******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 28th July 2019 * ******************************************************************************** * optimise - perform optimisation run * ******************************************************************************** Job Started at 15:38.59 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg64O64 Number of irreducible atoms/shells = 192 Total number atoms/shells = 192 Dimensionality = 1 : Polymer Polymer Cartesian vector (Angstroms) : 4.198998 0.000000 0.000000 Polymer cell parameter (Angstrom): a = 4.1990 Initial polymer dipoles : y = -0.000000 e.Angs z = -0.000000 e.Angs Temperature of configuration = 0.00 K Mixed fractional/Cartesian coordinates of polymer : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Mg c 0.124999 * 0.0000 * 0.0000 * 2.00000 1.000000 2 Mg c 0.176209 * 0.0000 * 4.1990 * 2.00000 1.000000 3 Mg c 0.250000 * 0.0000 * 8.3980 * 2.00000 1.000000 4 Mg c 0.823791 * 0.0000 * 12.5969 * 2.00000 1.000000 5 Mg c 0.073791 * 4.1990 * 0.0000 * 2.00000 1.000000 6 Mg c 0.124999 * 4.1990 * 4.1990 * 2.00000 1.000000 7 Mg c 0.249998 4.1990 8.3980 2.00000 1.000000 8 Mg c 0.874999 * 4.1990 * 12.5969 * 2.00000 1.000000 9 Mg c 0.000000 * 8.3980 * 0.0000 * 2.00000 1.000000 10 Mg c 0.000002 8.3980 4.1990 2.00000 1.000000 11 Mg c 0.124999 8.3980 8.3980 2.00000 1.000000 12 Mg c 0.999998 8.3980 12.5969 2.00000 1.000000 13 Mg c 0.926209 * 12.5969 * 0.0000 * 2.00000 1.000000 14 Mg c 0.875001 * 12.5969 * 4.1990 * 2.00000 1.000000 15 Mg c 0.750002 12.5969 8.3980 2.00000 1.000000 16 Mg c 0.124999 * 12.5969 * 12.5969 * 2.00000 1.000000 17 Mg c 0.124999 * 2.0995 * 2.0995 * 2.00000 1.000000 18 Mg c 0.198790 * 2.0995 * 6.2985 * 2.00000 1.000000 19 Mg c 0.801207 * 2.0995 * 10.4975 * 2.00000 1.000000 20 Mg c 0.874999 * 2.0995 * 14.6964 * 2.00000 1.000000 21 Mg c 0.051210 * 6.2985 * 2.0995 * 2.00000 1.000000 22 Mg c 0.124999 6.2985 6.2985 2.00000 1.000000 23 Mg c 0.874996 6.2985 10.4975 2.00000 1.000000 24 Mg c 0.948790 * 6.2985 * 14.6964 * 2.00000 1.000000 25 Mg c 0.948793 * 10.4975 * 2.0995 * 2.00000 1.000000 26 Mg c 0.875004 10.4975 6.2985 2.00000 1.000000 27 Mg c 0.124999 10.4975 10.4975 2.00000 1.000000 28 Mg c 0.051207 * 10.4975 * 14.6964 * 2.00000 1.000000 29 Mg c 0.875001 * 14.6964 * 2.0995 * 2.00000 1.000000 30 Mg c 0.801210 * 14.6964 * 6.2985 * 2.00000 1.000000 31 Mg c 0.198793 * 14.6964 * 10.4975 * 2.00000 1.000000 32 Mg c 0.124999 * 14.6964 * 14.6964 * 2.00000 1.000000 33 Mg c 0.647581 * 0.0000 * 2.0995 * 2.00000 1.000000 34 Mg c 0.711008 * 0.0000 * 6.2985 * 2.00000 1.000000 35 Mg c 0.288986 * 0.0000 * 10.4975 * 2.00000 1.000000 36 Mg c 0.352413 * 0.0000 * 14.6964 * 2.00000 1.000000 37 Mg c 0.593582 * 4.1990 * 2.0995 * 2.00000 1.000000 38 Mg c 0.676204 4.1990 6.2985 2.00000 1.000000 39 Mg c 0.323787 4.1990 10.4975 2.00000 1.000000 40 Mg c 0.406414 * 4.1990 * 14.6964 * 2.00000 1.000000 41 Mg c 0.499998 * 8.3980 * 2.0995 * 2.00000 1.000000 42 Mg c 0.500000 8.3980 6.2985 2.00000 1.000000 43 Mg c 0.499995 8.3980 10.4975 2.00000 1.000000 44 Mg c 0.499995 * 8.3980 * 14.6964 * 2.00000 1.000000 45 Mg c 0.406416 * 12.5969 * 2.0995 * 2.00000 1.000000 46 Mg c 0.323792 12.5969 6.2985 2.00000 1.000000 47 Mg c 0.676207 12.5969 10.4975 2.00000 1.000000 48 Mg c 0.593582 * 12.5969 * 14.6964 * 2.00000 1.000000 49 Mg c 0.602415 * 2.0995 * 0.0000 * 2.00000 1.000000 50 Mg c 0.656414 * 2.0995 * 4.1990 * 2.00000 1.000000 51 Mg c 0.749996 * 2.0995 * 8.3980 * 2.00000 1.000000 52 Mg c 0.343580 * 2.0995 * 12.5969 * 2.00000 1.000000 53 Mg c 0.538988 * 6.2985 * 0.0000 * 2.00000 1.000000 54 Mg c 0.573789 6.2985 4.1990 2.00000 1.000000 55 Mg c 0.749996 6.2985 8.3980 2.00000 1.000000 56 Mg c 0.426204 6.2985 12.5969 2.00000 1.000000 57 Mg c 0.461010 * 10.4975 * 0.0000 * 2.00000 1.000000 58 Mg c 0.426206 10.4975 4.1990 2.00000 1.000000 59 Mg c 0.250000 10.4975 8.3980 2.00000 1.000000 60 Mg c 0.573789 10.4975 12.5969 2.00000 1.000000 61 Mg c 0.397583 * 14.6964 * 0.0000 * 2.00000 1.000000 62 Mg c 0.343582 * 14.6964 * 4.1990 * 2.00000 1.000000 63 Mg c 0.249998 * 