[CP2K:5158] Re: TPSS all electron calculation Convergence problem

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Apr 10 13:59:52 CEST 2014


Hi

yes, there is a bug in the GAPW code for meta functionals.
You can also call it an inconsistency in a local expansion.
In the latest version, some of the problems have been fixed,
but there are still some problems remaining.
It is on my todo list, unfortunately not very high.

regards

Juerg
  
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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
From: Matt W 
Sent by: cp... at googlegroups.com
Date: 04/10/2014 01:46PM
Subject: [CP2K:5158] Re: TPSS all electron calculation Convergence problem

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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