********************************************************************************
* 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 -18.6868 32.8797 79.5021 0.1367
138 -14.3314 -18.5562 32.8877 79.5214 0.1285
139 -14.1929 -18.6868 32.8797 79.5021 0.1367
140 -14.3314 -18.5562 32.8877 79.5214 0.1285
141 -14.2280 -18.6683 32.8962 79.5421 0.1350
142 -14.0722 -18.8816 32.9538 79.6813 0.1459
143 -14.2280 -18.6683 32.8962 79.5421 0.1350
144 -14.0722 -18.8816 32.9538 79.6813 0.1459
-------------------------------------------------------------------------------
Total time to end of lattice properties = 0.2670 s
Electrostatic potential on a grid :
Number of steps = 9 X 9 X 19
Grid size = 10 X 10 X 20
-------------------------------------------------------------------------------
x y z Potential Derivatives (V/Angs)
(Fractional) (V) x y z
-------------------------------------------------------------------------------
0.0000 0.0000 0.0000 8.732207 -0.00000 -0.00000 0.00000
0.0000 0.0000 0.0526 2.661755 -0.00000 -0.00000 -1.87932
0.0000 0.0000 0.1053 1.440957 0.00000 0.00000 0.00885
0.0000 0.0000 0.1579 1.882321 -0.00000 -0.00000 0.68635
0.0000 0.0000 0.2105 5.964030 -0.00000 0.00000 -2.96627
0.0000 0.0000 0.2632 -1.306978 -0.00000 0.00000 -0.53849
0.0000 0.0000 0.3158 -1.640581 -0.00000 0.00000 0.01044
0.0000 0.0000 0.3684 -1.609706 -0.00000 0.00000 0.00697
0.0000 0.0000 0.4211 -1.598637 0.00000 0.00000 0.00181
0.0000 0.0000 0.4737 -1.596013 0.00000 0.00000 0.00033
0.0000 0.0000 0.5263 -1.596013 0.00000 -0.00000 -0.00033
0.0000 0.0000 0.5789 -1.598637 0.00000 -0.00000 -0.00181
0.0000 0.0000 0.6316 -1.609706 0.00000 -0.00000 -0.00697
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1.0000 0.0000 0.8947 1.440957 -0.00000 -0.00000 -0.00885
1.0000 0.0000 0.9474 2.661755 0.00000 -0.00000 1.87932
1.0000 0.0000 1.0000 8.732207 0.00000 -0.00000 -0.00000
1.0000 0.1111 0.0000 7.198827 -0.00000 -6.10972 0.00142
1.0000 0.1111 0.0526 4.548015 -0.00000 5.56531 -6.82872
1.0000 0.1111 0.1053 1.502524 -0.00000 0.14107 0.06216
1.0000 0.1111 0.1579 2.486220 -0.00000 1.46879 1.96334
1.0000 0.1111 0.2105 14.026416 -0.00000 15.03230 -14.15677
1.0000 0.1111 0.2632 -0.816601 -0.00000 0.59856 -0.90076
1.0000 0.1111 0.3158 -1.570466 -0.00000 0.09683 -0.03301
1.0000 0.1111 0.3684 -1.596048 -0.00000 0.01948 -0.00049
1.0000 0.1111 0.4211 -1.595661 -0.00000 0.00427 0.00022
1.0000 0.1111 0.4737 -1.595446 -0.00000 0.00082 -0.00008
1.0000 0.1111 0.5263 -1.596346 0.00000 -0.00048 -0.00067
1.0000 0.1111 0.5789 -1.600825 -0.00000 -0.00314 -0.00304
1.0000 0.1111 0.6316 -1.620779 0.00000 -0.01568 -0.01361
1.0000 0.1111 0.6842 -1.717029 0.00000 -0.10331 -0.07101
1.0000 0.1111 0.7368 -2.435962 0.00000 -1.49799 -0.67293
1.0000 0.1111 0.7895 7.282547 -0.00000 3.71056 18.46807
1.0000 0.1111 0.8421 1.980251 -0.00000 0.80832 -1.52655
1.0000 0.1111 0.8947 1.439243 -0.00000 0.05255 -0.02232
