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/collectcells/.gitignore ADDED
@@ -0,0 +1,2 @@
1
+ collectcells.log
2
+ collectcells.yaml
data/test/collectcells/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]
39
+
40
+ octahedral_sites:
41
+ A:
42
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ -1, 0, 0]]]
43
+ - [["FS_01", [ -1, 0, 0]], ["FS_06", [ 0, 0, 0]]]
44
+ - [["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]]]
51
+ - [["FS_02", [ 0,-1, 0]], ["FS_05", [ 0, 0, 0]]]
52
+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 0, 0, 0]]]
53
+ D:
54
+ - [["FS_01", [ 0, 0, 0]], ["FS_07", [ 0,-1, 0]]]
55
+ - [["FS_02", [ 1,-1, 0]], ["FS_05", [ 0, 0, 0]]]
56
+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 1, 0, 0]]]
57
+ E:
58
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ -1, 0, -1]]]
59
+ - [["FS_01", [ -1, 0, 0]], ["FS_06", [ 0, 0, -1]]]
60
+ - [["FS_02", [ 0, 0, 0]], ["FS_04", [ 0, 0, -1]]]
61
+ F:
62
+ - [["FS_00", [ 0, 0, 0]], ["FS_07", [ 0, 0, -1]]]
63
+ - [["FS_01", [ 0, 0, 0]], ["FS_06", [ 0, 0, -1]]]
64
+ - [["FS_03", [ 0, 0, 0]], ["FS_05", [ 0, 0, -1]]]
65
+ G:
66
+ - [["FS_00", [ 0, 0, 0]], ["FS_06", [ 0,-1, -1]]]
67
+ - [["FS_02", [ 0,-1, 0]], ["FS_05", [ 0, 0, -1]]]
68
+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 0, 0, -1]]]
69
+ H:
70
+ - [["FS_01", [ 0, 0, 0]], ["FS_07", [ 0,-1, -1]]]
71
+ - [["FS_02", [ 1,-1, 0]], ["FS_05", [ 0, 0, -1]]]
72
+ - [["FS_03", [ 0,-1, 0]], ["FS_04", [ 1, 0, -1]]]
73
+
74
+ tetrahedral_sites:
75
+ I:
76
+ - ["FS_00", [ 0, 0, 0]]
77
+ - ["FS_01", [ -1, 0, 0]]
78
+ - ["FS_02", [ 0, -1, 0]]
79
+ - ["FS_04", [ 0, 0, 0]]
80
+ J:
81
+ - ["FS_00", [ 0, 0, 0]]
82
+ - ["FS_01", [ 0, 0, 0]]
83
+ - ["FS_03", [ 0, -1, 0]]
84
+ - ["FS_05", [ 0, 0, 0]]
85
+ K:
86
+ - ["FS_00", [ 0, 0, 0]]
87
+ - ["FS_02", [ 0, 0, 0]]
88
+ - ["FS_03", [ 0, 0, 0]]
89
+ - ["FS_06", [ 0, 0, 0]]
90
+ L:
91
+ - ["FS_01", [ 0, 0, 0]]
92
+ - ["FS_02", [ 1, 0, 0]]
93
+ - ["FS_03", [ 0, 0, 0]]
94
+ - ["FS_07", [ 0, 0, 0]]
95
+ M:
96
+ - ["FS_04", [ 0, 0, -1]]
97
+ - ["FS_06", [ 0, 0, -1]]
98
+ - ["FS_05", [ 0, 0, -1]]
99
+ - ["FS_00", [ 0, 0, 0]]
100
+ N:
101
+ - ["FS_04", [ 1, 0, -1]]
102
+ - ["FS_05", [ 0, 0, -1]]
103
+ - ["FS_07", [ 0, 0, -1]]
104
+ - ["FS_01", [ 0, 0, 0]]
105
+ O:
106
+ - ["FS_04", [ 0, 1, -1]]
107
+ - ["FS_06", [ 0, 0, -1]]
108
+ - ["FS_07", [ -1, 0, -1]]
109
+ - ["FS_02", [ 0, 0, 0]]
110
+ P:
111
+ - ["FS_05", [ 0, 1, -1]]
112
+ - ["FS_06", [ 0, 0, -1]]
113
+ - ["FS_07", [ 0, 0, -1]]
114
+ - ["FS_03", [ 0, 0, 0]]
115
+ Q:
116
+ - ["FS_00", [ 0, 0, 0]]
117
+ - ["FS_01", [ -1, 0, 0]]
118
+ - ["FS_02", [ 0, -1, 0]]
119
+ - ["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]]
124
+ - ["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]]
