vdw and scf convergence

Jun chen... at gmail.com
Fri Jan 20 08:03:06 CET 2012


I attach my input as follows. You can switch on and off the vdw
potential in order to see the difference in scf convergence.

Jun

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    &MGRID
      CUTOFF 280
#      NGRIDS 5
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-13
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 3.0E-7
      MAX_SCF 50
      &OUTER_SCF
         EPS_SCF 6.0E-7
         MAX_SCF 5
      &END
      &OT
         MINIMIZER diis
         PRECONDITIONER FULL_SINGLE_INVERSE
         ENERGY_GAP 0.1
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
#      &vdW_POTENTIAL
#         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
#         &PAIR_POTENTIAL
#            TYPE DFTD2
#            R_CUTOFF 15.0
#            REFERENCE_FUNCTIONAL PBE
##            VERBOSE_OUTPUT T
##            SCALING 1.0
#         &END PAIR_POTENTIAL
#      &END vdW_POTENTIAL
    &END XC

  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]  14.760   14.760   42.200
      ALPHA_BETA_GAMMA  90.00  90.00  60.00
    &END CELL
    &COORD

  C     0.497   0.560  -0.000
  C     1.727   2.690  -0.000
  C     2.957   4.820   0.000
  C     4.187   6.951   0.000
  C     5.417   9.081   0.000
  C     6.647  11.212   0.000
  C     2.957   0.560  -0.000
  C     4.187   2.690  -0.000
  C     5.417   4.820   0.000
  C     6.647   6.951   0.000
  C     7.877   9.081   0.000
  C     9.107  11.212   0.000
  C     5.417   0.560   0.000
  C     6.647   2.690   0.000
  C     7.877   4.820   0.000
  C     9.107   6.951   0.000
  C    10.337   9.081   0.000
  C    11.567  11.212   0.000
  C     7.877   0.560   0.000
  C     9.107   2.690   0.000
  C    10.337   4.820   0.000
  C    11.567   6.951   0.000
  C    12.797   9.081   0.000
  C    14.027  11.212   0.000
  C    10.337   0.560  -0.000
  C    11.567   2.690   0.000
  C    12.797   4.820   0.000
  C    14.027   6.951   0.000
  C    15.257   9.081   0.000
  C    16.487  11.212   0.000
  C    12.797   0.560   0.000
  C    14.027   2.690   0.000
  C    15.257   4.820   0.000
  C    16.487   6.951   0.000
  C    17.717   9.081   0.000
  C    18.947  11.212   0.000
  C     0.497   0.560   6.800
  C     1.727   2.690   6.800
  C     2.957   4.820   6.800
  C     4.187   6.951   6.800
  C     5.417   9.081   6.800
  C     6.647  11.212   6.800
  C     2.957   0.560   6.800
  C     4.187   2.690   6.800
  C     5.417   4.820   6.800
  C     6.647   6.951   6.800
  C     7.877   9.081   6.800
  C     9.107  11.212   6.800
  C     5.417   0.560   6.800
  C     6.647   2.690   6.800
  C     7.877   4.820   6.800
  C     9.107   6.951   6.800
  C    10.337   9.081   6.800
  C    11.567  11.212   6.800
  C     7.877   0.560   6.800
  C     9.107   2.690   6.800
  C    10.337   4.820   6.800
  C    11.567   6.951   6.800
  C    12.797   9.081   6.800
  C    14.027  11.212   6.800
  C    10.337   0.560   6.800
  C    11.567   2.690   6.800
  C    12.797   4.820   6.800
  C    14.027   6.951   6.800
  C    15.257   9.081   6.800
  C    16.487  11.212   6.800
  C    12.797   0.560   6.800
  C    14.027   2.690   6.800
  C    15.257   4.820   6.800
  C    16.487   6.951   6.800
  C    17.717   9.081   6.800
  C    18.947  11.212   6.800
  C     0.497   0.560   3.400
  C     1.727   2.690   3.400
  C     2.957   4.820   3.400
  C     4.187   6.951   3.400
  C     5.417   9.081   3.400
  C     6.647  11.212   3.400
