******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.1.1 * Last modified = 24th November 2018 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * compare - compare initial and final structures * ******************************************************************************** Job Started at 17:05.54 19th March 2019 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : lowEnergy * ******************************************************************************** Formula = F16O32Li32Mn16 Number of irreducible atoms/shells = 144 Total number atoms/shells = 144 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 12.325600 0.000000 0.000000 -0.025714 8.707572 0.000000 -0.014762 0.005104 8.308245 Cell parameters (Angstroms/Degrees): a = 12.3256 alpha = 89.9645 b = 8.7076 beta = 90.1018 c = 8.3083 gamma = 90.1692 Initial cell volume = 891.691151 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 F c 0.831710 0.742709 0.252959 1.38000 1.000000 2 F c 0.175769 * 0.725798 * 0.749743 * 1.38000 1.000000 3 F c 0.174745 * 0.719503 * 0.250649 * 1.38000 1.000000 4 F c 0.497621 * 0.506829 * 0.485289 * 1.38000 1.000000 5 F c 0.169396 * 0.519550 * 0.994076 * 1.38000 1.000000 6 F c 0.492620 * 0.755663 * 0.251362 * 1.38000 1.000000 7 F c 0.494442 * 0.003111 * 0.997205 * 1.38000 1.000000 8 F c 0.665081 * 0.248588 * 0.014766 * 1.38000 1.000000 9 F c 0.003744 * 0.995065 * 0.748230 * 1.38000 1.000000 10 F c 0.994500 * 0.022490 * 0.250997 * 1.38000 1.000000 11 F c 0.507537 * 0.000754 * 0.503146 * 1.38000 1.000000 12 F c 0.829291 * 0.524228 * 0.502991 * 1.38000 1.000000 13 F c 0.829054 * 0.759152 * 0.747349 * 1.38000 1.000000 14 F c 0.172338 * 0.522712 * 0.506777 * 1.38000 1.000000 15 F c 0.656084 * 0.010071 * 0.754033 * 1.38000 1.000000 16 F c 0.499405 * 0.504949 * 0.015361 * 1.38000 1.000000 17 O c 0.666532 * 0.256982 * 0.482442 * 0.23900 1.000000 18 O c 0.004260 * 0.259524 * 0.512484 * 0.23900 1.000000 19 O c 0.832083 * 0.992722 * 0.012495 * 0.23900 1.000000 20 O c 0.168469 * 0.988881 * 0.002462 * 0.23900 1.000000 21 O c 0.336165 * 0.031683 * 0.265078 * 0.23900 1.000000 22 O c 0.838204 * 0.256836 * 0.249569 * 0.23900 1.000000 23 O c 0.015044 * 0.749419 * 0.494948 * 0.23900 1.000000 24 O c 0.331093 * 0.244858 * 0.488809 * 0.23900 1.000000 25 O c 0.156515 * 0.255187 * 0.236338 * 0.23900 1.000000 26 O c 0.497849 * 0.265135 * 0.753788 * 0.23900 1.000000 27 O c 0.646196 * 0.751492 * 0.496480 * 0.23900 1.000000 28 O c 0.979290 * 0.501475 * 0.751100 * 0.23900 1.000000 29 O c 0.668723 * 0.030172 * 0.249439 * 0.23900 1.000000 30 O c 0.334230 * 0.751304 * 0.001663 * 0.23900 1.000000 31 O c 0.504640 * 0.252001 * 0.248345 * 0.23900 1.000000 32 O c 0.496262 * 0.714387 * 0.750279 * 0.23900 1.000000 33 O c 0.171595 * 0.255924 * 0.763450 * 0.23900 1.000000 34 O c 0.986735 * 0.488319 * 0.247841 * 0.23900 1.000000 35 O c 0.335631 * 0.777130 * 0.499794 * 0.23900 1.000000 36 O c 0.641833 * 0.756308 * 0.005443 * 0.23900 1.000000 37 O c 0.346804 * 0.477432 * 0.747835 * 0.23900 1.000000 38 O c 0.676973 * 0.479761 * 0.247034 * 0.23900 1.000000 39 O c 0.162649 * 0.983485 * 0.496202 * 0.23900 1.000000 40 O c 0.665526 * 0.493086 * 0.750307 * 0.23900 1.000000 41 O c 0.832519 * 0.992034 * 0.486980 * 0.23900 1.000000 42 O c 0.337948 * 0.033139 * 0.728813 * 0.23900 1.000000 43 O c 0.010478 * 0.247691 * 0.982529 * 0.23900 1.000000 44 O c 0.322319 * 0.248546 * 0.012652 * 0.23900 1.000000 45 O c 0.017363 * 0.754670 * 0.005146 * 0.23900 1.000000 46 O c 0.829582 * 0.522961 * 0.997065 * 0.23900 1.000000 47 O c 0.333862 * 0.475977 * 0.252548 * 0.23900 1.000000 48 O c 0.836620 * 0.246467 * 0.749883 * 0.23900 1.000000 49 Li c 0.998807 * 0.511818 * 0.507652 * 1.00000 1.000000 50 Li c 0.172511 * 0.012639 * 0.750488 * 1.00000 1.000000 51 Li c 0.005097 * 0.719666 * 0.249211 * 1.00000 1.000000 52 Li c 0.159897 * 0.227213 * 0.500098 * 1.00000 1.000000 53 Li c 0.999590 * 0.729937 * 0.750441 * 1.00000 1.000000 54 Li c 0.328705 * 0.997953 * 0.013271 * 1.00000 1.000000 55 Li c 0.175995 * 0.494748 * 0.750230 * 1.00000 1.000000 56 Li c 0.504786 * 0.243267 * 0.004007 * 1.00000 1.000000 57 Li c 0.501211 * 0.022868 * 0.245514 * 1.00000 1.000000 58 Li c 0.330676 * 0.498995 * 0.012573 * 1.00000 1.000000 59 Li c 0.508314 * 0.250172 * 0.495227 * 1.00000 1.000000 60 Li c 0.501111 * 0.035771 * 0.754314 * 1.00000 1.000000 61 Li c 0.329925 * 0.480947 * 0.490459 * 1.00000 1.000000 62 Li c 0.669015 * 0.503575 * 0.495675 * 1.00000 1.000000 63 Li c 0.495933 * 0.478281 * 0.248755 * 1.00000 1.000000 64 Li c 0.335631 * 0.724391 * 0.753027 * 1.00000 1.000000 65 Li c 0.996869 * 0.522294 * 0.992738 * 1.00000 1.000000 66 Li c 0.001863 * 0.981941 * 0.997796 * 1.00000 1.000000 67 Li c 0.669377 * 0.982700 * 0.008362 * 1.00000 1.000000 68 Li c 0.669720 * 0.992700 * 0.489724 * 1.00000 1.000000 69 Li c 0.834742 * 0.228138 * 0.995139 * 1.00000 1.000000 70 Li c 0.174383 * 0.489487 * 0.251195 * 1.00000 1.000000 71 Li c 0.000479 * 0.983355 * 0.501765 * 1.00000 1.000000 72 Li c 0.666027 * 0.256369 * 0.727090 * 1.00000 1.000000 73 Li c 0.831577 * 0.226971 * 0.504374 * 1.00000 1.000000 74 Li c 0.334551 * 0.710958 * 0.248166 * 1.00000 1.000000 75 Li c 0.669248 * 0.526522 * 0.003886 * 1.00000 1.000000 76 Li c 0.659656 * 0.737070 * 0.251434 * 1.00000 1.000000 77 Li c 0.847213 * 0.757851 * 0.999134 * 1.00000 1.000000 78 Li c 0.841339 * 0.762058 * 0.500424 * 1.00000 1.000000 79 Li c 0.172516 * 0.016342 * 0.249565 * 1.00000 1.000000 80 Li c 0.661822 * 0.733689 * 0.749642 * 1.00000 1.000000 81 Mn c 0.830906 * 0.491644 * 0.232611 * 3.00000 1.000000 82 Mn c 0.825672 * 0.486199 * 0.767318 * 3.00000 1.000000 83 Mn c 0.824855 * 0.001353 * 0.249609 * 3.00000 1.000000 84 Mn c 0.999003 * 0.265713 * 0.260594 * 3.00000 1.000000 85 Mn c 0.336842 * 0.254346 * 0.748694 * 3.00000 1.000000 86 Mn c 0.505693 * 0.485980 * 0.752641 * 3.00000 1.000000 87 Mn c 0.662380 * 0.253402 * 0.263079 * 3.00000 1.000000 88 Mn c 0.169534 * 0.769512 * 0.000722 * 3.00000 1.000000 89 Mn c 0.002436 * 0.264346 * 0.742183 * 3.00000 1.000000 90 Mn c 0.498484 * 0.754480 * 0.510561 * 3.00000 1.000000 91 Mn c 0.493335 * 0.758199 * 0.990047 * 3.00000 1.000000 92 Mn c 0.165022 * 0.764549 * 0.499521 * 3.00000 1.000000 93 Mn c 0.338078 * 0.258134 * 0.251003 * 3.00000 1.000000 94 Mn c 0.328785 * 0.015124 * 0.495751 * 3.00000 1.000000 95 Mn