******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.0.0 * Last modified = 4th July 2018 * ******************************************************************************** * single - perform a single point run * * efg - calculate electrostatic electric field gradient * ******************************************************************************** * lta * ******************************************************************************** Job Started at 08:37.11 1st August 2018 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si48O96 Number of irreducible atoms/shells = 144 Total number atoms/shells = 144 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 11.996500 0.000000 0.000000 0.000000 11.996500 0.000000 0.000000 0.000000 53.993100 Cell parameters (Angstroms/Degrees): a = 11.9965 alpha = 90.0000 b = 11.9965 beta = 90.0000 c = 53.9931 gamma = 90.0000 Initial cell volume = 7770.471641 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 Si c 0.183320 0.368680 0.888910 3.20000 1.000000 2 Si c 0.631320 0.183320 0.888910 3.20000 1.000000 3 Si c 0.816680 0.631320 0.888910 3.20000 1.000000 4 Si c 0.368680 0.816680 0.888910 3.20000 1.000000 5 Si c 0.368680 0.816680 0.111090 3.20000 1.000000 6 Si c 0.183320 0.368680 0.111090 3.20000 1.000000 7 Si c 0.631320 0.183320 0.111090 3.20000 1.000000 8 Si c 0.816680 0.631320 0.111090 3.20000 1.000000 9 Si c 0.183320 0.631320 0.888910 3.20000 1.000000 10 Si c 0.631320 0.816680 0.888910 3.20000 1.000000 11 Si c 0.816680 0.368680 0.888910 3.20000 1.000000 12 Si c 0.368680 0.183320 0.888910 3.20000 1.000000 13 Si c 0.368680 0.183320 0.111090 3.20000 1.000000 14 Si c 0.183320 0.631320 0.111090 3.20000 1.000000 15 Si c 0.631320 0.816680 0.111090 3.20000 1.000000 16 Si c 0.816680 0.368680 0.111090 3.20000 1.000000 17 Si c 0.000000 0.183320 0.970820 3.20000 1.000000 18 Si c 0.000000 0.183320 0.193010 3.20000 1.000000 19 Si c 0.000000 0.368680 0.929640 3.20000 1.000000 20 Si c 0.000000 0.368680 0.151820 3.20000 1.000000 21 Si c 0.000000 0.816680 0.970820 3.20000 1.000000 22 Si c 0.000000 0.816680 0.193010 3.20000 1.000000 23 Si c 0.000000 0.631320 0.929640 3.20000 1.000000 24 Si c 0.000000 0.631320 0.151820 3.20000 1.000000 25 Si c 0.183320 0.000000 0.029180 3.20000 1.000000 26 Si c 0.183320 0.000000 0.806990 3.20000 1.000000 27 Si c 0.368680 0.000000 0.070360 3.20000 1.000000 28 Si c 0.368680 0.000000 0.848180 3.20000 1.000000 29 Si c 0.816680 0.000000 0.029180 3.20000 1.000000 30 Si c 0.816680 0.000000 0.806990 3.20000 1.000000 31 Si c 0.631320 0.000000 0.070360 3.20000 1.000000 32 Si c 0.631320 0.000000 0.848180 3.20000 1.000000 33 Si c 0.816680 0.000000 0.970820 3.20000 1.000000 34 Si c 0.816680 0.000000 0.193010 3.20000 1.000000 35 Si c 0.368680 0.000000 0.929640 3.20000 1.000000 36 Si c 0.368680 0.000000 0.151820 3.20000 1.000000 37 Si c 0.183320 0.000000 0.970820 3.20000 1.000000 38 Si c 0.183320 0.000000 0.193010 3.20000 1.000000 39 Si c 0.631320 0.000000 0.929640 3.20000 1.000000 40 Si c 0.631320 0.000000 0.151820 3.20000 1.000000 41 Si c 0.000000 0.183320 0.029180 3.20000 1.000000 42 Si c 0.000000 0.183320 0.806990 3.20000 1.000000 43 Si c 0.000000 0.631320 0.070360 3.20000 1.000000 44 Si c 0.000000 0.631320 0.848180 3.20000 1.000000 45 Si c 0.000000 0.816680 0.029180 3.20000 1.000000 46 Si c 0.000000 0.816680 0.806990 3.20000 1.000000 47 Si c 0.000000 0.368680 0.070360 3.20000 1.000000 48 Si c 0.000000 0.368680 0.848180 3.20000 1.000000 49 O c 0.111190 0.338650 0.913610 -1.60000 1.000000 50 O c 0.111190 0.338650 0.135800 -1.60000 1.000000 51 O c 0.661350 0.111190 0.913610 -1.60000 1.000000 52 O c 0.661350 0.111190 0.135800 -1.60000 1.000000 53 O c 0.111190 0.111190 0.964150 -1.60000 1.000000 54 O c 0.111190 0.111190 0.186340 -1.60000 1.000000 55 O c 0.297270 0.297270 0.888910 -1.60000 