  C     2.957   0.560   3.400
  C     4.187   2.690   3.400
  C     5.417   4.820   3.400
  C     6.647   6.951   3.400
  C     7.877   9.081   3.400
  C     9.107  11.212   3.400
  C     5.417   0.560   3.400
  C     6.647   2.690   3.400
  C     7.877   4.820   3.400
  C     9.107   6.951   3.400
  C    10.337   9.081   3.400
  C    11.567  11.212   3.400
  C     7.877   0.560   3.400
  C     9.107   2.690   3.400
  C    10.337   4.820   3.400
  C    11.567   6.951   3.400
  C    12.797   9.081   3.400
  C    14.027  11.212   3.400
  C    10.337   0.560   3.400
  C    11.567   2.690   3.400
  C    12.797   4.820   3.400
  C    14.027   6.951   3.400
  C    15.257   9.081   3.400
  C    16.487  11.212   3.400
  C    12.797   0.560   3.400
  C    14.027   2.690   3.400
  C    15.257   4.820   3.400
  C    16.487   6.951   3.400
  C    17.717   9.081   3.400
  C    18.947  11.212   3.400
  C     0.497   0.560  10.200
  C     1.727   2.690  10.200
  C     2.957   4.820  10.200
  C     4.187   6.951  10.200
  C     5.417   9.081  10.200
  C     6.647  11.212  10.200
  C     2.957   0.560  10.200
  C     4.187   2.690  10.200
  C     5.417   4.820  10.200
  C     6.647   6.951  10.200
  C     7.877   9.081  10.200
  C     9.107  11.212  10.200
  C     5.417   0.560  10.200
  C     6.647   2.690  10.200
  C     7.877   4.820  10.200
  C     9.107   6.951  10.200
  C    10.337   9.081  10.200
  C    11.567  11.212  10.200
  C     7.877   0.560  10.200
  C     9.107   2.690  10.200
  C    10.337   4.820  10.200
  C    11.567   6.951  10.200
  C    12.797   9.081  10.200
  C    14.027  11.212  10.200
  C    10.337   0.560  10.200
  C    11.567   2.690  10.200
  C    12.797   4.820  10.200
  C    14.027   6.951  10.200
  C    15.257   9.081  10.200
  C    16.487  11.212  10.200
  C    12.797   0.560  10.200
  C    14.027   2.690  10.200
  C    15.257   4.820  10.200
  C    16.487   6.951  10.200
  C    17.717   9.081  10.200
  C    18.947  11.212  10.200
  C     2.957   1.980  -0.000
  C     4.187   4.110   0.000
  C     5.417   6.241   0.000
  C     6.647   8.371   0.000
  C     7.877  10.502   0.000
  C     9.107  12.632  -0.000
  C     5.417   1.980   0.000
  C     6.647   4.110   0.000
  C     7.877   6.241   0.000
  C     9.107   8.371   0.000
  C    10.337  10.502   0.000
  C    11.567  12.632  -0.000
  C     7.877   1.980   0.000
  C     9.107   4.110   0.000
  C    10.337   6.241   0.000
  C    11.567   8.371   0.000
  C    12.797  10.502   0.000
  C    14.027  12.632   0.000
  C    10.337   1.980  -0.000
  C    11.567   4.110   0.000
  C    12.797   6.241   0.000
  C    14.027   8.371   0.000
  C    15.257  10.502   0.000
  C    16.487  12.632   0.000
  C    12.797   1.980   0.000
  C    14.027   4.110   0.000
  C    15.257   6.241   0.000
  C    16.487   8.371   0.000
  C    17.717  10.502   0.000
  C    18.947  12.632   0.000
  C    15.257   1.980   0.000
  C    16.487   4.110   0.000
  C    17.717   6.241   0.000
  C    18.947   8.371   0.000
  C    20.177  10.502   0.000
  C    21.407  12.632   0.000
  C     2.957   1.980   6.800
  C     4.187   4.110   6.800
  C     5.417   6.241   6.800
  C     6.647   8.371   6.800
  C     7.877  10.502   6.800
  C     9.107  12.632   6.800
  C     5.417   1.980   6.800
  C     6.647   4.110   6.800
  C     7.877   6.241   6.800
  C     9.107   8.371   6.800
  C    10.337  10.502   6.800
  C    11.567  12.632   6.800
  C     7.877   1.980   6.800
  C     9.107   4.110   6.800