1.0000 0.1111 0.9474 4.536349 -0.00000 5.54863 6.83575
1.0000 0.1111 1.0000 7.198827 -0.00000 -6.10972 0.00142
1.0000 0.2222 0.0000 -298.272832 0.00000 4602.39941 0.00496
1.0000 0.2222 0.0526 2.843855 -0.00000 -19.41537 -6.22534
1.0000 0.2222 0.1053 2.081382 -0.00000 0.94818 0.22672
1.0000 0.2222 0.1579 3.728896 -0.00000 0.79833 -1.47636
1.0000 0.2222 0.2105 21.121193 -0.00000 -16.73210 -30.22900
1.0000 0.2222 0.2632 -0.147466 -0.00000 0.29972 -1.19004
1.0000 0.2222 0.3158 -1.416868 -0.00000 0.11989 -0.11650
1.0000 0.2222 0.3684 -1.562543 -0.00000 0.02851 -0.01820
1.0000 0.2222 0.4211 -1.588178 0.00000 0.00648 -0.00376
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1.0000 0.2222 0.7368 -4.145822 0.00000 -0.56667 -2.56999
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1.0000 0.2222 0.8421 2.352356 -0.00000 0.28247 2.53645
1.0000 0.2222 0.8947 1.873308 -0.00000 0.83145 -0.10339
1.0000 0.2222 0.9474 2.803320 -0.00000 -19.44009 6.24942
1.0000 0.2222 1.0000 -298.272832 0.00000 4602.39941 0.00496
1.0000 0.3333 0.0000 -2.642899 0.00000 3.67449 0.00894
1.0000 0.3333 0.0526 -4.533107 0.00000 55.89411 74.05034
1.0000 0.3333 0.1053 5.433172 0.00000 4.35834 -0.14161
1.0000 0.3333 0.1579 50.838077 -0.00000 127.44244 -105.49479
1.0000 0.3333 0.2105 3.989940 -0.00000 -5.58208 0.21558
1.0000 0.3333 0.2632 -0.034592 -0.00000 -0.06830 -0.88700
1.0000 0.3333 0.3158 -1.278627 -0.00000 0.08147 -0.17338
1.0000 0.3333 0.3684 -1.526260 -0.00000 0.02380 -0.03642
1.0000 0.3333 0.4211 -1.579759 0.00000 0.00564 -0.00819
1.0000 0.3333 0.4737 -1.592383 0.00000 0.00109 -0.00229
1.0000 0.3333 0.5263 -1.598136 0.00000 -0.00064 -0.00248
1.0000 0.3333 0.5789 -1.612402 -0.00000 -0.00407 -0.00938
1.0000 0.3333 0.6316 -1.674624 0.00000 -0.01750 -0.04284
1.0000 0.3333 0.6842 -1.977909 0.00000 -0.05134 -0.22055
1.0000 0.3333 0.7368 -3.845615 0.00000 0.64485 -1.51389
1.0000 0.3333 0.7895 -5.493829 0.00000 1.78981 3.60446
1.0000 0.3333 0.8421 49.086225 -0.00000 127.36296 106.54678
1.0000 0.3333 0.8947 5.085834 0.00000 4.27320 0.33201
1.0000 0.3333 0.9474 -4.605320 0.00000 55.87318 -74.00810
1.0000 0.3333 1.0000 -2.642899 0.00000 3.67449 0.00894
1.0000 0.4444 0.0000 -1.256678 0.00000 0.20509 0.01151
1.0000 0.4444 0.0526 -1.525132 0.00000 -29.99528 0.27476
1.0000 0.4444 0.1053 9.063755 0.00000 0.04009 -0.40125
1.0000 0.4444 0.1579 4.636004 0.00000 -84.55765 -22.20545
1.0000 0.4444 0.2105 0.985176 -0.00000 -0.60380 0.38429
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1.0000 0.4444 0.4211 -1.574314 -0.00000 0.00221 -0.01102
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1.0000 0.4444 0.5789 -1.616317 0.00000 -0.00158 -0.01147
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1.0000 0.4444 0.7895 -3.732203 0.00000 0.66258 0.30350
1.0000 0.4444 0.8421 2.886549 0.00000 -84.52895 23.01906
1.0000 0.4444 0.8947 8.639067 0.00000 0.01065 0.62107