14.6964 * 8.3980 * 2.00000 1.000000 64 Mg c 0.656414 * 14.6964 * 12.5969 * 2.00000 1.000000 65 O c 0.624997 * 2.0995 * 2.0995 * 0.84819 1.000000 66 O c 0.698788 * 2.0995 * 6.2985 * 0.84819 1.000000 67 O c 0.301205 * 2.0995 * 10.4975 * 0.84819 1.000000 68 O c 0.374997 * 2.0995 * 14.6964 * 0.84819 1.000000 69 O c 0.551205 * 6.2985 * 2.0995 * 0.84819 1.000000 70 O c 0.624997 6.2985 6.2985 0.84819 1.000000 71 O c 0.374994 6.2985 10.4975 0.84819 1.000000 72 O c 0.448788 * 6.2985 * 14.6964 * 0.84819 1.000000 73 O c 0.448790 * 10.4975 * 2.0995 * 0.84819 1.000000 74 O c 0.375001 10.4975 6.2985 0.84819 1.000000 75 O c 0.624997 10.4975 10.4975 0.84819 1.000000 76 O c 0.551205 * 10.4975 * 14.6964 * 0.84819 1.000000 77 O c 0.374999 * 14.6964 * 2.0995 * 0.84819 1.000000 78 O c 0.301208 * 14.6964 * 6.2985 * 0.84819 1.000000 79 O c 0.698791 * 14.6964 * 10.4975 * 0.84819 1.000000 80 O c 0.624997 * 14.6964 * 14.6964 * 0.84819 1.000000 81 O c 0.624997 * 0.0000 * 0.0000 * 0.84819 1.000000 82 O c 0.676207 * 0.0000 * 4.1990 * 0.84819 1.000000 83 O c 0.749998 * 0.0000 * 8.3980 * 0.84819 1.000000 84 O c 0.323789 * 0.0000 * 12.5969 * 0.84819 1.000000 85 O c 0.573789 * 4.1990 * 0.0000 * 0.84819 1.000000 86 O c 0.624997 * 4.1990 * 4.1990 * 0.84819 1.000000 87 O c 0.749996 4.1990 8.3980 0.84819 1.000000 88 O c 0.374997 * 4.1990 * 12.5969 * 0.84819 1.000000 89 O c 0.499998 * 8.3980 * 0.0000 * 0.84819 1.000000 90 O c 0.500000 8.3980 4.1990 0.84819 1.000000 91 O c 0.624997 8.3980 8.3980 0.84819 1.000000 92 O c 0.499995 8.3980 12.5969 0.84819 1.000000 93 O c 0.426206 * 12.5969 * 0.0000 * 0.84819 1.000000 94 O c 0.374999 * 12.5969 * 4.1990 * 0.84819 1.000000 95 O c 0.250000 12.5969 8.3980 0.84819 1.000000 96 O c 0.624997 * 12.5969 * 12.5969 * 0.84819 1.000000 97 O c 0.102417 * 2.0995 * 0.0000 * 0.84819 1.000000 98 O c 0.156416 * 2.0995 * 4.1990 * 0.84819 1.000000 99 O c 0.250000 * 2.0995 * 8.3980 * 0.84819 1.000000 100 O c 0.843582 * 2.0995 * 12.5969 * 0.84819 1.000000 101 O c 0.038990 * 6.2985 * 0.0000 * 0.84819 1.000000 102 O c 0.073791 6.2985 4.1990 0.84819 1.000000 103 O c 0.249998 6.2985 8.3980 0.84819 1.000000 104 O c 0.926206 6.2985 12.5969 0.84819 1.000000 105 O c 0.961012 * 10.4975 * 0.0000 * 0.84819 1.000000 106 O c 0.926211 10.4975 4.1990 0.84819 1.000000 107 O c 0.750002 10.4975 8.3980 0.84819 1.000000 108 O c 0.073791 10.4975 12.5969 0.84819 1.000000 109 O c 0.897585 * 14.6964 * 0.0000 * 0.84819 1.000000 110 O c 0.843584 * 14.6964 * 4.1990 * 0.84819 1.000000 111 O c 0.750000 * 14.6964 * 8.3980 * 0.84819 1.000000 112 O c 0.156416 * 14.6964 * 12.5969 * 0.84819 1.000000 113 O c 0.147583 * 0.0000 * 2.0995 * 0.84819 1.000000 114 O c 0.211010 * 0.0000 * 6.2985 * 0.84819 1.000000 115 O c 0.788988 * 0.0000 * 10.4975 * 0.84819 1.000000 116 O c 0.852415 * 0.0000 * 14.6964 * 0.84819 1.000000 117 O c 0.093584 * 4.1990 * 2.0995 * 0.84819 1.000000 118 O c 0.176209 4.1990 6.2985 0.84819 1.000000 119 O c 0.823789 4.1990 10.4975 0.84819 1.000000 120 O c 0.906416 * 4.1990 * 14.6964 * 0.84819 1.000000 121 O c 0.000000 * 8.3980 * 2.0995 * 0.84819 1.000000 122 O c 0.000002 8.3980 6.2985 0.84819 1.000000 123 O c 0.999998 8.3980 10.4975 0.84819 1.000000 124 O c 0.000000 * 8.3980 * 14.6964 * 0.84819 1.000000 125 O c 0.906418 * 12.5969 * 2.0995 * 0.84819 1.000000 126 O c 0.823794 12.5969 6.2985 0.84819 1.000000 127 O c 0.176209 12.5969 10.4975 0.84819 1.000000 128 O c 0.093584 * 12.5969 * 14.6964 * 0.84819 1.000000 129 O s 0.624997 * 2.0995 * 2.0995 * -2.84819 1.000000 130 O s 0.698788 * 2.0995 * 6.2985 * -2.84819 1.000000 131 O s 0.301205 * 2.0995 * 10.4975 * -2.84819 1.000000 132 O s 0.374997 * 2.0995 * 14.6964 * -2.84819 1.000000 133 O s 0.551205 * 6.2985 * 2.0995 * -2.84819 1.000000 134 O s 0.624997 6.2985 6.2985 -2.84819 1.000000 135 O s 0.374994 6.2985 10.4975 -2.84819 1.000000 136 O s 0.448788 * 6.2985 * 14.6964 * -2.84819 1.000000 137 O s 0.448790 * 10.4975 * 2.0995 * -2.84819 1.000000 138 O s 0.375001 10.4975 6.2985 -2.84819 1.000000 139 O s 0.624997 10.4975 10.4975 -2.84819 1.000000 140 O s 0.551205 * 10.4975 * 14.6964 * -2.84819 