1.000000 56 O c 0.888810 0.661350 0.913610 -1.60000 1.000000 57 O c 0.888810 0.661350 0.135800 -1.60000 1.000000 58 O c 0.338650 0.888810 0.913610 -1.60000 1.000000 59 O c 0.338650 0.888810 0.135800 -1.60000 1.000000 60 O c 0.888810 0.888810 0.964150 -1.60000 1.000000 61 O c 0.888810 0.888810 0.186340 -1.60000 1.000000 62 O c 0.702730 0.702730 0.888910 -1.60000 1.000000 63 O c 0.338650 0.888810 0.086390 -1.60000 1.000000 64 O c 0.338650 0.888810 0.864200 -1.60000 1.000000 65 O c 0.111190 0.338650 0.086390 -1.60000 1.000000 66 O c 0.111190 0.338650 0.864200 -1.60000 1.000000 67 O c 0.111190 0.888810 0.035850 -1.60000 1.000000 68 O c 0.111190 0.888810 0.813660 -1.60000 1.000000 69 O c 0.297270 0.702730 0.111090 -1.60000 1.000000 70 O c 0.661350 0.111190 0.086390 -1.60000 1.000000 71 O c 0.661350 0.111190 0.864200 -1.60000 1.000000 72 O c 0.888810 0.661350 0.086390 -1.60000 1.000000 73 O c 0.888810 0.661350 0.864200 -1.60000 1.000000 74 O c 0.888810 0.111190 0.035850 -1.60000 1.000000 75 O c 0.888810 0.111190 0.813660 -1.60000 1.000000 76 O c 0.702730 0.297270 0.111090 -1.60000 1.000000 77 O c 0.111190 0.661350 0.913610 -1.60000 1.000000 78 O c 0.111190 0.661350 0.135800 -1.60000 1.000000 79 O c 0.661350 0.888810 0.913610 -1.60000 1.000000 80 O c 0.661350 0.888810 0.135800 -1.60000 1.000000 81 O c 0.111190 0.888810 0.964150 -1.60000 1.000000 82 O c 0.111190 0.888810 0.186340 -1.60000 1.000000 83 O c 0.297270 0.702730 0.888910 -1.60000 1.000000 84 O c 0.888810 0.338650 0.913610 -1.60000 1.000000 85 O c 0.888810 0.338650 0.135800 -1.60000 1.000000 86 O c 0.338650 0.111190 0.913610 -1.60000 1.000000 87 O c 0.338650 0.111190 0.135800 -1.60000 1.000000 88 O c 0.888810 0.111190 0.964150 -1.60000 1.000000 89 O c 0.888810 0.111190 0.186340 -1.60000 1.000000 90 O c 0.702730 0.297270 0.888910 -1.60000 1.000000 91 O c 0.338650 0.111190 0.086390 -1.60000 1.000000 92 O c 0.338650 0.111190 0.864200 -1.60000 1.000000 93 O c 0.111190 0.661350 0.086390 -1.60000 1.000000 94 O c 0.111190 0.661350 0.864200 -1.60000 1.000000 95 O c 0.111190 0.111190 0.035850 -1.60000 1.000000 96 O c 0.111190 0.111190 0.813660 -1.60000 1.000000 97 O c 0.297270 0.297270 0.111090 -1.60000 1.000000 98 O c 0.661350 0.888810 0.086390 -1.60000 1.000000 99 O c 0.661350 0.888810 0.864200 -1.60000 1.000000 100 O c 0.888810 0.338650 0.086390 -1.60000 1.000000 101 O c 0.888810 0.338650 0.864200 -1.60000 1.000000 102 O c 0.888810 0.888810 0.035850 -1.60000 1.000000 103 O c 0.888810 0.888810 0.813660 -1.60000 1.000000 104 O c 0.702730 0.702730 0.111090 -1.60000 1.000000 105 O c 0.216330 0.500000 0.888910 -1.60000 1.000000 106 O c 0.783670 0.500000 0.888910 -1.60000 1.000000 107 O c 0.500000 0.783670 0.111090 -1.60000 1.000000 108 O c 0.500000 0.216330 0.111090 -1.60000 1.000000 109 O c 0.500000 0.216330 0.888910 -1.60000 1.000000 110 O c 0.500000 0.783670 0.888910 -1.60000 1.000000 111 O c 0.216330 0.500000 0.111090 -1.60000 1.000000 112 O c 0.783670 0.500000 0.111090 -1.60000 1.000000 113 O c 0.000000 0.216330 0.777810 -1.60000 1.000000 114 O c 0.000000 0.297270 0.954960 -1.60000 1.000000 115 O c 0.000000 0.297270 0.177140 -1.60000 1.000000 116 O c 0.000000 0.216330 0.000000 -1.60000 1.000000 117 O c 0.000000 0.783670 0.777810 -1.60000 1.000000 118 O c 0.000000 0.702730 0.954960 -1.60000 1.000000 119 O c 0.000000 0.702730 0.177140 -1.60000 1.000000 120 O c 0.000000 0.783670 0.000000 -1.60000 1.000000 121 O c 0.216330 0.000000 0.222190 -1.60000 1.000000 122 O c 0.297270 0.000000 0.045040 -1.60000 1.000000 123 O c 0.297270 0.000000 0.822860 -1.60000 1.000000 124 O c 0.216330 0.000000 0.000000 -1.60000 1.000000 125 O c 0.783670 0.000000 0.222190 -1.60000 1.000000 126 O c 0.702730 0.000000 0.045040 -1.60000 1.000000 127 O c 0.702730 0.000000 0.822860 -1.60000 1.000000 128 O c 0.783670 0.000000 0.000000 -1.60000 1.000000 129 O c 0.702730 0.000000 0.954960 -1.60000 1.000000 130 O c 0.702730 0.000000 0.177140 -1.60000 1.000000 131 O c 0.297270 0.000000 0.954960 -1.60000 1.000000 132 O c 0.297270 0.000000 0.177140 -1.60000 1.000000 133 O c 0.000000 0.297270 0.045040 -1.60000 1.000000 134 O c 0.000000 0.297270 0.822860 -1.60000 1.000000 135 O c 0.000000 0.702730 0.045040 -1.60000 1.000000 136 O c 0.000000 0.702730 0.822860 -1.60000 1.000000 137 O c 0.500000 0.000000 0.936970 -1.60000 1.000000 138 O c 0.500000 0.000000 0.159160 -1.60000 1.000000 139 O c 0.000000 0.500000 0.063030 -1.60000 1.000000 140 O c 0.000000 0.500000 0.840840 -1.60000 1.000000 141 O c 0.000000 0.500000 0.936970 -1.60000 1.000000 142 O c 0.000000 0.500000 0.159160 -1.60000 1.000000 143 O c 0.500000 0.000000 0.063030 -1.60000 1.000000 144 O c 0.500000 0.000000 0.840840 -1.60000 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 -------------------------------------------------------------------------------- Si Core 14 28.09 3.200000 1.200 0.000 2.100 O Core 8 16.00 -1.600000 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 ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = -3949.56056815 eV Monopole - monopole (recip)= -809.90818365 eV Monopole - monopole (total)= -4759.46875181 eV -------------------------------------------------------------------------------- Total lattice energy = -4759.46875181 eV -------------------------------------------------------------------------------- Total lattice energy = -459215.9794 kJ/(mole unit cells) -------------------------------------------------------------------------------- Electrostatic potential at atomic positions : ------------------------------------------------------------------------------- Site Atomic Potential Derivatives (V/Angs) No. Label (V) x y z ------------------------------------------------------------------------------- 1 Si c -34.628911 -2.360281 0.810415 0.072759 2 Si c -34.350132 -0.896146 -2.492641 -0.071197 3 Si c -34.628911 2.360281 -0.810415 0.072759 4 Si c -34.350132 0.896146 2.492641 -0.071197 5 Si c -34.628911 0.810415 2.360281 -0.072759 6 Si c -34.350132 -2.492641 0.896146 0.071197 7 Si c -34.628911 -0.810415 -2.360281 -0.072759 8 Si c -34.350132 2.492641 -0.896146 0.071197 9 Si c -34.628911 -2.360281 -0.810415 0.072759 10 Si c -34.350132 -0.896146 2.492641 -0.071197 11 Si c -34.628911 2.360281 0.810415 0.072759 12 Si c -34.350132 0.896146 -2.492641 -0.071197 13 Si c -34.628911 0.810415 -2.360281 -0.072759 14 Si c -34.350132 -2.492641 -0.896146 0.071197 15 Si c -34.628911 -0.810415 2.360281 -0.072759 16 Si c -34.350132 2.492641 0.896146 0.071197 17 Si c -34.486093 -0.000000 -2.418408 0.864694 18 Si c -30.184687 -0.000000 0.372489 6.070070 19 Si c -34.544790 -0.000000 0.842579 -2.373723 20 Si c -33.683774 -0.000000 0.849650 -1.958189 21 Si c -34.486093 -0.000000 2.418408 0.864694 22 Si c -30.184687 -0.000000 -0.372489 6.070070 23 Si c -34.544790 -0.000000 -0.842579 -2.373723 24 Si c -33.683774 -0.000000 -0.849650 -1.958189 25 Si c -34.486093 -2.418408 -0.000000 -0.864694 26 Si c -30.184687 0.372489 -0.000000 -6.070070 27 Si c -34.544790 0.842579 -0.000000 2.373723 28 Si c -33.683774 0.849650 -0.000000 1.958189 29 Si c -34.486093 2.418408 -0.000000 -0.864694 30 Si c -30.184687 -0.372489 -0.000000 -6.070070 31 Si c -34.544790 -0.842579 -0.000000 2.373723 32 Si c -33.683774 -0.849650 -0.000000 1.958189 33 Si c -34.473441 2.408298 -0.000000 0.854823 34 Si c -36.788430 2.958617 -0.000000 -1.322760 35 Si c -34.407124 0.871708 -0.000000 -2.449117 36 Si c -35.162206 0.790554 -0.000000 -2.765986 37 Si c -34.473441 -2.408298 -0.000000 0.854823 38 Si c -36.788430 -2.958617 0.000000 -1.322760 39 Si c -34.407124 -0.871708 -0.000000 -2.449117 40 Si c -35.162206 -0.790554 -0.000000 -2.765986 41 Si c -34.473441 -0.000000 -2.408298 -0.854823 42 Si c -36.788430 -0.000000 -2.958617 1.322760 43 Si c -34.407124 -0.000000 -0.871708 2.449117 44 Si c -35.162206 -0.000000 -0.790554 2.765986 45 Si c -34.473441 -0.000000 2.408298 -0.854823 46 Si c -36.788430 -0.000000 2.958617 1.322760 47 Si c -34.407124 -0.000000 0.871708 2.449117 48 Si c -35.162206 -0.000000 0.790554 2.765986 49 O c 28.425565 -4.218024 5.842723 -4.199884 50 O c 28.882036 -4.387515 5.931487 -4.026868 51 O c 28.595451 -5.895944 -4.264585 -4.291441 52 O c 28.162615 -5.774172 -4.163585 -4.421666 53 O c 28.510002 -4.237968 -4.247344 5.868627 54 O c 28.545670 -5.381458 -2.779572 5.690615 55 O c 27.063331 -4.025270 -4.151977 0.009956 56 O c 28.425565 4.218024 -5.842723 -4.199884 57 O c 28.882036 4.387515 -5.931487 -4.026868 58 O c 28.595451 5.895944 4.264585 -4.291441 59 O c 28.162615 5.774172 4.163585 -4.421666 60 O c 28.510002 4.237968 4.247344 5.868627 61 O c 28.545670 5.381458 2.779572 5.690615 62 O c 27.063331 4.025270 4.151977 0.009956 63 O c 28.425565 5.842723 4.218024 4.199884 64 O c 28.882036 5.931487 4.387515 4.026868 65 O c 28.595451 -4.264585 5.895944 4.291441 66 O c 28.162615 -4.163585 5.774172 4.421666 67 O c 28.510002 -4.247344 4.237968 -5.868627 68 O c 28.545670 -2.779572 5.381458 -5.690615 69 O c 27.063331 -4.151977 4.025270 -0.009956 70 O c 28.425565 -5.842723 -4.218024 4.199884 71 O c 28.882036 -5.931487 -4.387515 4.026868 72 O c 28.595451 4.264585 -5.895944 4.291441 73 O c 28.162615 4.163585 -5.774172 4.421666 74 O c 28.510002 4.247344 -4.237968 -5.868627 75 O c 28.545670 2.779572 -5.381458 -5.690615 76 O c 27.063331 4.151977 -4.025270 -0.009956 77 O c 28.425565 -4.218024 -5.842723 -4.199884 78 O c 28.882036 -4.387515 -5.931487 -4.026868 79 O c 28.595451 -5.895944 4.264585 -4.291441 80 O c 28.162615 -5.774172 4.163585 -4.421666 81 O c 28.510002 -4.237968 4.247344 5.868627 82 O c 28.545670 -5.381458 2.779572 5.690615 83 O c 27.063331 -4.025270 4.151977 0.009956 84 O c 28.425565 4.218024 5.842723 -4.199884 85 O c 28.882036 4.387515 5.931487 -4.026868 86 O c 28.595451 5.895944 -4.264585 -4.291441 87 O c 28.162615 5.774172 -4.163585 -4.421666 88 O c 28.510002 4.237968 -4.247344 5.868627 89 O c 28.545670 5.381458 -2.779572 5.690615 90 O c 27.063331 4.025270 -4.151977 0.009956 91 O c 28.425565 5.842723 -4.218024 4.199884 92 O c 28.882036 5.931487 -4.387515 4.026868 93 O c 28.595451 -4.264585 -5.895944 4.291441 94 O c 28.162615 -4.163585 -5.774172 4.421666 95 O c 28.510002 -4.247344 -4.237968 -5.868627 96 O c 28.545670 -2.779572 -5.381458 -5.690615 97 O c 27.063331 -4.151977 -4.025270 -0.009956 98 O c 28.425565 -5.842723 4.218024 4.199884 99 O c 28.882036 -5.931487 4.387515 4.026868 100 O c 28.595451 4.264585 5.895944 4.291441 101 O c 28.162615 4.163585 5.774172 4.421666 102 O c 28.510002 4.247344 4.237968 -5.868627 103 O c 28.545670 2.779572 5.381458 -5.690615 104 O c 27.063331 4.151977 4.025270 -0.009956 105 O c 28.089123 -7.744070 0.000000 0.083992 106 O c 28.089123 7.744070 0.000000 0.083992 107 O c 28.089123 0.000000 7.744070 -0.083992 108 O c 28.089123 0.000000 -7.744070 -0.083992 109 O c 28.384713 0.000000 -7.877463 -0.061171 110 O c 28.384713 0.000000 7.877463 -0.061171 111 O c 28.384713 -7.877463 0.000000 0.061171 112 O c 28.384713 7.877463 0.000000 0.061171 113 O c 17.265604 -0.000000 -4.774952 12.034082 114 O c 27.062264 -0.000000 -4.091535 -4.061655 115 O c 29.175936 -0.000000 -4.373530 -2.428419 116 O c 28.254988 -0.000000 -7.793602 0.004748 117 O c 17.265604 -0.000000 4.774952 12.034082 118 O c 27.062264 -0.000000 4.091535 -4.061655 119 O c 29.175936 -0.000000 4.373530 -2.428419 120 O c 28.254988 -0.000000 7.793602 0.004748 121 O c 17.265604 -4.774952 -0.000000 -12.034082 122 O c 27.062264 -4.091535 -0.000000 4.061655 123 O c 29.175936 -4.373530 -0.000000 2.428419 