crysna 0.0.4

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Files changed (138) hide show
  1. checksums.yaml +7 -0
  2. data/.document +5 -0
  3. data/CHANGES +24 -0
  4. data/Gemfile +26 -0
  5. data/Gemfile.lock +91 -0
  6. data/LICENSE.txt +20 -0
  7. data/README.rdoc +19 -0
  8. data/Rakefile +53 -0
  9. data/VERSION +1 -0
  10. data/bin/checkmodel +66 -0
  11. data/bin/collectcell +92 -0
  12. data/bin/fitframe +68 -0
  13. data/bin/occupiedpolyhedralsite +96 -0
  14. data/bin/occupiedscattersite +77 -0
  15. data/bin/site2poscar +66 -0
  16. data/bin/site2pov +30 -0
  17. data/bin/sitecombination +69 -0
  18. data/bin/sitemigration +80 -0
  19. data/bin/sitemigrationdistance +87 -0
  20. data/bin/siteoperation +109 -0
  21. data/bin/sitesingle +36 -0
  22. data/bin/siteuniq +32 -0
  23. data/bin/symidsite +65 -0
  24. data/bin/transitcell +46 -0
  25. data/crysna.gemspec +219 -0
  26. data/lib/crysna.rb +26 -0
  27. data/lib/crysna/atom.rb +97 -0
  28. data/lib/crysna/cell.rb +314 -0
  29. data/lib/crysna/frameatom.rb +13 -0
  30. data/lib/crysna/frameinterstitialcell.rb +309 -0
  31. data/lib/crysna/interstitialatom.rb +13 -0
  32. data/lib/crysna/modelstructure.rb +333 -0
  33. data/lib/crysna/optionmanager.rb +177 -0
  34. data/lib/crysna/site.rb +35 -0
  35. data/lib/crysna/siteconfiguration.rb +26 -0
  36. data/lib/crysna/sitenamelabeledcell.rb +220 -0
  37. data/lib/crysna/siteoperation.rb +56 -0
  38. data/lib/crysna/sitewithposition.rb +24 -0
  39. data/lib/crysna/transitionfinder.rb +448 -0
  40. data/lib/crysna/transitionfinder/cell.rb +144 -0
  41. data/lib/crysna/transitionfinder/cellmanager.rb +129 -0
  42. data/lib/crysna/transitionfinder/edge.rb +54 -0
  43. data/test/.gitignore +1 -0
  44. data/test/cell_orig/POSCAR +17 -0
  45. data/test/cell_orig/model.yaml +122 -0
  46. data/test/collectcells/.gitignore +2 -0
  47. data/test/collectcells/model.yaml +154 -0
  48. data/test/collectcells/nooutcar/minexpconfiguration.yaml +22 -0
  49. data/test/collectcells/normal-higher/OUTCAR +2406 -0
  50. data/test/collectcells/normal-higher/minexpconfiguration.yaml +22 -0
  51. data/test/collectcells/normal-lower/OUTCAR +2406 -0
  52. data/test/collectcells/normal-lower/minexpconfiguration.yaml +22 -0
  53. data/test/collectcells/normal/OUTCAR +2406 -0
  54. data/test/collectcells/normal/minexpconfiguration.yaml +22 -0
  55. data/test/collectcells/normalB/OUTCAR +2406 -0
  56. data/test/collectcells/normalB/minexpconfiguration.yaml +22 -0
  57. data/test/collectcells/unfinished/OUTCAR +40702 -0
  58. data/test/collectcells/unfinished/minexpconfiguration.yaml +22 -0
  59. data/test/collectcells/unidentified/OUTCAR +3541 -0
  60. data/test/collectcells/unidentified/minexpconfiguration.yaml +2 -0
  61. data/test/fitmodelstructure/.gitignore +1 -0
  62. data/test/fitmodelstructure/AgI/CONTCAR +17 -0
  63. data/test/fitmodelstructure/AgI/fitmodelstructure.log +1161 -0
  64. data/test/fitmodelstructure/AgI/model.yaml +45 -0
  65. data/test/fitmodelstructure/normal/CONTCAR +17 -0
  66. data/test/fitmodelstructure/normal/fitmodelstructure.log +5063 -0
  67. data/test/fitmodelstructure/normal/model.yaml +122 -0
  68. data/test/fitmodelstructure/unidentified/CONTCAR +44 -0
  69. data/test/fitmodelstructure/unidentified/fitmodelstructure.log +8833 -0
  70. data/test/fitmodelstructure/unidentified/model.yaml +154 -0
  71. data/test/helper.rb +17 -0
  72. data/test/identifypolyhedralsites/.gitignore +1 -0
  73. data/test/identifypolyhedralsites/identifyatomsites.log +333 -0
  74. data/test/identifypolyhedralsites/normal/fitmodelstructure.yaml +60 -0
  75. data/test/identifypolyhedralsites/normal/model.yaml +122 -0
  76. data/test/identifypolyhedralsites/unidentified/fitmodelstructure.yaml +2 -0
  77. data/test/identifypolyhedralsites/unidentified/model.yaml +154 -0
  78. data/test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml +101 -0
  79. data/test/identifypolyhedralsites/volumemismatch/model.yaml +154 -0
  80. data/test/identifyscattersites/CONTCAR +17 -0
  81. data/test/identifyscattersites/POSCAR +12 -0
  82. data/test/identifyscattersites/fitmodelstructure.log +1 -0
  83. data/test/identifyscattersites/fitmodelstructure.yaml +0 -0
  84. data/test/identifyscattersites/identifyscattersites.yaml +5 -0
  85. data/test/identifyscattersites/model.yaml +45 -0
  86. data/test/minexpconfiguration/.gitignore +1 -0
  87. data/test/minexpconfiguration/collective/AgI/.gitignore +2 -0
  88. data/test/minexpconfiguration/collective/AgI/siteoperations.yaml +51265 -0
  89. data/test/minexpconfiguration/collective/AgI/sitesingle.yaml +15 -0
  90. data/test/minexpconfiguration/collective/AgI/test.sh +2 -0
  91. data/test/minexpconfiguration/normal/identifysites.yaml +22 -0
  92. data/test/minexpconfiguration/normal/minexpconfiguration.log +0 -0
  93. data/test/minexpconfiguration/normal/siteoperations.yaml +1793 -0
  94. data/test/minexpconfiguration/unidentified/identifysites.yaml +2 -0
  95. data/test/minexpconfiguration/unidentified/siteoperations.yaml +1793 -0
  96. data/test/sitecombination/initsites.yaml +7 -0
  97. data/test/sitecombination/initsites_test2.yaml +8 -0
  98. data/test/sitecombination/sitecombination.yaml +29 -0
  99. data/test/siteconfiguration/elements-sitenames.yaml +2 -0
  100. data/test/siteconfiguration/latticeaxes.yaml +3 -0
  101. data/test/siteconfiguration/sitenames-coordinates.yaml +4 -0