  C    10.337   6.241   6.800
  C    11.567   8.371   6.800
  C    12.797  10.502   6.800
  C    14.027  12.632   6.800
  C    10.337   1.980   6.800
  C    11.567   4.110   6.800
  C    12.797   6.241   6.800
  C    14.027   8.371   6.800
  C    15.257  10.502   6.800
  C    16.487  12.632   6.800
  C    12.797   1.980   6.800
  C    14.027   4.110   6.800
  C    15.257   6.241   6.800
  C    16.487   8.371   6.800
  C    17.717  10.502   6.800
  C    18.947  12.632   6.800
  C    15.257   1.980   6.800
  C    16.487   4.110   6.800
  C    17.717   6.241   6.800
  C    18.947   8.371   6.800
  C    20.177  10.502   6.800
  C    21.407  12.632   6.800
  C     1.727   1.270   3.400
  C     2.957   3.400   3.400
  C     4.187   5.531   3.400
  C     5.417   7.661   3.400
  C     6.647   9.791   3.400
  C     7.877  11.922   3.400
  C     4.187   1.270   3.400
  C     5.417   3.400   3.400
  C     6.647   5.531   3.400
  C     7.877   7.661   3.400
  C     9.107   9.791   3.400
  C    10.337  11.922   3.400
  C     6.647   1.270   3.400
  C     7.877   3.400   3.400
  C     9.107   5.531   3.400
  C    10.337   7.661   3.400
  C    11.567   9.791   3.400
  C    12.797  11.922   3.400
  C     9.107   1.270   3.400
  C    10.337   3.400   3.400
  C    11.567   5.531   3.400
  C    12.797   7.661   3.400
  C    14.027   9.791   3.400
  C    15.257  11.922   3.400
  C    11.567   1.270   3.400
  C    12.797   3.400   3.400
  C    14.027   5.531   3.400
  C    15.257   7.661   3.400
  C    16.487   9.791   3.400
  C    17.717  11.922   3.400
  C    14.027   1.270   3.400
  C    15.257   3.400   3.400
  C    16.487   5.531   3.400
  C    17.717   7.661   3.400
  C    18.947   9.791   3.400
  C    20.177  11.922   3.400
  C     1.727   1.270  10.200
  C     2.957   3.400  10.200
  C     4.187   5.531  10.200
  C     5.417   7.661  10.200
  C     6.647   9.791  10.200
  C     7.877  11.922  10.200
  C     4.187   1.270  10.200
  C     5.417   3.400  10.200
  C     6.647   5.531  10.200
  C     7.877   7.661  10.200
  C     9.107   9.791  10.200
  C    10.337  11.922  10.200
  C     6.647   1.270  10.200
  C     7.877   3.400  10.200
  C     9.107   5.531  10.200
  C    10.337   7.661  10.200
  C    11.567   9.791  10.200
  C    12.797  11.922  10.200
  C     9.107   1.270  10.200
  C    10.337   3.400  10.200
  C    11.567   5.531  10.200
  C    12.797   7.661  10.200
  C    14.027   9.791  10.200
  C    15.257  11.922  10.200
  C    11.567   1.270  10.200
  C    12.797   3.400  10.200
  C    14.027   5.531  10.200
  C    15.257   7.661  10.200
  C    16.487   9.791  10.200
  C    17.717  11.922  10.200
  C    14.027   1.270  10.200
  C    15.257   3.400  10.200
  C    16.487   5.531  10.200
  C    17.717   7.661  10.200
  C    18.947   9.791  10.200
  C    20.177  11.922  10.200
  C    10.712   0.272  37.889
  C    10.760   1.264  38.935
  N    10.495  -0.497  36.971
  H    10.888   2.266  38.508
  H     9.812   1.320  39.457
  H    11.632   1.125  39.560
  C     8.290   7.740  21.009
  C     7.477   9.027  20.775
  N     9.104   6.829  20.952
  H     6.586   9.083  21.408
  H     8.100   9.948  20.924
  H     7.134   9.046  19.725
  C    12.581  11.728  25.942
  C    12.533  11.218  27.325
  N    12.560  12.322  24.872
  H    11.520  11.361  27.718
  H    12.853  10.168  27.407
  H    13.139  11.824  28.020
  C     6.755   4.711  18.065
  C     6.101   4.713  19.427
  N     7.282   5.027  17.006
  H     6.820   4.258  20.111
  H     5.887   5.751  19.686