1.0000 0.4444 0.9474 -1.617373 0.00000 -30.00334 -0.22137
1.0000 0.4444 1.0000 -1.256678 0.00000 0.20509 0.01151
1.0000 0.5556 0.0000 -1.256678 0.00000 -0.20509 0.01151
1.0000 0.5556 0.0526 -1.525132 0.00000 29.99528 0.27476
1.0000 0.5556 0.1053 9.063755 0.00000 -0.04009 -0.40125
1.0000 0.5556 0.1579 4.636004 0.00000 84.55765 -22.20545
1.0000 0.5556 0.2105 0.985176 -0.00000 0.60380 0.38429
1.0000 0.5556 0.2632 -0.153950 -0.00000 0.06530 -0.57689
1.0000 0.5556 0.3158 -1.206279 -0.00000 -0.02688 -0.19317
1.0000 0.5556 0.3684 -1.503582 -0.00000 -0.00908 -0.04727
1.0000 0.5556 0.4211 -1.574314 -0.00000 -0.00221 -0.01102
1.0000 0.5556 0.4737 -1.591322 -0.00000 -0.00043 -0.00305
1.0000 0.5556 0.5263 -1.598753 0.00000 0.00025 -0.00311
1.0000 0.5556 0.5789 -1.616317 -0.00000 0.00158 -0.01147
1.0000 0.5556 0.6316 -1.690998 0.00000 0.00643 -0.05044
1.0000 0.5556 0.6842 -2.015510 0.00000 0.01060 -0.21404
1.0000 0.5556 0.7368 -3.166658 0.00000 -0.27663 -0.58895
1.0000 0.5556 0.7895 -3.732203 0.00000 -0.66258 0.30350
1.0000 0.5556 0.8421 2.886549 0.00000 84.52895 23.01906
1.0000 0.5556 0.8947 8.639067 0.00000 -0.01065 0.62107
1.0000 0.5556 0.9474 -1.617373 0.00000 30.00334 -0.22137
1.0000 0.5556 1.0000 -1.256678 0.00000 -0.20509 0.01151
1.0000 0.6667 0.0000 -2.642899 0.00000 -3.67449 0.00894
1.0000 0.6667 0.0526 -4.533107 0.00000 -55.89411 74.05034
1.0000 0.6667 0.1053 5.433172 0.00000 -4.35834 -0.14161
1.0000 0.6667 0.1579 50.838077 -0.00000 -127.44244 -105.49479
1.0000 0.6667 0.2105 3.989940 -0.00000 5.58208 0.21558
1.0000 0.6667 0.2632 -0.034592 -0.00000 0.06830 -0.88700
1.0000 0.6667 0.3158 -1.278627 -0.00000 -0.08147 -0.17338
1.0000 0.6667 0.3684 -1.526260 -0.00000 -0.02380 -0.03642
1.0000 0.6667 0.4211 -1.579759 0.00000 -0.00564 -0.00819
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1.0000 0.6667 0.5789 -1.612402 -0.00000 0.00407 -0.00938
1.0000 0.6667 0.6316 -1.674624 0.00000 0.01750 -0.04284
1.0000 0.6667 0.6842 -1.977909 0.00000 0.05134 -0.22055
1.0000 0.6667 0.7368 -3.845615 0.00000 -0.64485 -1.51389
1.0000 0.6667 0.7895 -5.493829 0.00000 -1.78981 3.60446
1.0000 0.6667 0.8421 49.086225 -0.00000 -127.36296 106.54678
1.0000 0.6667 0.8947 5.085834 0.00000 -4.27320 0.33201
1.0000 0.6667 0.9474 -4.605320 0.00000 -55.87318 -74.00810
1.0000 0.6667 1.0000 -2.642899 0.00000 -3.67449 0.00894
1.0000 0.7778 0.0000 -298.272832 0.00000 ********** 0.00496
1.0000 0.7778 0.0526 2.843855 -0.00000 19.41537 -6.22534
1.0000 0.7778 0.1053 2.081382 -0.00000 -0.94818 0.22672
1.0000 0.7778 0.1579 3.728896 -0.00000 -0.79833 -1.47636
1.0000 0.7778 0.2105 21.121193 -0.00000 16.73210 -30.22900
1.0000 0.7778 0.2632 -0.147466 -0.00000 -0.29972 -1.19004
1.0000 0.7778 0.3158 -1.416868 -0.00000 -0.11989 -0.11650
1.0000 0.7778 0.3684 -1.562543 -0.00000 -0.02851 -0.01820
1.0000 0.7778 0.4211 -1.588178 0.00000 -0.00648 -0.00376
1.0000 0.7778 0.4737 -1.594010 0.00000 -0.00125 -0.00111
