Commit 4f3187be authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

adding TiO2 example

parent 4bd88851
Distance between is = 1 (Ti), ia = 1 and
is = 1 (Ti), ia = 1 : 0.000000000
is = 1 (Ti), ia = 2 : 6.743898807
is = 2 (O), ia = 1 : 3.737851298
is = 2 (O), ia = 2 : 3.737851298
is = 2 (O), ia = 3 : 3.683501303
is = 2 (O), ia = 4 : 3.683501303
Distance between is = 1 (Ti), ia = 2 and
is = 1 (Ti), ia = 1 : 6.743898807
is = 1 (Ti), ia = 2 : 0.000000000
is = 2 (O), ia = 1 : 3.683501303
is = 2 (O), ia = 2 : 3.683501303
is = 2 (O), ia = 3 : 3.737851298
is = 2 (O), ia = 4 : 3.737851298
Distance between is = 2 (O), ia = 1 and
is = 1 (Ti), ia = 1 : 3.737851298
is = 1 (Ti), ia = 2 : 3.683501303
is = 2 (O), ia = 1 : 0.000000000
is = 2 (O), ia = 2 : 4.799671125
is = 2 (O), ia = 3 : 5.247829473
is = 2 (O), ia = 4 : 5.247829473
Distance between is = 2 (O), ia = 2 and
is = 1 (Ti), ia = 1 : 3.737851298
is = 1 (Ti), ia = 2 : 3.683501303
is = 2 (O), ia = 1 : 4.799671125
is = 2 (O), ia = 2 : 0.000000000
is = 2 (O), ia = 3 : 5.247829473
is = 2 (O), ia = 4 : 5.247829473
Distance between is = 2 (O), ia = 3 and
is = 1 (Ti), ia = 1 : 3.683501303
is = 1 (Ti), ia = 2 : 3.737851298
is = 2 (O), ia = 1 : 5.247829473
is = 2 (O), ia = 2 : 5.247829473
is = 2 (O), ia = 3 : 0.000000000
is = 2 (O), ia = 4 : 4.799671125
Distance between is = 2 (O), ia = 4 and
is = 1 (Ti), ia = 1 : 3.683501303
is = 1 (Ti), ia = 2 : 3.737851298
is = 2 (O), ia = 1 : 5.247829473
is = 2 (O), ia = 2 : 5.247829473
is = 2 (O), ia = 3 : 4.799671125
is = 2 (O), ia = 4 : 0.000000000
0.831297391457E-01
0.132185136509E-01
0.262225325020E-01
0.120729142496E-01
0.418485429491E-01
0.868374989719E-02
0.172627690481E-02
0.495277340939E-04
0.114579329751E-03
0.511177964318E-04
0.890409713182E-05
0.128474514365E-06
0.298001946474E-07
0.152594892408E-08
1 : nkpt
175 : nstsv
1 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -1.865951668 2.000000000
2 -1.865717487 2.000000000
3 -1.001979767 2.000000000
4 -1.001378554 2.000000000
5 -0.9987878896 2.000000000
6 -0.9965779989 2.000000000
7 -0.9958139336 2.000000000
8 -0.9942466491 2.000000000
9 -0.4244991833 2.000000000
10 -0.4046012401 2.000000000
11 -0.3998764284 2.000000000
12 -0.3962741374 2.000000000
13 0.2893648967E-01 2.000000000
14 0.4161535628E-01 2.000000000
15 0.5079601547E-01 2.000000000
16 0.5899250999E-01 2.000000000
17 0.7748519367E-01 2.000000000
18 0.9441770561E-01 2.000000000
19 0.1056001371 2.000000000
20 0.1237895185 2.000000000
21 0.1446292944 2.000000000
22 0.1514064950 2.000000000
23 0.1656113543 2.000000000
24 0.1868181823 2.000000000
25 0.2957881921 0.000000000
26 0.3100106228 0.000000000
27 0.3214531877 0.000000000