  102. data/test/sitemigrationsdistance/model.yaml +45 -0
  103. data/test/siteoperations/.gitignore +2 -0
  104. data/test/siteoperations/model.yaml +43 -0
  105. data/test/siteoperations/symmetryoperations.yaml +1441 -0
  106. data/test/sitesingle/.gitignore +1 -0
  107. data/test/sitesingle/sitecombination.yaml +29 -0
  108. data/test/siteuniq/minexpconfiguration.yaml +15 -0
  109. data/test/siteuniq/siteuniq.yaml +8 -0
  110. data/test/test_atom.rb +206 -0
  111. data/test/test_cell.rb +604 -0
  112. data/test/test_commands.rb +340 -0
  113. data/test/test_crystana.rb +7 -0
  114. data/test/test_frameatom.rb +22 -0
  115. data/test/test_frameinterstitialcell.rb +939 -0
  116. data/test/test_interstitialatom.rb +22 -0
  117. data/test/test_modelstructure.rb +807 -0
  118. data/test/test_optionmanager.rb +172 -0
  119. data/test/test_site.rb +40 -0
  120. data/test/test_siteconfiguration.rb +29 -0
  121. data/test/test_sitenamelabeledcell.rb +528 -0
  122. data/test/test_siteoperation.rb +79 -0
  123. data/test/test_sitewithposition.rb +20 -0
  124. data/test/test_transitionfinder.rb +432 -0
  125. data/test/transitcell/.gitignore +2 -0
  126. data/test/transitcell/collectcells.yaml +51 -0
  127. data/test/transitcell/sitemigrations.yaml +8 -0
  128. data/test/transitcell/siteoperations.yaml +17 -0
  129. data/test/transitcell/transitcell.log +1342 -0
  130. data/test/transitionfinder/collectcells.yaml +81 -0
  131. data/test/transitionfinder/sitemigrations.yaml +33 -0
  132. data/test/transitionfinder/siteoperations.yaml +16 -0
  133. data/test/transitionfinder/test_cell.rb +287 -0
  134. data/test/transitionfinder/test_cellmanager.rb +185 -0
  135. data/test/transitionfinder/test_edge.rb +49 -0
  136. data/test/uniquesitesgenerator/elements-sitenames.yaml +1 -0
  137. data/test/uniquesitesgenerator/siteoperations.yaml +9 -0
  138. metadata +406 -0
data/test/fitmodelstructure/unidentified/model.yaml ADDED
@@ -0,0 +1,154 @@
1
+ # Made from Li3PO4 structure.
2
+ frame_elements: [ 2 ]
3
+
4
+ frame_sites:
5
+ FS_00: [ 0.29230, 0.31330, 0.39610]
6
+ FS_01: [ 0.70770, 0.31330, 0.39610]
7
+ FS_02: [ 0.00000, 0.81860, 0.31720]
8
+ FS_03: [ 0.50000, 0.89480, 0.40040]
9
+ FS_04: [ 0.00000, 0.10520, 0.90040]
10
+ FS_05: [ 0.50000, 0.18140, 0.81720]
11
+ FS_06: [ 0.20770, 0.68670, 0.89610]
12
+ FS_07: [ 0.79230, 0.68670, 0.89610]
13
+
14
+ symmetry_operations:
15
+ -
16
+ rotation:
17
+ - [ 1, 0, 0]
18
+ - [ 0, 1, 0]
19
+ - [ 0, 0, 1]
20
+ translation: [0.000000, 0.000000, 0.000000]
21
+ -
22
+ rotation:
23
+ - [-1, 0, 0]
24
+ - [ 0, 1, 0]
25
+ - [ 0, 0, 1]
26
+ translation: [0.000000, 0.000000, 0.000000]
27
+ -
28
+ rotation:
29
+ - [ 1, 0, 0]
30
+ - [ 0, -1, 0]
31
+ - [ 0, 0, 1]
32
+ translation: [0.500000, 1.000000, 0.500000]
33
+ -
34
+ rotation:
35
+ - [-1, 0, 0]
36
+ - [ 0, -1, 0]
37
+ - [ 0, 0, 1]
38
+ translation: [0.500000, 1.000000, 0.500000]
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+
40
+ octahedral_sites:
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+ A:
42
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ -1, 0, 0]]]
43
+ - [["FS_01", [ -1, 0, 0]], ["FS_06", [ 0, 0, 0]]]
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+ - [["FS_02", [ 0, 0, 0]], ["FS_04", [ 0, 0, 0]]]
45
+ B:
46
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ 0, 0, 0]]]
47
+ - [["FS_01", [ 0, 0, 0]], ["FS_06", [ 0, 0, 0]]]
48
+ - [["FS_03", [ 0, 0, 0]], ["FS_05", [ 0, 0, 0]]]
49
+ C:
50
+ - [["FS_00", [ 0, 0, 0]], ["FS_06", [ 0,-1, 0]]]
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+ - [["FS_02", [ 0,-1, 0]], ["FS_05", [ 0, 0, 0]]]
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+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 0, 0, 0]]]
53
+ D:
54
+ - [["FS_01", [ 0, 0, 0]], ["FS_07", [ 0,-1, 0]]]
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+ - [["FS_02", [ 1,-1, 0]], ["FS_05", [ 0, 0, 0]]]
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+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 1, 0, 0]]]
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+ E:
58
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ -1, 0, -1]]]
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+ - [["FS_01", [ -1, 0, 0]], ["FS_06", [ 0, 0, -1]]]
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+ - [["FS_02", [ 0, 0, 0]], ["FS_04", [ 0, 0, -1]]]
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+ F:
62
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ 0, 0, -1]]]
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+ - [["FS_01", [ 0, 0, 0]], ["FS_06", [ 0, 0, -1]]]
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+ - [["FS_03", [ 0, 0, 0]], ["FS_05", [ 0, 0, -1]]]
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+ G:
66
+ - [["FS_00", [ 0, 0, 0]], ["FS_06", [ 0,-1, -1]]]
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+ - [["FS_02", [ 0,-1, 0]], ["FS_05", [ 0, 0, -1]]]
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+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 0, 0, -1]]]
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+ H:
70
+ - [["FS_01", [ 0, 0, 0]], ["FS_07", [ 0,-1, -1]]]
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+ - [["FS_02", [ 1,-1, 0]], ["FS_05", [ 0, 0, -1]]]
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+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 1, 0, -1]]]
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+
74