c 0.164515 * 0.233343 * 0.999950 * 3.00000 1.000000 96 Mn c 0.828547 * 0.006832 * 0.750167 * 3.00000 1.000000 97 F s 0.831710 * 0.742709 * 0.252959 * -2.38000 1.000000 98 F s 0.175769 * 0.725798 * 0.749743 * -2.38000 1.000000 99 F s 0.174745 * 0.719503 * 0.250649 * -2.38000 1.000000 100 F s 0.497621 * 0.506829 * 0.485289 * -2.38000 1.000000 101 F s 0.169396 * 0.519550 * 0.994076 * -2.38000 1.000000 102 F s 0.492620 * 0.755663 * 0.251362 * -2.38000 1.000000 103 F s 0.494442 * 0.003111 * 0.997205 * -2.38000 1.000000 104 F s 0.665081 * 0.248588 * 0.014766 * -2.38000 1.000000 105 F s 0.003744 * 0.995065 * 0.748230 * -2.38000 1.000000 106 F s 0.994500 * 0.022490 * 0.250997 * -2.38000 1.000000 107 F s 0.507537 * 0.000754 * 0.503146 * -2.38000 1.000000 108 F s 0.829291 * 0.524228 * 0.502991 * -2.38000 1.000000 109 F s 0.829054 * 0.759152 * 0.747349 * -2.38000 1.000000 110 F s 0.172338 * 0.522712 * 0.506777 * -2.38000 1.000000 111 F s 0.656084 * 0.010071 * 0.754033 * -2.38000 1.000000 112 F s 0.499405 * 0.504949 * 0.015361 * -2.38000 1.000000 113 O s 0.666532 * 0.256982 * 0.482442 * -2.23900 1.000000 114 O s 0.004260 * 0.259524 * 0.512484 * -2.23900 1.000000 115 O s 0.832083 * 0.992722 * 0.012495 * -2.23900 1.000000 116 O s 0.168469 * 0.988881 * 0.002462 * -2.23900 1.000000 117 O s 0.336165 * 0.031683 * 0.265078 * -2.23900 1.000000 118 O s 0.838204 * 0.256836 * 0.249569 * -2.23900 1.000000 119 O s 0.015044 * 0.749419 * 0.494948 * -2.23900 1.000000 120 O s 0.331093 * 0.244858 * 0.488809 * -2.23900 1.000000 121 O s 0.156515 * 0.255187 * 0.236338 * -2.23900 1.000000 122 O s 0.497849 * 0.265135 * 0.753788 * -2.23900 1.000000 123 O s 0.646196 * 0.751492 * 0.496480 * -2.23900 1.000000 124 O s 0.979290 * 0.501475 * 0.751100 * -2.23900 1.000000 125 O s 0.668723 * 0.030172 * 0.249439 * -2.23900 1.000000 126 O s 0.334230 * 0.751304 * 0.001663 * -2.23900 1.000000 127 O s 0.504640 * 0.252001 * 0.248345 * -2.23900 1.000000 128 O s 0.496262 * 0.714387 * 0.750279 * -2.23900 1.000000 129 O s 0.171595 * 0.255924 * 0.763450 * -2.23900 1.000000 130 O s 0.986735 * 0.488319 * 0.247841 * -2.23900 1.000000 131 O s 0.335631 * 0.777130 * 0.499794 * -2.23900 1.000000 132 O s 0.641833 * 0.756308 * 0.005443 * -2.23900 1.000000 133 O s 0.346804 * 0.477432 * 0.747835 * -2.23900 1.000000 134 O s 0.676973 * 0.479761 * 0.247034 * -2.23900 1.000000 135 O s 0.162649 * 0.983485 * 0.496202 * -2.23900 1.000000 136 O s 0.665526 * 0.493086 * 0.750307 * -2.23900 1.000000 137 O s 0.832519 * 0.992034 * 0.486980 * -2.23900 1.000000 138 O s 0.337948 * 0.033139 * 0.728813 * -2.23900 1.000000 139 O s 0.010478 * 0.247691 * 0.982529 * -2.23900 1.000000 140 O s 0.322319 * 0.248546 * 0.012652 * -2.23900 1.000000 141 O s 0.017363 * 0.754670 * 0.005146 * -2.23900 1.000000 142 O s 0.829582 * 0.522961 * 0.997065 * -2.23900 1.000000 143 O s 0.333862 * 0.475977 * 0.252548 * -2.23900 1.000000 144 O s 0.836620 * 0.246467 * 0.749883 * -2.23900 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 -------------------------------------------------------------------------------- Li Core 3 6.94 1.000000 0.680 0.000 1.800 Mn Core 25 54.94 3.000000 1.350 0.000 2.010 F Core 9 19.00 1.380000 0.710 0.000 1.300 F Shell 9 0.00 -2.380000 0.710 0.000 1.300 O Core 8 16.00 0.239000 0.730 0.000 1.360 O Shell 8 0.00 -2.239000 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 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 -------------------------------------------------------------------------------- F c F s Spring (c-s) Spring k 2 101.20000 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 42.000000 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- Li c O s Buckingham Buckingham A 632.10180 eV 0.000 12.000 Buckingham rho 0.29060000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.700 eV 0.000 12.000 Buckingham rho 0.14900000 Ang Buckingham C 46.811900 eV*Ang^6 -------------------------------------------------------------------------------- O s F s Buckingham Buckingham A 194.09220 eV 0.000 12.000 Buckingham rho 0.12120000 Ang Buckingham C 51.090400 eV*Ang^6 -------------------------------------------------------------------------------- F s F s Buckingham Buckingham A 889.46300 eV 0.000 12.000 Buckingham rho 0.25850000 Ang Buckingham C 26.943600 eV*Ang^6 -------------------------------------------------------------------------------- Mn c O s Buckingham Buckingham A 972.84260 eV 0.000 12.000 Buckingham rho 0.33340000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- Li c F s Buckingham Buckingham A 740.51970 eV 0.000 12.000 Buckingham rho 0.27310000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- Mn c F s Buckingham Buckingham A 613.28030 eV 0.000 12.000 Buckingham rho 0.35420000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : lowEnergy * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 263.85194023 eV Monopole - monopole (real) = -1146.84187265 eV Monopole - monopole (recip)= -723.62736810 eV Monopole - monopole (total)= -1870.46924076 eV -------------------------------------------------------------------------------- Total lattice energy = -1606.61730052 eV -------------------------------------------------------------------------------- Total lattice energy = -155014.0101 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 435 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 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Start of bulk optimisation : Cycle: 0 Energy: -1606.617301 Gnorm: 1.023879 CPU: 0.130 ** Hessian calculated ** Cycle: 1 Energy: -1614.160571 Gnorm: 0.751746 CPU: 0.350 ** Hessian calculated ** Cycle: 2 Energy: -1619.017547 Gnorm: 0.505790 CPU: 0.627 Cycle: 3 Energy: -1621.626158 Gnorm: 0.259173 CPU: 0.755 Cycle: 4 Energy: -1622.275494 Gnorm: 0.184318 CPU: 0.875 Cycle: 5 Energy: -1622.541437 Gnorm: 0.147293 CPU: 1.022 ** Hessian calculated ** Cycle: 6 Energy: -1622.879864 Gnorm: 0.095648 CPU: 1.251 Cycle: 7 Energy: -1623.065904 Gnorm: 0.075378 CPU: 1.399 Cycle: 8 Energy: -1623.176042 Gnorm: 0.064637 CPU: 1.549 Cycle: 9 Energy: -1623.253060 Gnorm: 0.055233 CPU: 1.668 Cycle: 10 Energy: -1623.324831 Gnorm: 0.054330 CPU: 1.813 Cycle: 11 Energy: -1623.395343 Gnorm: 0.050392 CPU: 1.934 Cycle: 12 Energy: -1623.461985 Gnorm: 0.051680 CPU: 2.080 Cycle: 13 Energy: -1623.517629 Gnorm: 0.048332 CPU: 2.199 Cycle: 