[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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