1.000000 141 O s 0.374999 * 14.6964 * 2.0995 * -2.84819 1.000000 142 O s 0.301208 * 14.6964 * 6.2985 * -2.84819 1.000000 143 O s 0.698791 * 14.6964 * 10.4975 * -2.84819 1.000000 144 O s 0.624997 * 14.6964 * 14.6964 * -2.84819 1.000000 145 O s 0.624997 * 0.0000 * 0.0000 * -2.84819 1.000000 146 O s 0.676207 * 0.0000 * 4.1990 * -2.84819 1.000000 147 O s 0.749998 * 0.0000 * 8.3980 * -2.84819 1.000000 148 O s 0.323789 * 0.0000 * 12.5969 * -2.84819 1.000000 149 O s 0.573789 * 4.1990 * 0.0000 * -2.84819 1.000000 150 O s 0.624997 * 4.1990 * 4.1990 * -2.84819 1.000000 151 O s 0.749996 4.1990 8.3980 -2.84819 1.000000 152 O s 0.374997 * 4.1990 * 12.5969 * -2.84819 1.000000 153 O s 0.499998 * 8.3980 * 0.0000 * -2.84819 1.000000 154 O s 0.500000 8.3980 4.1990 -2.84819 1.000000 155 O s 0.624997 8.3980 8.3980 -2.84819 1.000000 156 O s 0.499995 8.3980 12.5969 -2.84819 1.000000 157 O s 0.426206 * 12.5969 * 0.0000 * -2.84819 1.000000 158 O s 0.374999 * 12.5969 * 4.1990 * -2.84819 1.000000 159 O s 0.250000 12.5969 8.3980 -2.84819 1.000000 160 O s 0.624997 * 12.5969 * 12.5969 * -2.84819 1.000000 161 O s 0.102417 * 2.0995 * 0.0000 * -2.84819 1.000000 162 O s 0.156416 * 2.0995 * 4.1990 * -2.84819 1.000000 163 O s 0.250000 * 2.0995 * 8.3980 * -2.84819 1.000000 164 O s 0.843582 * 2.0995 * 12.5969 * -2.84819 1.000000 165 O s 0.038990 * 6.2985 * 0.0000 * -2.84819 1.000000 166 O s 0.073791 6.2985 4.1990 -2.84819 1.000000 167 O s 0.249998 6.2985 8.3980 -2.84819 1.000000 168 O s 0.926206 6.2985 12.5969 -2.84819 1.000000 169 O s 0.961012 * 10.4975 * 0.0000 * -2.84819 1.000000 170 O s 0.926211 10.4975 4.1990 -2.84819 1.000000 171 O s 0.750002 10.4975 8.3980 -2.84819 1.000000 172 O s 0.073791 10.4975 12.5969 -2.84819 1.000000 173 O s 0.897585 * 14.6964 * 0.0000 * -2.84819 1.000000 174 O s 0.843584 * 14.6964 * 4.1990 * -2.84819 1.000000 175 O s 0.750000 * 14.6964 * 8.3980 * -2.84819 1.000000 176 O s 0.156416 * 14.6964 * 12.5969 * -2.84819 1.000000 177 O s 0.147583 * 0.0000 * 2.0995 * -2.84819 1.000000 178 O s 0.211010 * 0.0000 * 6.2985 * -2.84819 1.000000 179 O s 0.788988 * 0.0000 * 10.4975 * -2.84819 1.000000 180 O s 0.852415 * 0.0000 * 14.6964 * -2.84819 1.000000 181 O s 0.093584 * 4.1990 * 2.0995 * -2.84819 1.000000 182 O s 0.176209 4.1990 6.2985 -2.84819 1.000000 183 O s 0.823789 4.1990 10.4975 -2.84819 1.000000 184 O s 0.906416 * 4.1990 * 14.6964 * -2.84819 1.000000 185 O s 0.000000 * 8.3980 * 2.0995 * -2.84819 1.000000 186 O s 0.000002 8.3980 6.2985 -2.84819 1.000000 187 O s 0.999998 8.3980 10.4975 -2.84819 1.000000 188 O s 0.000000 * 8.3980 * 14.6964 * -2.84819 1.000000 189 O s 0.906418 * 12.5969 * 2.0995 * -2.84819 1.000000 190 O s 0.823794 12.5969 6.2985 -2.84819 1.000000 191 O s 0.176209 12.5969 10.4975 -2.84819 1.000000 192 O s 0.093584 * 12.5969 * 14.6964 * -2.84819 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Analytic derivatives to be used Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- Mg c O s Buckingham Buckingham A 1428.5000 eV 0.000 10.000 Buckingham rho 0.29453000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.000 eV 0.000 10.000 Buckingham rho 0.14900000 Ang Buckingham C 27.880000 eV*Ang^6 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 74.920380 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 366.02911596 eV Monopole - monopole (real) = -2924.88443677 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= -2924.88443677 eV -------------------------------------------------------------------------------- Total lattice energy = -2558.85532082 eV -------------------------------------------------------------------------------- Total lattice energy = -246890.4228 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 387 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Minimiser to switch to RFO When gradient norm is less than 0.010000 Dumpfile to be written after every cycle Start of polymer optimisation : Cycle: 0 Energy: -2558.855321 Gnorm: 0.109976 CPU: 0.051 ** Hessian calculated ** Cycle: 1 Energy: -2568.652564 Gnorm: 0.049862 CPU: 0.188 Cycle: 2 Energy: -2568.955278 