14 Energy: -1623.566790 Gnorm: 0.035965 CPU: 2.345 Cycle: 15 Energy: -1623.599732 Gnorm: 0.036332 CPU: 2.465 ** Hessian calculated ** Cycle: 16 Energy: -1623.618012 Gnorm: 0.028874 CPU: 2.692 Cycle: 17 Energy: -1623.637265 Gnorm: 0.027373 CPU: 2.843 Cycle: 18 Energy: -1623.653341 Gnorm: 0.026599 CPU: 2.962 Cycle: 19 Energy: -1623.675268 Gnorm: 0.029102 CPU: 3.107 Cycle: 20 Energy: -1623.696026 Gnorm: 0.028471 CPU: 3.260 Cycle: 21 Energy: -1623.717074 Gnorm: 0.030320 CPU: 3.415 Cycle: 22 Energy: -1623.743908 Gnorm: 0.032663 CPU: 3.565 Cycle: 23 Energy: -1623.764429 Gnorm: 0.025672 CPU: 3.689 Cycle: 24 Energy: -1623.778492 Gnorm: 0.023211 CPU: 3.809 Cycle: 25 Energy: -1623.795263 Gnorm: 0.024876 CPU: 3.957 ** Hessian calculated ** Cycle: 26 Energy: -1623.830721 Gnorm: 0.021486 CPU: 4.287 Cycle: 27 Energy: -1623.877870 Gnorm: 0.016391 CPU: 4.464 Cycle: 28 Energy: -1623.930824 Gnorm: 0.008790 CPU: 4.636 Cycle: 29 Energy: -1623.938061 Gnorm: 0.007173 CPU: 4.782 ** Hessian calculated ** Cycle: 30 Energy: -1623.950115 Gnorm: 0.007346 CPU: 5.061 Cycle: 31 Energy: -1623.956599 Gnorm: 0.001955 CPU: 5.179 Cycle: 32 Energy: -1623.957809 Gnorm: 0.001763 CPU: 5.298 Cycle: 33 Energy: -1623.972748 Gnorm: 0.014560 CPU: 5.560 Cycle: 34 Energy: -1623.973178 Gnorm: 0.016246 CPU: 5.712 Cycle: 35 Energy: -1623.983409 Gnorm: 0.015062 CPU: 5.896 Cycle: 36 Energy: -1623.996123 Gnorm: 0.003671 CPU: 6.047 Cycle: 37 Energy: -1623.998025 Gnorm: 0.002813 CPU: 6.171 Cycle: 38 Energy: -1623.999408 Gnorm: 0.002825 CPU: 6.321 Cycle: 39 Energy: -1624.000644 Gnorm: 0.003539 CPU: 6.522 ** Hessian calculated ** Cycle: 40 Energy: -1624.001299 Gnorm: 0.002207 CPU: 6.743 Cycle: 41 Energy: -1624.001881 Gnorm: 0.000265 CPU: 6.863 **** Optimisation achieved **** Final energy = -1624.00188651 eV Final Gnorm = 0.00004501 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 328.30123898 eV Monopole - monopole (real) = -918.56704359 eV Monopole - monopole (recip)= -1033.73608190 eV Monopole - monopole (total)= -1952.30312550 eV -------------------------------------------------------------------------------- Total lattice energy = -1624.00188651 eV -------------------------------------------------------------------------------- Total lattice energy = -156691.3569 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 F c 0.831710 0.742709 0.252959 0.000000 2 F c 0.184753 0.695695 0.753959 0.000000 3 F c 0.185703 0.700631 0.272712 0.000000 4 F c 0.505824 0.466028 0.506198 0.000000 5 F c 0.182172 0.479437 0.012532 0.000000 6 F c 0.496119 0.708251 0.259102 0.000000 7 F c 0.495701 0.955143 0.004449 0.000000 8 F c 0.674095 0.189942 0.003260 0.000000 9 F c 0.012659 0.994666 0.769076 0.000000 10 F c 0.999908 0.956540 0.263245 0.000000 11 F c 0.514338 0.958461 0.517391 0.000000 12 F c 0.826365 0.432423 0.518105 0.000000 13 F c 0.831425 0.708456 0.778704 0.000000 14 F c 0.177563 0.499562 0.516727 0.000000 15 F c 0.662466 0.945526 0.772902 0.000000 16 F c 0.500333 0.462100 0.019819 0.000000 17 O c 0.654927 0.184627 0.502129 0.000000 18 O c 0.030795 0.222967 0.500600 0.000000 19 O c 0.847193 0.958724 0.994462 0.000000 20 O c 0.180884 0.952993 0.007188 0.000000 21 O c 0.339131 0.006463 0.303673 0.000000 22 O c 0.865436 0.193810 0.249093 0.000000 23 O c 0.010163 0.710244 0.528743 0.000000 24 O c 0.334776 0.194812 0.521698 0.000000 25 O c 0.177782 0.210802 0.248607 0.000000 26 O c 0.495904 0.232143 0.771799 0.000000 27 O c 0.647904 0.708564 0.501319 0.000000 28 O c 0.964214 0.433871 0.763273 0.000000 29 O c 0.693961 0.001687 0.248285 0.000000 30 O c 0.342810 0.717747 0.993977 0.000000 31 O c 0.497227 0.204345 0.250023 0.000000 32 O c 0.507109 0.650003 0.763434 0.000000 33 O c 0.161941 0.223207 0.784279 0.000000 34 O c 0.969683 0.443932 0.269064 0.000000 35 O c 0.373546 0.750394 0.520953 0.000000 36 O c 0.628531 0.714859 0.024585 0.000000 37 O c 0.361776 0.427332 0.752025 0.000000 38 O c 0.690437 0.390881 0.260035 0.000000 39 O c 0.187957 0.920316 0.518667 0.000000 40 O c 0.670808 0.441738 0.769357 0.000000 41 O c 0.832120 0.960381 0.570776 0.000000 42 O c 0.344248 0.009136 0.737233 0.000000 43 O c 0.033451 0.223249 0.057263 0.000000 44 O c 0.316781 0.206307 0.001332 0.000000 45 O c 0.061149 0.695805 0.010532 0.000000 46 O c 0.822400 0.466242 0.014434 0.000000 47 O c 0.343870 0.423586 0.273991 0.000000 48 O c 0.862221 0.201884 0.772341 0.000000 49 Li c 0.977355 0.508778 0.504443 0.000000 50 Li c 0.180915 0.978897 0.753591 0.000000 51 Li c 0.999187 0.657937 0.220441 0.000000 52 Li c 0.178202 0.167384 0.498773 0.000000 53 Li c 0.996478 0.651044 0.781572 0.000000 54 Li c 0.335849 0.975329 0.973696 0.000000 55 Li c 0.199152 0.447231 0.770279 0.000000 56 Li c 0.498376 0.201032 0.011931 0.000000 57 Li c 0.479291 0.965905 0.254366 0.000000 58 Li c 0.337492 0.434988 0.028280 0.000000 59 Li c 0.500687 0.199096 0.523011 0.000000 60 Li c 0.502395 0.020442 0.765054 0.000000 61 Li c 0.337124 0.421084 0.510208 0.000000 62 Li c 0.674761 0.484569 0.480424 0.000000 63 Li c 0.497692 0.435581 0.262510 0.000000 64 Li c 0.345499 0.644013 0.737956 0.000000 65 Li c 0.012605 0.478651 0.004855 0.000000 66 Li c 0.010622 0.895083 0.004676 0.000000 67 Li c 0.659790 0.936634 0.026660 0.000000 68 Li c 0.685525 0.957248 0.501226 0.000000 69 Li c 0.899184 0.195303 0.999808 0.000000 70 Li c 0.194677 0.442277 0.260397 0.000000 71 Li c 0.972163 0.920237 0.516211 0.000000 72 Li c 0.651878 0.200785 0.719798 0.000000 73 Li c 0.814956 0.180640 0.513933 0.000000 74 Li c 0.347043 0.639016 0.308004 0.000000 75 Li c 0.663973 0.486191 0.044691 0.000000 76 Li c 0.659327 0.747457 0.267264 0.000000 77 Li c 0.788711 0.698122 0.014390 0.000000 78 Li c 0.813902 0.741993 0.522696 0.000000 79 Li c 0.189695 0.974550 0.266627 0.000000 80 Li c 0.668760 0.684073 0.770629 0.000000 81 Mn c 0.830844 0.406687 0.221165 0.000000 82 Mn c 0.816241 0.414210 0.802038 0.000000 83 Mn c 0.832655 0.995918 0.207468 0.000000 84 Mn c 0.023792 0.245094 0.284841 0.000000 85 Mn c 0.338716 0.218104 0.760197 0.000000 86 Mn c 0.522310 0.431989 0.764079 0.000000 87 Mn c 0.640172 0.196141 0.289783 0.000000 88 Mn c 0.197675 0.745932 0.010049 0.000000 89 Mn c 0.017785 0.251438 0.710225 0.000000 90 Mn c 0.513144 0.717562 0.547730 0.000000 91 Mn c 0.488321 0.713907 0.982057 0.000000 92 Mn c 0.143354 0.735894 0.514758 0.000000 93 Mn c 