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/usr/share/gdis/models/dummy.got is in gdis-data 0.90-5build1.

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********************************************************************************
*                       GENERAL UTILITY LATTICE PROGRAM                        *
*                        Julian Gale, Imperial College                         *
*                                  Version 1.4                                 *
********************************************************************************
*  single       - perform a single point run                                   *
*  conv         - constant volume calculation                                  *
*  molecule     - molecule option activated, Coulomb subtract within molecule  *
********************************************************************************

  Job Started  at 10:52.48 23rd April      2002                               

  Number of CPUs =     1


  Total number of configurations input =   1

********************************************************************************
*  Input for Configuration =   1 : calcite_-10-4_0.0000                        *
********************************************************************************

  Formula = O144C48Ca48                                                 

  Number of irreducible atoms/shells =    384


  Total number atoms/shells =    384

  Dimensionality = 2               :  Surface



  Surface Cartesian vectors (Angstroms) :

        4.980183    0.000000    0.000000
        4.980183  -24.270662    0.000000

  Surface cell parameters (Angstroms/Degrees):

  a =   4.9802    alpha =  78.4042
  b =  24.7763

  Initial surface area   =    120.872338 Angs**2

  Initial surface dipole =      0.000001 e.Angs

  Temperature of configuration = 0.0000     K 

  Mixed fractional/Cartesian coordinates of surface :