28 0.3342994183 0.000000000
29 0.3349172610 0.000000000
30 0.3531516714 0.000000000
31 0.4018062452 0.000000000
32 0.4271002396 0.000000000
33 0.4378365587 0.000000000
34 0.4672034291 0.000000000
35 0.5917037059 0.000000000
36 0.6697556735 0.000000000
37 0.7047727722 0.000000000
38 0.7630739759 0.000000000
39 0.7715505163 0.000000000
40 0.7798038951 0.000000000
41 0.8310605587 0.000000000
42 0.8544574046 0.000000000
43 0.8935059995 0.000000000
44 0.9149696595 0.000000000
45 0.9297892426 0.000000000
46 0.9928219612 0.000000000
47 0.9970452641 0.000000000
48 1.090326531 0.000000000
49 1.120439022 0.000000000
50 1.142092684 0.000000000
51 1.171219263 0.000000000
52 1.181129848 0.000000000
53 1.225380609 0.000000000
54 1.256964893 0.000000000
55 1.274198631 0.000000000
56 1.306297136 0.000000000
57 1.339550971 0.000000000
58 1.344606542 0.000000000
59 1.407281504 0.000000000
60 1.424163573 0.000000000
61 1.484820418 0.000000000
62 1.508872352 0.000000000
63 1.529428158 0.000000000
64 1.553538537 0.000000000
65 1.559218054 0.000000000
66 1.607242406 0.000000000
67 1.614575470 0.000000000
68 1.625045819 0.000000000
69 1.643625510 0.000000000
70 1.644208494 0.000000000
71 1.667322668 0.000000000
72 1.688588144 0.000000000
73 1.704080550 0.000000000
74 1.744923628 0.000000000
75 1.746055848 0.000000000
76 1.806861862 0.000000000
77 1.820077279 0.000000000
78 1.842243132 0.000000000
79 1.846619752 0.000000000
80 1.902633270 0.000000000
81 1.904211717 0.000000000
82 1.928564358 0.000000000
83 1.958393083 0.000000000
84 1.963024154 0.000000000
85 2.002205974 0.000000000
86 2.043124081 0.000000000
87 2.060806339 0.000000000
88 2.063219912 0.000000000
89 2.089395408 0.000000000
90 2.091070773 0.000000000
91 2.124199018 0.000000000
92 2.126286004 0.000000000
93 2.176089849 0.000000000
94 2.184307346 0.000000000
95 2.212835334 0.000000000
96 2.227644256 0.000000000
97 2.266441440 0.000000000
98 2.277743975 0.000000000
99 2.284933023 0.000000000
100 2.298526130 0.000000000
101 2.306201942 0.000000000
102 2.359503324 0.000000000
103 2.382079013 0.000000000
104 2.390551582 0.000000000
105 2.436981318 0.000000000
106 2.476242028 0.000000000
107 2.503196321 0.000000000
108 2.539226833 0.000000000
109 2.564993267 0.000000000
110 2.565339012 0.000000000
111 2.570923136 0.000000000
112 2.588617830 0.000000000
113 2.609680419 0.000000000
114 2.626117577 0.000000000
115 2.637690392 0.000000000
116 2.654232599 0.000000000
117 2.671420483 0.000000000
118 2.676037392 0.000000000
119 2.707902218 0.000000000
120 2.733360948 0.000000000
121 2.736666302 0.000000000
122 2.766531668 0.000000000
123 2.772911131 0.000000000
124 2.825359530 0.000000000
125 2.826533119 0.000000000