+ tetrahedral_sites:
75
+ I:
76
+ - ["FS_00", [ 0, 0, 0]]
77
+ - ["FS_01", [ -1, 0, 0]]
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+ - ["FS_02", [ 0, -1, 0]]
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+ - ["FS_04", [ 0, 0, 0]]
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+ J:
81
+ - ["FS_00", [ 0, 0, 0]]
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+ - ["FS_01", [ 0, 0, 0]]
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+ - ["FS_03", [ 0, -1, 0]]
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+ - ["FS_05", [ 0, 0, 0]]
85
+ K:
86
+ - ["FS_00", [ 0, 0, 0]]
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+ - ["FS_02", [ 0, 0, 0]]
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+ - ["FS_03", [ 0, 0, 0]]
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+ - ["FS_06", [ 0, 0, 0]]
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+ L:
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+ - ["FS_01", [ 0, 0, 0]]
92
+ - ["FS_02", [ 1, 0, 0]]
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+ - ["FS_03", [ 0, 0, 0]]
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+ - ["FS_07", [ 0, 0, 0]]
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+ M:
96
+ - ["FS_04", [ 0, 0, -1]]
97
+ - ["FS_06", [ 0, 0, -1]]
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+ - ["FS_05", [ 0, 0, -1]]
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+ - ["FS_00", [ 0, 0, 0]]
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+ N:
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+ - ["FS_04", [ 1, 0, -1]]
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+ - ["FS_05", [ 0, 0, -1]]
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+ - ["FS_07", [ 0, 0, -1]]
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+ - ["FS_01", [ 0, 0, 0]]
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+ O:
106
+ - ["FS_04", [ 0, 1, -1]]
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+ - ["FS_06", [ 0, 0, -1]]
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+ - ["FS_07", [ -1, 0, -1]]
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+ - ["FS_02", [ 0, 0, 0]]
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+ P:
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+ - ["FS_05", [ 0, 1, -1]]
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+ - ["FS_06", [ 0, 0, -1]]
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+ - ["FS_07", [ 0, 0, -1]]
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+ - ["FS_03", [ 0, 0, 0]]
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+ Q:
116
+ - ["FS_00", [ 0, 0, 0]]
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+ - ["FS_01", [ -1, 0, 0]]
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+ - ["FS_02", [ 0, -1, 0]]
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+ - ["FS_04", [ 0, 0, -1]]
120
+ R:
121
+ - ["FS_00", [ 0, 0, 0]]
122
+ - ["FS_01", [ 0, 0, 0]]
123
+ - ["FS_03", [ 0, -1, 0]]
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+ - ["FS_05", [ 0, 0, -1]]
125
+ S:
126
+ - ["FS_00", [ 0, 0, 0]]
127
+ - ["FS_02", [ 0, 0, 0]]
128
+ - ["FS_03", [ 0, 0, 0]]
129
+ - ["FS_06", [ 0, 0, -1]]
130
+ T:
131
+ - ["FS_01", [ 0, 0, 0]]
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+ - ["FS_02", [ 1, 0, 0]]
133
+ - ["FS_03", [ 0, 0, 0]]
134
+ - ["FS_07", [ 0, 0, -1]]
135
+ U:
136
+ - ["FS_04", [ 0, 0, 0]]
137
+ - ["FS_06", [ 0, 0, 0]]
138
+ - ["FS_05", [ 0, 0, 0]]
139
+ - ["FS_00", [ 0, 0, 0]]
140
+ V:
141
+ - ["FS_04", [ 1, 0, 0]]
142
+ - ["FS_05", [ 0, 0, 0]]
143
+ - ["FS_07", [ 0, 0, 0]]
144
+ - ["FS_01", [ 0, 0, 0]]
145
+ W:
146
+ - ["FS_04", [ 0, 1, 0]]
147
+ - ["FS_06", [ 0, 0, 0]]
148
+ - ["FS_07", [ -1, 0, 0]]
149
+ - ["FS_02", [ 0, 0, 0]]
150
+ X:
151
+ - ["FS_05", [ 0, 1, 0]]
152
+ - ["FS_06", [ 0, 0, 0]]
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+ - ["FS_07", [ 0, 0, 0]]
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+ - ["FS_03", [ 0, 0, 0]]
data/test/helper.rb ADDED
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1
+ require 'rubygems'
2
+ require 'bundler'
3
+ begin
4
+ Bundler.setup(:default, :development)
5
+ rescue Bundler::BundlerError => e
6
+ $stderr.puts e.message
7
+ $stderr.puts "Run `bundle install` to install missing gems"
8
+ exit e.status_code
9
+ end
10
+ require 'test/unit'
11
+
12
+ $LOAD_PATH.unshift(File.dirname(__FILE__))
13
+ $LOAD_PATH.unshift(File.join(File.dirname(__FILE__), '..', 'lib'))
14
+ require 'crysna'
15
+
16
+ class Test::Unit::TestCase
17
+ end
data/test/identifypolyhedralsites/.gitignore ADDED
@@ -0,0 +1 @@
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+ identifysites.yaml
data/test/identifypolyhedralsites/identifyatomsites.log ADDED
@@ -0,0 +1,333 @@
1
+ Checking Te_000:
2
+ Vertices:
3
+ ( 0.00000, 0.00000, 0.00000)inter.
4
+ ( 0.00000, 0.00000, 1.00000)inter.
5
+ ( 0.00000, 1.00000, 0.00000)inter.
6
+ ( 1.00000, 0.00000, 0.00000)inter.
7
+ Generating 3x3x3 periodic coordinates of atom:
8
+ orig = ( 0.010, 0.010, 0.010)
9
+ orig+(-1, -1, -1)inter. -> ( 1.010, 1.010, 1.010)cart. : Outside.
10
+ orig+( 0, -1, -1)inter. -> ( 0.010, 1.010, 1.010)cart. : Outside.
11
+ orig+( 1, -1, -1)inter. -> ( -0.990, 1.010, 1.010)cart. : Outside.
12
+ orig+(-1, 0, -1)inter. -> ( 1.010, 0.010, 1.010)cart. : Outside.
13
+ orig+( 0, 0, -1)inter. -> ( 0.010, 0.010, 1.010)cart. : Outside.
14
+ orig+( 1, 0, -1)inter. -> ( -0.990, 0.010, 1.010)cart. : Outside.