0.343250 0.212494 0.269534 0.000000 94 Mn c 0.332579 0.958372 0.518993 0.000000 95 Mn c 0.167827 0.169182 0.013930 0.000000 96 Mn c 0.834265 0.992705 0.780323 0.000000 97 F s 0.830941 0.745589 0.251137 0.000000 98 F s 0.185113 0.696614 0.751980 0.000000 99 F s 0.185745 0.701651 0.275097 0.000000 100 F s 0.506473 0.468513 0.510161 0.000000 101 F s 0.183794 0.480018 0.012205 0.000000 102 F s 0.495586 0.708299 0.258718 0.000000 103 F s 0.495136 0.951161 0.003733 0.000000 104 F s 0.673030 0.189226 0.005177 0.000000 105 F s 0.010603 0.996861 0.768954 0.000000 106 F s 0.996611 0.958207 0.262545 0.000000 107 F s 0.512011 0.954391 0.518645 0.000000 108 F s 0.825871 0.432718 0.518367 0.000000 109 F s 0.830191 0.708445 0.779815 0.000000 110 F s 0.177921 0.504660 0.516856 0.000000 111 F s 0.664774 0.947107 0.773978 0.000000 112 F s 0.500587 0.464597 0.015833 0.000000 113 O s 0.654541 0.184555 0.498629 0.000000 114 O s 0.030964 0.223903 0.501195 0.000000 115 O s 0.846843 0.960308 0.994597 0.000000 116 O s 0.181378 0.952294 0.007148 0.000000 117 O s 0.339250 0.008925 0.306496 0.000000 118 O s 0.865602 0.193051 0.248010 0.000000 119 O s 0.014199 0.710740 0.528369 0.000000 120 O s 0.334693 0.194170 0.522334 0.000000 121 O s 0.177307 0.210735 0.247242 0.000000 122 O s 0.495215 0.234938 0.771456 0.000000 123 O s 0.644653 0.708603 0.502118 0.000000 124 O s 0.963352 0.430558 0.763013 0.000000 125 O s 0.696302 0.004118 0.247674 0.000000 126 O s 0.342960 0.718261 0.993753 0.000000 127 O s 0.498086 0.204418 0.250587 0.000000 128 O s 0.507108 0.649278 0.763177 0.000000 129 O s 0.160968 0.223188 0.785553 0.000000 130 O s 0.967818 0.441040 0.268474 0.000000 131 O s 0.375904 0.751988 0.521553 0.000000 132 O s 0.626232 0.714973 0.023802 0.000000 133 O s 0.362326 0.424875 0.751824 0.000000 134 O s 0.692465 0.388367 0.259688 0.000000 135 O s 0.189304 0.916337 0.518796 0.000000 136 O s 0.670777 0.441199 0.769848 0.000000 137 O s 0.832275 0.960888 0.574936 0.000000 138 O s 0.344018 0.011776 0.734927 0.000000 139 O s 0.035224 0.222322 0.058931 0.000000 140 O s 0.315109 0.205886 0.000378 0.000000 141 O s 0.063627 0.697327 0.010845 0.000000 142 O s 0.822039 0.464405 0.014771 0.000000 143 O s 0.343677 0.421080 0.274164 0.000000 144 O s 0.862535 0.201279 0.772903 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 12.457609 0.011919 -0.001764 -0.017570 8.810913 -0.023297 -0.016104 -0.017082 8.265396 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 12.457615 Angstrom dE/de1(xx) 0.002053 eV/strain b 8.810961 Angstrom dE/de2(yy) -0.001769 eV/strain c 8.265429 Angstrom dE/de3(zz) 0.000119 eV/strain alpha 90.269688 Degrees dE/de4(yz) 0.000098 eV/strain beta 90.119856 Degrees dE/de5(xz) -0.000666 eV/strain gamma 90.059411 Degrees dE/de6(xy) 0.000250 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 907.230352 Angs**3 Density of cell = 3.509035 g/cm**3 Non-primitive cell volume = 907.230352 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 F c 0.000000 0.000000 0.000000 0.000000 2 F c -0.000089 0.000569 -0.001454 0.000000 3 F c -0.002067 -0.000324 0.001573 0.000000 4 F c -0.001552 -0.000489 -0.000169 0.000000 5 F c -0.000957 -0.000249 0.000414 0.000000 6 F c -0.001460 0.000645 0.000402 0.000000 7 F c 0.002560 0.000174 0.000740 0.000000 8 F c -0.002272 -0.000161 -0.000291 0.000000 9 F c -0.000263 0.000129 -0.000399 0.000000 10 F c 0.001220 0.000624 -0.000796 0.000000 11 F c -0.001215 -0.000796 -0.000149 0.000000 12 F c 0.003687 -0.000126 0.000202 0.000000 13 F c -0.000462 0.001475 0.000295 0.000000 14 F c 0.000432 0.002279 -0.000499 0.000000 15 F c -0.000442 0.000427 0.000332 0.000000 16 F c -0.000126 -0.000621 0.000233 0.000000 17 O c 0.000310 0.000990 0.000165 0.000000 18 O c -0.000101 -0.000188 0.000059 0.000000 19 O c -0.000048 0.000131 0.000000 0.000000 20 O c -0.000525 0.000013 0.000014 0.000000 21 O c 0.000250 0.000034 -0.000241 0.000000 22 O c 0.000129 -0.000186 -0.000146 0.000000 23 O c -0.000537 -0.000032 0.000646 0.000000 24 O c 0.000213 0.000126 -0.000271 0.000000 25 O c 0.000107 0.000050 -0.000027 0.000000 26 O c 0.000257 0.000047 -0.000047 0.000000 27 O c -0.000563 -0.000138 -0.000118 0.000000 28 O c 0.000025 -0.000077 -0.000061 0.000000 29 O c -0.000554 0.000039 0.000075 0.000000 30 O c 0.000050 -0.000186 0.000027 0.000000 31 O c 0.000020 -0.000113 0.000045 0.000000 32 O c 0.000213 0.000059 -0.000052 0.000000 33 O c 0.000061 0.000022 -0.000068 0.000000 34 O c 0.000291 0.000044 -0.000023 0.000000 35 O c 0.001310 0.000601 -0.000137 0.000000 36 O c -0.000068 0.000146 -0.000152 0.000000 37 O c -0.000117 -0.000096 0.000029 0.000000 38 O c -0.000133 -0.000372 -0.000331 0.000000 39 O c -0.000396 -0.000819 0.000061 0.000000 40 O c -0.000151 -0.000118 0.000261 0.000000 41 O c -0.000151 0.000354 0.000056 0.000000 42 O c -0.000230 0.000054 0.000201 0.000000 43 O c -0.000201 -0.000115 0.000080 0.000000 44 O c 0.000020 0.000255 0.000367 0.000000 45 O c 0.000011 -0.000020 0.000009 0.000000 46 O c 0.000093 -0.000070 0.000078 0.000000 47 O c -0.000074 -0.000053 0.000081 0.000000 48 O c -0.000255 -0.000071 0.000023 0.000000 49 Li c 0.000278 0.000463 -0.000106 0.000000 50 Li c 0.001383 -0.000024 -0.000056 0.000000 51 Li c 0.000064 -0.000235 0.000972 0.000000 52 Li c 0.000051 -0.000060 -0.000079 0.000000 53 Li c -0.000323 0.000010 -0.000843 0.000000 54 Li c 0.000440 0.001880 -0.001504 0.000000 55 Li c 0.000033 0.000068 -0.000033 0.000000 56 Li c 0.000901 0.000196 0.000356 0.000000 57 Li c 0.001033 0.000283 -0.000212 0.000000 58 Li c -0.000346 -0.000243 -0.000053 0.000000 59 Li c 0.000805 0.000032 -0.000022 0.000000 60 Li c 0.000284 0.000242 -0.000429 0.000000 61 Li c -0.000439 -0.000782 -0.000101 0.000000 62 Li c -0.001318 -0.001546 -0.000135 0.000000 63 Li c 0.000481 -0.000125 -0.000188 0.000000 64 Li c -0.000052 -0.000703 0.000720 0.000000 65 Li c 0.000325 0.000138 0.000415 0.000000 66 Li c -0.000017 -0.000126 0.000235 0.000000 67 Li c -0.000041 0.000284 0.000310 0.000000 68 Li c -0.000812 0.002068 -0.000672 0.000000 69 Li c -0.000389 -0.000205 -0.000001 0.000000 70 Li c -0.000777 0.000481 -0.000001 0.000000 71 Li c 0.001480 -0.001079 -0.000396 0.000000 72 Li c -0.000009 -0.000113 0.000016 0.000000 73 Li c -0.000961 0.000450 0.000300 0.000000 74 Li c -0.000368 -0.000236 -0.000691 0.000000 75 Li c -0.000026 -0.000511 -0.000084 0.000000 76 Li c -0.000103 0.000948 -0.000790 0.000000 77 Li c 0.000924 0.000263 -0.000220 0.000000 78 Li c 0.002857 -0.001280 -0.000408 0.000000 79 Li c -0.000702 -0.000277 -0.000527 0.000000 80 Li c -0.000524 0.000453 0.000350 0.000000 81 Mn c 0.001644 0.000137 -0.000165 0.000000 82 Mn c 0.001464 -0.001047 0.000050 0.000000 83 Mn c 0.000329 0.001510 -0.001260 0.000000 84 Mn c -0.000540 0.000417 -0.000028 0.000000 85 Mn c 0.000512 -0.000647 -0.001023 0.000000 86 Mn c -0.000360 -0.001232 0.000218 0.000000 87 Mn c 0.000894 -0.000812 0.001182 0.000000 88 Mn c -0.002155 -0.000848 -0.000103 0.000000 89 Mn c -0.000690 -0.000028 -0.001073 0.000000 90 Mn c 0.000028 0.000715 0.001609 0.000000 91 Mn c -0.000429 0.000142 -0.001456 0.000000 92 Mn c 0.007179 0.000722 -0.001685 0.000000 93 Mn c 0.000668 -0.001744 0.000205 0.000000 94 Mn c 0.000830 0.001595 -0.001222 0.000000 95 Mn c -0.001084 0.000496 0.000732 0.000000 96 Mn c -0.000123 0.000613 0.001008 0.000000 97 F s -0.001946 0.001048 0.000451 0.000000 98 F s 0.000491 -0.000315 0.001208 0.000000 99 F s 0.002262 0.000164 -0.001823 0.000000 100 F s 0.001839 0.000820 0.000040 0.000000 101 F s 0.001187 0.000360 -0.000577 0.000000 102 F s 0.000258 -0.000989 -0.000312 0.000000 103 F s -0.002125 -0.000562 -0.000917 0.000000 104 F s 0.002374 0.000596 0.000326 0.000000 105 F s 0.000225 -0.000232 0.000440 0.000000 106 F s -0.001175 -0.000788 0.001195 0.000000 107 F s 0.001353 0.000065 0.000038 0.000000 108 F s -0.003620 0.000186 -0.000146 0.000000 109 F s -0.000079 -0.000468 -0.000316 0.000000 110 F s -0.000477 -0.002233 0.000808 0.000000 111 F s 0.000512 -0.000439 -0.000257 0.000000 112 F s 0.000015 0.001088 -0.000131 0.000000 113 O s 0.001258 -0.001144 -0.000060 0.000000 114 O s 0.000557 0.000849 -0.000052 0.000000 115 O s 0.000204 -0.001043 -0.000472 0.000000 116 O s 0.001237 0.000250 0.000017 0.000000 117 O s -0.001248 -0.001199 0.003176 0.000000 118 O s -0.000555 0.000249 -0.000091 0.000000 119 O s -0.000652 0.000341 0.001579 0.000000 120 O s -0.000637 0.001065 -0.000713 0.000000 121 O s -0.000305 -0.000119 -0.000181 0.000000 122 O s -0.001675 0.000323 0.000798 0.000000 123 O s -0.000274 -0.000398 -0.001443 0.000000 124 O s 0.000246 -0.000289 -0.000224 0.000000 125 O s 0.000989 -0.000330 -0.000144 0.000000 126 O s 0.000598 0.000512 0.000131 0.000000 127 O s -0.000556 0.001193 -0.000527 0.000000 128 O s -0.000778 -0.000752 0.000066 0.000000 129 O s 0.000421 -0.000372 0.000465 0.000000 130 O s -0.000721 -0.000495 0.000174 0.000000 131 O s -0.006492 -0.000662 0.000338 0.000000 132 O s 0.000992 -0.000812 0.001768 0.000000 133 O s -0.000082 0.000714 -0.000032 0.000000 134 O s -0.000128 -0.000227 0.000170 0.000000 135 O s -0.001542 -0.000343 0.000426 0.000000 136 O s 0.000224 0.001162 -0.000810 0.000000 137 O s -0.000588 -0.000814 0.000455 0.000000 138 O s -0.000759 0.000531 0.002808 0.000000 139 O s -0.000766 -0.000514 0.000263 0.000000 140 O s 0.000222 -0.001374 -0.001041 0.000000 141 O s 0.000134 0.000868 -0.001420 0.000000 142 O s -0.001189 0.000402 0.000051 0.000000 143 O s 0.000266 0.000516 0.000166 0.000000 144 O s 0.000298 0.000065 0.000474 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.007179 0.002279 0.003176 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 891.691151 907.230352 15.539201 Angs**3 1.74 a 12.325600 12.457615 0.132015 Angstroms 1.07 b 8.707610 8.810961 0.103351 Angstroms 1.19 c 8.308260 8.265429 -0.042831 Angstroms -0.52 alpha 89.964500 90.269688 0.305188 Degrees 0.34 beta 90.101800 90.119856 0.018056 Degrees 0.02 gamma 90.169200 90.059411 -0.109789 Degrees -0.12 1 x 0.831710 0.831710 0.000000 Fractional 0.00 1 y 0.742709 0.742709 0.000000 Fractional 0.00 1 z 0.252959 0.252959 0.000000 Fractional 0.00 2 x 0.175769 0.184753 0.008983 Fractional 5.11 2 y 0.725798 0.695695 0.030102 Fractional 4.15 2 z 0.749743 0.753959 0.004216 Fractional 0.56 3 x 0.174745 0.185703 0.010958 Fractional 6.27 3 y 0.719503 0.700631 0.018872 Fractional 2.62 3 z 0.250649 0.272712 0.022063 Fractional 8.80 4 x 0.497621 0.505824 0.008203 Fractional 1.65 4 y 0.506829 0.466028 0.040801 Fractional 8.05 4 z 0.485289 0.506198 0.020909 Fractional 4.31 5 x 0.169396 0.182172 0.012776 Fractional 7.54 5 y 0.519550 0.479437 0.040113 Fractional 7.72 5 z 0.994076 0.012532 0.018456 Fractional 1.86 6 x 0.492620 0.496119 0.003499 Fractional 0.71 6 y 0.755663 0.708251 0.047413 Fractional 6.27 6 z 0.251362 0.259102 0.007740 Fractional 3.08 7 x 0.494442 0.495701 0.001259 Fractional 0.25 7 y 0.003111 0.955143 0.047968 Fractional 4.78 7 z 0.997205 0.004449 0.007245 Fractional 0.73 8 x 0.665081 0.674095 0.009013 Fractional 1.36 8 y 0.248588 0.189942 0.058646 Fractional 23.59 8 z 0.014766 0.003260 0.011506 Fractional 77.92 9 x 0.003744 0.012659 0.008915 Fractional 238.14 9 y 0.995065 0.994666 0.000399 Fractional 0.04 9 z 0.748230 0.769076 0.020846 Fractional 2.79 10 x 0.994500 0.999908 0.005408 Fractional 0.54 10 y 0.022490 0.956540 0.065950 Fractional 293.25 10 z 0.250997 0.263245 0.012248 Fractional 4.88 11 x 0.507537 0.514338 0.006801 Fractional 1.34 11 y 0.000754 0.958461 0.042294 Fractional 4.23 11 z 0.503146 0.517391 0.014246 Fractional 2.83 12 x 0.829291 0.826365 0.002926 Fractional 0.35 12 y 0.524228 0.432423 0.091805 Fractional 17.51 12 z 0.502991 0.518105 0.015114 Fractional 3.00 13 x 0.829054 0.831425 0.002371 Fractional 0.29 13 y 0.759152 0.708456 0.050696 Fractional 6.68 13 z 0.747349 0.778704 0.031355 Fractional 4.20 14 x 0.172338 0.177563 0.005225 Fractional 3.03 14 y 0.522712 0.499562 0.023150 Fractional 4.43 14 z 0.506777 0.516727 0.009950 Fractional 1.96 15 x 0.656084 0.662466 0.006382 Fractional 0.97 15 y 0.010071 0.945526 0.064544 Fractional 640.90 15 z 0.754033 0.772902 0.018869 Fractional 2.50 16 x 0.499405 0.500333 0.000928 Fractional 0.19 16 y 0.504949 0.462100 0.042849 Fractional 8.49 16 z 0.015361 0.019819 0.004458 Fractional 29.02 17 x 0.666532 0.654927 0.011605 Fractional 1.74 17 y 0.256982 0.184627 0.072355 Fractional 28.16 17 z 0.482442 0.502129 0.019688 Fractional 4.08 18 x 0.004260 0.030795 0.026535 Fractional 622.95 18 y 0.259524 0.222967 0.036557 Fractional 14.09 18 z 0.512484 0.500600 0.011884 Fractional 2.32 19 x 0.832083 0.847193 0.015110 Fractional 1.82 19 y 0.992722 0.958724 0.033999 Fractional 3.42 19 z 0.012495 0.994462 0.018033 