  H     5.180   4.090  19.509
  C     4.682   2.205  29.031
  C     3.778   1.326  29.781
  N     5.286   3.021  28.348
  H     2.773   1.626  29.541
  H     3.869   0.301  29.473
  H     3.955   1.327  30.861
  C     4.585   7.789  18.336
  C     4.439   7.533  16.938
  N     4.732   8.036  19.543
  H     4.219   6.445  16.715
  H     3.630   8.131  16.466
  H     5.416   7.772  16.405
  C    14.752   1.245  31.773
  C    14.281   1.757  30.479
  N    15.247   0.817  32.787
  H    15.031   2.347  30.002
  H    13.997   0.904  29.843
  H    13.391   2.339  30.688
  C     2.650   0.597  22.247
  C     3.879   1.441  22.574
  N     1.590   0.018  22.186
  H     4.142   2.066  21.668
  H     3.525   2.161  23.327
  H     4.722   0.856  22.967
  C     8.171  11.760  27.254
  C     8.174  12.119  25.847
  N     7.913  11.852  28.476
  H     9.080  12.682  25.553
  H     7.985  11.315  25.123
  H     7.332  12.811  25.723
  C     5.317   3.761  24.494
  C     6.655   3.252  24.267
  N     4.146   4.066  24.648
  H     7.408   4.009  24.503
  H     6.824   2.370  24.898
  H     6.843   2.981  23.205
  C    11.216   4.815  32.785
  C    11.624   5.703  33.846
  N    10.754   4.196  31.852
  H    10.765   6.149  34.381
  H    12.225   5.221  34.644
  H    12.235   6.506  33.402
  C     7.378   5.959  28.682
  C     6.009   6.348  28.219
  N     8.486   5.651  29.141
  H     6.039   7.360  27.785
  H     5.609   5.676  27.446
  H     5.240   6.328  29.009
  C     9.277   3.660  36.133
  C     8.912   3.009  34.879
  N     9.630   4.390  37.065
  H     9.774   2.523  34.398
  H     8.083   2.300  34.972
  H     8.570   3.694  34.134
  C    11.946   4.947  27.530
  C    12.048   5.422  28.939
  N    11.961   4.615  26.367
  H    12.838   4.875  29.426
  H    12.298   6.502  28.985
  H    11.118   5.249  29.503
  C     2.016   4.640  27.860
  C     1.663   3.273  27.307
  N     2.419   5.802  28.076
  H     1.653   2.493  28.080
  H     0.670   3.273  26.920
  H     2.361   3.003  26.469
  C    12.407   9.662  35.732
  C    13.155  10.290  36.826
  N    11.852   9.148  34.759
  H    12.496  10.916  37.453
  H    13.914  10.932  36.428
  C     8.205   7.979  37.393
  C     9.628   7.604  37.651
  N     7.004   8.196  37.275
  H     9.630   6.886  38.473
  H    10.109   7.052  36.807
  H    10.262   8.419  37.912
  H    13.603   9.552  37.532
  C     3.295   2.823  33.080
  C     3.400   1.853  34.168
  N     3.273   3.651  32.186
  H     2.411   1.469  34.458
  H     4.076   1.048  33.891
  H     3.866   2.366  35.016
  C     8.476   8.747  25.069
  C     9.376   8.806  23.924
  N     7.746   8.663  26.043
  H     8.929   9.432  23.139
  H    10.362   9.237  24.146
  H     9.470   7.823  23.512
  C    11.292   4.445  21.987
  C    11.107   5.471  23.069
  N    11.465   3.581  21.114
  H    10.174   5.979  22.892
  H    11.075   5.063  24.099
  H    11.944   6.227  23.008
  C     8.205   1.637  28.539
  C     9.325   2.550  28.369
  N     7.420   0.732  28.817
  H    10.209   2.029  28.043
  H     9.151   3.368  27.672
  H     9.534   3.021  29.331
  C    15.552   5.467  36.205
  C    14.167   5.978  36.381
  N    16.642   4.966  35.936
  H    13.844   6.665  35.569
  H    13.488   5.135  36.461
  H    14.010   6.577  37.299
  C     3.313   0.854  39.088
  C     3.742   1.286  37.756
  N     2.893   0.692  40.241
  H     4.607   1.972  37.830
  H     3.994   0.411  37.129
  H     2.874   1.825  37.351
  C     5.318   4.904  36.675