Gnorm: 0.075246 CPU: 0.245 Cycle: 3 Energy: -2569.167504 Gnorm: 0.067808 CPU: 0.301 ** Hessian calculated ** Cycle: 4 Energy: -2569.656420 Gnorm: 0.053974 CPU: 0.395 Cycle: 5 Energy: -2569.950528 Gnorm: 0.043520 CPU: 0.458 Cycle: 6 Energy: -2570.308273 Gnorm: 0.061153 CPU: 0.526 Cycle: 7 Energy: -2570.966350 Gnorm: 0.059418 CPU: 0.596 Cycle: 8 Energy: -2571.440579 Gnorm: 0.044311 CPU: 0.650 Cycle: 9 Energy: -2571.826748 Gnorm: 0.039224 CPU: 0.722 Cycle: 10 Energy: -2571.985797 Gnorm: 0.030359 CPU: 0.781 Cycle: 11 Energy: -2572.159759 Gnorm: 0.029903 CPU: 0.851 Cycle: 12 Energy: -2572.320090 Gnorm: 0.034120 CPU: 0.922 Cycle: 13 Energy: -2572.595166 Gnorm: 0.037226 CPU: 0.993 ** Hessian calculated ** Cycle: 14 Energy: -2573.579838 Gnorm: 0.014957 CPU: 1.117 Cycle: 15 Energy: -2573.952875 Gnorm: 0.012164 CPU: 1.200 Cycle: 16 Energy: -2574.108721 Gnorm: 0.028444 CPU: 1.260 Cycle: 17 Energy: -2574.269391 Gnorm: 0.027216 CPU: 1.331 Cycle: 18 Energy: -2574.431420 Gnorm: 0.016762 CPU: 1.389 Cycle: 19 Energy: -2574.558717 Gnorm: 0.004140 CPU: 1.460 ** Hessian has wrong structure ** Imaginary eigenvectors = 43 Cycle: 20 Energy: -2574.559296 Gnorm: 0.002275 CPU: 1.655 ** Hessian has required structure Cycle: 21 Energy: -2574.571263 Gnorm: 0.000052 CPU: 1.833 ** Hessian has required structure Cycle: 22 Energy: -2574.571312 Gnorm: 0.000003 CPU: 1.988 ** Hessian has required structure **** Optimisation achieved **** Final energy = -2574.57131187 eV Final Gnorm = 0.00000022 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 398.22493657 eV Monopole - monopole (real) = -2972.79624844 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= -2972.79624844 eV -------------------------------------------------------------------------------- Total lattice energy = -2574.57131187 eV -------------------------------------------------------------------------------- Total lattice energy = -248406.7757 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional/Cartesian coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.065197 0.192895 0.210198 0.000000 2 Mg c 0.077277 0.056628 4.249699 0.000000 3 Mg c 0.061334 0.069583 8.353597 0.000000 4 Mg c 0.965614 0.105938 12.456840 0.000000 5 Mg c 0.052901 4.230977 0.030155 0.000000 6 Mg c 0.107929 4.227849 4.202152 0.000000 7 Mg c 0.249998 4.198980 8.397960 0.000000 8 Mg c 0.898131 4.244220 12.594914 0.000000 9 Mg c 0.992426 8.355973 0.037296 0.000000 10 Mg c 0.000002 8.397960 4.198980 0.000000 11 Mg c 0.124999 8.397960 8.397960 0.000000 12 Mg c 0.999998 8.397960 12.596930 0.000000 13 Mg c 0.927146 12.465045 0.023817 0.000000 14 Mg c 0.883073 12.565838 4.180355 0.000000 15 Mg c 0.750002 12.596930 8.397960 0.000000 16 Mg c 0.110622 12.456310 12.774734 0.000000 17 Mg c 0.072219 2.174952 2.173475 0.000000 18 Mg c 0.112195 2.126522 6.319553 0.000000 19 Mg c 0.938339 2.194402 10.434135 0.000000 20 Mg c 0.951601 2.170059 14.586621 0.000000 21 Mg c 0.043431 6.296007 2.112074 0.000000 22 Mg c 0.124999 6.298470 6.298470 0.000000 23 Mg c 0.874996 6.298470 10.497450 0.000000 24 Mg c 0.959665 6.265932 14.680361 0.000000 25 Mg c 0.945857 10.446832 2.114280 0.000000 26 Mg c 0.875004 10.497450 6.298470 0.000000 27 Mg c 0.124999 10.497450 10.497450 0.000000 28 Mg c 0.054999 10.334669 14.739311 0.000000 29 Mg c 0.897886 14.589712 2.086474 0.000000 30 Mg c 0.828854 14.639967 6.195507 0.000000 31 Mg c 0.135189 14.513298 10.956310 0.000000 32 Mg c 0.098003 14.317957 14.898753 0.000000 33 Mg c 0.570372 0.087641 2.195652 0.000000 34 Mg c 0.579554 0.020943 6.297846 0.000000 35 Mg c 0.481112 0.119097 10.416937 0.000000 36 Mg c 0.460891 0.192374 14.439646 0.000000 37 Mg c 0.570930 4.232115 2.116049 0.000000 38 Mg c 0.676204 4.198980 6.298470 0.000000 39 Mg c 0.323787 4.198980 10.497450 0.000000 40 Mg c 0.437477 4.216957 14.677258 0.000000 41 Mg c 0.495108 8.371271 2.123626 0.000000 42 Mg c 0.500000 8.397960 6.298470 0.000000 43 Mg c 0.499995 8.397960 10.497450 0.000000 44 Mg c 0.507935 8.318271 14.661762 0.000000 45 Mg c 0.412675 12.505973 2.112046 0.000000 46 Mg c 0.323792 12.596930 6.298470 