Convergence problem for gold cluster (electrode)

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Just Got Here

9:28:29 AM PST - Tue, Mar 5th 2019

I have been trying to get a single-point energy DFT calculation to converge but no luck. Could anyone give me some suggestions? This cluster contains 10x3 = 30 atomic layers and each layer contains 3x3 = 9 Au atoms. I am running NWChem6.6 and here is the input file:

Quote:username

memory stack 800 mb heap 800 mb global 1500 mb noverify
title "10 Layer, Actual, stripped-dz"
basis spherical

Au    S

      2.8090000 -1.2021556  1.1608481

      1.5950000  1.6741578 -1.8642846

      0.5327000  0.3526593 -1.0356230

      0.2826000  0.0000000  1.3064399

Au    P

      3.6840000 -0.2802681

      1.6660000  0.7818398

      0.5989000  0.4804776

Au    P

      0.6838000 -0.0952078

      0.0977000  1.0299147

Au    D

      1.2870000  0.5844273

      0.4335000  0.5298161

Au    D

      0.1396000  1.0000000

end
ecp

Au library LANL2DZ_ECP

end
geometry units angstroms nocenter noautoz
symmetry c1

 Au   -4.327494    -2.498480   -25.826592

 Au   -1.442498    -2.498480   -25.826592

 Au    1.442498    -2.498480   -25.826592

 Au   -2.884996     0.000000   -25.826592

 Au    0.000000     0.000000   -25.826592

 Au    2.884996     0.000000   -25.826592

 Au   -1.442498     2.498480   -25.826592

 Au    1.442498     2.498480   -25.826592

 Au    4.327494     2.498480   -25.826592

 Au   -2.884996    -1.665653   -23.471003

 Au    0.000000    -1.665653   -23.471003

 Au    2.884996    -1.665653   -23.471003

 Au   -1.442498     0.832827   -23.471003

 Au    1.442498     0.832827   -23.471003

 Au    4.327494     0.832827   -23.471003

 Au    0.000000     3.331306   -23.471003

 Au    2.884996     3.331306   -23.471003

 Au    5.769991     3.331306   -23.471003

 Au   -4.327494    -0.832827   -21.115414

 Au   -1.442498    -0.832827   -21.115414

 Au    1.442498    -0.832827   -21.115414

 Au   -2.884996     1.665653   -21.115414

 Au    0.000000     1.665653   -21.115414

 Au    2.884996     1.665653   -21.115414

 Au   -1.442498     4.164133   -21.115414

 Au    1.442498     4.164133   -21.115414

 Au    4.327494     4.164133   -21.115414

 Au   -4.327494    -2.498480   -18.759824

 Au   -1.442498    -2.498480   -18.759824

 Au    1.442498    -2.498480   -18.759824

 Au   -2.884996     0.000000   -18.759824

 Au    0.000000     0.000000   -18.759824

 Au    2.884996     0.000000   -18.759824

 Au   -1.442498     2.498480   -18.759824

 Au    1.442498     2.498480   -18.759824

 Au    4.327494     2.498480   -18.759824

 Au   -2.884996    -1.665653   -16.404235

 Au    0.000000    -1.665653   -16.404235

 Au    2.884996    -1.665653   -16.404235

 Au   -1.442498     0.832827   -16.404235

 Au    1.442498     0.832827   -16.404235

 Au    4.327494     0.832827   -16.404235

 Au    0.000000     3.331306   -16.404235

 Au    2.884996     3.331306   -16.404235

 Au    5.769991     3.331306   -16.404235

 Au   -4.327494    -0.832827   -14.048646

 Au   -1.442498    -0.832827   -14.048646

 Au    1.442498    -0.832827   -14.048646

 Au   -2.884996     1.665653   -14.048646

 Au    0.000000     1.665653   -14.048646

 Au    2.884996     1.665653   -14.048646

 Au   -1.442498     4.164133   -14.048646

 Au    1.442498     4.164133   -14.048646

 Au    4.327494     4.164133   -14.048646

 Au   -4.327494    -2.498480   -11.693057

 Au   -1.442498    -2.498480   -11.693057

 Au    1.442498    -2.498480   -11.693057

 Au   -2.884996     0.000000   -11.693057

 Au    0.000000     0.000000   -11.693057

 Au    2.884996     0.000000   -11.693057

 Au   -1.442498     2.498480   -11.693057

 Au    1.442498     2.498480   -11.693057

 Au    4.327494     2.498480   -11.693057

 Au   -2.884996    -1.665653    -9.337468

 Au    0.000000    -1.665653    -9.337468

 Au    2.884996    -1.665653    -9.337468

 Au   -1.442498     0.832827    -9.337468

 Au    1.442498     0.832827    -9.337468

 Au    4.327494     0.832827    -9.337468

 Au    0.000000     3.331306    -9.337468

 Au    2.884996     3.331306    -9.337468

 Au    5.769991     3.331306    -9.337468

 Au   -4.327494    -0.832827    -6.981879

 Au   -1.442498    -0.832827    -6.981879

 Au    1.442498    -0.832827    -6.981879

 Au   -2.884996     1.665653    -6.981879

