[CP2K:2175] Re: PDC

Teodoro Laino teodor... at gmail.com
Fri Jul 24 15:55:59 UTC 2009


Dear Alexey,

I had finally some time to have a look at your problem.

There are three things which are really important:
0) You need to decouple the periodic images using either WAVELET or 
Martyna-Tuckerman. With both you can't use a small box.
     In fact, you use a quite large basis set (aug-..) ad this means 
that the density will be quite spread in space (more than the physical 
dimension
     of the molecule).
1) Cutoff: 200 Ryd cutoff for BLYP are far from being optimal. A working 
cutoff would be more likely 300 or larger (I used 400).
2) SCF Convergence: the standard convergence criteria of 1.0E-5 is 
definitely not optimal. Please make it more tight (at least 1.0E-6).

Here you can see the results (with 400 Ryd.//1.0E-6//WAVELET//cubic box 
of 25 Angstrom):

RESP charges:
  Atom     |    Charge

     1  C    -0.172270
     2  C     0.024966
     3  C     0.291373
     4  C    -0.195569
     5  C    -0.162975
     6  C     0.079493
     7  N    -0.273356
     8  N    -0.522400
     9  N    -0.265091
    10  C     0.335518
    11  C    -0.044657
    12  C    -0.197394
    13  C     0.075394
    14  C     0.269340
    15  C    -0.146705
    16  C    -0.161736
    17  N    -0.530088
    18  N    -0.305578
    19  C     0.352452
    20  C     0.015218
    21  C    -0.160680
    22  C    -0.178521
    23  C    -0.118953
    24  C     0.196670
    25  C    -0.133721
    26  O    -0.479437
    27  C    -0.065494
    28  C    -0.113219
    29  H     0.149208
    30  H     0.131031
    31  H     0.133578
    32  H     0.245934
    33  H     0.147692
    34  H     0.134031
    35  H     0.133046
    36  H     0.254711
    37  H     0.121673
    38  H     0.134803
    39  H     0.137600
    40  H     0.124253
    41  H     0.383777
    42  H     0.074499
    43  H     0.016414
    44  H     0.046297
    45  H     0.108176
    46  H     0.070313
    47  H     0.040386
  Total      -0.000000

Again.. If you don't have too much experience with PW codes, I would 
definitely suggest you to make it more robust in
this field before moving to CP2K. With CP2K (which mixes both GTO and 
PW) it may even be more complicated (as you have seen
from this simple task that you were trying to achieve).