132
+ - ["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]]
153
+ - ["FS_07", [ 0, 0, 0]]
154
+ - ["FS_03", [ 0, 0, 0]]
data/test/collectcells/nooutcar/minexpconfiguration.yaml ADDED
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1
+ ---
2
+ 0:
3
+ - I
4
+ - K
5
+ - N
6
+ - O
7
+ - R
8
+ - T
9
+ - U
10
+ - X
11
+ 1:
12
+ - B
13
+ - F
14
+ 2:
15
+ - FS_00
16
+ - FS_01
17
+ - FS_02
18
+ - FS_03
19
+ - FS_04
20
+ - FS_05
21
+ - FS_06
22
+ - FS_07
data/test/collectcells/normal-higher/OUTCAR ADDED
@@ -0,0 +1,2406 @@
1
+ vasp.4.6.31 08Feb07 complex
2
+ executed on LinuxIFC date 2011.01.01 22:37:06
3
+ running on 1 nodes
4
+ distr: one band on 1 nodes, 1 groups
5
+
6
+
7
+ --------------------------------------------------------------------------------------------------------
8
+
9
+
10
+ INCAR:
11
+ POTCAR: PAW_PBE Li_sv 23Jan2001
12
+ POTCAR: PAW_PBE Ge_d 06Sep2000
13
+ POTCAR: PAW_PBE O_s 07Sep2000
14
+ POTCAR: PAW_PBE Li_sv 23Jan2001
15
+ VRHFIN =Li: 1s2s2p
16
+ LEXCH = PE
17
+ EATOM = 202.7858 eV, 14.9043 Ry
18
+
19
+ TITEL = PAW_PBE Li_sv 23Jan2001
20
+ LULTRA = F use ultrasoft PP ?
21
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
22
+ RPACOR = .000 partial core radius
23
+ POMASS = 7.010; ZVAL = 3.000 mass and valenz
24
+ RCORE = 2.050 outmost cutoff radius
25
+ RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
26
+ ENMAX = 271.649; ENMIN = 203.737 eV
27
+ ICORE = 2 local potential
28
+ LCOR = T correct aug charges
29
+ LPAW = T paw PP
30
+ EAUG = 428.394
31
+ RMAX = 2.797 core radius for proj-oper
32
+ RAUG = 1.300 factor for augmentation sphere
33
+ RDEP = 2.094 radius for radial grids
34
+ RDEPT = 1.550 core radius for aug-charge
35
+ QCUT = -4.468; QGAM = 8.937 optimization parameters
36
+
37
+ Description
38
+ l E TYP RCUT TYP RCUT
39
+ 0 .000 23 1.550
40
+ 0 .000 23 2.050
41
+ 0 .000 23 1.550
42
+ 0 .000 23 2.050
43
+ 1 -.200 23 2.050
44
+ 1 1.500 23 2.050
45
+ 2 .000 7 1.550
46
+ local pseudopotential read in
47
+ atomic valenz-charges read in
48
+ non local Contribution for L= 0 read in
49
+ real space projection operators read in
50
+ non local Contribution for L= 0 read in
51
+ real space projection operators read in
52
+ non local Contribution for L= 1 read in
53
+ real space projection operators read in
54
+ non local Contribution for L= 1 read in
55
+ real space projection operators read in
56
+ PAW grid and wavefunctions read in
57
+
58
+ number of l-projection operators is LMAX = 4
59
+ number of lm-projection operators is LMMAX = 8
60
+
61
+ POTCAR: PAW_PBE Ge_d 06Sep2000
62
+ VRHFIN =Ge: 3d4s4p
63
+ LEXCH = PE
64
+ EATOM = 2596.4246 eV, 190.8318 Ry
65
+
66
+ TITEL = PAW_PBE Ge_d 06Sep2000
67
+ LULTRA = F use ultrasoft PP ?