--------------------------------------------------------------------------------
   No.  Atomic       x           y          z         Charge      Occupancy
        Label      (Frac)      (Frac)     (Angs)        (e)         (Frac)  
--------------------------------------------------------------------------------
  Region 1 : 
--------------------------------------------------------------------------------
     1  O     c    0.862607    0.011066     -2.2672    1.018487    1.000000    
     2  C     c    0.957020    0.042980     -3.0337    1.343539    1.000000    
     3  O     c    0.798780    0.074893     -3.8001    1.018487    1.000000    
     4  O     c    0.209674    0.042980     -3.0337    1.018487    1.000000    
     5  C     c    0.790353    0.209646     -3.0337    1.343539    1.000000    
     6  O     c    0.884767    0.241560     -3.8001    1.018487    1.000000    
     7  O     c    0.948594    0.177733     -2.2672    1.018487    1.000000    
     8  O     c    0.537699    0.209646     -3.0337    1.018487    1.000000    
     9  Ca    c    0.914040    0.085960     -6.0673    2.000000    1.000000    
    10  Ca    c    0.207020    0.292980     -3.0337    2.000000    1.000000    
    11  Ca    c    0.373687    0.126313     -3.0337    2.000000    1.000000    
    12  C     c    0.497374    0.002626     -6.0673    1.343539    1.000000    
    13  O     c    0.591787    0.034540     -6.8338    1.018487    1.000000    
    14  O     c    0.244720    0.002626     -6.0673    1.018487    1.000000    
    15  O     c    0.655614    0.970713     -5.3009    1.018487    1.000000    
    16  O     c    0.236294    0.137379     -5.3009    1.018487    1.000000    
    17  C     c    0.330707    0.169293     -6.0673    1.343539    1.000000    
    18  O     c    0.172466    0.201207     -6.8338    1.018487    1.000000    
    19  O     c    0.583361    0.169293     -6.0673    1.018487    1.000000    
    20  Ca    c    0.454394    0.045606     -9.1010    2.000000    1.000000    
    21  Ca    c    0.040354    0.459646     -3.0337    2.000000    1.000000    
    22  Ca    c    0.580707    0.419293     -6.0673    2.000000    1.000000    
    23  C     c    0.623687    0.376313     -3.0337    1.343539    1.000000    
    24  O     c    0.529273    0.344400     -2.2672    1.018487    1.000000    
    25  O     c    0.876341    0.376313     -3.0337    1.018487    1.000000    
    26  O     c    0.465446    0.408227     -3.8001    1.018487    1.000000    
    27  C     c    0.164040    0.335960     -6.0673    1.343539    1.000000    
    28  O     c    0.258454    0.367873     -6.8338    1.018487    1.000000    
    29  O     c    0.322281    0.304046     -5.3009    1.018487    1.000000    
    30  O     c    0.911386    0.335960     -6.0673    1.018487    1.000000    
    31  O     c    0.204366    0.542980     -3.0337    1.018487    1.000000    
    32  C     c    0.457020    0.542980     -3.0337    1.343539    1.000000    
    33  O     c    0.615261    0.511066     -2.2672    1.018487    1.000000    
    34  O     c    0.551434    0.574893     -3.8001    1.018487    1.000000    
    35  Ca    c    0.747374    0.252626     -6.0673    2.000000    1.000000    
    36  C     c    0.871061    0.128940     -9.1010    1.343539    1.000000    
    37  O     c    0.965474    0.160853     -9.8675    1.018487    1.000000    
    38  O     c    0.618407    0.128940     -9.1010    1.018487    1.000000    
    39  O     c    0.029301    0.097026     -8.3345    1.018487    1.000000    
    40  Ca    c    0.287727    0.212273     -9.1010    2.000000    1.000000    
    41  C     c    0.411414    0.088586    -12.1347    1.343539    1.000000    
    42  O     c    0.317001    0.056673    -11.3682    1.018487    1.000000    
    43  O     c    0.253174    0.120500    -12.9011    1.018487    1.000000    
    44  O     c    0.664068    0.088586    -12.1347    1.018487    1.000000    
    45  O     c    0.609981    0.263693     -8.3345    1.018487    1.000000    
    46  C     c    0.704394    0.295606     -9.1010    1.343539    1.000000    
    47  O     c    0.546153    0.327520     -9.8675    1.018487    1.000000    
    48  O     c    0.957048    0.295606     -9.1010    1.018487    1.000000    
    49  Ca    c    0.828081    0.171919    -12.1347    2.000000    1.000000    
    50  Ca    c    0.994747    0.005253    -12.1347    2.000000    1.000000    
    51  Ca    c    0.414040    0.585960     -6.0673    2.000000    1.000000    
    52  Ca    c    0.954394    0.545606     -9.1010    2.000000    1.000000    
    53  C     c    0.997374    0.502626     -6.0673    1.343539    1.000000    
    54  O     c    0.902960    0.470713     -5.3009    1.018487    1.000000    
    55  O     c    0.250028    0.502626     -6.0673    1.018487    1.000000    
    56  O     c    0.839133    0.534540     -6.8338    1.018487    1.000000    
    57  C     c    0.290353    0.709647     -3.0337    1.343539    1.000000    
    58  O     c    0.195940    0.677733     -2.2672    1.018487    1.000000    
    59  O     c    0.132113    0.741560     -3.8001    1.018487    1.000000    
    60  O     c    0.543007    0.709647     -3.0337    1.018487    1.000000    
    61  C     c    0.537727    0.462273     -9.1010    1.343539    1.000000    
    62  O     c    0.632141    0.494186     -9.8675    1.018487    1.000000    
    63  O     c    0.695968    0.430359     -8.3345    1.018487    1.000000    
    64  O     c    0.285073    0.462273     -9.1010    1.018487    1.000000    
    65  O     c    0.578053    0.669293     -6.0673    1.018487    1.000000    
    66  C     c    0.830707    0.669293     -6.0673    1.343539    1.000000    
    67  O     c    0.988948    0.637379     -5.3009    1.018487    1.000000    
    68  O     c    0.925121    0.701207     -6.8338    1.018487    1.000000    
    69  Ca    c    0.707020    0.792980     -3.0337    2.000000    1.000000    
    70  Ca    c    0.873687    0.626313     -3.0337    2.000000    1.000000    
    71  Ca    c    0.661414    0.338586    -12.1347    2.000000    1.000000    
    72  Ca    c    0.121061    0.378939     -9.1010    2.000000    1.000000    
    73  C     c    0.244748    0.255253    -12.1347    1.343539    1.000000    