  C     4.776   5.532  37.856
  N     5.767   4.389  35.688
  H     4.083   4.887  38.419
  H     5.512   5.985  38.529
  H     4.209   6.389  37.507
  C     9.053  10.673  35.922
  C     8.757  10.350  34.532
  N     9.309  10.875  37.097
  H     8.285  11.199  34.059
  H     9.679  10.171  33.962
  H     8.093   9.467  34.438
  C     9.938   8.884  29.390
  C     8.760   8.802  30.347
  N    10.900   8.794  28.600
  H     7.978   9.529  30.182
  H     8.313   7.819  30.397
  H     9.185   8.914  31.354
  C    20.163  13.679  27.312
  C    19.323  12.468  27.535
  N    20.915  14.572  26.953
  H    18.294  12.617  27.240
  H    19.766  11.624  27.007
  H    19.325  12.168  28.589
  C    14.900   6.927  31.801
  C    15.250   5.454  31.530
  N    14.632   8.042  32.240
  H    16.121   5.389  30.866
  H    15.508   5.033  32.489
  H    14.367   4.936  31.122
  C    14.420  12.352  33.692
  C    15.530  11.339  33.782
  N    13.458  13.104  33.691
  H    15.160  10.408  34.242
  H    15.909  11.054  32.788
  H    16.297  11.722  34.469
  C    19.268   9.620  35.198
  C    18.034   8.926  34.786
  N    20.299  10.115  35.549
  H    17.612   8.404  35.644
  H    17.231   9.637  34.466
  H    18.200   8.178  33.969
  C    11.416  11.017  31.369
  C    12.334   9.958  31.678
  N    10.658  11.992  31.288
  H    12.588   9.393  30.769
  H    13.232  10.369  32.088
  H    11.914   9.235  32.401
  C    18.873  12.676  32.733
  C    19.458  13.242  33.962
  N    18.411  12.058  31.771
  H    20.574  13.332  33.941
  H    19.021  14.247  34.106
  H    19.136  12.627  34.835
  C     3.690   6.818  24.407
  C     5.014   7.301  24.902
  N     2.689   6.406  23.859
  H     5.635   6.429  25.150
  H     5.542   7.937  24.178
  H     4.955   7.827  25.876
  C     7.130   6.638  32.474
  C     6.340   5.521  32.039
  N     7.851   7.467  33.017
  H     5.760   5.191  32.885
  H     5.655   5.748  31.204
  H     6.933   4.685  31.709
  C     8.285   9.159  16.859
  C     8.812   7.938  16.196
  N     7.646  10.041  17.458
  H     9.817   8.090  15.812
  H     8.116   7.608  15.386
  C    10.289   4.558  15.525
  C    10.757   3.839  16.738
  N    10.109   5.130  14.443
  H     9.953   3.572  17.424
  H    11.220   2.885  16.477
  H    11.555   4.349  17.262
  C     7.140   2.774  13.281
  C     6.821   4.017  14.057
  N     7.341   1.732  12.713
  H     6.238   3.659  14.930
  H     7.699   4.511  14.489
  H     6.317   4.713  13.428
  C     6.152  11.613  14.335
  C     7.402  11.179  13.749
  N     5.173  11.976  14.948
  H     8.159  11.977  13.842
  H     7.805  10.307  14.228
  H     7.320  11.003  12.683
  C    14.120   6.914  14.676
  C    12.923   7.745  14.370
  N    15.280   6.573  14.936
  H    13.232   8.789  14.082
  H    12.441   7.337  13.517
  H    12.222   7.958  15.208
  C    12.459   9.981  21.328
  C    13.287   9.885  20.106
  N    11.688  10.193  22.288
  H    13.890  10.779  19.931
  H    13.965   9.023  20.151
  H    12.618   9.845  19.275
  C    16.487  10.157  16.998
  C    17.085  11.446  17.407
  N    15.833   9.150  16.810
  H    18.084  11.575  16.970
  H    16.463  12.260  17.026
  H    17.194  11.439  18.511
  C    15.045   9.167  24.833
  C    14.299   7.984  24.285
  N    15.736  10.034  25.296
  H    14.024   8.276  23.247
  H    15.001   7.139  24.291
  H    13.414   7.787  24.918
  H     8.912   7.079  16.862
  C    12.249   6.531  18.064
  C    13.568   5.968  18.098
  N    11.221   7.137  18.133