124 O c 28.254988 -7.793602 -0.000000 -0.004748 125 O c 17.265604 4.774952 -0.000000 -12.034082 126 O c 27.062264 4.091535 -0.000000 4.061655 127 O c 29.175936 4.373530 -0.000000 2.428419 128 O c 28.254988 7.793602 -0.000000 -0.004748 129 O c 27.111170 4.073146 -0.000000 -4.091918 130 O c 25.702817 4.136316 -0.000000 -4.951277 131 O c 27.111170 -4.073146 -0.000000 -4.091918 132 O c 25.702817 -4.136316 -0.000000 -4.951277 133 O c 27.111170 -0.000000 -4.073146 4.091918 134 O c 25.702817 -0.000000 -4.136316 4.951277 135 O c 27.111170 -0.000000 4.073146 4.091918 136 O c 25.702817 -0.000000 4.136316 4.951277 137 O c 28.327682 0.000000 -0.000000 -7.828344 138 O c 27.382086 0.000000 -0.000000 -8.185987 139 O c 28.327682 -0.000000 0.000000 7.828344 140 O c 27.382086 -0.000000 0.000000 8.185987 141 O c 28.197418 -0.000000 0.000000 -7.756538 142 O c 29.174355 -0.000000 0.000000 -7.393607 143 O c 28.197418 0.000000 -0.000000 7.756538 144 O c 29.174355 0.000000 -0.000000 7.393607 ------------------------------------------------------------------------------- Electric Field Gradients at atomic positions : ------------------------------------------------------------------------------- Site no. EFGs (V/Angs**2) xx xy yy xz yz zz ------------------------------------------------------------------------------- 1 0.4137 -1.5832 0.4784 -0.0211 0.0262 -0.8921 2 0.4281 1.5778 0.3916 0.0112 0.0517 -0.8197 3 0.4137 -1.5832 0.4784 0.0211 -0.0262 -0.8921 4 0.4281 1.5778 0.3916 -0.0112 -0.0517 -0.8197 5 0.4784 1.5832 0.4137 -0.0262 -0.0211 -0.8921 6 0.3916 -1.5778 0.4281 -0.0517 0.0112 -0.8197 7 0.4784 1.5832 0.4137 0.0262 0.0211 -0.8921 8 0.3916 -1.5778 0.4281 0.0517 -0.0112 -0.8197 9 0.4137 1.5832 0.4784 -0.0211 -0.0262 -0.8921 10 0.4281 -1.5778 0.3916 0.0112 -0.0517 -0.8197 11 0.4137 1.5832 0.4784 0.0211 0.0262 -0.8921 12 0.4281 -1.5778 0.3916 -0.0112 0.0517 -0.8197 13 0.4784 -1.5832 0.4137 -0.0262 0.0211 -0.8921 14 0.3916 1.5778 0.4281 -0.0517 -0.0112 -0.8197 15 0.4784 -1.5832 0.4137 0.0262 -0.0211 -0.8921 16 0.3916 1.5778 0.4281 0.0517 0.0112 -0.8197 17 -0.8526 0.0000 0.3981 0.0000 -1.5723 0.4544 18 -5.4078 0.0000 -2.9183 0.0000 2.6636 8.3260 19 -0.8405 0.0000 0.4552 0.0000 -1.5711 0.3854 20 -1.0754 0.0000 0.4011 0.0000 -1.6847 0.6743 21 -0.8526 -0.0000 0.3981 0.0000 1.5723 0.4544 22 -5.4078 -0.0000 -2.9183 0.0000 -2.6636 8.3260 23 -0.8405 -0.0000 0.4552 0.0000 1.5711 0.3854 24 -1.0754 -0.0000 0.4011 0.0000 1.6847 0.6743 25 0.3981 0.0000 -0.8526 1.5723 -0.0000 0.4544 26 -2.9183 0.0000 -5.4078 -2.6636 -0.0000 8.3260 27 0.4552 0.0000 -0.8405 1.5711 -0.0000 0.3854 28 0.4011 0.0000 -1.0754 1.6847 -0.0000 0.6743 29 0.3981 -0.0000 -0.8526 -1.5723 -0.0000 0.4544 30 -2.9183 -0.0000 -5.4078 2.6636 -0.0000 8.3260 31 0.4552 -0.0000 -0.8405 -1.5711 -0.0000 0.3854 32 0.4011 -0.0000 -1.0754 -1.6847 -0.0000 0.6743 33 0.4003 -0.0000 -0.8584 1.5802 0.0000 0.4581 34 1.1470 -0.0000 0.5913 1.6572 0.0000 -1.7383 35 0.4400 0.0000 -0.8640 -1.5858 0.0000 0.4240 36 0.5206 0.0000 -0.7481 -1.5695 0.0000 0.2275 37 0.4003 0.0000 -0.8584 -1.5802 0.0000 0.4581 38 1.1470 0.0000 0.5913 -1.6572 0.0000 -1.7383 39 0.4400 -0.0000 -0.8640 1.5858 0.0000 0.4240 40 0.5206 -0.0000 -0.7481 1.5695 0.0000 0.2275 41 -0.8584 0.0000 0.4003 -0.0000 1.5802 0.4581 42 0.5913 0.0000 1.1470 -0.0000 1.6572 -1.7383 43 -0.8640 -0.0000 0.4400 -0.0000 -1.5858 0.4240 44 -0.7481 -0.0000 0.5206 -0.0000 -1.5695 0.2275 45 -0.8584 -0.0000 0.4003 -0.0000 -1.5802 0.4581 46 0.5913 -0.0000 1.1470 -0.0000 -1.6572 -1.7383 47 -0.8640 0.0000 0.4400 -0.0000 1.5858 0.4240 48 -0.7481 0.0000 0.5206 -0.0000 1.5695 0.2275 49 7.5573 -2.2064 -15.0898 -23.2764 -2.1977 7.5325 50 7.4844 -2.2024 -15.1500 -23.3464 -2.2001 7.6656 51 -15.1105 2.2053 7.5295 2.2236 -23.2502 7.5810 52 -15.0452 2.2292 7.6023 2.2398 -23.2054 7.4428 53 7.5535 -23.2630 7.5478 -2.2120 -2.2055 -15.1012 54 7.5643 -23.8609 7.9941 -3.2164 -0.8063 -15.5585 55 9.6174 -26.0310 9.6490 -0.0251 0.0395 -19.2664 56 7.5573 -2.2064 -15.0898 23.2764 2.1977 7.5325 57 7.4844 -2.2024 -15.1500 23.3464 2.2001 7.6656 58 -15.1105 2.2053 7.5295 -2.2236 23.2502 7.5810 59 -15.0452 2.2292 7.6023 -2.2398 23.2054 7.4428 60 7.5535 -23.2630 7.5478 2.2120 2.2055 -15.1012 61 7.5643 -23.8609 7.9941 3.2164 0.8063 -15.5585 62 9.6174 -26.0310 9.6490 0.0251 -0.0395 -19.2664 63 -15.0898 2.2064 7.5573 2.1977 -23.2764 7.5325 64 -15.1500 2.2024 7.4844 2.2001 -23.3464 7.6656 65 7.5295 -2.2053 -15.1105 23.2502 2.2236 7.5810 66 7.6023 -2.2292 -15.0452 23.2054 2.2398 7.4428 67 7.5478 23.2630 7.5535 2.2055 -2.2120 -15.1012 68 7.9941 23.8609 7.5643 0.8063 -3.2164 -15.5585 69 9.6490 26.0310 9.6174 -0.0395 -0.0251 -19.2664 70 -15.0898 2.2064 7.5573 -2.1977 23.2764 7.5325 71 -15.1500 2.2024 7.4844 -2.2001 23.3464 7.6656 72 7.5295 -2.2053 -15.1105 -23.2502 -2.2236 7.5810 73 7.6023 -2.2292 -15.0452 -23.2054 -2.2398 7.4428 74 7.5478 23.2630 7.5535 -2.2055 2.2120 -15.1012 75 7.9941 23.8609 7.5643 -0.8063 3.2164 -15.5585 76 9.6490 26.0310 9.6174 0.0395 0.0251 -19.2664 77 7.5573 2.2064 -15.0898 -23.2764 2.1977 7.5325 78 7.4844 2.2024 -15.1500 -23.3464 2.2001 7.6656 79 -15.1105 -2.2053 7.5295 2.2236 23.2502 7.5810 80 -15.0452 -2.2292 7.6023 2.2398 23.2054 7.4428 81 7.5535 23.2630 7.5478 -2.2120 2.2055 -15.1012 82 7.5643 23.8609 7.9941 -3.2164 0.8063 -15.5585 83 9.6174 26.0310 9.6490 -0.0251 -0.0395 -19.2664 84 7.5573 2.2064 -15.0898 23.2764 -2.1977 7.5325 85 7.4844 2.2024 -15.1500 23.3464 -2.2001 7.6656 86 -15.1105 -2.2053 7.5295 -2.2236 -23.2502 7.5810 87 -15.0452 -2.2292 7.6023 -2.2398 -23.2054 7.4428 88 7.5535 23.2630 7.5478 2.2120 -2.2055 -15.1012 89 7.5643 23.8609 7.9941 3.2164 -0.8063 -15.5585 90 9.6174 26.0310 9.6490 0.0251 0.0395 -19.2664 91 -15.0898 -2.2064 7.5573 2.1977 23.2764 7.5325 92 -15.1500 -2.2024 7.4844 2.2001 23.3464 7.6656 93 7.5295 2.2053 -15.1105 23.2502 -2.2236 7.5810 94 7.6023 2.2292 -15.0452 23.2054 -2.2398 7.4428 95 7.5478 -23.2630 7.5535 2.2055 2.2120 -15.1012 96 7.9941 -23.8609 7.5643 0.8063 3.2164 -15.5585 97 9.6490 -26.0310 9.6174 -0.0395 0.0251 -19.2664 98 -15.0898 -2.2064 7.5573 -2.1977 -23.2764 7.5325 99 -15.1500 -2.2024 7.4844 -2.2001 -23.3464 7.6656 100 7.5295 2.2053 -15.1105 -23.2502 2.2236 7.5810 101 7.6023 2.2292 -15.0452 -23.2054 2.2398 7.4428 102 7.5478 -23.2630 7.5535 -2.2055 -2.2120 -15.1012 103 7.9941 -23.8609 7.5643 -0.8063 -3.2164 -15.5585 104 9.6490 -26.0310 9.6174 0.0395 -0.0251 -19.2664 105 -14.2006 -0.0000 32.9125 -0.0256 -0.0000 -18.7119 106 -14.2006 0.0000 32.9125 0.0256 -0.0000 -18.7119 107 32.9125 0.0000 -14.2006 0.0000 -0.0256 -18.7119 108 32.9125 -0.0000 -14.2006 -0.0000 0.0256 -18.7119 109 32.8547 -0.0000 -14.2083 -0.0000 0.0434 -18.6464 110 32.8547 0.0000 -14.2083 -0.0000 -0.0434 -18.6464 111 -14.2083 -0.0000 32.8547 -0.0434 -0.0000 -18.6464 112 -14.2083 0.0000 32.8547 0.0434 -0.0000 -18.6464 113 -8.9813 0.0000 -7.0811 -0.0000 -7.2076 16.0624 114 -19.2583 0.0000 9.6411 0.0000 -26.0233 9.6172 115 -20.2313 0.0000 9.1034 0.0000 -26.7959 11.1279 116 -18.6677 0.0000 -14.2005 0.0000 0.0031 32.8682 117 -8.9813 -0.0000 -7.0811 -0.0000 7.2076 16.0624 118 -19.2583 -0.0000 9.6411 0.0000 26.0233 9.6172 119 -20.2313 -0.0000 9.1034 0.0000 26.7959 11.1279 120 -18.6677 -0.0000 -14.2005 -0.0000 -0.0031 32.8682 121 -7.0811 0.0000 -8.9813 7.2076 0.0000 16.0624 122 9.6411 0.0000 -19.2583 26.0233 -0.0000 9.6172 123 9.1034 0.0000 -20.2313 26.7959 -0.0000 11.1279 124 -14.2005 0.0000 -18.6677 -0.0031 -0.0000 32.8682 125 -7.0811 -0.0000 -8.9813 -7.2076 0.0000 16.0624 126 9.6411 -0.0000 -19.2583 -26.0233 -0.0000 9.6172 127 9.1034 -0.0000 -20.2313 -26.7959 -0.0000 11.1279 128 -14.2005 -0.0000 -18.6677 0.0031 -0.0000 32.8682 129 9.6377 -0.0000 -19.2689 26.0344 0.0000 9.6311 130 9.8304 -0.0000 -18.8704 25.8249 0.0000 9.0400 131 9.6377 0.0000 -19.2689 -26.0344 0.0000 9.6311 132 9.8304 0.0000 -18.8704 -25.8249 0.0000 9.0400 133 -19.2689 0.0000 9.6377 -0.0000 26.0344 9.6311 134 -18.8704 0.0000 9.8304 -0.0000 25.8249 9.0400 135 -19.2689 -0.0000 9.6377 -0.0000 -26.0344 9.6311 136 -18.8704 -0.0000 9.8304 -0.0000 -25.8249 9.0400 137 32.8797 -0.0000 -18.6868 -0.0000 0.0000 -14.1929 138 32.8877 -0.0000 -18.5562 -0.0000 0.0000 -14.3314 139 -18.6868 0.0000 32.8797 -0.0000 0.0000 -14.1929 140 -18.5562 0.0000 32.8877 -0.0000 0.0000 -14.3314 141 -18.6683 -0.0000 32.8962 0.0000 -0.0000 -14.2280 142 -18.8816 -0.0000 32.9538 0.0000 -0.0000 -14.0722 143 32.8962 0.0000 -18.6683 0.0000 -0.0000 -14.2280 144 32.9538 0.0000 -18.8816 0.0000 -0.0000 -14.0722 ------------------------------------------------------------------------------- EFG Tensor properties : ------------------------------------------------------------------------------- Site no. Diagonalised EFGs (V/Angs**2) eVzz/h Asymmetry xx yy zz (MHz/barn) Parameter ------------------------------------------------------------------------------- 1 -0.8924 -1.1375 2.0299 4.9083 0.1207 2 -0.8180 -1.1705 1.9885 4.8081 0.1772 3 -0.8924 -1.1375 2.0299 4.9083 0.1207 4 -0.8180 -1.1705 1.9885 4.8081 0.1772 5 -0.8924 -1.1375 2.0299 4.9083 0.1207 6 -0.8180 -1.1705 1.9885 4.8081 0.1772 7 -0.8924 -1.1375 2.0299 4.9083 0.1207 8 -0.8180 -1.1705 1.9885 4.8081 0.1772 9 -0.8924 -1.1375 2.0299 4.9083 0.1207 10 -0.8180 -1.1705 1.9885 4.8081 0.1772 11 -0.8924 -1.1375 2.0299 4.9083 0.1207 12 -0.8180 -1.1705 1.9885 4.8081 0.1772 13 -0.8924 -1.1375 2.0299 4.9083 0.1207 14 -0.8180 -1.1705 1.9885 4.8081 0.1772 15 -0.8924 -1.1375 2.0299 4.9083 0.1207 16 -0.8180 -1.1705 1.9885 4.8081 0.1772 17 -0.8526 -1.1463 1.9988 4.8332 0.1470 18 -3.5173 -5.4078 8.9251 21.5806 0.2118 19 -0.8405 -1.1512 1.9917 4.8160 0.1560 20 -1.0754 -1.1525 2.2279 5.3871 0.0346 21 -0.8526 -1.1463 1.9988 4.8332 0.1470 22 -3.5173 -5.4078 8.9251 21.5806 0.2118 23 -0.8405 -1.1512 1.9917 4.8160 0.1560 24 -1.0754 -1.1525 2.2279 5.3871 0.0346 25 -0.8526 -1.1463 1.9988 4.8332 0.1470 26 -3.5173 -5.4078 8.9251 21.5806 0.2118 27 -0.8405 -1.1512 1.9917 4.8160 0.1560 28 -1.0754 -1.1525 2.2279 5.3871 0.0346 29 -0.8526 -1.1463 1.9988 4.8332 0.1470 30 -3.5173 -5.4078 8.9251 21.5806 0.2118 31 -0.8405 -1.1512 1.9917 4.8160 0.1560 32 -1.0754 -1.1525 2.2279 5.3871 0.0346 33 -0.8584 -1.1512 2.0097 4.8593 0.1457 34 0.5913 1.9016 -2.4928 6.0276 0.5256 35 -0.8640 -1.1538 2.0178 4.8789 0.1436 36 -0.7481 -1.2023 1.9504 4.7159 0.2329 37 -0.8584 -1.1512 2.0097 4.8593 0.1457 38 0.5913 1.9016 -2.4928 6.0276 0.5256 39 -0.8640 -1.1538 2.0178 4.8789 0.1436 40 -0.7481 -1.2023 1.9504 4.7159 0.2329 41 -0.8584 -1.1512 2.0097 4.8593 0.1457 42 0.5913 1.9016 -2.4928 6.0276 0.5256 43 -0.8640 -1.1538 2.0178 4.8789 0.1436 44 -0.7481 -1.2023 1.9504 4.7159 0.2329 45 -0.8584 -1.1512 2.0097 4.8593 0.1457 46 0.5913 1.9016 -2.4928 6.0276 0.5256 47 -0.8640 -1.1538 2.0178 4.8789 0.1436 48 -0.7481 -1.2023 1.9504 4.7159 0.2329 49 -12.2800 -18.5413 30.8213 74.5249 0.2031 50 -12.3323 -18.5893 30.9216 74.7674 0.2024 51 -12.2575 -18.5480 30.8055 74.4867 0.2042 52 -12.1879 -18.5402 30.7281 74.2995 0.2067 53 -12.2682 -18.5454 30.8136 74.5063 0.2037 54 -12.9912 -18.7106 31.7018 76.6540 0.1804 55 -16.3978 -19.2665 35.6643 86.2351 0.0804 56 -12.2800 -18.5413 30.8213 74.5249 0.2031 57 -12.3323 -18.5893 30.9216 74.7674 0.2024 58 -12.2575 -18.5480 30.8055 74.4867 0.2042 59 -12.1879 -18.5402 30.7281 74.2995 0.2067 60 -12.2682 -18.5454 30.8136 74.5063 0.2037 61 -12.9912 -18.7106 31.7018 76.6540 0.1804 62 -16.3978 -19.2665 35.6643 86.2351 0.0804 63 -12.2800 -18.5413 30.8213 74.5249 0.2031 64 -12.3323 -18.5893 30.9216 74.7674 0.2024 65 -12.2575 -18.5480 30.8055 74.4867 