15
+ orig+(-1, 1, -1)inter. -> ( 1.010, -0.990, 1.010)cart. : Outside.
16
+ orig+( 0, 1, -1)inter. -> ( 0.010, -0.990, 1.010)cart. : Outside.
17
+ orig+( 1, 1, -1)inter. -> ( -0.990, -0.990, 1.010)cart. : Outside.
18
+ orig+(-1, -1, 0)inter. -> ( 1.010, 1.010, 0.010)cart. : Outside.
19
+ orig+( 0, -1, 0)inter. -> ( 0.010, 1.010, 0.010)cart. : Outside.
20
+ orig+( 1, -1, 0)inter. -> ( -0.990, 1.010, 0.010)cart. : Outside.
21
+ orig+(-1, 0, 0)inter. -> ( 1.010, 0.010, 0.010)cart. : Outside.
22
+ orig+( 0, 0, 0)inter. -> ( 0.010, 0.010, 0.010)cart. : Inside.
23
+ Found at atom with translation in internal vector [0, 0, 0].
24
+ orig+( 1, 0, 0)inter. -> ( -0.990, 0.010, 0.010)cart. : Outside.
25
+ orig+(-1, 1, 0)inter. -> ( 1.010, -0.990, 0.010)cart. : Outside.
26
+ orig+( 0, 1, 0)inter. -> ( 0.010, -0.990, 0.010)cart. : Outside.
27
+ orig+( 1, 1, 0)inter. -> ( -0.990, -0.990, 0.010)cart. : Outside.
28
+ orig+(-1, -1, 1)inter. -> ( 1.010, 1.010, -0.990)cart. : Outside.
29
+ orig+( 0, -1, 1)inter. -> ( 0.010, 1.010, -0.990)cart. : Outside.
30
+ orig+( 1, -1, 1)inter. -> ( -0.990, 1.010, -0.990)cart. : Outside.
31
+ orig+(-1, 0, 1)inter. -> ( 1.010, 0.010, -0.990)cart. : Outside.
32
+ orig+( 0, 0, 1)inter. -> ( 0.010, 0.010, -0.990)cart. : Outside.
33
+ orig+( 1, 0, 1)inter. -> ( -0.990, 0.010, -0.990)cart. : Outside.
34
+ orig+(-1, 1, 1)inter. -> ( 1.010, -0.990, -0.990)cart. : Outside.
35
+ orig+( 0, 1, 1)inter. -> ( 0.010, -0.990, -0.990)cart. : Outside.
36
+ orig+( 1, 1, 1)inter. -> ( -0.990, -0.990, -0.990)cart. : Outside.
37
+
38
+ Checking Te_001:
39
+ Vertices:
40
+ ( 1.00000, 1.00000, 1.00000)inter.
41
+ ( 1.00000, 1.00000, 0.00000)inter.
42
+ ( 1.00000, 0.00000, 1.00000)inter.
43
+ ( 0.00000, 1.00000, 1.00000)inter.
44
+ Generating 3x3x3 periodic coordinates of atom:
45
+ orig = ( 0.010, 0.010, 0.010)
46
+ orig+(-1, -1, -1)inter. -> ( 1.010, 1.010, 1.010)cart. : Outside.
47
+ orig+( 0, -1, -1)inter. -> ( 0.010, 1.010, 1.010)cart. : Outside.
48
+ orig+( 1, -1, -1)inter. -> ( -0.990, 1.010, 1.010)cart. : Outside.
49
+ orig+(-1, 0, -1)inter. -> ( 1.010, 0.010, 1.010)cart. : Outside.
50
+ orig+( 0, 0, -1)inter. -> ( 0.010, 0.010, 1.010)cart. : Outside.
51
+ orig+( 1, 0, -1)inter. -> ( -0.990, 0.010, 1.010)cart. : Outside.
52
+ orig+(-1, 1, -1)inter. -> ( 1.010, -0.990, 1.010)cart. : Outside.
53
+ orig+( 0, 1, -1)inter. -> ( 0.010, -0.990, 1.010)cart. : Outside.
54
+ orig+( 1, 1, -1)inter. -> ( -0.990, -0.990, 1.010)cart. : Outside.
55
+ orig+(-1, -1, 0)inter. -> ( 1.010, 1.010, 0.010)cart. : Outside.
56
+ orig+( 0, -1, 0)inter. -> ( 0.010, 1.010, 0.010)cart. : Outside.
57
+ orig+( 1, -1, 0)inter. -> ( -0.990, 1.010, 0.010)cart. : Outside.
58
+ orig+(-1, 0, 0)inter. -> ( 1.010, 0.010, 0.010)cart. : Outside.
59
+ orig+( 0, 0, 0)inter. -> ( 0.010, 0.010, 0.010)cart. : Outside.
60
+ orig+( 1, 0, 0)inter. -> ( -0.990, 0.010, 0.010)cart. : Outside.
61
+ orig+(-1, 1, 0)inter. -> ( 1.010, -0.990, 0.010)cart. : Outside.
62
+ orig+( 0, 1, 0)inter. -> ( 0.010, -0.990, 0.010)cart. : Outside.
63
+ orig+( 1, 1, 0)inter. -> ( -0.990, -0.990, 0.010)cart. : Outside.
64
+ orig+(-1, -1, 1)inter. -> ( 1.010, 1.010, -0.990)cart. : Outside.
65
+ orig+( 0, -1, 1)inter. -> ( 0.010, 1.010, -0.990)cart. : Outside.
66
+ orig+( 1, -1, 1)inter. -> ( -0.990, 1.010, -0.990)cart. : Outside.
67
+ orig+(-1, 0, 1)inter. -> ( 1.010, 0.010, -0.990)cart. : Outside.
68
+ orig+( 0, 0, 1)inter. -> ( 0.010, 0.010, -0.990)cart. : Outside.
69
+ orig+( 1, 0, 1)inter. -> ( -0.990, 0.010, -0.990)cart. : Outside.
70
+ orig+(-1, 1, 1)inter. -> ( 1.010, -0.990, -0.990)cart. : Outside.
71
+ orig+( 0, 1, 1)inter. -> ( 0.010, -0.990, -0.990)cart. : Outside.
72
+ orig+( 1, 1, 1)inter. -> ( -0.990, -0.990, -0.990)cart. : Outside.
73
+
74
+ Checking Oc_000:
75
+ Vertices:
76
+ ( 0.00000, 0.00000, 1.00000)inter.
77
+ ( 1.00000, 1.00000, 0.00000)inter.
78
+ ( 0.00000, 1.00000, 0.00000)inter.