    74  O     c    0.339161    0.287166    -12.9011    1.018487    1.000000    
    75  O     c    0.992094    0.255253    -12.1347    1.018487    1.000000    
    76  O     c    0.402988    0.223339    -11.3682    1.018487    1.000000    
    77  O     c    0.983667    0.390006    -11.3682    1.018487    1.000000    
    78  C     c    0.078081    0.421919    -12.1347    1.343539    1.000000    
    79  O     c    0.919840    0.453833    -12.9011    1.018487    1.000000    
    80  O     c    0.330735    0.421919    -12.1347    1.018487    1.000000    
    81  Ca    c    0.787727    0.712273     -9.1010    2.000000    1.000000    
    82  Ca    c    0.540354    0.959647     -3.0337    2.000000    1.000000    
    83  C     c    0.664041    0.835960     -6.0673    1.343539    1.000000    
    84  O     c    0.569627    0.804046     -5.3009    1.018487    1.000000    
    85  O     c    0.505800    0.867873     -6.8338    1.018487    1.000000    
    86  O     c    0.916694    0.835960     -6.0673    1.018487    1.000000    
    87  C     c    0.911414    0.588586    -12.1347    1.343539    1.000000    
    88  O     c    0.005828    0.620499    -12.9011    1.018487    1.000000    
    89  O     c    0.069655    0.556672    -11.3682    1.018487    1.000000    
    90  O     c    0.658760    0.588586    -12.1347    1.018487    1.000000    
    91  C     c    0.123687    0.876313     -3.0337    1.343539    1.000000    
    92  O     c    0.218100    0.908227     -3.8001    1.018487    1.000000    
    93  O     c    0.871033    0.876313     -3.0337    1.018487    1.000000    
    94  O     c    0.281927    0.844400     -2.2672    1.018487    1.000000    
    95  Ca    c    0.328081    0.671919    -12.1347    2.000000    1.000000    
    96  C     c    0.371061    0.628940     -9.1010    1.343539    1.000000    
    97  O     c    0.276647    0.597026     -8.3345    1.018487    1.000000    
    98  O     c    0.623715    0.628940     -9.1010    1.018487    1.000000    
    99  O     c    0.212820    0.660853     -9.8675    1.018487    1.000000    
   100  O     c    0.951740    0.795606     -9.1010    1.018487    1.000000    
   101  C     c    0.204394    0.795606     -9.1010    1.343539    1.000000    
   102  O     c    0.362634    0.763693     -8.3345    1.018487    1.000000    
   103  O     c    0.298807    0.827520     -9.8675    1.018487    1.000000    
   104  Ca    c    0.080707    0.919293     -6.0673    2.000000    1.000000    
   105  Ca    c    0.247374    0.752626     -6.0673    2.000000    1.000000    
   106  Ca    c    0.494748    0.505253    -12.1347    2.000000    1.000000    
   107  Ca    c    0.161414    0.838586    -12.1347    2.000000    1.000000    
   108  C     c    0.744748    0.755253    -12.1347    1.343539    1.000000    
   109  O     c    0.650334    0.723339    -11.3682    1.018487    1.000000    
   110  O     c    0.997402    0.755253    -12.1347    1.018487    1.000000    
   111  O     c    0.586507    0.787166    -12.9011    1.018487    1.000000    
   112  C     c    0.037727    0.962273     -9.1010    1.343539    1.000000    
   113  O     c    0.943314    0.930359     -8.3345    1.018487    1.000000    
   114  O     c    0.879487    0.994186     -9.8675    1.018487    1.000000    
   115  O     c    0.290381    0.962273     -9.1010    1.018487    1.000000    
   116  O     c    0.325427    0.921919    -12.1347    1.018487    1.000000    
   117  C     c    0.578081    0.921919    -12.1347    1.343539    1.000000    
   118  O     c    0.736322    0.890006    -11.3682    1.018487    1.000000    
   119  O     c    0.672494    0.953833    -12.9011    1.018487    1.000000    
   120  Ca    c    0.621061    0.878940     -9.1010    2.000000    1.000000    
   241  O     s    0.862389    0.010993     -2.2654   -2.133000    1.000000    
   242  O     s    0.798414    0.074967     -3.8019   -2.133000    1.000000    
   243  O     s    0.210258    0.042980     -3.0337   -2.133000    1.000000    
   244  O     s    0.884985    0.241634     -3.8019   -2.133000    1.000000    
   245  O     s    0.948959    0.177659     -2.2654   -2.133000    1.000000    
   246  O     s    0.537116    0.209646     -3.0337   -2.133000    1.000000    
   247  O     s    0.592005    0.034614     -6.8356   -2.133000    1.000000    
   248  O     s    0.244136    0.002626     -6.0673   -2.133000    1.000000    
   249  O     s    0.655980    0.970639     -5.2991   -2.133000    1.000000    
   250  O     s    0.236076    0.137306     -5.2991   -2.133000    1.000000    
   251  O     s    0.172101    0.201280     -6.8356   -2.133000    1.000000    
   252  O     s    0.583945    0.169293     -6.0673   -2.133000    1.000000    
   253  O     s    0.529055    0.344326     -2.2654   -2.133000    1.000000    
   254  O     s    0.876924    0.376313     -3.0337   -2.133000    1.000000    
   255  O     s    0.465081    0.408300     -3.8019   -2.133000    1.000000    
   256  O     s    0.258672    0.367947     -6.8356   -2.133000    1.000000    
   257  O     s    0.322646    0.303972     -5.2991   -2.133000    1.000000    
   258  O     s    0.910803    0.335960     -6.0673   -2.133000    1.000000    
   259  O     s    0.203783    0.542980     -3.0337   -2.133000    1.000000    
   260  O     s    0.615626    0.510993     -2.2654   -2.133000    1.000000    
   261  O     s    0.551652    0.574967     -3.8019   -2.133000    1.000000    
   262  O     s    0.965692    0.160927     -9.8692   -2.133000    1.000000    
   263  O     s    0.617823    0.128940     -9.1010   -2.133000    1.000000    
   264  O     s    0.029667    0.096952     -8.3328   -2.133000    1.000000    
   265  O     s    0.316783    0.056599    -11.3664   -2.133000    1.000000    
   266  O     s    0.252808    0.120573    -12.9029   -2.133000    1.000000    
   267  O     s    0.664652    0.088586    -12.1347   -2.133000    1.000000    
   268  O     s    0.609762    0.263619     -8.3328   -2.133000    1.000000    
   269  O     s    0.545788    0.327593     -9.8692   -2.133000    1.000000    
   270  O     s    0.957632    0.295606     -9.1010   -2.133000    1.000000    
   271  O     s    0.902742    0.470639     -5.2991   -2.133000    1.000000    
   272  O     s    0.250611    0.502626     -6.0673   -2.133000    1.000000    