Best Regards,
Teo

agilemolecule wrote:
> &FORCE_EVAL
>   METHOD Quickstep
>
>   &DFT
>     BASIS_SET_FILE_NAME GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>
>     &MGRID
>       CUTOFF 200
>     &END MGRID
>
>     &QS
>       METHOD GPW
>       EXTRAPOLATION ASPC ! Default
>       EXTRAPOLATION_ORDER 3 ! 2-4 Higher order might bring more
> accuracy
>     &END QS
>
>     &SCF
>       MAX_SCF 100
>       SCF_GUESS ATOMIC 	! Default
>       &OT
>         ENERGY_GAP 0.2  ! with a FULL_ALL.   Default 0.2   min 0.001
>         PRECONDITIONER  FULL_ALL     ! for almost all systems
>         MINIMIZER  DIIS	! 50% faster
>       &END
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL BLYP ! B3LYP BLYP BP HCTH120 NONE NO_SHORTCUT
> OLYP PADE PBE PBE0 TPSS
>       &END XC_FUNCTIONAL
>     &END XC
>
>     &PRINT
>       &MOMENTS
>         FILENAME  ./MOMENTS
>         MAX_MOMENT 1
>         PERIODIC F
>       &END MOMENTS
>     &END
>
>   &END DFT
>
>   &SUBSYS
>     &CELL
> !      ABC 16.0 16.0 16.0
>       ABC 25.0 12.0 12.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
> ! Hoechst RM1.mlm
>  C     6.18886    2.26456    2.65919
>  C     7.30699    3.03050    2.31655
>  C     7.22577    4.16719    1.46946
>  C     5.98985    4.54538    0.92969
>  C     4.88802    3.78930    1.24963
>  C     4.98147    2.65743    2.10673
>  N     8.65082    2.91023    2.67357
>  N     8.49954    4.75183    1.30693
>  N     3.74913    1.93367    2.29453
>  C     9.32534    3.97619    2.04025
>  C    10.75900    4.17782    2.19673
>  C    11.60612    3.08512    2.20540
>  C    12.96405    3.36236    2.36648
>  C    13.45693    4.68991    2.51005
>  C    12.57161    5.77314    2.48088
>  C    11.22971    5.50319    2.32342
>  N    14.85983    4.67614    2.65700
>  N    14.08260    2.52584    2.42164
>  C    15.19756    3.36836    2.59669
>  C    16.54977    2.84880    2.71079
>  C    17.44103    3.48697    3.57117
>  C    16.95480    1.74806    1.95475
>  C    18.24538    1.26188    2.07201
>  C    19.12901    1.90120    2.95061
>  C    18.73949    3.01339    3.69887
>  O    20.36874    1.36127    3.01406
>  C     2.81768    2.66271    3.18952
>  C     3.91128    0.52453    2.71045
>  H     6.29844    1.41341    3.33174
>  H     5.92337    5.41499    0.27019
>  H     3.91717    4.05198    0.81542
>  H     9.04290    2.22845    3.30193
>  H    11.25388    2.06104    2.07103
>  H    12.94873    6.79469    2.57789
>  H    10.50855    6.32745    2.28630
>  H    14.07534    1.52044    2.36729
>  H    17.12169    4.36463    4.14544
>  H    16.26878    1.26998    1.24851
>  H    18.57797    0.39946    1.48725
>  H    19.43641    3.51570    4.37507
>  H    20.90962    1.88508    3.61628
>  H     2.68819    3.70887    2.86405
>  H     1.82148    2.18938    3.14562
>  H     3.11650    2.69425    4.25485
>  H     2.94393    0.00684    2.58372
>  H     4.63592    0.00828    2.05772
>  H     4.22578    0.35447    3.75804
>
>     &END COORD
>     &KIND H
>       BASIS_SET aug-TZVP-GTH
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND C
>       BASIS_SET aug-TZVP-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>     &KIND N
>       BASIS_SET aug-TZVP-GTH
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>     &KIND O
>       BASIS_SET aug-TZVP-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>   &END SUBSYS
>
>     &PROPERTIES
>       &RESP
>          &PROGRAM_RUN_INFO
>            FILENAME  ./RESP
>          &END
>
>          RMIN 2.2
>          RMAX 2.8
>          STRIDE 1
>          RESTRAIN_HEAVIES_TO_ZERO T
>       &END
>       &FIT_CHARGE
>       &END
>     &END
>
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE ENERGY
>   PRINT_LEVEL MEDIUM ! DEBUG HIGH LOW MEDIUM OFF ON SILENT
>   SAVE_MEM
> &END GLOBAL
>
>
> Result:
>
>  RESP charges:
>   Atom     |    Charge
>
>      1  C     0.423176
>      2  C    -0.540194
>      3  C     0.397997
>      4  C    -0.163932
>      5  C     0.157367
>      6  C    -0.641569
>      7  N    -0.279876
>      8  N    -0.600123
>      9  N    -1.013260
>     10  C     0.884192
>     11  C    -0.825028
>     12  C     0.076575
>     13  C    -0.690809
>     14  C     0.170348
>     15  C     0.652337
>     16  C     0.336739
>     17  N    -0.388664
>     18  N     0.541544
>     19  C     0.020312
>     20  C     0.001562
>     21  C    -0.196838
>     22  C    -0.121516
>     23  C    -0.112953
>     24  C     0.093916
>     25  C    -0.233386
>     26  O    -0.370625
>     27  C     1.058675
>     28  C     3.424387
>     29  H    -0.008184
>     30  H     0.150691
>     31  H     0.111854
>     32  H     0.271507
>     33  H     0.176608
>     34  H    -0.343195
>     35  H    -0.154716
>     36  H    -0.043893
>     37  H     0.193524
>     38  H     0.190568
>     39  H     0.161754
>     40  H     0.261582
>     41  H     0.277994
>     42  H    -0.147878
>     43  H    -0.455715
>     44  H    -0.213086
>     45  H    -0.786084
>     46  H    -0.896767
>     47  H    -0.806917
>
> >
>   




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