79
+ ( 1.00000, 0.00000, 1.00000)inter.
80
+ ( 1.00000, 0.00000, 0.00000)inter.
81
+ ( 0.00000, 1.00000, 1.00000)inter.
82
+ Generating 3x3x3 periodic coordinates of atom:
83
+ orig = ( 0.010, 0.010, 0.010)
84
+ orig+(-1, -1, -1)inter. -> ( 1.010, 1.010, 1.010)cart. : Outside.
85
+ orig+( 0, -1, -1)inter. -> ( 0.010, 1.010, 1.010)cart. : Outside.
86
+ orig+( 1, -1, -1)inter. -> ( -0.990, 1.010, 1.010)cart. : Outside.
87
+ orig+(-1, 0, -1)inter. -> ( 1.010, 0.010, 1.010)cart. : Outside.
88
+ orig+( 0, 0, -1)inter. -> ( 0.010, 0.010, 1.010)cart. : Outside.
89
+ orig+( 1, 0, -1)inter. -> ( -0.990, 0.010, 1.010)cart. : Outside.
90
+ orig+(-1, 1, -1)inter. -> ( 1.010, -0.990, 1.010)cart. : Outside.
91
+ orig+( 0, 1, -1)inter. -> ( 0.010, -0.990, 1.010)cart. : Outside.
92
+ orig+( 1, 1, -1)inter. -> ( -0.990, -0.990, 1.010)cart. : Outside.
93
+ orig+(-1, -1, 0)inter. -> ( 1.010, 1.010, 0.010)cart. : Outside.
94
+ orig+( 0, -1, 0)inter. -> ( 0.010, 1.010, 0.010)cart. : Outside.
95
+ orig+( 1, -1, 0)inter. -> ( -0.990, 1.010, 0.010)cart. : Outside.
96
+ orig+(-1, 0, 0)inter. -> ( 1.010, 0.010, 0.010)cart. : Outside.
97
+ orig+( 0, 0, 0)inter. -> ( 0.010, 0.010, 0.010)cart. : Outside.
98
+ orig+( 1, 0, 0)inter. -> ( -0.990, 0.010, 0.010)cart. : Outside.
99
+ orig+(-1, 1, 0)inter. -> ( 1.010, -0.990, 0.010)cart. : Outside.
100
+ orig+( 0, 1, 0)inter. -> ( 0.010, -0.990, 0.010)cart. : Outside.
101
+ orig+( 1, 1, 0)inter. -> ( -0.990, -0.990, 0.010)cart. : Outside.
102
+ orig+(-1, -1, 1)inter. -> ( 1.010, 1.010, -0.990)cart. : Outside.
103
+ orig+( 0, -1, 1)inter. -> ( 0.010, 1.010, -0.990)cart. : Outside.
104
+ orig+( 1, -1, 1)inter. -> ( -0.990, 1.010, -0.990)cart. : Outside.
105
+ orig+(-1, 0, 1)inter. -> ( 1.010, 0.010, -0.990)cart. : Outside.
106
+ orig+( 0, 0, 1)inter. -> ( 0.010, 0.010, -0.990)cart. : Outside.
107
+ orig+( 1, 0, 1)inter. -> ( -0.990, 0.010, -0.990)cart. : Outside.
108
+ orig+(-1, 1, 1)inter. -> ( 1.010, -0.990, -0.990)cart. : Outside.
109
+ orig+( 0, 1, 1)inter. -> ( 0.010, -0.990, -0.990)cart. : Outside.
110
+ orig+( 1, 1, 1)inter. -> ( -0.990, -0.990, -0.990)cart. : Outside.
111
+
112
+ Checking Te_000:
113
+ Vertices:
114
+ ( 0.00000, 0.00000, 0.00000)inter.
115
+ ( 0.00000, 0.00000, 1.00000)inter.
116
+ ( 0.00000, 1.00000, 0.00000)inter.
117
+ ( 1.00000, 0.00000, 0.00000)inter.
118
+ Generating 3x3x3 periodic coordinates of atom:
119
+ orig = ( 0.900, 0.900, 0.900)
120
+ orig+(-1, -1, -1)inter. -> ( 1.900, 1.900, 1.900)cart. : Outside.
121
+ orig+( 0, -1, -1)inter. -> ( 0.900, 1.900, 1.900)cart. : Outside.
122
+ orig+( 1, -1, -1)inter. -> ( -0.100, 1.900, 1.900)cart. : Outside.
123
+ orig+(-1, 0, -1)inter. -> ( 1.900, 0.900, 1.900)cart. : Outside.
124
+ orig+( 0, 0, -1)inter. -> ( 0.900, 0.900, 1.900)cart. : Outside.
125
+ orig+( 1, 0, -1)inter. -> ( -0.100, 0.900, 1.900)cart. : Outside.
126
+ orig+(-1, 1, -1)inter. -> ( 1.900, -0.100, 1.900)cart. : Outside.
127
+ orig+( 0, 1, -1)inter. -> ( 0.900, -0.100, 1.900)cart. : Outside.
128
+ orig+( 1, 1, -1)inter. -> ( -0.100, -0.100, 1.900)cart. : Outside.
129
+ orig+(-1, -1, 0)inter. -> ( 1.900, 1.900, 0.900)cart. : Outside.
130
+ orig+( 0, -1, 0)inter. -> ( 0.900, 1.900, 0.900)cart. : Outside.
131
+ orig+( 1, -1, 0)inter. -> ( -0.100, 1.900, 0.900)cart. : Outside.
132
+ orig+(-1, 0, 0)inter. -> ( 1.900, 0.900, 0.900)cart. : Outside.
133
+ orig+( 0, 0, 0)inter. -> ( 0.900, 0.900, 0.900)cart. : Outside.
134
+ orig+( 1, 0, 0)inter. -> ( -0.100, 0.900, 0.900)cart. : Outside.
135
+ orig+(-1, 1, 0)inter. -> ( 1.900, -0.100, 0.900)cart. : Outside.
136
+ orig+( 0, 1, 0)inter. -> ( 0.900, -0.100, 0.900)cart. : Outside.
137
+ orig+( 1, 1, 0)inter. -> ( -0.100, -0.100, 0.900)cart. : Outside.
138
+ orig+(-1, -1, 1)inter. -> ( 1.900, 1.900, -0.100)cart. : Outside.
139
+ orig+( 0, -1, 1)inter. -> ( 0.900, 1.900, -0.100)cart. : Outside.
140
+ orig+( 1, -1, 1)inter. -> ( -0.100, 1.900, -0.100)cart. : Outside.