0.000000 47 Mg c 0.676207 12.596930 10.497450 0.000000 48 Mg c 0.586584 12.343122 14.864646 0.000000 49 Mg c 0.562027 2.175484 0.079608 0.000000 50 Mg c 0.589550 2.149348 4.243730 0.000000 51 Mg c 0.609841 2.117344 8.334444 0.000000 52 Mg c 0.444066 2.199261 12.484793 0.000000 53 Mg c 0.528674 6.291891 0.028079 0.000000 54 Mg c 0.573789 6.298470 4.198980 0.000000 55 Mg c 0.749996 6.298470 8.397960 0.000000 56 Mg c 0.426204 6.298470 12.596930 0.000000 57 Mg c 0.455450 10.411916 0.028537 0.000000 58 Mg c 0.426206 10.497450 4.198980 0.000000 59 Mg c 0.250000 10.497450 8.397960 0.000000 60 Mg c 0.573789 10.497450 12.596930 0.000000 61 Mg c 0.412510 14.449607 0.104477 0.000000 62 Mg c 0.370323 14.631370 4.137123 0.000000 63 Mg c 0.296989 14.561012 8.152816 0.000000 64 Mg c 0.613538 14.487489 12.909237 0.000000 65 O c 0.572240 2.174970 2.174532 0.000000 66 O c 0.612280 2.125478 6.310697 0.000000 67 O c 0.437623 2.196277 10.412082 0.000000 68 O c 0.451554 2.179063 14.617940 0.000000 69 O c 0.543558 6.297940 2.113281 0.000000 70 O c 0.624997 6.298470 6.298470 0.000000 71 O c 0.374994 6.298470 10.497450 0.000000 72 O c 0.459500 6.267391 14.710301 0.000000 73 O c 0.445734 10.443585 2.115442 0.000000 74 O c 0.375001 10.497450 6.298470 0.000000 75 O c 0.624997 10.497450 10.497450 0.000000 76 O c 0.555256 10.333339 14.763391 0.000000 77 O c 0.397926 14.623842 2.095998 0.000000 78 O c 0.328916 14.678105 6.178461 0.000000 79 O c 0.635739 14.556310 10.919816 0.000000 80 O c 0.598124 14.355750 14.930801 0.000000 81 O c 0.565219 0.155342 0.173940 0.000000 82 O c 0.577314 0.026032 4.247123 0.000000 83 O c 0.561716 0.034882 8.358916 0.000000 84 O c 0.465518 0.074800 12.446996 0.000000 85 O c 0.553067 4.229839 -0.000889 0.000000 86 O c 0.608047 4.228337 4.203398 0.000000 87 O c 0.749996 4.198980 8.397960 0.000000 88 O c 0.397566 4.245016 12.591145 0.000000 89 O c 0.492445 8.354983 0.007786 0.000000 90 O c 0.500000 8.397960 4.198980 0.000000 91 O c 0.624997 8.397960 8.397960 0.000000 92 O c 0.499995 8.397960 12.596930 0.000000 93 O c 0.427112 12.454450 -0.009134 0.000000 94 O c 0.383162 12.562195 4.185962 0.000000 95 O c 0.250000 12.596930 8.397960 0.000000 96 O c 0.610900 12.459299 12.756391 0.000000 97 O c 0.062067 2.185055 0.046841 0.000000 98 O c 0.089539 2.149349 4.246855 0.000000 99 O c 0.110337 2.128133 8.356306 0.000000 100 O c 0.944113 2.198804 12.489055 0.000000 101 O c 0.028756 6.292920 -0.002476 0.000000 102 O c 0.073791 6.298470 4.198980 0.000000 103 O c 0.249998 6.298470 8.397960 0.000000 104 O c 0.926206 6.298470 12.596930 0.000000 105 O c 0.955280 10.412491 -0.001944 0.000000 106 O c 0.926211 10.497450 4.198980 0.000000 107 O c 0.750002 10.497450 8.397960 0.000000 108 O c 0.073791 10.497450 12.596930 0.000000 109 O c 0.912509 14.486522 0.067152 0.000000 110 O c 0.870348 14.664072 4.138579 0.000000 111 O c 0.796252 14.598416 8.194882 0.000000 112 O c 0.113438 14.527166 12.918427 0.000000 113 O c 0.070396 0.055735 2.205767 0.000000 114 O c 0.079753 -0.007452 6.299083 0.000000 115 O c 0.980516 0.090591 10.413421 0.000000 116 O c 0.960843 0.153273 14.475738 0.000000 117 O c 0.071095 4.233241 2.116792 0.000000 118 O c 0.176209 4.198980 6.298470 0.000000 119 O c 0.823789 4.198980 10.497450 0.000000 120 O c 0.937247 4.214969 14.709244 0.000000 121 O c 0.995098 8.370937 2.124007 0.000000 122 O c 0.000002 8.397960 6.298470 0.000000 123 O c 0.999998 8.397960 10.497450 0.000000 124 O c 0.007957 8.313534 14.691791 0.000000 125 O c 0.912654 12.505760 2.112542 0.000000 126 O c 0.823794 12.596930 6.298470 0.000000 127 O c 0.176209 12.596930 10.497450 0.000000 128 O c 0.086602 12.333913 14.902479 0.000000 129 O s 0.572305 2.177306 2.176101 0.000000 130 O s 0.612357 2.126973 6.315386 0.000000 131 O s 0.437955 2.197710 10.424104 0.000000 132 O s 0.451428 2.174209 14.594503 0.000000 133 O s 0.543520 6.296414 2.112996 0.000000 134 O s 0.624997 6.298470 6.298470 0.000000 135 O s 0.374994 6.298470 10.497450 0.000000 136 O s 0.459507 6.266663 14.686907 0.000000 137 O s 0.445770 10.445453 2.115524 0.000000 138 O s 