Fractional 144.32 20 x 0.168469 0.180884 0.012416 Fractional 7.37 20 y 0.988881 0.952993 0.035888 Fractional 3.63 20 z 0.002462 0.007188 0.004726 Fractional 191.93 21 x 0.336165 0.339131 0.002967 Fractional 0.88 21 y 0.031683 0.006463 0.025220 Fractional 79.60 21 z 0.265078 0.303673 0.038595 Fractional 14.56 22 x 0.838204 0.865436 0.027232 Fractional 3.25 22 y 0.256836 0.193810 0.063026 Fractional 24.54 22 z 0.249569 0.249093 0.000476 Fractional 0.19 23 x 0.015044 0.010163 0.004881 Fractional 32.45 23 y 0.749419 0.710244 0.039175 Fractional 5.23 23 z 0.494948 0.528743 0.033794 Fractional 6.83 24 x 0.331093 0.334776 0.003683 Fractional 1.11 24 y 0.244858 0.194812 0.050045 Fractional 20.44 24 z 0.488809 0.521698 0.032889 Fractional 6.73 25 x 0.156515 0.177782 0.021267 Fractional 13.59 25 y 0.255187 0.210802 0.044385 Fractional 17.39 25 z 0.236338 0.248607 0.012270 Fractional 5.19 26 x 0.497849 0.495904 0.001945 Fractional 0.39 26 y 0.265135 0.232143 0.032992 Fractional 12.44 26 z 0.753788 0.771799 0.018011 Fractional 2.39 27 x 0.646196 0.647904 0.001708 Fractional 0.26 27 y 0.751492 0.708564 0.042928 Fractional 5.71 27 z 0.496480 0.501319 0.004839 Fractional 0.97 28 x 0.979290 0.964214 0.015076 Fractional 1.54 28 y 0.501475 0.433871 0.067604 Fractional 13.48 28 z 0.751100 0.763273 0.012173 Fractional 1.62 29 x 0.668723 0.693961 0.025238 Fractional 3.77 29 y 0.030172 0.001687 0.028486 Fractional 94.41 29 z 0.249439 0.248285 0.001154 Fractional 0.46 30 x 0.334230 0.342810 0.008580 Fractional 2.57 30 y 0.751304 0.717747 0.033557 Fractional 4.47 30 z 0.001663 0.993977 0.007686 Fractional 0.77 31 x 0.504640 0.497227 0.007413 Fractional 1.47 31 y 0.252001 0.204345 0.047657 Fractional 18.91 31 z 0.248345 0.250023 0.001678 Fractional 0.68 32 x 0.496262 0.507109 0.010847 Fractional 2.19 32 y 0.714387 0.650003 0.064385 Fractional 9.01 32 z 0.750279 0.763434 0.013154 Fractional 1.75 33 x 0.171595 0.161941 0.009654 Fractional 5.63 33 y 0.255924 0.223207 0.032717 Fractional 12.78 33 z 0.763450 0.784279 0.020829 Fractional 2.73 34 x 0.986735 0.969683 0.017052 Fractional 1.73 34 y 0.488319 0.443932 0.044387 Fractional 9.09 34 z 0.247841 0.269064 0.021222 Fractional 8.56 35 x 0.335631 0.373546 0.037915 Fractional 11.30 35 y 0.777130 0.750394 0.026736 Fractional 3.44 35 z 0.499794 0.520953 0.021159 Fractional 4.23 36 x 0.641833 0.628531 0.013302 Fractional 2.07 36 y 0.756308 0.714859 0.041450 Fractional 5.48 36 z 0.005443 0.024585 0.019142 Fractional 351.67 37 x 0.346804 0.361776 0.014972 Fractional 4.32 37 y 0.477432 0.427332 0.050100 Fractional 10.49 37 z 0.747835 0.752025 0.004190 Fractional 0.56 38 x 0.676973 0.690437 0.013464 Fractional 1.99 38 y 0.479761 0.390881 0.088879 Fractional 18.53 38 z 0.247034 0.260035 0.013000 Fractional 5.26 39 x 0.162649 0.187957 0.025309 Fractional 15.56 39 y 0.983485 0.920316 0.063168 Fractional 6.42 39 z 0.496202 0.518667 0.022466 Fractional 4.53 40 x 0.665526 0.670808 0.005282 Fractional 0.79 40 y 0.493086 0.441738 0.051348 Fractional 10.41 40 z 0.750307 0.769357 0.019050 Fractional 2.54 41 x 0.832519 0.832120 0.000399 Fractional 0.05 41 y 0.992034 0.960381 0.031653 Fractional 3.19 41 z 0.486980 0.570776 0.083796 Fractional 17.21 42 x 0.337948 0.344248 0.006300 Fractional 1.86 42 y 0.033139 0.009136 0.024004 Fractional 72.43 42 z 0.728813 0.737233 0.008420 Fractional 1.16 43 x 0.010478 0.033451 0.022972 Fractional 219.23 43 y 0.247691 0.223249 0.024442 Fractional 9.87 43 z 0.982529 0.057263 0.074734 Fractional 7.61 44 x 0.322319 0.316781 0.005538 Fractional 1.72 44 y 0.248546 0.206307 0.042239 Fractional 16.99 44 z 0.012652 0.001332 0.011319 Fractional 89.47 45 x 0.017363 0.061149 0.043786 Fractional 252.18 45 y 0.754670 0.695805 0.058865 Fractional 7.80 45 z 0.005146 0.010532 0.005385 Fractional 104.64 46 x 0.829582 0.822400 0.007181 Fractional 0.87 46 y 0.522961 0.466242 0.056719 Fractional 10.85 46 z 0.997065 0.014434 0.017369 Fractional 1.74 47 x 0.333862 0.343870 0.010008 Fractional 3.00 47 y 0.475977 0.423586 0.052390 Fractional 11.01 47 z 0.252548 0.273991 0.021443 Fractional 8.49 48 x 0.836620 0.862221 0.025600 Fractional 3.06 48 y 0.246467 0.201884 0.044583 Fractional 18.09 48 z 0.749883 0.772341 0.022458 Fractional 2.99 49 x 0.998807 0.977355 0.021452 Fractional 2.15 49 y 0.511818 0.508778 0.003040 Fractional 0.59 49 z 0.507652 0.504443 0.003208 Fractional 0.63 50 x 0.172511 0.180915 0.008404 Fractional 4.87 50 y 0.012639 0.978897 0.033742 Fractional 266.97 50 z 0.750488 0.753591 0.003104 Fractional 0.41 51 x 0.005097 0.999187 0.005910 Fractional 0.59 51 y 0.719666 0.657937 0.061729 Fractional 8.58 51 z 0.249211 0.220441 0.028770 Fractional 11.54 52 x 0.159897 0.178202 0.018305 Fractional 11.45 52 y 0.227213 0.167384 0.059829 Fractional 26.33 52 z 0.500098 0.498773 0.001325 Fractional 0.26 53 x 0.999590 0.996478 0.003112 Fractional 0.31 53 y 0.729937 0.651044 0.078893 Fractional 10.81 53 z 0.750441 0.781572 0.031132 Fractional 4.15 54 x 0.328705 0.335849 0.007144 Fractional 2.17 54 y 0.997953 0.975329 0.022625 Fractional 2.27 54 z 0.013271 0.973696 0.039575 Fractional 298.21 55 x 0.175995 0.199152 0.023157 Fractional 13.16 55 y 0.494748 0.447231 0.047517 Fractional 9.60 55 z 0.750230 0.770279 0.020049 Fractional 2.67 56 x 0.504786 0.498376 0.006410 Fractional 1.27 56 y 0.243267 0.201032 0.042235 Fractional 17.36 56 z 0.004007 0.011931 0.007923 Fractional 197.72 57 x 0.501211 0.479291 0.021920 Fractional 4.37 57 y 0.022868 0.965905 0.056963 Fractional 249.09 57 z 0.245514 0.254366 0.008852 Fractional 3.61 58 x 0.330676 0.337492 0.006816 Fractional 2.06 58 y 0.498995 0.434988 0.064007 Fractional 12.83 58 z 0.012573 0.028280 0.015707 Fractional 124.92 59 x 0.508314 0.500687 0.007626 Fractional 1.50 59 y 0.250172 0.199096 0.051076 Fractional 20.42 59 z 0.495227 0.523011 0.027783 Fractional 5.61 60 x 0.501111 0.502395 0.001284 Fractional 0.26 60 y 0.035771 0.020442 0.015329 Fractional 42.85 60 z 0.754314 0.765054 0.010740 Fractional 1.42 61 x 0.329925 0.337124 0.007199 Fractional 2.18 61 y 0.480947 0.421084 0.059862 Fractional 12.45 61 z 0.490459 0.510208 0.019749 Fractional 4.03 62 x 0.669015 0.674761 0.005746 Fractional 0.86 62 y 0.503575 0.484569 0.019006 Fractional 3.77 62 z 0.495675 0.480424 0.015250 Fractional 3.08 63 x 0.495933 0.497692 0.001759 Fractional 0.35 