126 2.873163572 0.000000000
127 2.888045060 0.000000000
128 2.902426917 0.000000000
129 2.912762807 0.000000000
130 2.926788137 0.000000000
131 2.934639732 0.000000000
132 2.962593728 0.000000000
133 2.986813383 0.000000000
134 2.995477238 0.000000000
135 3.023821045 0.000000000
136 3.042914036 0.000000000
137 3.076968068 0.000000000
138 3.103178834 0.000000000
139 3.120930475 0.000000000
140 3.133128750 0.000000000
141 3.147653020 0.000000000
142 3.182463635 0.000000000
143 3.208066346 0.000000000
144 3.231132239 0.000000000
145 3.240566247 0.000000000
146 3.255265191 0.000000000
147 3.272743797 0.000000000
148 3.290864387 0.000000000
149 3.303757552 0.000000000
150 3.311282961 0.000000000
151 3.344352882 0.000000000
152 3.364510558 0.000000000
153 3.396900458 0.000000000
154 3.401287840 0.000000000
155 3.406705507 0.000000000
156 3.427247423 0.000000000
157 3.432610530 0.000000000
158 3.473302183 0.000000000
159 3.495990693 0.000000000
160 3.507331384 0.000000000
161 3.515562378 0.000000000
162 3.526372213 0.000000000
163 3.530708370 0.000000000
164 3.563636050 0.000000000
165 3.584356699 0.000000000
166 3.627698376 0.000000000
167 3.630392677 0.000000000
168 3.637806377 0.000000000
169 3.653282945 0.000000000
170 3.671286433 0.000000000
171 3.688428034 0.000000000
172 3.701406410 0.000000000
173 3.734036909 0.000000000
174 3.736673405 0.000000000
175 3.741160793 0.000000000
Species : 1 (Ti), atom : 1
l = 0, m = 0, lm= 1 : 8.000000000
l = 1, m = -1, lm= 2 : 72.00000000
l = 1, m = 0, lm= 3 : 80.00000000
l = 1, m = 1, lm= 4 : 80.00000000
l = 2, m = -2, lm= 5 : 0.1421085472E-13
l = 2, m = -1, lm= 6 : 400.0000000
l = 2, m = 0, lm= 7 : 400.0000000
l = 2, m = 1, lm= 8 : 456.0000000
l = 2, m = 2, lm= 9 : 784.0000000
l = 3, m = -3, lm= 10 : -0.5721230611E-12
l = 3, m = -2, lm= 11 : -0.3808278301E-12
l = 3, m = -1, lm= 12 : 0.9529508911E-12
l = 3, m = 0, lm= 13 : 1416.000000
l = 3, m = 1, lm= 14 : 2704.000000
l = 3, m = 2, lm= 15 : 2784.000000
l = 3, m = 3, lm= 16 : 2784.000000
l = 4, m = -4, lm= 17 : -0.2266319888E-11
l = 4, m = -3, lm= 18 : -0.7063190483E-12
l = 4, m = -2, lm= 19 : -0.5734378241E-12
l = 4, m = -1, lm= 20 : 0.2723207363E-15
l = 4, m = 0, lm= 21 : 0.3625729840E-12
l = 4, m = 1, lm= 22 : 7136.000000
l = 4, m = 2, lm= 23 : 7136.000000
l = 4, m = 3, lm= 24 : 7312.000000
l = 4, m = 4, lm= 25 : 10648.00000
Species : 1 (Ti), atom : 2
l = 0, m = 0, lm= 1 : 8.000000000
l = 1, m = -1, lm= 2 : 72.00000000
l = 1, m = 0, lm= 3 : 80.00000000
l = 1, m = 1, lm= 4 : 80.00000000
l = 2, m = -2, lm= 5 : 0.1421085472E-13
l = 2, m = -1, lm= 6 : 400.0000000
l = 2, m = 0, lm= 7 : 400.0000000
l = 2, m = 1, lm= 8 : 456.0000000