   273  O     s    0.838768    0.534614     -6.8356   -2.133000    1.000000    
   274  O     s    0.195722    0.677659     -2.2654   -2.133000    1.000000    
   275  O     s    0.131748    0.741634     -3.8019   -2.133000    1.000000    
   276  O     s    0.543591    0.709647     -3.0337   -2.133000    1.000000    
   277  O     s    0.632359    0.494260     -9.8692   -2.133000    1.000000    
   278  O     s    0.696333    0.430286     -8.3328   -2.133000    1.000000    
   279  O     s    0.284490    0.462273     -9.1010   -2.133000    1.000000    
   280  O     s    0.577470    0.669293     -6.0673   -2.133000    1.000000    
   281  O     s    0.989313    0.637306     -5.2991   -2.133000    1.000000    
   282  O     s    0.925339    0.701280     -6.8356   -2.133000    1.000000    
   283  O     s    0.339379    0.287240    -12.9029   -2.133000    1.000000    
   284  O     s    0.991510    0.255253    -12.1347   -2.133000    1.000000    
   285  O     s    0.403354    0.223265    -11.3664   -2.133000    1.000000    
   286  O     s    0.983449    0.389932    -11.3664   -2.133000    1.000000    
   287  O     s    0.919475    0.453907    -12.9029   -2.133000    1.000000    
   288  O     s    0.331318    0.421919    -12.1347   -2.133000    1.000000    
   289  O     s    0.569409    0.803972     -5.2991   -2.133000    1.000000    
   290  O     s    0.505434    0.867947     -6.8356   -2.133000    1.000000    
   291  O     s    0.917278    0.835960     -6.0673   -2.133000    1.000000    
   292  O     s    0.006046    0.620573    -12.9029   -2.133000    1.000000    
   293  O     s    0.070020    0.556599    -11.3664   -2.133000    1.000000    
   294  O     s    0.658177    0.588586    -12.1347   -2.133000    1.000000    
   295  O     s    0.218318    0.908300     -3.8019   -2.133000    1.000000    
   296  O     s    0.870449    0.876313     -3.0337   -2.133000    1.000000    
   297  O     s    0.282293    0.844326     -2.2654   -2.133000    1.000000    
   298  O     s    0.276429    0.596952     -8.3328   -2.133000    1.000000    
   299  O     s    0.624298    0.628940     -9.1010   -2.133000    1.000000    
   300  O     s    0.212455    0.660927     -9.8692   -2.133000    1.000000    
   301  O     s    0.951156    0.795606     -9.1010   -2.133000    1.000000    
   302  O     s    0.363000    0.763619     -8.3328   -2.133000    1.000000    
   303  O     s    0.299025    0.827593     -9.8692   -2.133000    1.000000    
   304  O     s    0.650116    0.723265    -11.3664   -2.133000    1.000000    
   305  O     s    0.997985    0.755253    -12.1347   -2.133000    1.000000    
   306  O     s    0.586142    0.787240    -12.9029   -2.133000    1.000000    
   307  O     s    0.943096    0.930286     -8.3328   -2.133000    1.000000    
   308  O     s    0.879121    0.994260     -9.8692   -2.133000    1.000000    
   309  O     s    0.290965    0.962273     -9.1010   -2.133000    1.000000    
   310  O     s    0.324843    0.921919    -12.1347   -2.133000    1.000000    
   311  O     s    0.736687    0.889932    -11.3664   -2.133000    1.000000    
   312  O     s    0.672712    0.953906    -12.9029   -2.133000    1.000000    
--------------------------------------------------------------------------------
  Region 2 : 
--------------------------------------------------------------------------------
   121  O     c    0.699114    0.048232    -15.1683    1.018487    1.000000    
   122  C     c    0.951768    0.048232    -15.1683    1.343539    1.000000    
   123  O     c    0.110008    0.016319    -14.4019    1.018487    1.000000    
   124  O     c    0.046181    0.080146    -15.9348    1.018487    1.000000    
   125  Ca    c    0.908788    0.091212    -18.2020    2.000000    1.000000    
   126  C     c    0.785101    0.214899    -15.1683    1.343539    1.000000    
   127  O     c    0.690687    0.182986    -14.4019    1.018487    1.000000    
   128  O     c    0.626861    0.246813    -15.9348    1.018487    1.000000    
   129  O     c    0.037755    0.214899    -15.1683    1.018487    1.000000    
   130  Ca    c    0.449141    0.050859    -21.2357    2.000000    1.000000    
   131  C     c    0.492121    0.007879    -18.2020    1.343539    1.000000    
   132  O     c    0.397708    0.975965    -17.4355    1.018487    1.000000    
   133  O     c    0.744775    0.007879    -18.2020    1.018487    1.000000    
   134  O     c    0.333881    0.039792    -18.9685    1.018487    1.000000    
   135  O     c    0.072801    0.174546    -18.2020    1.018487    1.000000    
   136  C     c    0.325455    0.174546    -18.2020    1.343539    1.000000    
   137  O     c    0.483695    0.142632    -17.4355    1.018487    1.000000    
   138  O     c    0.419868    0.206459    -18.9685    1.018487    1.000000    
   139  Ca    c    0.201768    0.298232    -15.1683    2.000000    1.000000    
   140  Ca    c    0.368434    0.131566    -15.1683    2.000000    1.000000    
   141  C     c    0.618434    0.381566    -15.1683    1.343539    1.000000    
   142  O     c    0.712848    0.413479    -15.9348    1.018487    1.000000    
   143  O     c    0.365780    0.381566    -15.1683    1.018487    1.000000    
   144  O     c    0.776675    0.349652    -14.4019    1.018487    1.000000    
   145  Ca    c    0.282475    0.217525    -21.2357    2.000000    1.000000    
   146  Ca    c    0.822828    0.177172    -24.2693    2.000000    1.000000    
   147  Ca    c    0.035101    0.464899    -15.1683    2.000000    1.000000    
   148  C     c    0.865808    0.134192    -21.2357    1.343539    1.000000    
   149  O     c    0.771395    0.102279    -20.4692    1.018487    1.000000    
   150  O     c    0.118462    0.134192    -21.2357    1.018487    1.000000    
   151  O     c    0.707568    0.166106    -22.0021    1.018487    1.000000    
   152  C     c    0.158788    0.341212    -18.2020    1.343539    1.000000    
   153  O     c    0.064374    0.309299    -17.4355    1.018487    1.000000    
   154  O     c    0.000547    0.373126    -18.9685    1.018487    1.000000    
   155  O     c    0.411442    0.341212    -18.2020    1.018487    1.000000    
   156  C     c    0.406162    0.093839    -24.2693    1.343539    1.000000    