1.0000 0.7778 0.5263 -1.597186 0.00000 0.00073 -0.00152
1.0000 0.7778 0.5789 -1.606298 -0.00000 0.00472 -0.00607
1.0000 0.7778 0.6316 -1.647235 0.00000 0.02206 -0.02868
1.0000 0.7778 0.6842 -1.869836 0.00000 0.10850 -0.17638
1.0000 0.7778 0.7368 -4.145822 0.00000 0.56667 -2.56999
1.0000 0.7778 0.7895 -7.616388 0.00000 12.00090 86.81426
1.0000 0.7778 0.8421 2.352356 -0.00000 -0.28247 2.53645
1.0000 0.7778 0.8947 1.873308 -0.00000 -0.83145 -0.10339
1.0000 0.7778 0.9474 2.803320 -0.00000 19.44009 6.24942
1.0000 0.7778 1.0000 -298.272832 0.00000 ********** 0.00496
1.0000 0.8889 0.0000 7.198827 -0.00000 6.10972 0.00142
1.0000 0.8889 0.0526 4.548015 -0.00000 -5.56531 -6.82872
1.0000 0.8889 0.1053 1.502524 -0.00000 -0.14107 0.06216
1.0000 0.8889 0.1579 2.486220 -0.00000 -1.46879 1.96334
1.0000 0.8889 0.2105 14.026416 -0.00000 -15.03230 -14.15677
1.0000 0.8889 0.2632 -0.816601 -0.00000 -0.59856 -0.90076
1.0000 0.8889 0.3158 -1.570466 -0.00000 -0.09683 -0.03301
1.0000 0.8889 0.3684 -1.596048 -0.00000 -0.01948 -0.00049
1.0000 0.8889 0.4211 -1.595661 -0.00000 -0.00427 0.00022
1.0000 0.8889 0.4737 -1.595446 0.00000 -0.00082 -0.00008
1.0000 0.8889 0.5263 -1.596346 0.00000 0.00048 -0.00067
1.0000 0.8889 0.5789 -1.600825 -0.00000 0.00314 -0.00304
1.0000 0.8889 0.6316 -1.620779 0.00000 0.01568 -0.01361
1.0000 0.8889 0.6842 -1.717029 0.00000 0.10331 -0.07101
1.0000 0.8889 0.7368 -2.435962 0.00000 1.49799 -0.67293
1.0000 0.8889 0.7895 7.282547 -0.00000 -3.71056 18.46807
1.0000 0.8889 0.8421 1.980251 -0.00000 -0.80832 -1.52655
1.0000 0.8889 0.8947 1.439243 -0.00000 -0.05255 -0.02232
1.0000 0.8889 0.9474 4.536349 -0.00000 -5.54863 6.83575
1.0000 0.8889 1.0000 7.198827 -0.00000 6.10972 0.00142
1.0000 1.0000 0.0000 8.732207 0.00000 0.00000 0.00000
1.0000 1.0000 0.0526 2.661755 0.00000 0.00000 -1.87932
1.0000 1.0000 0.1053 1.440957 -0.00000 -0.00000 0.00885
1.0000 1.0000 0.1579 1.882321 -0.00000 -0.00000 0.68635
1.0000 1.0000 0.2105 5.964030 0.00000 0.00000 -2.96627
1.0000 1.0000 0.2632 -1.306978 -0.00000 0.00000 -0.53849
1.0000 1.0000 0.3158 -1.640581 -0.00000 0.00000 0.01044
1.0000 1.0000 0.3684 -1.609706 -0.00000 0.00000 0.00697
1.0000 1.0000 0.4211 -1.598637 0.00000 0.00000 0.00181
1.0000 1.0000 0.4737 -1.596013 0.00000 0.00000 0.00033
1.0000 1.0000 0.5263 -1.596013 0.00000 -0.00000 -0.00033
1.0000 1.0000 0.5789 -1.598637 -0.00000 -0.00000 -0.00181
1.0000 1.0000 0.6316 -1.609706 0.00000 -0.00000 -0.00697
1.0000 1.0000 0.6842 -1.640581 0.00000 -0.00000 -0.01044
1.0000 1.0000 0.7368 -1.306978 0.00000 -0.00000 0.53849
1.0000 1.0000 0.7895 5.964030 0.00000 0.00000 2.96627
1.0000 1.0000 0.8421 1.882321 -0.00000 -0.00000 -0.68635
1.0000 1.0000 0.8947 1.440957 -0.00000 -0.00000 -0.00885
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
********************************************************************************
* 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