_SMOOTH_RHO              NN50
>         XC_DERIV                   NN50_SMOOTH
>       &END XC_GRID
>       &XC_FUNCTIONAL
>         &TPSS
>         &END TPSS
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC                          15 15 15
>       PERIODIC                     NONE
>     &END CELL
>     &COORD
>     O   0.000000    2.000000    1.934413
>     H   0.000000    1.242864    2.520545
>     H   0.000000    2.757136    2.520545
>     O   2.500000    2.000000    1.934413
>     H   2.500000    1.242864    2.520545
>     H   2.500000    2.757136    2.520545
>     &END COORD
>     &KIND                          H
>       BASIS_SET 6-311G2df2dp
>       POTENTIAL ALL
> #     LEBEDEV_GRID 50
> #     RADIAL_GRID 100
>     &END KIND
>     &KIND                          O
>       BASIS_SET 6-311G2df2dp
>       POTENTIAL ALL
> #     LEBEDEV_GRID 50
> #     RADIAL_GRID 100
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
>
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>      1 OT DIIS     0.15E+00    2.9     0.28680281      -146.4382900749 
> -1.46E+02
>      2 OT DIIS     0.15E+00    3.1     0.13195840      -149.0891226735 
> -2.65E+00
>      3 OT DIIS     0.15E+00    3.1     0.07382722      -144.5227212385 
>  4.57E+00
>      4 OT DIIS     0.15E+00    3.1     0.06245914      -139.8841999511 
>  4.64E+00
>      5 OT DIIS     0.15E+00    3.1     0.06074041      -138.1516270155 
>  1.73E+00
>      6 OT DIIS     0.15E+00    3.1     0.05719345      -134.5732317600 
>  3.58E+00
>      7 OT DIIS     0.15E+00    3.0     0.05358596      -135.4770500946 
> -9.04E-01
>      8 OT DIIS     0.15E+00    3.1     0.04959012      -133.4013157915 
>  2.08E+00
>      9 OT DIIS     0.15E+00    3.1     0.04795683      -131.0209848308 
>  2.38E+00
>     10 OT SD       0.15E+00    3.1     0.04875886      -132.1314640284 
> -1.11E+00
>     11 OT SD       0.15E+00    3.1     0.04693364      -131.1972966478 
>  9.34E-01
>     12 OT SD       0.15E+00    3.1     0.04884255      -130.3436218944 
>  8.54E-01
>     13 OT SD       0.15E+00    3.1     0.05169549      -129.6474103560 
>  6.96E-01
>     14 OT SD       0.15E+00    3.1     0.05528350      -129.1221198131 
>  5.25E-01
>     15 OT SD       0.15E+00    3.1     0.05957467      -128.7788404040 
>  3.43E-01
>     16 OT SD       0.15E+00    3.0     0.06451268      -128.6327005510 
>  1.46E-01
>     17 OT SD       0.15E+00    3.1     0.06997443      -128.7009996096 
> -6.83E-02
>     18 OT DIIS     0.15E+00    3.1     0.07575677      -128.9995502475 
> -2.99E-01
>     19 OT SD       0.15E+00    3.0     0.22963180      -128.5005304404 
>  4.99E-01
>     20 OT DIIS     0.15E+00    3.1     0.08627405      -132.8277908379 
> -4.33E+00
>     21 OT SD       0.15E+00    3.1     0.19606169      -128.9623610095 
>  3.87E+00
>     22 OT SD       0.15E+00    3.1     0.07829947      -132.2315555415 
> -3.27E+00
>     23 OT SD       0.15E+00    3.1     0.07591620      -132.5237962842 
> -2.92E-01
>     24 OT DIIS     0.15E+00    3.1     0.07924729      -133.0720133162 
> -5.48E-01
>     25 OT DIIS     0.15E+00    3.1     0.09153564      -133.2377568795 
> -1.66E-01
>     26 OT SD       0.15E+00    3.1     0.07143914      -134.4692220686 
> -1.23E+00
>     27 OT SD       0.15E+00    3.1     0.07107611      -134.9375410584 
> -4.68E-01
>     28 OT DIIS     0.15E+00    3.1     0.07255015      -135.5760928203 
> -6.39E-01
>     29 OT SD       0.15E+00    3.1     0.10227544      -139.2661842858 
> -3.69E+00
>     30 OT DIIS     0.15E+00    3.1     0.07013767      -139.3811315094 
> -1.15E-01
>     31 OT DIIS     0.15E+00    3.1     0.11151888      -140.7151200889 
> -1.33E+00
>     32 OT DIIS     0.15E+00    3.1     0.09004388      -139.4325899506 
>  1.28E+00
>     33 OT DIIS     0.15E+00    3.1     0.05575003      -141.3654232468 
> -1.93E+00
>     34 OT DIIS     0.15E+00    3.1     0.05924751      -142.3775805771 
> -1.01E+00
>     35 OT DIIS     0.15E+00    3.1     0.04876020      -142.7987211208 
> -4.21E-01
>     36 OT DIIS     0.15E+00    3.1     0.04195398      -143.3829639442 
> -5.84E-01
>     37 OT DIIS     0.15E+00    3.1     0.04316115      -143.8834354918 
> -5.00E-01
>     38 OT SD       0.15E+00    3.1     0.06937889      -143.2120714732 
>  6.71E-01
>     39 OT DIIS     0.15E+00    3.1     0.05132779      -144.1106975560 
> -8.99E-01
>     40 OT DIIS     0.15E+00    3.1     0.04064155      -143.7347190323 
>  3.76E-01
>
>   *** SCF run NOT converged ***
>
>
>
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