0.2042 66 -12.1879 -18.5402 30.7281 74.2995 0.2067 67 -12.2682 -18.5454 30.8136 74.5063 0.2037 68 -12.9912 -18.7106 31.7018 76.6540 0.1804 69 -16.3978 -19.2665 35.6643 86.2351 0.0804 70 -12.2800 -18.5413 30.8213 74.5249 0.2031 71 -12.3323 -18.5893 30.9216 74.7674 0.2024 72 -12.2575 -18.5480 30.8055 74.4867 0.2042 73 -12.1879 -18.5402 30.7281 74.2995 0.2067 74 -12.2682 -18.5454 30.8136 74.5063 0.2037 75 -12.9912 -18.7106 31.7018 76.6540 0.1804 76 -16.3978 -19.2665 35.6643 86.2351 0.0804 77 -12.2800 -18.5413 30.8213 74.5249 0.2031 78 -12.3323 -18.5893 30.9216 74.7674 0.2024 79 -12.2575 -18.5480 30.8055 74.4867 0.2042 80 -12.1879 -18.5402 30.7281 74.2995 0.2067 81 -12.2682 -18.5454 30.8136 74.5063 0.2037 82 -12.9912 -18.7106 31.7018 76.6540 0.1804 83 -16.3978 -19.2665 35.6643 86.2351 0.0804 84 -12.2800 -18.5413 30.8213 74.5249 0.2031 85 -12.3323 -18.5893 30.9216 74.7674 0.2024 86 -12.2575 -18.5480 30.8055 74.4867 0.2042 87 -12.1879 -18.5402 30.7281 74.2995 0.2067 88 -12.2682 -18.5454 30.8136 74.5063 0.2037 89 -12.9912 -18.7106 31.7018 76.6540 0.1804 90 -16.3978 -19.2665 35.6643 86.2351 0.0804 91 -12.2800 -18.5413 30.8213 74.5249 0.2031 92 -12.3323 -18.5893 30.9216 74.7674 0.2024 93 -12.2575 -18.5480 30.8055 74.4867 0.2042 94 -12.1879 -18.5402 30.7281 74.2995 0.2067 95 -12.2682 -18.5454 30.8136 74.5063 0.2037 96 -12.9912 -18.7106 31.7018 76.6540 0.1804 97 -16.3978 -19.2665 35.6643 86.2351 0.0804 98 -12.2800 -18.5413 30.8213 74.5249 0.2031 99 -12.3323 -18.5893 30.9216 74.7674 0.2024 100 -12.2575 -18.5480 30.8055 74.4867 0.2042 101 -12.1879 -18.5402 30.7281 74.2995 0.2067 102 -12.2682 -18.5454 30.8136 74.5063 0.2037 103 -12.9912 -18.7106 31.7018 76.6540 0.1804 104 -16.3978 -19.2665 35.6643 86.2351 0.0804 105 -14.2005 -18.7120 32.9125 79.5814 0.1371 106 -14.2005 -18.7120 32.9125 79.5814 0.1371 107 -14.2005 -18.7120 32.9125 79.5814 0.1371 108 -14.2005 -18.7120 32.9125 79.5814 0.1371 109 -14.2079 -18.6468 32.8547 79.4415 0.1351 110 -14.2079 -18.6468 32.8547 79.4415 0.1351 111 -14.2079 -18.6468 32.8547 79.4415 0.1351 112 -14.2079 -18.6468 32.8547 79.4415 0.1351 113 -8.9813 -9.1422 18.1236 43.8222 0.0089 114 -16.3942 -19.2583 35.6524 86.2064 0.0803 115 -16.6994 -20.2313 36.9307 89.2971 0.0956 116 -14.2005 -18.6677 32.8682 79.4743 0.1359 117 -8.9813 -9.1422 18.1236 43.8222 0.0089 118 -16.3942 -19.2583 35.6524 86.2064 0.0803 119 -16.6994 -20.2313 36.9307 89.2971 0.0956 120 -14.2005 -18.6677 32.8682 79.4743 0.1359 121 -8.9813 -9.1422 18.1236 43.8222 0.0089 122 -16.3942 -19.2583 35.6524 86.2064 0.0803 123 -16.6994 -20.2313 36.9307 89.2971 0.0956 124 -14.2005 -18.6677 32.8682 79.4743 0.1359 125 -8.9813 -9.1422 18.1236 43.8222 0.0089 126 -16.3942 -19.2583 35.6524 86.2064 0.0803 127 -16.6994 -20.2313 36.9307 89.2971 0.0956 128 -14.2005 -18.6677 32.8682 79.4743 0.1359 129 -16.4000 -19.2689 35.6688 86.2461 0.0804 130 -16.3927 -18.8704 35.2631 85.2650 0.0703 131 -16.4000 -19.2689 35.6688 86.2461 0.0804 132 -16.3927 -18.8704 35.2631 85.2650 0.0703 133 -16.4000 -19.2689 35.6688 86.2461 0.0804 134 -16.3927 -18.8704 35.2631 85.2650 0.0703 135 -16.4000 -19.2689 35.6688 86.2461 0.0804 136 -16.3927 -18.8704 35.2631 85.2650 0.0703 137 -14.1929 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1.0000 1.0000 0.9474 2.661755 0.00000 0.00000 1.87932 1.0000 1.0000 1.0000 8.732207 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Total time to end of potential grid = 3.2040 Peak dynamic memory used = 0.90 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 3.1561 Calculation of real space energy and derivatives 0.0348 -------------------------------------------------------------------------------- Total CPU time 3.1960 -------------------------------------------------------------------------------- CIF file written as lta.cif Job Finished at 08:37.14 1st August 2018