TPSS all electron calculation Convergence problem
Matt W
MattWa... at gmail.com
Thu Apr 10 11:46:22 UTC 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 ***
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140410/c0dddc21/attachment.htm>
More information about the CP2K-user
mailing list