63 y 0.478281 0.435581 0.042699 Fractional 8.93 63 z 0.248755 0.262510 0.013755 Fractional 5.53 64 x 0.335631 0.345499 0.009869 Fractional 2.94 64 y 0.724391 0.644013 0.080378 Fractional 11.10 64 z 0.753027 0.737956 0.015071 Fractional 2.00 65 x 0.996869 0.012605 0.015736 Fractional 1.58 65 y 0.522294 0.478651 0.043642 Fractional 8.36 65 z 0.992738 0.004855 0.012117 Fractional 1.22 66 x 0.001863 0.010622 0.008759 Fractional 470.15 66 y 0.981941 0.895083 0.086858 Fractional 8.85 66 z 0.997796 0.004676 0.006880 Fractional 0.69 67 x 0.669377 0.659790 0.009588 Fractional 1.43 67 y 0.982700 0.936634 0.046066 Fractional 4.69 67 z 0.008362 0.026660 0.018298 Fractional 218.82 68 x 0.669720 0.685525 0.015806 Fractional 2.36 68 y 0.992700 0.957248 0.035452 Fractional 3.57 68 z 0.489724 0.501226 0.011502 Fractional 2.35 69 x 0.834742 0.899184 0.064442 Fractional 7.72 69 y 0.228138 0.195303 0.032836 Fractional 14.39 69 z 0.995139 0.999808 0.004669 Fractional 0.47 70 x 0.174383 0.194677 0.020294 Fractional 11.64 70 y 0.489487 0.442277 0.047210 Fractional 9.64 70 z 0.251195 0.260397 0.009202 Fractional 3.66 71 x 0.000479 0.972163 0.028317 Fractional 2.83 71 y 0.983355 0.920237 0.063118 Fractional 6.42 71 z 0.501765 0.516211 0.014446 Fractional 2.88 72 x 0.666027 0.651878 0.014149 Fractional 2.12 72 y 0.256369 0.200785 0.055584 Fractional 21.68 72 z 0.727090 0.719798 0.007291 Fractional 1.00 73 x 0.831577 0.814956 0.016621 Fractional 2.00 73 y 0.226971 0.180640 0.046331 Fractional 20.41 73 z 0.504374 0.513933 0.009558 Fractional 1.90 74 x 0.334551 0.347043 0.012492 Fractional 3.73 74 y 0.710958 0.639016 0.071942 Fractional 10.12 74 z 0.248166 0.308004 0.059838 Fractional 24.11 75 x 0.669248 0.663973 0.005275 Fractional 0.79 75 y 0.526522 0.486191 0.040331 Fractional 7.66 75 z 0.003886 0.044691 0.040805 Fractional1050.18 76 x 0.659656 0.659327 0.000329 Fractional 0.05 76 y 0.737070 0.747457 0.010387 Fractional 1.41 76 z 0.251434 0.267264 0.015829 Fractional 6.30 77 x 0.847213 0.788711 0.058502 Fractional 6.91 77 y 0.757851 0.698122 0.059728 Fractional 7.88 77 z 0.999134 0.014390 0.015255 Fractional 1.53 78 x 0.841339 0.813902 0.027438 Fractional 3.26 78 y 0.762058 0.741993 0.020064 Fractional 2.63 78 z 0.500424 0.522696 0.022272 Fractional 4.45 79 x 0.172516 0.189695 0.017179 Fractional 9.96 79 y 0.016342 0.974550 0.041792 Fractional 255.73 79 z 0.249565 0.266627 0.017062 Fractional 6.84 80 x 0.661822 0.668760 0.006938 Fractional 1.05 80 y 0.733689 0.684073 0.049616 Fractional 6.76 80 z 0.749642 0.770629 0.020987 Fractional 2.80 81 x 0.830906 0.830844 0.000062 Fractional 0.01 81 y 0.491644 0.406687 0.084957 Fractional 17.28 81 z 0.232611 0.221165 0.011446 Fractional 4.92 82 x 0.825672 0.816241 0.009431 Fractional 1.14 82 y 0.486199 0.414210 0.071989 Fractional 14.81 82 z 0.767318 0.802038 0.034720 Fractional 4.52 83 x 0.824855 0.832655 0.007800 Fractional 0.95 83 y 0.001353 0.995918 0.005435 Fractional 0.54 83 z 0.249609 0.207468 0.042142 Fractional 16.88 84 x 0.999003 0.023792 0.024789 Fractional 2.48 84 y 0.265713 0.245094 0.020619 Fractional 7.76 84 z 0.260594 0.284841 0.024247 Fractional 9.30 85 x 0.336842 0.338716 0.001875 Fractional 0.56 85 y 0.254346 0.218104 0.036243 Fractional 14.25 85 z 0.748694 0.760197 0.011503 Fractional 1.54 86 x 0.505693 0.522310 0.016618 Fractional 3.29 86 y 0.485980 0.431989 0.053991 Fractional 11.11 86 z 0.752641 0.764079 0.011437 Fractional 1.52 87 x 0.662380 0.640172 0.022208 Fractional 3.35 87 y 0.253402 0.196141 0.057261 Fractional 22.60 87 z 0.263079 0.289783 0.026703 Fractional 10.15 88 x 0.169534 0.197675 0.028141 Fractional 16.60 88 y 0.769512 0.745932 0.023580 Fractional 3.06 88 z 0.000722 0.010049 0.009327 Fractional1291.89 89 x 0.002436 0.017785 0.015349 Fractional 630.18 89 y 0.264346 0.251438 0.012908 Fractional 4.88 89 z 0.742183 0.710225 0.031959 Fractional 4.31 90 x 0.498484 0.513144 0.014660 Fractional 2.94 90 y 0.754480 0.717562 0.036918 Fractional 4.89 90 z 0.510561 0.547730 0.037169 Fractional 7.28 91 x 0.493335 0.488321 0.005013 Fractional 1.02 91 y 0.758199 0.713907 0.044292 Fractional 5.84 91 z 0.990047 0.982057 0.007990 Fractional 0.81 92 x 0.165022 0.143354 0.021667 Fractional 13.13 92 y 0.764549 0.735894 0.028655 Fractional 3.75 92 z 0.499521 0.514758 0.015237 Fractional 3.05 93 x 0.338078 0.343250 0.005173 Fractional 1.53 93 y 0.258134 0.212494 0.045640 Fractional 17.68 93 z 0.251003 0.269534 0.018531 Fractional 7.38 94 x 0.328785 0.332579 0.003794 Fractional 1.15 94 y 0.015124 0.958372 0.056751 Fractional 375.24 94 z 0.495751 0.518993 0.023242 Fractional 4.69 95 x 0.164515 0.167827 0.003311 Fractional 2.01 95 y 0.233343 0.169182 0.064162 Fractional 27.50 95 z 0.999950 0.013930 0.013980 Fractional 1.40 96 x 0.828547 0.834265 0.005719 Fractional 0.69 96 y 0.006832 0.992705 0.014127 Fractional 1.40 96 z 0.750167 0.780323 0.030156 Fractional 4.02 97 x 0.831710 0.830941 0.000768 Fractional 0.09 97 y 0.742709 0.745589 0.002880 Fractional 0.39 97 z 0.252959 0.251137 0.001822 Fractional 0.72 98 x 0.175769 0.185113 0.009344 Fractional 5.32 98 y 0.725798 0.696614 0.029184 Fractional 4.02 98 z 0.749743 0.751980 0.002237 Fractional 0.30 99 x 0.174745 0.185745 0.011000 Fractional 6.29 99 y 0.719503 0.701651 0.017852 Fractional 2.48 99 z 0.250649 0.275097 0.024448 Fractional 9.75 100 x 0.497621 0.506473 0.008852 Fractional 1.78 100 y 0.506829 0.468513 0.038316 Fractional 7.56 100 z 0.485289 0.510161 0.024872 Fractional 5.13 101 x 0.169396 0.183794 0.014399 Fractional 8.50 101 y 0.519550 0.480018 0.039532 Fractional 7.61 101 z 0.994076 0.012205 0.018129 Fractional 1.82 102 x 0.492620 0.495586 0.002966 Fractional 0.60 102 y 0.755663 0.708299 0.047364 Fractional 6.27 102 z 0.251362 0.258718 0.007356 Fractional 2.93 103 x 0.494442 0.495136 0.000694 Fractional 0.14 103 y 0.003111 0.951161 0.051949 Fractional 5.18 103 z 0.997205 0.003733 0.006528 Fractional 0.65 104 x 0.665081 0.673030 0.007949 Fractional 1.20 104 y 0.248588 0.189226 0.059362 Fractional 23.88 104 z 0.014766 0.005177 0.009589 Fractional 64.94 105 x 0.003744 0.010603 0.006859 Fractional 183.23 105 y 0.995065 0.996861 0.001795 Fractional 0.18 105 z 0.748230 0.768954 0.020723 Fractional 2.77 106 x 0.994500 0.996611 0.002111 Fractional 0.21 106 y 0.022490 0.958207 0.064283 Fractional 285.83 106 z 