141
+ orig+(-1, 0, 1)inter. -> ( 1.900, 0.900, -0.100)cart. : Outside.
142
+ orig+( 0, 0, 1)inter. -> ( 0.900, 0.900, -0.100)cart. : Outside.
143
+ orig+( 1, 0, 1)inter. -> ( -0.100, 0.900, -0.100)cart. : Outside.
144
+ orig+(-1, 1, 1)inter. -> ( 1.900, -0.100, -0.100)cart. : Outside.
145
+ orig+( 0, 1, 1)inter. -> ( 0.900, -0.100, -0.100)cart. : Outside.
146
+ orig+( 1, 1, 1)inter. -> ( -0.100, -0.100, -0.100)cart. : Outside.
147
+
148
+ Checking Te_001:
149
+ Vertices:
150
+ ( 1.00000, 1.00000, 1.00000)inter.
151
+ ( 1.00000, 1.00000, 0.00000)inter.
152
+ ( 1.00000, 0.00000, 1.00000)inter.
153
+ ( 0.00000, 1.00000, 1.00000)inter.
154
+ Generating 3x3x3 periodic coordinates of atom:
155
+ orig = ( 0.900, 0.900, 0.900)
156
+ orig+(-1, -1, -1)inter. -> ( 1.900, 1.900, 1.900)cart. : Outside.
157
+ orig+( 0, -1, -1)inter. -> ( 0.900, 1.900, 1.900)cart. : Outside.
158
+ orig+( 1, -1, -1)inter. -> ( -0.100, 1.900, 1.900)cart. : Outside.
159
+ orig+(-1, 0, -1)inter. -> ( 1.900, 0.900, 1.900)cart. : Outside.
160
+ orig+( 0, 0, -1)inter. -> ( 0.900, 0.900, 1.900)cart. : Outside.
161
+ orig+( 1, 0, -1)inter. -> ( -0.100, 0.900, 1.900)cart. : Outside.
162
+ orig+(-1, 1, -1)inter. -> ( 1.900, -0.100, 1.900)cart. : Outside.
163
+ orig+( 0, 1, -1)inter. -> ( 0.900, -0.100, 1.900)cart. : Outside.
164
+ orig+( 1, 1, -1)inter. -> ( -0.100, -0.100, 1.900)cart. : Outside.
165
+ orig+(-1, -1, 0)inter. -> ( 1.900, 1.900, 0.900)cart. : Outside.
166
+ orig+( 0, -1, 0)inter. -> ( 0.900, 1.900, 0.900)cart. : Outside.
167
+ orig+( 1, -1, 0)inter. -> ( -0.100, 1.900, 0.900)cart. : Outside.
168
+ orig+(-1, 0, 0)inter. -> ( 1.900, 0.900, 0.900)cart. : Outside.
169
+ orig+( 0, 0, 0)inter. -> ( 0.900, 0.900, 0.900)cart. : Inside.
170
+ Found at atom with translation in internal vector [0, 0, 0].
171
+ orig+( 1, 0, 0)inter. -> ( -0.100, 0.900, 0.900)cart. : Outside.
172
+ orig+(-1, 1, 0)inter. -> ( 1.900, -0.100, 0.900)cart. : Outside.
173
+ orig+( 0, 1, 0)inter. -> ( 0.900, -0.100, 0.900)cart. : Outside.
174
+ orig+( 1, 1, 0)inter. -> ( -0.100, -0.100, 0.900)cart. : Outside.
175
+ orig+(-1, -1, 1)inter. -> ( 1.900, 1.900, -0.100)cart. : Outside.
176
+ orig+( 0, -1, 1)inter. -> ( 0.900, 1.900, -0.100)cart. : Outside.
177
+ orig+( 1, -1, 1)inter. -> ( -0.100, 1.900, -0.100)cart. : Outside.
178
+ orig+(-1, 0, 1)inter. -> ( 1.900, 0.900, -0.100)cart. : Outside.
179
+ orig+( 0, 0, 1)inter. -> ( 0.900, 0.900, -0.100)cart. : Outside.
180
+ orig+( 1, 0, 1)inter. -> ( -0.100, 0.900, -0.100)cart. : Outside.
181
+ orig+(-1, 1, 1)inter. -> ( 1.900, -0.100, -0.100)cart. : Outside.
182
+ orig+( 0, 1, 1)inter. -> ( 0.900, -0.100, -0.100)cart. : Outside.
183
+ orig+( 1, 1, 1)inter. -> ( -0.100, -0.100, -0.100)cart. : Outside.
184
+
185
+ Checking Oc_000:
186
+ Vertices:
187
+ ( 0.00000, 0.00000, 1.00000)inter.
188
+ ( 1.00000, 1.00000, 0.00000)inter.
189
+ ( 0.00000, 1.00000, 0.00000)inter.
190
+ ( 1.00000, 0.00000, 1.00000)inter.
191
+ ( 1.00000, 0.00000, 0.00000)inter.
192
+ ( 0.00000, 1.00000, 1.00000)inter.
193
+ Generating 3x3x3 periodic coordinates of atom:
194
+ orig = ( 0.900, 0.900, 0.900)
195
+ orig+(-1, -1, -1)inter. -> ( 1.900, 1.900, 1.900)cart. : Outside.
196
+ orig+( 0, -1, -1)inter. -> ( 0.900, 1.900, 1.900)cart. : Outside.
197
+ orig+( 1, -1, -1)inter. -> ( -0.100, 1.900, 1.900)cart. : Outside.
198
+ orig+(-1, 0, -1)inter. -> ( 1.900, 0.900, 1.900)cart. : Outside.
199
+ orig+( 0, 0, -1)inter. -> ( 0.900, 0.900, 1.900)cart. : Outside.
200
+ orig+( 1, 0, -1)inter. -> ( -0.100, 0.900, 1.900)cart. : Outside.
201
+ orig+(-1, 1, -1)inter. -> ( 1.900, -0.100, 1.900)cart. : Outside.
202
+ orig+( 0, 1, -1)inter. -> ( 0.900, -0.100, 1.900)cart. : Outside.
203
+ orig+( 1, 1, -1)inter. -> ( -0.100, -0.100, 1.900)cart. : Outside.
204
+ orig+(-1, -1, 0)inter. -> ( 1.900, 1.900, 0.900)cart. : Outside.
205
+ orig+( 0, -1, 0)inter. -> ( 0.900, 1.900, 0.900)cart. : Outside.
206
+ orig+( 1, -1, 0)inter. -> ( -0.100, 1.900, 0.900)cart. : Outside.