0.375001 10.497450 6.298470 0.000000 139 O s 0.624997 10.497450 10.497450 0.000000 140 O s 0.555209 10.336002 14.745286 0.000000 141 O s 0.397912 14.598605 2.091167 0.000000 142 O s 0.328897 14.650010 6.187678 0.000000 143 O s 0.635873 14.522702 10.948430 0.000000 144 O s 0.598197 14.325094 14.898686 0.000000 145 O s 0.565253 0.186028 0.204143 0.000000 146 O s 0.577371 0.048722 4.247348 0.000000 147 O s 0.561515 0.060217 8.355803 0.000000 148 O s 0.465464 0.099186 12.451568 0.000000 149 O s 0.553061 4.229073 0.022932 0.000000 150 O s 0.607720 4.228524 4.201832 0.000000 151 O s 0.749996 4.198980 8.397960 0.000000 152 O s 0.398159 4.244397 12.592146 0.000000 153 O s 0.492455 8.355704 0.030850 0.000000 154 O s 0.500000 8.397960 4.198980 0.000000 155 O s 0.624997 8.397960 8.397960 0.000000 156 O s 0.499995 8.397960 12.596930 0.000000 157 O s 0.427140 12.460348 0.015382 0.000000 158 O s 0.383308 12.562345 4.181164 0.000000 159 O s 0.250000 12.596930 8.397960 0.000000 160 O s 0.610422 12.451802 12.766209 0.000000 161 O s 0.062086 2.179659 0.071102 0.000000 162 O s 0.089684 2.150448 4.246268 0.000000 163 O s 0.109802 2.121052 8.341967 0.000000 164 O s 0.943766 2.201747 12.486037 0.000000 165 O s 0.028755 6.292460 0.021038 0.000000 166 O s 0.073791 6.298470 4.198980 0.000000 167 O s 0.249998 6.298470 8.397960 0.000000 168 O s 0.926206 6.298470 12.596930 0.000000 169 O s 0.955276 10.413507 0.021387 0.000000 170 O s 0.926211 10.497450 4.198980 0.000000 171 O s 0.750002 10.497450 8.397960 0.000000 172 O s 0.073791 10.497450 12.596930 0.000000 173 O s 0.912510 14.456435 0.098127 0.000000 174 O s 0.870302 14.638802 4.138203 0.000000 175 O s 0.796156 14.567123 8.164147 0.000000 176 O s 0.113554 14.497058 12.912806 0.000000 177 O s 0.070431 0.080371 2.200493 0.000000 178 O s 0.079784 0.015194 6.298562 0.000000 179 O s 0.980804 0.113410 10.418134 0.000000 180 O s 0.960764 0.184520 14.445418 0.000000 181 O s 0.070995 4.232410 2.117040 0.000000 182 O s 0.176209 4.198980 6.298470 0.000000 183 O s 0.823789 4.198980 10.497450 0.000000 184 O s 0.937362 4.214965 14.685045 0.000000 185 O s 0.995116 8.370977 2.124720 0.000000 186 O s 0.000002 8.397960 6.298470 0.000000 187 O s 0.999998 8.397960 10.497450 0.000000 188 O s 0.007919 8.317154 14.668210 0.000000 189 O s 0.912704 12.504215 2.113691 0.000000 190 O s 0.823794 12.596930 6.298470 0.000000 191 O s 0.176209 12.596930 10.497450 0.000000 192 O s 0.086492 12.338631 14.878473 0.000000 -------------------------------------------------------------------------------- Final Cartesian polymer vector (Angstroms) : 4.198998 0.000000 0.000000 Final polymer cell parameter and derivative : -------------------------------------------------------------------------------- a 4.198998 Angstrom dE/de1(xx) 0.000000 eV/strain -------------------------------------------------------------------------------- Final internal/Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic a y z Radius Label (eV) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 -0.000000 0.000000 0.000000 2 Mg c 0.000004 -0.000001 0.000027 0.000000 3 Mg c 0.000002 -0.000000 0.000001 0.000000 4 Mg c 0.000012 0.000000 0.000001 0.000000 5 Mg c 0.000000 -0.000000 -0.000000 0.000000 6 Mg c 0.000001 0.000000 -0.000001 0.000000 7 Mg c 0.000000 0.000000 0.000000 0.000000 8 Mg c 0.000006 -0.000000 0.000011 0.000000 9 Mg c 0.000000 -0.000000 0.000000 0.000000 10 Mg c 0.000000 0.000000 0.000000 0.000000 11 Mg c 0.000000 0.000000 0.000000 0.000000 12 Mg c 0.000000 0.000000 0.000000 0.000000 13 Mg c -0.000000 -0.000000 -0.000000 0.000000 14 Mg c 0.000000 -0.000000 -0.000000 0.000000 15 Mg c 0.000000 0.000000 0.000000 0.000000 16 Mg c 0.000005 -0.000000 -0.000001 0.000000 17 Mg c 0.000001 0.000000 -0.000001 0.000000 18 Mg c 0.000006 0.000001 -0.000008 0.000000 19 Mg c 0.000003 -0.000002 0.000011 0.000000 20 Mg c 0.000006 0.000000 0.000002 0.000000 21 Mg c 0.000000 0.000000 -0.000000 0.000000 22 Mg c 0.000000 0.000000 0.000000 0.000000 23 Mg c 0.000000 0.000000 0.000000 0.000000 24 Mg c 0.000001 -0.000002 0.000000 0.000000 