 Au    0.000000     1.665653    -6.981879

 Au    2.884996     1.665653    -6.981879

 Au   -1.442498     4.164133    -6.981879

 Au    1.442498     4.164133    -6.981879

 Au    4.327494     4.164133    -6.981879

 Au   -4.327494    -2.498480    -4.626290

 Au   -1.442498    -2.498480    -4.626290

 Au    1.442498    -2.498480    -4.626290

 Au   -2.884996     0.000000    -4.626290

 Au    0.000000     0.000000    -4.626290

 Au    2.884996     0.000000    -4.626290

 Au   -1.442498     2.498480    -4.626290

 Au    1.442498     2.498480    -4.626290

 Au    4.327494     2.498480    -4.626290

 Au   -2.884996    -1.665653    -2.270701

 Au    0.000000    -1.665653    -2.270701

 Au    2.884996    -1.665653    -2.270701

 Au   -1.442498     0.832827    -2.270701

 Au    1.442498     0.832827    -2.270701

 Au    4.327494     0.832827    -2.270701

 Au    0.000000     3.331306    -2.270701

 Au    2.884996     3.331306    -2.270701

 Au    5.769991     3.331306    -2.270701

 Au   -4.327494    -0.832827     0.084888

 Au   -1.442498    -0.832827     0.084888

 Au    1.442498    -0.832827     0.084888

 Au   -2.884996     1.665653     0.084888

 Au    0.000000     1.665653     0.084888

 Au    2.884996     1.665653     0.084888

 Au   -1.442498     4.164133     0.084888

 Au    1.442498     4.164133     0.084888

 Au    4.327494     4.164133     0.084888

 Au   -4.327494    -2.498480     2.440477

 Au   -1.442498    -2.498480     2.440477

 Au    1.442498    -2.498480     2.440477

 Au   -2.884996     0.000000     2.440477

 Au    0.000000     0.000000     2.440477

 Au    2.884996     0.000000     2.440477

 Au   -1.442498     2.498480     2.440477

 Au    1.442498     2.498480     2.440477

 Au    4.327494     2.498480     2.440477

 Au   -2.884996    -1.665653     4.796066

 Au    0.000000    -1.665653     4.796066

 Au    2.884996    -1.665653     4.796066

 Au   -1.442498     0.832827     4.796066

 Au    1.442498     0.832827     4.796066

 Au    4.327494     0.832827     4.796066

 Au    0.000000     3.331306     4.796066

 Au    2.884996     3.331306     4.796066

 Au    5.769991     3.331306     4.796066

 Au   -4.327494    -0.832827     7.151656

 Au   -1.442498    -0.832827     7.151656

 Au    1.442498    -0.832827     7.151656

 Au   -2.884996     1.665653     7.151656

 Au    0.000000     1.665653     7.151656

 Au    2.884996     1.665653     7.151656

 Au   -1.442498     4.164133     7.151656

 Au    1.442498     4.164133     7.151656

 Au    4.327494     4.164133     7.151656

 Au   -4.327494    -2.498480     9.507245

 Au   -1.442498    -2.498480     9.507245

 Au    1.442498    -2.498480     9.507245

 Au   -2.884996     0.000000     9.507245

 Au    0.000000     0.000000     9.507245

 Au    2.884996     0.000000     9.507245

 Au   -1.442498     2.498480     9.507245

 Au    1.442498     2.498480     9.507245

 Au    4.327494     2.498480     9.507245

 Au   -2.884996    -1.665653    11.862834

 Au    0.000000    -1.665653    11.862834

 Au    2.884996    -1.665653    11.862834

 Au   -1.442498     0.832827    11.862834

 Au    1.442498     0.832827    11.862834

 Au    4.327494     0.832827    11.862834

 Au    0.000000     3.331306    11.862834

 Au    2.884996     3.331306    11.862834

 Au    5.769991     3.331306    11.862834

 Au   -4.327494    -0.832827    14.218423

 Au   -1.442498    -0.832827    14.218423

 Au    1.442498    -0.832827    14.218423

 Au   -2.884996     1.665653    14.218423

 Au    0.000000     1.665653    14.218423

 Au    2.884996     1.665653    14.218423

 Au   -1.442498     4.164133    14.218423

 Au    1.442498     4.164133    14.218423

 Au    4.327494     4.164133    14.218423

 Au   -4.327494    -2.498480    16.574012

 Au   -1.442498    -2.498480    16.574012

 Au    1.442498    -2.498480    16.574012

 Au   -2.884996     0.000000    16.574012

 Au    0.000000     0.000000    16.574012

 Au    2.884996     0.000000    16.574012

 Au   -1.442498     2.498480    16.574012

 Au    1.442498     2.498480    16.574012

 Au    4.327494     2.498480    16.574012

 Au   -2.884996    -1.665653    18.929601

 Au    0.000000    -1.665653    18.929601

 Au    2.884996    -1.665653    18.929601

 Au   -1.442498     0.832827    18.929601

 Au    1.442498     0.832827    18.929601

 Au    4.327494     0.832827    18.929601