207
+ orig+(-1, 0, 0)inter. -> ( 1.900, 0.900, 0.900)cart. : Outside.
208
+ orig+( 0, 0, 0)inter. -> ( 0.900, 0.900, 0.900)cart. : Outside.
209
+ orig+( 1, 0, 0)inter. -> ( -0.100, 0.900, 0.900)cart. : Outside.
210
+ orig+(-1, 1, 0)inter. -> ( 1.900, -0.100, 0.900)cart. : Outside.
211
+ orig+( 0, 1, 0)inter. -> ( 0.900, -0.100, 0.900)cart. : Outside.
212
+ orig+( 1, 1, 0)inter. -> ( -0.100, -0.100, 0.900)cart. : Outside.
213
+ orig+(-1, -1, 1)inter. -> ( 1.900, 1.900, -0.100)cart. : Outside.
214
+ orig+( 0, -1, 1)inter. -> ( 0.900, 1.900, -0.100)cart. : Outside.
215
+ orig+( 1, -1, 1)inter. -> ( -0.100, 1.900, -0.100)cart. : Outside.
216
+ orig+(-1, 0, 1)inter. -> ( 1.900, 0.900, -0.100)cart. : Outside.
217
+ orig+( 0, 0, 1)inter. -> ( 0.900, 0.900, -0.100)cart. : Outside.
218
+ orig+( 1, 0, 1)inter. -> ( -0.100, 0.900, -0.100)cart. : Outside.
219
+ orig+(-1, 1, 1)inter. -> ( 1.900, -0.100, -0.100)cart. : Outside.
220
+ orig+( 0, 1, 1)inter. -> ( 0.900, -0.100, -0.100)cart. : Outside.
221
+ orig+( 1, 1, 1)inter. -> ( -0.100, -0.100, -0.100)cart. : Outside.
222
+
223
+ Checking Te_000:
224
+ Vertices:
225
+ ( 0.00000, 0.00000, 0.00000)inter.
226
+ ( 0.00000, 0.00000, 1.00000)inter.
227
+ ( 0.00000, 1.00000, 0.00000)inter.
228
+ ( 1.00000, 0.00000, 0.00000)inter.
229
+ Generating 3x3x3 periodic coordinates of atom:
230
+ orig = ( 0.100, 0.100, 0.100)
231
+ orig+(-1, -1, -1)inter. -> ( 1.100, 1.100, 1.100)cart. : Outside.
232
+ orig+( 0, -1, -1)inter. -> ( 0.100, 1.100, 1.100)cart. : Outside.
233
+ orig+( 1, -1, -1)inter. -> ( -0.900, 1.100, 1.100)cart. : Outside.
234
+ orig+(-1, 0, -1)inter. -> ( 1.100, 0.100, 1.100)cart. : Outside.
235
+ orig+( 0, 0, -1)inter. -> ( 0.100, 0.100, 1.100)cart. : Outside.
236
+ orig+( 1, 0, -1)inter. -> ( -0.900, 0.100, 1.100)cart. : Outside.
237
+ orig+(-1, 1, -1)inter. -> ( 1.100, -0.900, 1.100)cart. : Outside.
238
+ orig+( 0, 1, -1)inter. -> ( 0.100, -0.900, 1.100)cart. : Outside.
239
+ orig+( 1, 1, -1)inter. -> ( -0.900, -0.900, 1.100)cart. : Outside.
240
+ orig+(-1, -1, 0)inter. -> ( 1.100, 1.100, 0.100)cart. : Outside.
241
+ orig+( 0, -1, 0)inter. -> ( 0.100, 1.100, 0.100)cart. : Outside.
242
+ orig+( 1, -1, 0)inter. -> ( -0.900, 1.100, 0.100)cart. : Outside.
243
+ orig+(-1, 0, 0)inter. -> ( 1.100, 0.100, 0.100)cart. : Outside.
244
+ orig+( 0, 0, 0)inter. -> ( 0.100, 0.100, 0.100)cart. : Inside.
245
+ Found at atom with translation in internal vector [0, 0, 0].
246
+ orig+( 1, 0, 0)inter. -> ( -0.900, 0.100, 0.100)cart. : Outside.
247
+ orig+(-1, 1, 0)inter. -> ( 1.100, -0.900, 0.100)cart. : Outside.
248
+ orig+( 0, 1, 0)inter. -> ( 0.100, -0.900, 0.100)cart. : Outside.
249
+ orig+( 1, 1, 0)inter. -> ( -0.900, -0.900, 0.100)cart. : Outside.
250
+ orig+(-1, -1, 1)inter. -> ( 1.100, 1.100, -0.900)cart. : Outside.
251
+ orig+( 0, -1, 1)inter. -> ( 0.100, 1.100, -0.900)cart. : Outside.
252
+ orig+( 1, -1, 1)inter. -> ( -0.900, 1.100, -0.900)cart. : Outside.
253
+ orig+(-1, 0, 1)inter. -> ( 1.100, 0.100, -0.900)cart. : Outside.
254
+ orig+( 0, 0, 1)inter. -> ( 0.100, 0.100, -0.900)cart. : Outside.
255
+ orig+( 1, 0, 1)inter. -> ( -0.900, 0.100, -0.900)cart. : Outside.
256
+ orig+(-1, 1, 1)inter. -> ( 1.100, -0.900, -0.900)cart. : Outside.
257
+ orig+( 0, 1, 1)inter. -> ( 0.100, -0.900, -0.900)cart. : Outside.
258
+ orig+( 1, 1, 1)inter. -> ( -0.900, -0.900, -0.900)cart. : Outside.
259
+
260
+ Checking Te_001:
261
+ Vertices:
262
+ ( 1.00000, 1.00000, 1.00000)inter.
263
+ ( 1.00000, 1.00000, 0.00000)inter.
264
+ ( 1.00000, 0.00000, 1.00000)inter.
265
+ ( 0.00000, 1.00000, 1.00000)inter.
266
+ Generating 3x3x3 periodic coordinates of atom:
267
+ orig = ( 0.100, 0.100, 0.100)
268
+ orig+(-1, -1, -1)inter. -> ( 1.100, 1.100, 1.100)cart. : Outside.
269
+ orig+( 0, -1, -1)inter. -> ( 0.100, 1.100, 1.100)cart. : Outside.
270
+ orig+( 1, -1, -1)inter. -> ( -0.900, 1.100, 1.100)cart. : Outside.
271
+ orig+(-1, 0, -1)inter. -> ( 1.100, 0.100, 1.100)cart. : Outside.