25 Mg c -0.000000 -0.000000 -0.000000 0.000000 26 Mg c 0.000000 0.000000 0.000000 0.000000 27 Mg c 0.000000 0.000000 0.000000 0.000000 28 Mg c 0.000001 -0.000000 0.000000 0.000000 29 Mg c 0.000000 -0.000000 -0.000001 0.000000 30 Mg c 0.000000 -0.000000 -0.000001 0.000000 31 Mg c -0.000016 0.000001 -0.000002 0.000000 32 Mg c -0.000001 -0.000001 0.000000 0.000000 33 Mg c -0.000001 -0.000000 -0.000005 0.000000 34 Mg c -0.000009 -0.000000 -0.000026 0.000000 35 Mg c -0.000005 0.000004 -0.000007 0.000000 36 Mg c -0.000000 -0.000002 -0.000000 0.000000 37 Mg c -0.000001 0.000000 -0.000000 0.000000 38 Mg c 0.000000 0.000000 0.000000 0.000000 39 Mg c 0.000000 0.000000 0.000000 0.000000 40 Mg c -0.000004 0.000000 0.000000 0.000000 41 Mg c -0.000000 0.000000 -0.000000 0.000000 42 Mg c 0.000000 0.000000 0.000000 0.000000 43 Mg c 0.000000 0.000000 0.000000 0.000000 44 Mg c 0.000001 0.000000 -0.000000 0.000000 45 Mg c 0.000000 -0.000000 -0.000000 0.000000 46 Mg c 0.000000 0.000000 0.000000 0.000000 47 Mg c 0.000000 0.000000 0.000000 0.000000 48 Mg c -0.000003 -0.000001 0.000001 0.000000 49 Mg c -0.000000 -0.000000 -0.000000 0.000000 50 Mg c -0.000005 0.000000 0.000001 0.000000 51 Mg c 0.000016 0.000007 -0.000004 0.000000 52 Mg c -0.000009 -0.000001 -0.000015 0.000000 53 Mg c -0.000001 -0.000000 0.000000 0.000000 54 Mg c 0.000000 0.000000 0.000000 0.000000 55 Mg c 0.000000 0.000000 0.000000 0.000000 56 Mg c 0.000000 0.000000 0.000000 0.000000 57 Mg c -0.000000 -0.000000 -0.000000 0.000000 58 Mg c 0.000000 0.000000 0.000000 0.000000 59 Mg c 0.000000 0.000000 0.000000 0.000000 60 Mg c 0.000000 0.000000 0.000000 0.000000 61 Mg c 0.000000 -0.000000 -0.000000 0.000000 62 Mg c 0.000001 0.000000 -0.000001 0.000000 63 Mg c 0.000010 -0.000000 0.000003 0.000000 64 Mg c -0.000001 0.000004 0.000001 0.000000 65 O c -0.000001 -0.000000 -0.000000 0.000000 66 O c -0.000007 0.000000 -0.000003 0.000000 67 O c -0.000006 0.000000 0.000004 0.000000 68 O c -0.000004 -0.000002 0.000000 0.000000 69 O c -0.000000 -0.000000 0.000000 0.000000 70 O c 0.000000 0.000000 0.000000 0.000000 71 O c 0.000000 0.000000 0.000000 0.000000 72 O c -0.000001 -0.000002 -0.000001 0.000000 73 O c 0.000000 -0.000000 0.000000 0.000000 74 O c 0.000000 0.000000 0.000000 0.000000 75 O c 0.000000 0.000000 0.000000 0.000000 76 O c -0.000001 -0.000000 -0.000000 0.000000 77 O c -0.000000 -0.000000 -0.000000 0.000000 78 O c -0.000001 -0.000001 -0.000000 0.000000 79 O c 0.000009 -0.000002 0.000002 0.000000 80 O c 0.000000 -0.000001 0.000001 0.000000 81 O c 0.000000 -0.000000 0.000000 0.000000 82 O c -0.000003 -0.000001 0.000008 0.000000 83 O c -0.000002 -0.000002 -0.000002 0.000000 84 O c -0.000006 -0.000001 0.000000 0.000000 85 O c -0.000000 -0.000000 -0.000000 0.000000 86 O c -0.000002 0.000000 0.000001 0.000000 87 O c 0.000000 0.000000 0.000000 0.000000 88 O c -0.000003 0.000000 0.000004 0.000000 89 O c -0.000000 -0.000000 0.000000 0.000000 90 O c 0.000000 0.000000 0.000000 0.000000 91 O c 0.000000 0.000000 0.000000 0.000000 92 O c 0.000000 0.000000 0.000000 0.000000 93 O c -0.000000 -0.000000 -0.000000 0.000000 94 O c 0.000000 0.000000 0.000000 0.000000 95 O c 0.000000 0.000000 0.000000 0.000000 96 O c -0.000004 -0.000001 -0.000000 0.000000 97 O c -0.000000 -0.000000 0.000000 0.000000 98 O c 0.000002 -0.000001 -0.000000 0.000000 99 O c 0.000007 0.000003 -0.000001 0.000000 100 O c 0.000007 -0.000001 -0.000003 0.000000 101 O c 0.000000 -0.000000 -0.000000 0.000000 102 O c 0.000000 0.000000 0.000000 0.000000 103 O c 0.000000 0.000000 0.000000 0.000000 104 O c 0.000000 0.000000 0.000000 0.000000 105 O c -0.000000 -0.000000 -0.000000 0.000000 106 O c 0.000000 0.000000 0.000000 0.000000 107 O c 0.000000 0.000000 0.000000 0.000000 108 O c 0.000000 0.000000 0.000000 0.000000 109 O c -0.000000 -0.000000 -0.000000 0.000000 110 O c -0.000001 -0.000000 -0.000000 0.000000 111 O c -0.000008 -0.000002 -0.000003 0.000000 112 O c 0.000003 -0.000001 0.000001 0.000000 113 O c -0.000000 -0.000000 -0.000002 0.000000 114 O c 0.000005 0.000001 -0.000008 0.000000 115 O c 0.000000 