l = 2, m = 2, lm= 9 : 784.0000000
l = 3, m = -3, lm= 10 : -0.5721230611E-12
l = 3, m = -2, lm= 11 : -0.3808278301E-12
l = 3, m = -1, lm= 12 : 0.9529508911E-12
l = 3, m = 0, lm= 13 : 1416.000000
l = 3, m = 1, lm= 14 : 2704.000000
l = 3, m = 2, lm= 15 : 2784.000000
l = 3, m = 3, lm= 16 : 2784.000000
l = 4, m = -4, lm= 17 : -0.2266319888E-11
l = 4, m = -3, lm= 18 : -0.7063190483E-12
l = 4, m = -2, lm= 19 : -0.5734378241E-12
l = 4, m = -1, lm= 20 : 0.2723207363E-15
l = 4, m = 0, lm= 21 : 0.3625729840E-12
l = 4, m = 1, lm= 22 : 7136.000000
l = 4, m = 2, lm= 23 : 7136.000000
l = 4, m = 3, lm= 24 : 7312.000000
l = 4, m = 4, lm= 25 : 10648.00000
Species : 2 (O), atom : 1
l = 0, m = 0, lm= 1 : 4.000000000
l = 1, m = -1, lm= 2 : 36.00000000
l = 1, m = 0, lm= 3 : 40.00000000
l = 1, m = 1, lm= 4 : 40.00000000
l = 2, m = -2, lm= 5 : 0.2842170943E-13
l = 2, m = -1, lm= 6 : 200.0000000
l = 2, m = 0, lm= 7 : 200.0000000
l = 2, m = 1, lm= 8 : 228.0000000
l = 2, m = 2, lm= 9 : 392.0000000
l = 3, m = -3, lm= 10 : -0.9104319899E-12
l = 3, m = -2, lm= 11 : -0.5569748792E-14
l = 3, m = -1, lm= 12 : 0.2338807124E-12
l = 3, m = 0, lm= 13 : 708.0000000
l = 3, m = 1, lm= 14 : 1352.000000
l = 3, m = 2, lm= 15 : 1392.000000
l = 3, m = 3, lm= 16 : 1392.000000
l = 4, m = -4, lm= 17 : -0.7542487295E-12
l = 4, m = -3, lm= 18 : -0.5176383999E-12
l = 4, m = -2, lm= 19 : -0.1305408172E-12
l = 4, m = -1, lm= 20 : 0.1070519958E-12
l = 4, m = 0, lm= 21 : 0.4427246680E-12
l = 4, m = 1, lm= 22 : 3568.000000
l = 4, m = 2, lm= 23 : 3568.000000
l = 4, m = 3, lm= 24 : 3656.000000
l = 4, m = 4, lm= 25 : 5324.000000
Species : 2 (O), atom : 2
l = 0, m = 0, lm= 1 : 4.000000000
l = 1, m = -1, lm= 2 : 36.00000000
l = 1, m = 0, lm= 3 : 40.00000000
l = 1, m = 1, lm= 4 : 40.00000000
l = 2, m = -2, lm= 5 : 0.2842170943E-13
l = 2, m = -1, lm= 6 : 200.0000000
l = 2, m = 0, lm= 7 : 200.0000000
l = 2, m = 1, lm= 8 : 228.0000000
l = 2, m = 2, lm= 9 : 392.0000000
l = 3, m = -3, lm= 10 : -0.9104319899E-12
l = 3, m = -2, lm= 11 : -0.5569748792E-14
l = 3, m = -1, lm= 12 : 0.2338807124E-12
l = 3, m = 0, lm= 13 : 708.0000000
l = 3, m = 1, lm= 14 : 1352.000000
l = 3, m = 2, lm= 15 : 1392.000000
l = 3, m = 3, lm= 16 : 1392.000000
l = 4, m = -4, lm= 17 : -0.7542487295E-12
l = 4, m = -3, lm= 18 : -0.5176383999E-12
l = 4, m = -2, lm= 19 : -0.1305408172E-12
l = 4, m = -1, lm= 20 : 0.1070519958E-12
l = 4, m = 0, lm= 21 : 0.4427246680E-12
l = 4, m = 1, lm= 22 : 3568.000000
l = 4, m = 2, lm= 23 : 3568.000000
l = 4, m = 3, lm= 24 : 3656.000000
l = 4, m = 4, lm= 25 : 5324.000000
Species : 2 (O), atom : 3
l = 0, m = 0, lm= 1 : 4.000000000
l = 1, m = -1, lm= 2 : 36.00000000
l = 1, m = 0, lm= 3 : 40.00000000