   157  O     c    0.500575    0.125752    -25.0358    1.018487    1.000000    
   158  O     c    0.564402    0.061925    -23.5029    1.018487    1.000000    
   159  O     c    0.153508    0.093839    -24.2693    1.018487    1.000000    
   160  O     c    0.446487    0.300859    -21.2357    1.018487    1.000000    
   161  C     c    0.699142    0.300859    -21.2357    1.343539    1.000000    
   162  O     c    0.857382    0.268945    -20.4692    1.018487    1.000000    
   163  O     c    0.793555    0.332772    -22.0021    1.018487    1.000000    
   164  O     c    0.357354    0.516319    -14.4019    1.018487    1.000000    
   165  C     c    0.451768    0.548232    -15.1683    1.343539    1.000000    
   166  O     c    0.293527    0.580146    -15.9348    1.018487    1.000000    
   167  O     c    0.704422    0.548232    -15.1683    1.018487    1.000000    
   168  Ca    c    0.575455    0.424546    -18.2020    2.000000    1.000000    
   169  Ca    c    0.742121    0.257879    -18.2020    2.000000    1.000000    
   170  Ca    c    0.989495    0.010505    -24.2693    2.000000    1.000000    
   171  Ca    c    0.701768    0.798232    -15.1683    2.000000    1.000000    
   172  C     c    0.285101    0.714899    -15.1683    1.343539    1.000000    
   173  O     c    0.379515    0.746813    -15.9348    1.018487    1.000000    
   174  O     c    0.443342    0.682986    -14.4019    1.018487    1.000000    
   175  O     c    0.032447    0.714899    -15.1683    1.018487    1.000000    
   176  Ca    c    0.868434    0.631566    -15.1683    2.000000    1.000000    
   177  C     c    0.992121    0.507879    -18.2020    1.343539    1.000000    
   178  O     c    0.086535    0.539793    -18.9685    1.018487    1.000000    
   179  O     c    0.739467    0.507879    -18.2020    1.018487    1.000000    
   180  O     c    0.150362    0.475965    -17.4355    1.018487    1.000000    
   181  Ca    c    0.656162    0.343839    -24.2693    2.000000    1.000000    
   182  Ca    c    0.408788    0.591212    -18.2020    2.000000    1.000000    
   183  C     c    0.532475    0.467526    -21.2357    1.343539    1.000000    
   184  O     c    0.438061    0.435612    -20.4692    1.018487    1.000000    
   185  O     c    0.374234    0.499439    -22.0021    1.018487    1.000000    
   186  O     c    0.785129    0.467526    -21.2357    1.018487    1.000000    
   187  O     c    0.731041    0.642632    -17.4355    1.018487    1.000000    
   188  C     c    0.825455    0.674546    -18.2020    1.343539    1.000000    
   189  O     c    0.667214    0.706459    -18.9685    1.018487    1.000000    
   190  O     c    0.078109    0.674546    -18.2020    1.018487    1.000000    
   191  Ca    c    0.949141    0.550859    -21.2357    2.000000    1.000000    
   192  C     c    0.239495    0.260505    -24.2693    1.343539    1.000000    
   193  O     c    0.145082    0.228592    -23.5029    1.018487    1.000000    
   194  O     c    0.492149    0.260505    -24.2693    1.018487    1.000000    
   195  O     c    0.081255    0.292419    -25.0358    1.018487    1.000000    
   196  O     c    0.820174    0.427172    -24.2693    1.018487    1.000000    
   197  C     c    0.072828    0.427172    -24.2693    1.343539    1.000000    
   198  O     c    0.231069    0.395258    -23.5029    1.018487    1.000000    
   199  O     c    0.167242    0.459086    -25.0358    1.018487    1.000000    
   200  Ca    c    0.115808    0.384192    -21.2357    2.000000    1.000000    
   201  Ca    c    0.535101    0.964899    -15.1683    2.000000    1.000000    
   202  C     c    0.658788    0.841212    -18.2020    1.343539    1.000000    
   203  O     c    0.753201    0.873126    -18.9685    1.018487    1.000000    
   204  O     c    0.817029    0.809299    -17.4355    1.018487    1.000000    
   205  O     c    0.406134    0.841212    -18.2020    1.018487    1.000000    
   206  Ca    c    0.782475    0.717526    -21.2357    2.000000    1.000000    
   207  C     c    0.906162    0.593839    -24.2693    1.343539    1.000000    
   208  O     c    0.811748    0.561925    -23.5029    1.018487    1.000000    
   209  O     c    0.747921    0.625752    -25.0358    1.018487    1.000000    
   210  O     c    0.158816    0.593839    -24.2693    1.018487    1.000000    
   211  Ca    c    0.075455    0.924546    -18.2020    2.000000    1.000000    
   212  C     c    0.118434    0.881566    -15.1683    1.343539    1.000000    
   213  O     c    0.024021    0.849652    -14.4019    1.018487    1.000000    
   214  O     c    0.371088    0.881566    -15.1683    1.018487    1.000000    
   215  O     c    0.960194    0.913479    -15.9348    1.018487    1.000000    
   216  Ca    c    0.242121    0.757879    -18.2020    2.000000    1.000000    
   217  C     c    0.365808    0.634192    -21.2357    1.343539    1.000000    
   218  O     c    0.460222    0.666106    -22.0021    1.018487    1.000000    
   219  O     c    0.113154    0.634192    -21.2357    1.018487    1.000000    
   220  O     c    0.524049    0.602279    -20.4692    1.018487    1.000000    
   221  O     c    0.104728    0.768945    -20.4692    1.018487    1.000000    
   222  C     c    0.199142    0.800859    -21.2357    1.343539    1.000000    
   223  O     c    0.040901    0.832772    -22.0021    1.018487    1.000000    
   224  O     c    0.451796    0.800859    -21.2357    1.018487    1.000000    
   225  Ca    c    0.322828    0.677172    -24.2693    2.000000    1.000000    
   226  Ca    c    0.489495    0.510505    -24.2693    2.000000    1.000000    
   227  C     c    0.032475    0.967525    -21.2357    1.343539    1.000000    
   228  O     c    0.126888    0.999439    -22.0021    1.018487    1.000000    
   229  O     c    0.190715    0.935612    -20.4692    1.018487    1.000000    
   230  O     c    0.779821    0.967525    -21.2357    1.018487    1.000000    
   231  Ca    c    0.615808    0.884192    -21.2357    2.000000    1.000000    
   232  C     c    0.739495    0.760505    -24.2693    1.343539    1.000000    
   233  O     c    0.833909    0.792419    -25.0358    1.018487    1.000000    
   234  O     c    0.486841    0.760505    -24.2693    1.018487    1.000000    
   235  O     c    0.897736    0.728592    -23.5029    1.018487    1.000000    