272
+ orig+( 0, 0, -1)inter. -> ( 0.100, 0.100, 1.100)cart. : Outside.
273
+ orig+( 1, 0, -1)inter. -> ( -0.900, 0.100, 1.100)cart. : Outside.
274
+ orig+(-1, 1, -1)inter. -> ( 1.100, -0.900, 1.100)cart. : Outside.
275
+ orig+( 0, 1, -1)inter. -> ( 0.100, -0.900, 1.100)cart. : Outside.
276
+ orig+( 1, 1, -1)inter. -> ( -0.900, -0.900, 1.100)cart. : Outside.
277
+ orig+(-1, -1, 0)inter. -> ( 1.100, 1.100, 0.100)cart. : Outside.
278
+ orig+( 0, -1, 0)inter. -> ( 0.100, 1.100, 0.100)cart. : Outside.
279
+ orig+( 1, -1, 0)inter. -> ( -0.900, 1.100, 0.100)cart. : Outside.
280
+ orig+(-1, 0, 0)inter. -> ( 1.100, 0.100, 0.100)cart. : Outside.
281
+ orig+( 0, 0, 0)inter. -> ( 0.100, 0.100, 0.100)cart. : Outside.
282
+ orig+( 1, 0, 0)inter. -> ( -0.900, 0.100, 0.100)cart. : Outside.
283
+ orig+(-1, 1, 0)inter. -> ( 1.100, -0.900, 0.100)cart. : Outside.
284
+ orig+( 0, 1, 0)inter. -> ( 0.100, -0.900, 0.100)cart. : Outside.
285
+ orig+( 1, 1, 0)inter. -> ( -0.900, -0.900, 0.100)cart. : Outside.
286
+ orig+(-1, -1, 1)inter. -> ( 1.100, 1.100, -0.900)cart. : Outside.
287
+ orig+( 0, -1, 1)inter. -> ( 0.100, 1.100, -0.900)cart. : Outside.
288
+ orig+( 1, -1, 1)inter. -> ( -0.900, 1.100, -0.900)cart. : Outside.
289
+ orig+(-1, 0, 1)inter. -> ( 1.100, 0.100, -0.900)cart. : Outside.
290
+ orig+( 0, 0, 1)inter. -> ( 0.100, 0.100, -0.900)cart. : Outside.
291
+ orig+( 1, 0, 1)inter. -> ( -0.900, 0.100, -0.900)cart. : Outside.
292
+ orig+(-1, 1, 1)inter. -> ( 1.100, -0.900, -0.900)cart. : Outside.
293
+ orig+( 0, 1, 1)inter. -> ( 0.100, -0.900, -0.900)cart. : Outside.
294
+ orig+( 1, 1, 1)inter. -> ( -0.900, -0.900, -0.900)cart. : Outside.
295
+
296
+ Checking Oc_000:
297
+ Vertices:
298
+ ( 0.00000, 0.00000, 1.00000)inter.
299
+ ( 1.00000, 1.00000, 0.00000)inter.
300
+ ( 0.00000, 1.00000, 0.00000)inter.
301
+ ( 1.00000, 0.00000, 1.00000)inter.
302
+ ( 1.00000, 0.00000, 0.00000)inter.
303
+ ( 0.00000, 1.00000, 1.00000)inter.
304
+ Generating 3x3x3 periodic coordinates of atom:
305
+ orig = ( 0.100, 0.100, 0.100)
306
+ orig+(-1, -1, -1)inter. -> ( 1.100, 1.100, 1.100)cart. : Outside.
307
+ orig+( 0, -1, -1)inter. -> ( 0.100, 1.100, 1.100)cart. : Outside.
308
+ orig+( 1, -1, -1)inter. -> ( -0.900, 1.100, 1.100)cart. : Outside.
309
+ orig+(-1, 0, -1)inter. -> ( 1.100, 0.100, 1.100)cart. : Outside.
310
+ orig+( 0, 0, -1)inter. -> ( 0.100, 0.100, 1.100)cart. : Outside.
311
+ orig+( 1, 0, -1)inter. -> ( -0.900, 0.100, 1.100)cart. : Outside.
312
+ orig+(-1, 1, -1)inter. -> ( 1.100, -0.900, 1.100)cart. : Outside.
313
+ orig+( 0, 1, -1)inter. -> ( 0.100, -0.900, 1.100)cart. : Outside.
314
+ orig+( 1, 1, -1)inter. -> ( -0.900, -0.900, 1.100)cart. : Outside.
315
+ orig+(-1, -1, 0)inter. -> ( 1.100, 1.100, 0.100)cart. : Outside.
316
+ orig+( 0, -1, 0)inter. -> ( 0.100, 1.100, 0.100)cart. : Outside.
317
+ orig+( 1, -1, 0)inter. -> ( -0.900, 1.100, 0.100)cart. : Outside.
318
+ orig+(-1, 0, 0)inter. -> ( 1.100, 0.100, 0.100)cart. : Outside.
319
+ orig+( 0, 0, 0)inter. -> ( 0.100, 0.100, 0.100)cart. : Outside.
320
+ orig+( 1, 0, 0)inter. -> ( -0.900, 0.100, 0.100)cart. : Outside.
321
+ orig+(-1, 1, 0)inter. -> ( 1.100, -0.900, 0.100)cart. : Outside.
322
+ orig+( 0, 1, 0)inter. -> ( 0.100, -0.900, 0.100)cart. : Outside.
323
+ orig+( 1, 1, 0)inter. -> ( -0.900, -0.900, 0.100)cart. : Outside.
324
+ orig+(-1, -1, 1)inter. -> ( 1.100, 1.100, -0.900)cart. : Outside.
325
+ orig+( 0, -1, 1)inter. -> ( 0.100, 1.100, -0.900)cart. : Outside.
326
+ orig+( 1, -1, 1)inter. -> ( -0.900, 1.100, -0.900)cart. : Outside.
327
+ orig+(-1, 0, 1)inter. -> ( 1.100, 0.100, -0.900)cart. : Outside.
328
+ orig+( 0, 0, 1)inter. -> ( 0.100, 0.100, -0.900)cart. : Outside.
329
+ orig+( 1, 0, 1)inter. -> ( -0.900, 0.100, -0.900)cart. : Outside.
330
+ orig+(-1, 1, 1)inter. -> ( 1.100, -0.900, -0.900)cart. : Outside.
331
+ orig+( 0, 1, 1)inter. -> ( 0.100, -0.900, -0.900)cart. : Outside.
332
+ orig+( 1, 1, 1)inter. -> ( -0.900, -0.900, -0.900)cart. : Outside.
333
+