 Au    0.000000     3.331306    18.929601

 Au    2.884996     3.331306    18.929601

 Au    5.769991     3.331306    18.929601

 Au   -4.327494    -0.832827    21.285190

 Au   -1.442498    -0.832827    21.285190

 Au    1.442498    -0.832827    21.285190

 Au   -2.884996     1.665653    21.285190

 Au    0.000000     1.665653    21.285190

 Au    2.884996     1.665653    21.285190

 Au   -1.442498     4.164133    21.285190

 Au    1.442498     4.164133    21.285190

 Au    4.327494     4.164133    21.285190

 Au   -4.327494    -2.498480    23.640779

 Au   -1.442498    -2.498480    23.640779

 Au    1.442498    -2.498480    23.640779

 Au   -2.884996     0.000000    23.640779

 Au    0.000000     0.000000    23.640779

 Au    2.884996     0.000000    23.640779

 Au   -1.442498     2.498480    23.640779

 Au    1.442498     2.498480    23.640779

 Au    4.327494     2.498480    23.640779

 Au   -2.884996    -1.665653    25.996368

 Au    0.000000    -1.665653    25.996368

 Au    2.884996    -1.665653    25.996368

 Au   -1.442498     0.832827    25.996368

 Au    1.442498     0.832827    25.996368

 Au    4.327494     0.832827    25.996368

 Au    0.000000     3.331306    25.996368

 Au    2.884996     3.331306    25.996368

 Au    5.769991     3.331306    25.996368

 Au   -4.327494    -0.832827    28.351957

 Au   -1.442498    -0.832827    28.351957

 Au    1.442498    -0.832827    28.351957

 Au   -2.884996     1.665653    28.351957

 Au    0.000000     1.665653    28.351957

 Au    2.884996     1.665653    28.351957

 Au   -1.442498     4.164133    28.351957

 Au    1.442498     4.164133    28.351957

 Au    4.327494     4.164133    28.351957

 Au   -4.327494    -2.498480    30.707547

 Au   -1.442498    -2.498480    30.707547

 Au    1.442498    -2.498480    30.707547

 Au   -2.884996     0.000000    30.707547

 Au    0.000000     0.000000    30.707547

 Au    2.884996     0.000000    30.707547

 Au   -1.442498     2.498480    30.707547

 Au    1.442498     2.498480    30.707547

 Au    4.327494     2.498480    30.707547

 Au   -2.884996    -1.665653    33.063136

 Au    0.000000    -1.665653    33.063136

 Au    2.884996    -1.665653    33.063136

 Au   -1.442498     0.832827    33.063136

 Au    1.442498     0.832827    33.063136

 Au    4.327494     0.832827    33.063136

 Au    0.000000     3.331306    33.063136

 Au    2.884996     3.331306    33.063136

 Au    5.769991     3.331306    33.063136

 Au   -4.327494    -0.832827    35.418725

 Au   -1.442498    -0.832827    35.418725

 Au    1.442498    -0.832827    35.418725

 Au   -2.884996     1.665653    35.418725

 Au    0.000000     1.665653    35.418725

 Au    2.884996     1.665653    35.418725

 Au   -1.442498     4.164133    35.418725

 Au    1.442498     4.164133    35.418725

 Au    4.327494     4.164133    35.418725

 Au   -4.327494    -2.498480    37.774314

 Au   -1.442498    -2.498480    37.774314

 Au    1.442498    -2.498480    37.774314

 Au   -2.884996     0.000000    37.774314

 Au    0.000000     0.000000    37.774314

 Au    2.884996     0.000000    37.774314

 Au   -1.442498     2.498480    37.774314

 Au    1.442498     2.498480    37.774314

 Au    4.327494     2.498480    37.774314

 Au   -2.884996    -1.665653    40.129903

 Au    0.000000    -1.665653    40.129903

 Au    2.884996    -1.665653    40.129903

 Au   -1.442498     0.832827    40.129903

 Au    1.442498     0.832827    40.129903

 Au    4.327494     0.832827    40.129903

 Au    0.000000     3.331306    40.129903

 Au    2.884996     3.331306    40.129903

 Au    5.769991     3.331306    40.129903

 Au   -4.327494    -0.832827    42.485492

 Au   -1.442498    -0.832827    42.485492

 Au    1.442498    -0.832827    42.485492

 Au   -2.884996     1.665653    42.485492

 Au    0.000000     1.665653    42.485492

 Au    2.884996     1.665653    42.485492

 Au   -1.442498     4.164133    42.485492

 Au    1.442498     4.164133    42.485492

 Au    4.327494     4.164133    42.485492

end
dft

direct

iterations 500

grid medium

xc slater vwn_5

convergence energy 1e-5

convergence density 1e-4

convergence damp 40 ncydp 0 dampon 1d99 dampoff 

smear 0.001

end
task dft

And here is some part of the output file:

Quote:username

d=40,ls=0.0,diis     1 -36528.9776389008 -5.44D+05  7.60D-03  4.79D+01   630.6