0.250997 0.262545 0.011549 Fractional 4.60 107 x 0.507537 0.512011 0.004474 Fractional 0.88 107 y 0.000754 0.954391 0.046363 Fractional 4.63 107 z 0.503146 0.518645 0.015499 Fractional 3.08 108 x 0.829291 0.825871 0.003421 Fractional 0.41 108 y 0.524228 0.432718 0.091510 Fractional 17.46 108 z 0.502991 0.518367 0.015377 Fractional 3.06 109 x 0.829054 0.830191 0.001137 Fractional 0.14 109 y 0.759152 0.708445 0.050707 Fractional 6.68 109 z 0.747349 0.779815 0.032466 Fractional 4.34 110 x 0.172338 0.177921 0.005584 Fractional 3.24 110 y 0.522712 0.504660 0.018052 Fractional 3.45 110 z 0.506777 0.516856 0.010079 Fractional 1.99 111 x 0.656084 0.664774 0.008690 Fractional 1.32 111 y 0.010071 0.947107 0.062964 Fractional 625.21 111 z 0.754033 0.773978 0.019945 Fractional 2.65 112 x 0.499405 0.500587 0.001182 Fractional 0.24 112 y 0.504949 0.464597 0.040351 Fractional 7.99 112 z 0.015361 0.015833 0.000471 Fractional 3.07 113 x 0.666532 0.654541 0.011991 Fractional 1.80 113 y 0.256982 0.184555 0.072426 Fractional 28.18 113 z 0.482442 0.498629 0.016187 Fractional 3.36 114 x 0.004260 0.030964 0.026704 Fractional 626.92 114 y 0.259524 0.223903 0.035621 Fractional 13.73 114 z 0.512484 0.501195 0.011289 Fractional 2.20 115 x 0.832083 0.846843 0.014761 Fractional 1.77 115 y 0.992722 0.960308 0.032415 Fractional 3.27 115 z 0.012495 0.994597 0.017898 Fractional 143.24 116 x 0.168469 0.181378 0.012910 Fractional 7.66 116 y 0.988881 0.952294 0.036586 Fractional 3.70 116 z 0.002462 0.007148 0.004686 Fractional 190.29 117 x 0.336165 0.339250 0.003085 Fractional 0.92 117 y 0.031683 0.008925 0.022758 Fractional 71.83 117 z 0.265078 0.306496 0.041418 Fractional 15.62 118 x 0.838204 0.865602 0.027398 Fractional 3.27 118 y 0.256836 0.193051 0.063785 Fractional 24.83 118 z 0.249569 0.248010 0.001560 Fractional 0.63 119 x 0.015044 0.014199 0.000846 Fractional 5.62 119 y 0.749419 0.710740 0.038679 Fractional 5.16 119 z 0.494948 0.528369 0.033421 Fractional 6.75 120 x 0.331093 0.334693 0.003600 Fractional 1.09 120 y 0.244858 0.194170 0.050688 Fractional 20.70 120 z 0.488809 0.522334 0.033525 Fractional 6.86 121 x 0.156515 0.177307 0.020792 Fractional 13.28 121 y 0.255187 0.210735 0.044452 Fractional 17.42 121 z 0.236338 0.247242 0.010904 Fractional 4.61 122 x 0.497849 0.495215 0.002633 Fractional 0.53 122 y 0.265135 0.234938 0.030197 Fractional 11.39 122 z 0.753788 0.771456 0.017668 Fractional 2.34 123 x 0.646196 0.644653 0.001543 Fractional 0.24 123 y 0.751492 0.708603 0.042889 Fractional 5.71 123 z 0.496480 0.502118 0.005638 Fractional 1.14 124 x 0.979290 0.963352 0.015938 Fractional 1.63 124 y 0.501475 0.430558 0.070917 Fractional 14.14 124 z 0.751100 0.763013 0.011913 Fractional 1.59 125 x 0.668723 0.696302 0.027579 Fractional 4.12 125 y 0.030172 0.004118 0.026054 Fractional 86.35 125 z 0.249439 0.247674 0.001765 Fractional 0.71 126 x 0.334230 0.342960 0.008731 Fractional 2.61 126 y 0.751304 0.718261 0.033043 Fractional 4.40 126 z 0.001663 0.993753 0.007910 Fractional 0.79 127 x 0.504640 0.498086 0.006554 Fractional 1.30 127 y 0.252001 0.204418 0.047584 Fractional 18.88 127 z 0.248345 0.250587 0.002243 Fractional 0.90 128 x 0.496262 0.507108 0.010846 Fractional 2.19 128 y 0.714387 0.649278 0.065109 Fractional 9.11 128 z 0.750279 0.763177 0.012898 Fractional 1.72 129 x 0.171595 0.160968 0.010627 Fractional 6.19 129 y 0.255924 0.223188 0.032736 Fractional 12.79 129 z 0.763450 0.785553 0.022103 Fractional 2.90 130 x 0.986735 0.967818 0.018917 Fractional 1.92 130 y 0.488319 0.441040 0.047279 Fractional 9.68 130 z 0.247841 0.268474 0.020632 Fractional 8.32 131 x 0.335631 0.375904 0.040273 Fractional 12.00 131 y 0.777130 0.751988 0.025143 Fractional 3.24 131 z 0.499794 0.521553 0.021759 Fractional 4.35 132 x 0.641833 0.626232 0.015602 Fractional 2.43 132 y 0.756308 0.714973 0.041335 Fractional 5.47 132 z 0.005443 0.023802 0.018359 Fractional 337.28 133 x 0.346804 0.362326 0.015522 Fractional 4.48 133 y 0.477432 0.424875 0.052558 Fractional 11.01 133 z 0.747835 0.751824 0.003990 Fractional 0.53 134 x 0.676973 0.692465 0.015492 Fractional 2.29 134 y 0.479761 0.388367 0.091394 Fractional 19.05 134 z 0.247034 0.259688 0.012653 Fractional 5.12 135 x 0.162649 0.189304 0.026655 Fractional 16.39 135 y 0.983485 0.916337 0.067148 Fractional 6.83 135 z 0.496202 0.518796 0.022594 Fractional 4.55 136 x 0.665526 0.670777 0.005251 Fractional 0.79 136 y 0.493086 0.441199 0.051887 Fractional 10.52 136 z 0.750307 0.769848 0.019541 Fractional 2.60 137 x 0.832519 0.832275 0.000244 Fractional 0.03 137 y 0.992034 0.960888 0.031147 Fractional 3.14 137 z 0.486980 0.574936 0.087956 Fractional 18.06 138 x 0.337948 0.344018 0.006070 Fractional 1.80 138 y 0.033139 0.011776 0.021363 Fractional 64.47 138 z 0.728813 0.734927 0.006114 Fractional 0.84 139 x 0.010478 0.035224 0.024746 Fractional 236.16 139 y 0.247691 0.222322 0.025368 Fractional 10.24 139 z 0.982529 0.058931 0.076403 Fractional 7.78 140 x 0.322319 0.315109 0.007210 Fractional 2.24 140 y 0.248546 0.205886 0.042661 Fractional 17.16 140 z 0.012652 0.000378 0.012273 Fractional 97.01 141 x 0.017363 0.063627 0.046264 Fractional 266.45 141 y 0.754670 0.697327 0.057343 Fractional 7.60 141 z 0.005146 0.010845 0.005699 Fractional 110.73 142 x 0.829582 0.822039 0.007542 Fractional 0.91 142 y 0.522961 0.464405 0.058556 Fractional 11.20 142 z 0.997065 0.014771 0.017706 Fractional 1.78 143 x 0.333862 0.343677 0.009815 Fractional 2.94 143 y 0.475977 0.421080 0.054896 Fractional 11.53 143 z 0.252548 0.274164 0.021616 Fractional 8.56 144 x 0.836620 0.862535 0.025914 Fractional 3.10 144 y 0.246467 0.201279 0.045188 Fractional 18.33 144 z 0.749883 0.772903 0.023020 Fractional 3.07 -------------------------------------------------------------------------------- Time to end of optimisation = 6.9833 seconds Peak dynamic memory used = 4.79 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.3096 Calculation of real space energy and derivatives 6.5191 Calculation and manipulation of Hessian matrix 0.0023 Calculation of matrix inversion 0.1147 Symmetry generation of equivalent positions 0.0002 -------------------------------------------------------------------------------- Total CPU time 6.9833 -------------------------------------------------------------------------------- Job Finished at 17:06.01 19th March 2019