   236  Ca    c    0.156162    0.843839    -24.2693    2.000000    1.000000    
   237  O     c    0.478415    0.895258    -23.5029    1.018487    1.000000    
   238  C     c    0.572828    0.927172    -24.2693    1.343539    1.000000    
   239  O     c    0.414588    0.959086    -25.0358    1.018487    1.000000    
   240  O     c    0.825482    0.927172    -24.2693    1.018487    1.000000    
   313  O     s    0.698530    0.048232    -15.1683   -2.133000    1.000000    
   314  O     s    0.110374    0.016245    -14.4001   -2.133000    1.000000    
   315  O     s    0.046399    0.080220    -15.9366   -2.133000    1.000000    
   316  O     s    0.690469    0.182912    -14.4001   -2.133000    1.000000    
   317  O     s    0.626495    0.246886    -15.9366   -2.133000    1.000000    
   318  O     s    0.038338    0.214899    -15.1683   -2.133000    1.000000    
   319  O     s    0.397490    0.975892    -17.4338   -2.133000    1.000000    
   320  O     s    0.745359    0.007879    -18.2020   -2.133000    1.000000    
   321  O     s    0.333515    0.039866    -18.9702   -2.133000    1.000000    
   322  O     s    0.072217    0.174546    -18.2020   -2.133000    1.000000    
   323  O     s    0.484061    0.142558    -17.4338   -2.133000    1.000000    
   324  O     s    0.420086    0.206533    -18.9702   -2.133000    1.000000    
   325  O     s    0.713066    0.413553    -15.9366   -2.133000    1.000000    
   326  O     s    0.365197    0.381566    -15.1683   -2.133000    1.000000    
   327  O     s    0.777040    0.349579    -14.4001   -2.133000    1.000000    
   328  O     s    0.771177    0.102205    -20.4674   -2.133000    1.000000    
   329  O     s    0.119046    0.134192    -21.2357   -2.133000    1.000000    
   330  O     s    0.707202    0.166179    -22.0039   -2.133000    1.000000    
   331  O     s    0.064156    0.309225    -17.4338   -2.133000    1.000000    
   332  O     s    0.000182    0.373200    -18.9702   -2.133000    1.000000    
   333  O     s    0.412025    0.341212    -18.2020   -2.133000    1.000000    
   334  O     s    0.500793    0.125826    -25.0376   -2.133000    1.000000    
   335  O     s    0.564768    0.061851    -23.5011   -2.133000    1.000000    
   336  O     s    0.152924    0.093839    -24.2693   -2.133000    1.000000    
   337  O     s    0.445904    0.300859    -21.2357   -2.133000    1.000000    
   338  O     s    0.857747    0.268872    -20.4674   -2.133000    1.000000    
   339  O     s    0.793773    0.332846    -22.0039   -2.133000    1.000000    
   340  O     s    0.357136    0.516245    -14.4001   -2.133000    1.000000    
   341  O     s    0.293162    0.580220    -15.9366   -2.133000    1.000000    
   342  O     s    0.705005    0.548232    -15.1683   -2.133000    1.000000    
   343  O     s    0.379733    0.746886    -15.9366   -2.133000    1.000000    
   344  O     s    0.443707    0.682912    -14.4001   -2.133000    1.000000    
   345  O     s    0.031864    0.714899    -15.1683   -2.133000    1.000000    
   346  O     s    0.086753    0.539866    -18.9702   -2.133000    1.000000    
   347  O     s    0.738884    0.507879    -18.2020   -2.133000    1.000000    
   348  O     s    0.150727    0.475892    -17.4338   -2.133000    1.000000    
   349  O     s    0.437843    0.435538    -20.4674   -2.133000    1.000000    
   350  O     s    0.373869    0.499513    -22.0039   -2.133000    1.000000    
   351  O     s    0.785712    0.467526    -21.2357   -2.133000    1.000000    
   352  O     s    0.730823    0.642558    -17.4338   -2.133000    1.000000    
   353  O     s    0.666849    0.706533    -18.9702   -2.133000    1.000000    
   354  O     s    0.078692    0.674546    -18.2020   -2.133000    1.000000    
   355  O     s    0.144863    0.228518    -23.5011   -2.133000    1.000000    
   356  O     s    0.492732    0.260505    -24.2693   -2.133000    1.000000    
   357  O     s    0.080889    0.292493    -25.0376   -2.133000    1.000000    
   358  O     s    0.819591    0.427172    -24.2693   -2.133000    1.000000    
   359  O     s    0.231434    0.395185    -23.5011   -2.133000    1.000000    
   360  O     s    0.167460    0.459159    -25.0376   -2.133000    1.000000    
   361  O     s    0.753420    0.873200    -18.9702   -2.133000    1.000000    
   362  O     s    0.817394    0.809225    -17.4338   -2.133000    1.000000    
   363  O     s    0.405551    0.841212    -18.2020   -2.133000    1.000000    
   364  O     s    0.811530    0.561851    -23.5011   -2.133000    1.000000    
   365  O     s    0.747556    0.625826    -25.0376   -2.133000    1.000000    
   366  O     s    0.159399    0.593839    -24.2693   -2.133000    1.000000    
   367  O     s    0.023803    0.849579    -14.4001   -2.133000    1.000000    
   368  O     s    0.371672    0.881566    -15.1683   -2.133000    1.000000    
   369  O     s    0.959829    0.913553    -15.9366   -2.133000    1.000000    
   370  O     s    0.460440    0.666179    -22.0039   -2.133000    1.000000    
   371  O     s    0.112571    0.634192    -21.2357   -2.133000    1.000000    
   372  O     s    0.524414    0.602205    -20.4674   -2.133000    1.000000    
   373  O     s    0.104510    0.768872    -20.4674   -2.133000    1.000000    
   374  O     s    0.040536    0.832846    -22.0039   -2.133000    1.000000    
   375  O     s    0.452379    0.800859    -21.2357   -2.133000    1.000000    
   376  O     s    0.127106    0.999513    -22.0039   -2.133000    1.000000    
   377  O     s    0.191081    0.935538    -20.4674   -2.133000    1.000000    
   378  O     s    0.779237    0.967525    -21.2357   -2.133000    1.000000    
   379  O     s    0.834127    0.792493    -25.0376   -2.133000    1.000000    
   380  O     s    0.486258    0.760505    -24.2693   -2.133000    1.000000    
   381  O     s    0.898101    0.728518    -23.5011   -2.133000    1.000000    
   382  O     s    0.478197    0.895185    -23.5011   -2.133000    1.000000    
   383  O     s    0.414222    0.959159    -25.0376   -2.133000    1.000000    
   384  O     s    0.826066    0.927172    -24.2693   -2.133000    1.000000    
--------------------------------------------------------------------------------