Grid integrated density:    5129.999045976887

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.11121 T*S= -4.20E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     2 -36025.3446235262  5.04D+02  2.41D-02  1.07D+03   936.6

Grid integrated density:    5129.998927955816

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.14549 T*S= -3.33E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     3 -34838.8048152055  1.19D+03  1.49D-02  2.86D+03  1260.1

Grid integrated density:    5129.998950428555

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.18970 T*S= -2.89E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     4 -35862.6660867320 -1.02D+03  8.62D-03  1.62D+03  1574.4

Grid integrated density:    5129.998989670802

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.14324 T*S= -3.47E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     5 -36321.3994267820 -4.59D+02  1.55D-02  4.46D+02  1881.7

Grid integrated density:    5129.999014894614

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.20413 T*S= -3.17E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     6 -34752.6214630213  1.57D+03  9.03D-03  3.14D+03  2197.7

Grid integrated density:    5129.999044695511

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.22552 T*S= -1.88E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     7 -35911.3856851728 -1.16D+03  5.48D-03  1.27D+03  2506.3

Grid integrated density:    5129.999063536633

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.22149 T*S= -1.57E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     8 -36415.0645242211 -5.04D+02  3.68D-03  3.06D+02  2812.5

Grid integrated density:    5129.999081479272

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.12244 T*S= -2.88E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis     9 -36504.6351701465 -8.96D+01  8.34D-03  5.86D+01  3117.6

Grid integrated density:    5129.999082672519

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.19611 T*S= -2.33E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    10 -35206.5044578780  1.30D+03  5.08D-03  3.62D+03  3423.7

Grid integrated density:    5129.999103602507

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.16426 T*S= -1.37E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    11 -36064.2020498634 -8.58D+02  3.73D-03  1.06D+03  3729.2

Grid integrated density:    5129.999171032725

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.18844 T*S= -1.66E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    12 -36215.5561104827 -1.51D+02  3.02D-03  7.45D+02  4035.4

Grid integrated density:    5129.999187261392

.
.
d=40,ls=0.0,diis 23 -33881.8791971625 -1.61D+03 5.23D-03 5.23D+03 7460.9

Grid integrated density:    5129.999109066480

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.19773 T*S= -3.13E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    24 -34827.8446981158 -9.46D+02  3.72D-03  3.65D+03  7771.5

Grid integrated density:    5129.999109074095

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.05625 T*S= -8.79E-04 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    25 -35514.8280562151 -6.87D+02  1.83D-01  2.38D+03  8081.7

Grid integrated density:    5129.998973905962

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.12656 T*S= -1.50E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    26 -14387.9003421071  2.11D+04  1.05D-01  3.27D+04  8452.8

Grid integrated density:    5129.998964463675

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.12304 T*S= -1.75E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    27 -21826.7125686990 -7.44D+03  4.51D-02  2.37D+04  8808.2

Grid integrated density:    5129.998954034819

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.05701 T*S= -1.96E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    28 -26031.8505349552 -4.21D+03  3.27D-02  2.05D+04  9153.8

Grid integrated density:    5129.998887901136

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -1.08753 T*S= -8.48E-04 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    29 -23793.2598490888  2.24D+03  8.53D-01  2.68D+04  9503.0

Grid integrated density:    5129.999068345802

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.29281 T*S= -1.26E-03 nel(1)= 5130.00 nel(

d=40,ls=0.0,diis    30  40159.5725026713  6.40D+04  6.88D-01  4.04D+04  9930.6