  H    13.687   5.357  19.011
  H    13.749   5.382  17.188
  H    14.328   6.803  18.078
  C     7.413   1.208  18.550
  C     8.589   1.511  19.374
  N     6.534   0.949  17.735
  H     9.472   1.076  18.871
  H     8.790   2.605  19.367
  H     8.469   1.206  20.412
  C    12.171  -0.091  23.597
  C    12.174   1.335  23.097
  N    12.321  -1.182  24.134
  H    12.943   1.906  23.575
  H    12.319   1.466  22.020
  H    11.193   1.763  23.310
  C    14.393   1.815  36.502
  C    14.253   0.665  37.424
  N    14.349   2.763  35.716
  H    15.247   0.261  37.680
  H    13.844   1.011  38.414
  H    13.634  -0.127  37.003
  C     2.737   1.840  18.943
  C     2.343   0.544  18.358
  N     2.985   2.962  19.363
  H     3.066  -0.201  18.603
  H     1.350   0.152  18.660
  H     2.383   0.661  17.265
  C    15.260   6.179  21.193
  C    15.625   4.846  21.677
  N    14.942   7.338  21.036
  H    15.874   4.152  20.871
  H    16.453   4.962  22.375
  H    14.783   4.378  22.203
  C    17.454   9.103  12.767
  C    18.740   9.307  13.492
  N    16.396   8.719  12.287
  H    19.107   8.377  13.934
  H    19.506   9.691  12.811
  H    18.685  10.034  14.308
  C    12.629  11.260  15.459
  C    13.758  11.854  14.689
  N    11.769  10.581  15.999
  H    13.411  12.335  13.790
  H    14.299  12.578  15.321
  H    14.541  11.124  14.446
  C    13.703   2.947  14.639
  C    13.803   2.218  15.948
  N    13.533   3.540  13.586
  H    14.004   1.138  15.818
  H    14.641   2.620  16.528
  H    12.853   2.387  16.470
  C    17.323  10.269  21.684
  C    17.528   9.205  22.604
  N    17.196  11.126  20.821
  H    16.642   8.884  23.119
  H    17.804   8.331  22.011
  H    18.338   9.447  23.303
  C    15.622  12.778  23.572
  C    16.051  12.983  24.989
  N    15.214  12.976  22.438
  H    15.245  12.716  25.692
  H    16.963  12.395  25.228
  H    16.255  14.060  25.144
  C    17.663   8.493  30.466
  C    16.699   9.264  29.631
  N    18.531   7.933  31.111
  H    16.572   8.708  28.678
  H    15.700   9.388  30.084
  H    17.088  10.277  29.492
  C    20.596  12.665  18.982
  C    21.049  12.503  20.388
  N    20.390  12.919  17.800
  H    21.276  13.482  20.810
  H    20.364  11.885  21.002
  H    21.992  11.919  20.399
  C     2.175   4.727  16.215
  C     3.021   4.438  15.010
  N     1.590   5.020  17.230
  H     2.630   5.024  14.163
  H     4.057   4.616  15.284
  H     2.930   3.364  14.754
    &END COORD
    &KIND B
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND F
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT test
  RUN_TYPE MD
  PRINT_LEVEL medium
  WALLTIME 43000
&END GLOBAL

&MOTION
  &GEO_OPT
    TYPE minimization
    OPTIMIZER BFGS
    MAX_ITER 200
  &END GEO_OPT

  &CONSTRAINT
    &FIXED_ATOMS
      LIST  1..288
    &END FIXED_ATOMS
  &END CONSTRAINT

  &MD
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000.
        MTS 2
      &END NOSE
    &END THERMOSTAT
    ENSEMBLE NVE
    STEPS 2000000
    TIMESTEP 0.5
    TEMPERATURE 300.0
    TEMP_TOL 50
  &END MD

  &PRINT
   &TRAJECTORY
     &EACH
       MD 1
     &END EACH
   &END TRAJECTORY
   &VELOCITIES
     &EACH
       MD 1
     &END EACH
   &END VELOCITIES
   &FORCES OFF
   &END FORCES
   &RESTART_HISTORY
     &EACH
       MD 1000
     &END EACH
   &END RESTART_HISTORY
   &RESTART
     BACKUP_COPIES 3
     &EACH
       MD 1
     &END EACH
   &END RESTART
#   &STRESS
#   &END STRESS
  &END PRINT

&END MOTION





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