0.000002 0.000001 0.000000 116 O c -0.000001 -0.000002 -0.000002 0.000000 117 O c 0.000000 0.000000 -0.000000 0.000000 118 O c 0.000000 0.000000 0.000000 0.000000 119 O c 0.000000 0.000000 0.000000 0.000000 120 O c 0.000006 -0.000000 -0.000000 0.000000 121 O c -0.000000 -0.000000 0.000000 0.000000 122 O c 0.000000 0.000000 0.000000 0.000000 123 O c 0.000000 0.000000 0.000000 0.000000 124 O c -0.000001 -0.000000 -0.000001 0.000000 125 O c -0.000000 0.000000 -0.000000 0.000000 126 O c 0.000000 0.000000 0.000000 0.000000 127 O c 0.000000 0.000000 0.000000 0.000000 128 O c 0.000002 0.000001 0.000000 0.000000 129 O s 0.000002 0.000000 -0.000001 0.000000 130 O s 0.000013 0.000001 0.000001 0.000000 131 O s 0.000008 -0.000002 0.000001 0.000000 132 O s 0.000010 0.000001 0.000003 0.000000 133 O s 0.000001 -0.000000 0.000000 0.000000 134 O s 0.000000 0.000000 0.000000 0.000000 135 O s 0.000000 0.000000 0.000000 0.000000 136 O s 0.000002 -0.000000 0.000001 0.000000 137 O s -0.000000 -0.000000 -0.000000 0.000000 138 O s 0.000000 0.000000 0.000000 0.000000 139 O s 0.000000 0.000000 0.000000 0.000000 140 O s 0.000001 0.000000 0.000001 0.000000 141 O s -0.000000 -0.000000 -0.000000 0.000000 142 O s 0.000001 0.000001 -0.000000 0.000000 143 O s -0.000024 0.000002 -0.000002 0.000000 144 O s -0.000002 -0.000001 0.000000 0.000000 145 O s -0.000000 0.000000 -0.000000 0.000000 146 O s 0.000007 0.000000 0.000023 0.000000 147 O s 0.000005 0.000003 -0.000002 0.000000 148 O s 0.000010 0.000000 0.000001 0.000000 149 O s 0.000000 -0.000000 0.000000 0.000000 150 O s 0.000003 0.000000 -0.000001 0.000000 151 O s 0.000000 0.000000 0.000000 0.000000 152 O s 0.000008 0.000000 0.000006 0.000000 153 O s 0.000000 -0.000000 0.000000 0.000000 154 O s 0.000000 0.000000 0.000000 0.000000 155 O s 0.000000 0.000000 0.000000 0.000000 156 O s 0.000000 0.000000 0.000000 0.000000 157 O s 0.000000 -0.000000 -0.000000 0.000000 158 O s 0.000001 -0.000001 -0.000000 0.000000 159 O s 0.000000 0.000000 0.000000 0.000000 160 O s 0.000006 -0.000003 0.000000 0.000000 161 O s -0.000000 -0.000000 0.000000 0.000000 162 O s -0.000005 0.000001 -0.000002 0.000000 163 O s 0.000014 0.000001 0.000003 0.000000 164 O s -0.000018 -0.000001 -0.000005 0.000000 165 O s -0.000001 -0.000000 0.000000 0.000000 166 O s 0.000000 0.000000 0.000000 0.000000 167 O s 0.000000 0.000000 0.000000 0.000000 168 O s 0.000000 0.000000 0.000000 0.000000 169 O s 0.000000 -0.000000 0.000000 0.000000 170 O s 0.000000 0.000000 0.000000 0.000000 171 O s 0.000000 0.000000 0.000000 0.000000 172 O s 0.000000 0.000000 0.000000 0.000000 173 O s 0.000000 -0.000000 -0.000000 0.000000 174 O s 0.000002 0.000000 0.000000 0.000000 175 O s 0.000017 0.000003 0.000005 0.000000 176 O s -0.000004 0.000002 0.000000 0.000000 177 O s -0.000001 0.000000 -0.000005 0.000000 178 O s -0.000012 -0.000001 -0.000014 0.000000 179 O s -0.000007 0.000001 -0.000004 0.000000 180 O s 0.000001 -0.000001 0.000000 0.000000 181 O s -0.000001 -0.000000 0.000000 0.000000 182 O s 0.000000 0.000000 0.000000 0.000000 183 O s 0.000000 0.000000 0.000000 0.000000 184 O s -0.000007 -0.000001 0.000002 0.000000 185 O s 0.000000 -0.000000 -0.000000 0.000000 186 O s 0.000000 0.000000 0.000000 0.000000 187 O s 0.000000 0.000000 0.000000 0.000000 188 O s 0.000003 0.000001 0.000001 0.000000 189 O s 0.000001 -0.000000 0.000000 0.000000 190 O s 0.000000 0.000000 0.000000 0.000000 191 O s 0.000000 0.000000 0.000000 0.000000 192 O s -0.000004 -0.000002 0.000001 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000024 0.000007 0.000027 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 2.1516 seconds Peak dynamic memory used = 5.43 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 1.7333 Calculation and manipulation of Hessian matrix 0.3777 Calculation of matrix inversion 0.0427 -------------------------------------------------------------------------------- Total CPU time 2.1516 -------------------------------------------------------------------------------- Dump file written as example32.grs Job Finished at 15:39.01 28th July 2019