l = 1, m = 1, lm= 4 : 40.00000000
l = 2, m = -2, lm= 5 : 0.2842170943E-13
l = 2, m = -1, lm= 6 : 200.0000000
l = 2, m = 0, lm= 7 : 200.0000000
l = 2, m = 1, lm= 8 : 228.0000000
l = 2, m = 2, lm= 9 : 392.0000000
l = 3, m = -3, lm= 10 : -0.3869945303E-12
l = 3, m = -2, lm= 11 : -0.1038943018E-12
l = 3, m = -1, lm= 12 : 0.3772019944E-12
l = 3, m = 0, lm= 13 : 708.0000000
l = 3, m = 1, lm= 14 : 1352.000000
l = 3, m = 2, lm= 15 : 1392.000000
l = 3, m = 3, lm= 16 : 1392.000000
l = 4, m = -4, lm= 17 : -0.5293865734E-12
l = 4, m = -3, lm= 18 : -0.1730148512E-12
l = 4, m = -2, lm= 19 : -0.9977762196E-13
l = 4, m = -1, lm= 20 : 0.2105140288E-13
l = 4, m = 0, lm= 21 : 0.4969105493E-12
l = 4, m = 1, lm= 22 : 3568.000000
l = 4, m = 2, lm= 23 : 3568.000000
l = 4, m = 3, lm= 24 : 3656.000000
l = 4, m = 4, lm= 25 : 5324.000000
Species : 2 (O), atom : 4
l = 0, m = 0, lm= 1 : 4.000000000
l = 1, m = -1, lm= 2 : 36.00000000
l = 1, m = 0, lm= 3 : 40.00000000
l = 1, m = 1, lm= 4 : 40.00000000
l = 2, m = -2, lm= 5 : 0.2842170943E-13
l = 2, m = -1, lm= 6 : 200.0000000
l = 2, m = 0, lm= 7 : 200.0000000
l = 2, m = 1, lm= 8 : 228.0000000
l = 2, m = 2, lm= 9 : 392.0000000
l = 3, m = -3, lm= 10 : -0.3869945303E-12
l = 3, m = -2, lm= 11 : -0.1038943018E-12
l = 3, m = -1, lm= 12 : 0.3772019944E-12
l = 3, m = 0, lm= 13 : 708.0000000
l = 3, m = 1, lm= 14 : 1352.000000
l = 3, m = 2, lm= 15 : 1392.000000
l = 3, m = 3, lm= 16 : 1392.000000
l = 4, m = -4, lm= 17 : -0.5293865734E-12
l = 4, m = -3, lm= 18 : -0.1730148512E-12
l = 4, m = -2, lm= 19 : -0.9977762196E-13
l = 4, m = -1, lm= 20 : 0.2105140288E-13
l = 4, m = 0, lm= 21 : 0.4969105493E-12
l = 4, m = 1, lm= 22 : 3568.000000
l = 4, m = 2, lm= 23 : 3568.000000
l = 4, m = 3, lm= 24 : 3656.000000
l = 4, m = 4, lm= 25 : 5324.000000
Species : 1 (Ti)
atom 1 is equivalent to atom(s)
1 2
atom 2 is equivalent to atom(s)
1 2
Species : 2 (O)
atom 1 is equivalent to atom(s)
1 2 3 4
atom 2 is equivalent to atom(s)
1 2 3 4
atom 3 is equivalent to atom(s)
1 2 3 4
atom 4 is equivalent to atom(s)
1 2 3 4
Species : 1 (Ti), atom : 1
n = 1, l = 0, k = 1 : -178.2492500
n = 2, l = 0, k = 1 : -19.29638342
n = 2, l = 1, k = 1 : -16.04309296
n = 2, l = 1, k = 2 : -15.83147241
Species : 1 (Ti), atom : 2
n = 1, l = 0, k = 1 : -178.2492500
n = 2, l = 0, k = 1 : -19.29638342
n = 2, l = 1, k = 1 : -16.04309296
n = 2, l = 1, k = 2 : -15.83147241
Species : 2 (O), atom : 1
n = 1, l = 0, k = 1 : -18.26599417
Species : 2 (O), atom : 2
n = 1, l = 0, k = 1 : -18.26599417
Species : 2 (O), atom : 3
n = 1, l = 0, k = 1 : -18.26599417
Species : 2 (O), atom : 4
n = 1, l = 0, k = 1 : -18.26599417
-0.5000000000 0.000000000
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