  Molecule list generated from bondlengths :

  Total number of molecules =  48

--------------------------------------------------------------------------------
Molecule No./:  Atoms
Periodicity  :  
--------------------------------------------------------------------------------
   1  0      : O    c    1 C    c    2 O    c    3 O    c    4 O    s  241
             : O    s  242 O    s  243
   2  0      : C    c    5 O    c    6 O    c    7 O    c    8 O    s  244
             : O    s  245 O    s  246
   3  0      : C    c   12 O    c   13 O    c   14 O    c   15 O    s  247
             : O    s  248 O    s  249
   4  0      : O    c   16 C    c   17 O    c   18 O    c   19 O    s  250
             : O    s  251 O    s  252
   5  0      : C    c   23 O    c   24 O    c   25 O    c   26 O    s  253
             : O    s  254 O    s  255
   6  0      : C    c   27 O    c   28 O    c   29 O    c   30 O    s  256
             : O    s  257 O    s  258
   7  0      : O    c   31 C    c   32 O    c   33 O    c   34 O    s  259
             : O    s  260 O    s  261
   8  0      : C    c   36 O    c   37 O    c   38 O    c   39 O    s  262
             : O    s  263 O    s  264
   9  0      : C    c   41 O    c   42 O    c   43 O    c   44 O    s  265
             : O    s  266 O    s  267
  10  0      : O    c   45 C    c   46 O    c   47 O    c   48 O    s  268
             : O    s  269 O    s  270
  11  0      : C    c   53 O    c   54 O    c   55 O    c   56 O    s  271
             : O    s  272 O    s  273
  12  0      : C    c   57 O    c   58 O    c   59 O    c   60 O    s  274
             : O    s  275 O    s  276
  13  0      : C    c   61 O    c   62 O    c   63 O    c   64 O    s  277
             : O    s  278 O    s  279
  14  0      : O    c   65 C    c   66 O    c   67 O    c   68 O    s  280
             : O    s  281 O    s  282
  15  0      : C    c   73 O    c   74 O    c   75 O    c   76 O    s  283
             : O    s  284 O    s  285
  16  0      : O    c   77 C    c   78 O    c   79 O    c   80 O    s  286
             : O    s  287 O    s  288
  17  0      : C    c   83 O    c   84 O    c   85 O    c   86 O    s  289
             : O    s  290 O    s  291
  18  0      : C    c   87 O    c   88 O    c   89 O    c   90 O    s  292
             : O    s  293 O    s  294
  19  0      : C    c   91 O    c   92 O    c   93 O    c   94 O    s  295
             : O    s  296 O    s  297
  20  0      : C    c   96 O    c   97 O    c   98 O    c   99 O    s  298
             : O    s  299 O    s  300
  21  0      : O    c  100 C    c  101 O    c  102 O    c  103 O    s  301
             : O    s  302 O    s  303
  22  0      : C    c  108 O    c  109 O    c  110 O    c  111 O    s  304
             : O    s  305 O    s  306
  23  0      : C    c  112 O    c  113 O    c  114 O    c  115 O    s  307
             : O    s  308 O    s  309
  24  0      : O    c  116 C    c  117 O    c  118 O    c  119 O    s  310
             : O    s  311 O    s  312
  25  0      : O    c  121 C    c  122 O    c  123 O    c  124 O    s  313
             : O    s  314 O    s  315
  26  0      : C    c  126 O    c  127 O    c  128 O    c  129 O    s  316
             : O    s  317 O    s  318
  27  0      : C    c  131 O    c  132 O    c  133 O    c  134 O    s  319
             : O    s  320 O    s  321
  28  0      : O    c  135 C    c  136 O    c  137 O    c  138 O    s  322
             : O    s  323 O    s  324
  29  0      : C    c  141 O    c  142 O    c  143 O    c  144 O    s  325
             : O    s  326 O    s  327
  30  0      : C    c  148 O    c  149 O    c  150 O    c  151 O    s  328
             : O    s  329 O    s  330
  31  0      : C    c  152 O    c  153 O    c  154 O    c  155 O    s  331
             : O    s  332 O    s  333
  32  0      : C    c  156 O    c  157 O    c  158 O    c  159 O    s  334
             : O    s  335 O    s  336
  33  0      : O    c  160 C    c  161 O    c  162 O    c  163 O    s  337
             : O    s  338 O    s  339
  34  0      : O    c  164 C    c  165 O    c  166 O    c  167 O    s  340
             : O    s  341 O    s  342
  35  0      : C    c  172 O    c  173 O    c  174 O    c  175 O    s  343
             : O    s  344 O    s  345
  36  0      : C    c  177 O    c  178 O    c  179 O    c  180 O    s  346
             : O    s  347 O    s  348
  37  0      : C    c  183 O    c  184 O    c  185 O    c  186 O    s  349
             : O    s  350 O    s  351
  38  0      : O    c  187 C    c  188 O    c  189 O    c  190 O    s  352
             : O    s  353 O    s  354
  39  0      : C    c  192 O    c  193 O    c  194 O    c  195 O    s  355
             : O    s  356 O    s  357
  40  0      : O    c  196 C    c  197 O    c  198 O    c  199 O    s  358
             : O    s  359 O    s  360
  41  0      : C    c  202 O    c  203 O    c  204 O    c  205 O    s  361
             : O    s  362 O    s  363
  42  0      : C    c  207 O    c  208 O    c  209 O    c  210 O    s  364
             : O    s  365 O    s  366
  43  0      : C    c  212 O    c  213 O    c  214 O    c  215 O    s  367
             : O    s  368 O    s  369
  44  0      : C    c  217 O    c  218 O    c  219 O    c  220 O    s  370
             : O    s  371 O    s  372
  45  0      : O    c  221 C    c  222 O    c  223 O    c  224 O    s  373
             : O    s  374 O    s  375
  46  0      : C    c  227 O    c  228 O    c  229 O    c  230 O    s  376
             : O    s  377 O    s  378
  47  0      : C    c  232 O    c  233 O    c  234 O    c  235 O    s  379
             : O    s  380 O    s  381
  48  0      : O    c  237 C    c  238 O    c  239 O    c  240 O    s  382
             : O    s  383 O    s  384
--------------------------------------------------------------------------------


********************************************************************************
*  General input information                                                   *
********************************************************************************

  Species output for all configurations : 

--------------------------------------------------------------------------------
  Species    Type    Atomic    Atomic    Charge       Radii (Angs)     Library
                     Number     Mass       (e)     Cova   Ionic  VDW   Symbol
--------------------------------------------------------------------------------
    Cd       Core       48     112.41     2.0000   0.000  0.000  2.520          
    Mn       Core       25      54.94     2.0000   0.000  0.000  2.010          
    Mg       Core       12      24.31     2.0000   1.100  0.000  1.640          
    Zn       Core       30      65.39     2.0000   0.000  0.000  2.160          
    Ni       Core       28      58.69     2.0000   0.000  0.000  1.810          
    Co       Core       27      58.93     2.0000   0.000  0.000  1.990          
    Fe       Core       26      55.85     2.0000   0.000  0.000  2.000          
    Ca       Core       20      40.08     2.0000   0.990  0.000  2.750          
    C        Core        6      12.01     1.3435   0.770  0.000  1.530          
    O        Core        8      16.00     1.0185   0.730  0.000  1.360          
    O        Shell       8       0.00    -2.1330   0.730  0.000  1.360          
--------------------------------------------------------------------------------


  Accuracy factor for short range sums =  8.000

  Time limit = Infinity

  **** Warning - potential   1 is acting on the core of an ion with a shell ****

  **** Warning - potential  11 is acting on the core of an ion with a shell ****

  General interatomic potentials :

--------------------------------------------------------------------------------
Atom  Types   Potential         A         B         C         D     Cutoffs(Ang)
  1     2                                                            Min    Max 
--------------------------------------------------------------------------------
Ca   c O    s Buckingham    0.215E+04 0.289     .000     .000       0.000 10.000
Cd   c O    s Buckingham    0.433E+04 0.256     .000     .000       0.000 10.000
Mg   c O    s Buckingham    0.104E+04 0.289     .000     .000       0.000 10.000
Co   c O    s Buckingham    0.110E+04 0.286     .000     .000       0.000 10.000
Fe   c O    s Buckingham    0.215E+04 0.265     .000     .000       0.000 10.000
Mn   c O    s Buckingham    0.200E+04 0.273     .000     .000       0.000 10.000
Ni   c O    s Buckingham    0.163E+04 0.267     .000     .000       0.000 10.000
Zn   c O    s Buckingham    0.103E+04 0.289     .000     .000       0.000 10.000
O    c O    s Spring (c-s)   52.7     0.100E+05 .000     .000       0.000  0.600
--------------------------------------------------------------------------------

  Intramolecular potentials :

--------------------------------------------------------------------------------
Atom  Types   Potential         A         B         C         D     Cutoffs(Ang)
  1     2                                                            Min    Max 
--------------------------------------------------------------------------------
O    c O    c Buckingham    0.403E+04 0.245     .000     .000       0.000  2.500
C    c O    c Morse          5.00      2.52     1.20     .000       0.000 1 Bond
--------------------------------------------------------------------------------

  Intermolecular potentials :

--------------------------------------------------------------------------------
Atom  Types   Potential         A         B         C         D     Cutoffs(Ang)
  1     2                                                            Min    Max 
--------------------------------------------------------------------------------
O    s O    s Buckingham    0.647E+05 0.199     21.8     .000       0.000 15.000
--------------------------------------------------------------------------------

  Intramolecular Three-body potentials :

  Harmonic form:

--------------------------------------------------------------------------------
Atom    Atom    Atom           Force Constants            Theta     Cutoffs  
  1       2       3     (eVrad**-2/eVrad**-3/eVrad**-4)   (deg)  1-2  1-3  2-3
--------------------------------------------------------------------------------
C     c O     c O     c  1.777        0.0000    0.0000   120.000     Bonded
--------------------------------------------------------------------------------

  Intramolecular Four-body potentials :

  Out of plane potentials:

--------------------------------------------------------------------------------
         Atom Types              Force cst             Cutoffs
   1       2       3       4        (eV)        1-2    1-3    2-3    1-4
--------------------------------------------------------------------------------
C     c O     c O     c O     c  8.8279                   Bonded
--------------------------------------------------------------------------------

********************************************************************************
*  Output for configuration   1 : calcite_-10-4_0.0000                         *
********************************************************************************


  Components of energy : 

--------------------------------------------------------------------------------
  Interatomic potentials     =        -467.34503076 eV
  Three-body potentials      =           0.00000000 eV
  Four-body potentials       =           0.00000000 eV
  Out of plane potentials    =           0.00000001 eV
  Monopole - monopole (real) =        -149.61250397 eV
  Monopole - monopole (recip)=       -1418.45612670 eV
  Monopole - monopole (total)=       -1568.06863067 eV
--------------------------------------------------------------------------------
  Total lattice energy       =       -2035.41366141 eV
--------------------------------------------------------------------------------
  Total lattice energy       =         -196386.3042 kJ/(mole unit cells)
--------------------------------------------------------------------------------
  Surface energy (region 1)  =               0.7073 J/m**2
--------------------------------------------------------------------------------

  Peak dynamic memory used =       1.31 MB 


  Timing analysis for Gulp :

--------------------------------------------------------------------------------
  Task / Subroutine                                          Time (Seconds)
--------------------------------------------------------------------------------
  Calculation of reciprocal space energy and derivatives          0.6400
  Calculation of real space energy and derivatives                1.0500
  Calculation of three-body energy and derivatives                0.0200
  Calculation of four-body energy and derivatives                 0.0100
--------------------------------------------------------------------------------
  Total CPU time                                                  1.9000
--------------------------------------------------------------------------------


  Job Finished at 10:52.50 23rd April      2002