68
+ IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
69
+ RPACOR = 2.000 partial core radius
70
+ POMASS = 72.610; ZVAL = 14.000 mass and valenz
71
+ RCORE = 2.300 outmost cutoff radius
72
+ RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
73
+ ENMAX = 287.568; ENMIN = 215.676 eV
74
+ ICORE = 3 local potential
75
+ LCOR = T correct aug charges
76
+ LPAW = T paw PP
77
+ EAUG = 531.356
78
+ DEXC = .000
79
+ RMAX = 2.719 core radius for proj-oper
80
+ RAUG = 1.300 factor for augmentation sphere
81
+ RDEP = 2.318 radius for radial grids
82
+ QCUT = -4.597; QGAM = 9.195 optimization parameters
83
+
84
+ Description
85
+ l E TYP RCUT TYP RCUT
86
+ 2 .000 23 2.300
87
+ 2 -.100 23 2.300
88
+ 0 .000 23 2.300
89
+ 0 .000 23 2.300
90
+ 1 .000 23 2.300
91
+ 1 .000 23 2.300
92
+ 3 -.100 7 2.300
93
+ local pseudopotential read in
94
+ partial core-charges read in
95
+ atomic valenz-charges read in
96
+ non local Contribution for L= 2 read in
97
+ real space projection operators read in
98
+ non local Contribution for L= 2 read in
99
+ real space projection operators read in
100
+ non local Contribution for L= 0 read in
101
+ real space projection operators read in
102
+ non local Contribution for L= 0 read in
103
+ real space projection operators read in
104
+ non local Contribution for L= 1 read in
105
+ real space projection operators read in
106
+ non local Contribution for L= 1 read in
107
+ real space projection operators read in
108
+ PAW grid and wavefunctions read in
109
+
110
+ number of l-projection operators is LMAX = 6
111
+ number of lm-projection operators is LMMAX = 18
112
+
113
+ POTCAR: PAW_PBE O_s 07Sep2000
114
+ VRHFIN =O: s2p4
115
+ LEXCH = PE
116
+ EATOM = 432.2909 eV, 31.7725 Ry
117
+
118
+ TITEL = PAW_PBE O_s 07Sep2000
119
+ LULTRA = F use ultrasoft PP ?
120
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
121
+ RPACOR = .000 partial core radius
122
+ POMASS = 16.000; ZVAL = 6.000 mass and valenz
123
+ RCORE = 1.850 outmost cutoff radius
124
+ RWIGS = 1.700; RWIGS = .900 wigner-seitz radius (au A)
125
+ ENMAX = 282.841; ENMIN = 212.131 eV
126
+ RCLOC = .804 cutoff for local pot
127
+ LCOR = T correct aug charges
128
+ LPAW = T paw PP
129
+ EAUG = 412.352
130
+ DEXC = .000
131
+ RMAX = 2.742 core radius for proj-oper
132
+ RAUG = 1.300 factor for augmentation sphere
133
+ RDEP = 1.878 radius for radial grids
134
+ QCUT = -4.559; QGAM = 9.119 optimization parameters
135
+
136
+ Description
137
+ l E TYP RCUT TYP RCUT
138
+ 0 .000 23 1.500
139
+ 0 .000 23 1.500
140
+ 1 .000 23 1.850
141
+ 1 .000 23 1.850
142
+ 2 .000 7 .000
143
+ local pseudopotential read in
144
+ atomic valenz-charges read in
145
+ non local Contribution for L= 0 read in
146
+ real space projection operators read in
147
+ non local Contribution for L= 0 read in
148
+ real space projection operators read in
149
+ non local Contribution for L= 1 read in
150
+ real space projection operators read in
151
+ non local Contribution for L= 1 read in
152
+ real space projection operators read in
153
+ PAW grid and wavefunctions read in
154
+
155
+ number of l-projection operators is LMAX = 4
156
+ number of lm-projection operators is LMMAX = 8
157
+
158
+ Optimization of the real space projectors (new method)
159
+
160
+ maximal supplied QI-value = 18.33
161
+ optimisation between [QCUT,QGAM] = [ 10.08, 20.35] = [ 28.46,115.93] Ry
162
+ Optimized for a Real-space Cutoff 1.46 Angstroem
163
+
164
+ l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
165
+ 0 9 10.082 5.519 0.11E-04 0.58E-05 0.38E-07
166
+ 0 9 10.082 24.272 0.32E-04 0.14E-04 0.78E-07
167
+ 1 8 10.082 4.148 0.67E-04 0.93E-04 0.48E-06
168
+ 1 8 10.082 11.750 0.17E-03 0.18E-03 0.62E-06
169
+ Optimization of the real space projectors (new method)
170
+
171
+ maximal supplied QI-value = 16.25
172
+ optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
173
+ Optimized for a Real-space Cutoff 1.42 Angstroem
174
+
175
+ l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
176
+ 2 8 10.239 7.571 0.73E-05 0.57E-04 0.37E-07
177
+ 2 8 10.239 11.902 0.39E-04 0.17E-03 0.13E-06
178
+ 0 9 10.239 8.658 0.23E-04 0.96E-05 0.17E-07
179
+ 0 9 10.239 33.057 0.47E-04 0.88E-04 0.66E-07
180
+ 1 8 10.239 5.901 0.28E-04 0.74E-05 0.49E-07
181
+ 1 8 10.239 27.336 0.20E-03 0.20E-03 0.76E-07
182
+ Optimization of the real space projectors (new method)
183
+
184
+ maximal supplied QI-value = 20.41
185
+ optimisation between [QCUT,QGAM] = [ 10.20, 20.41] = [ 29.16,116.64] Ry
186
+ Optimized for a Real-space Cutoff 1.51 Angstroem
187
+
188
+ l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
189
+ 0 9 10.205 3.225 0.12E-04 0.14E-04 0.89E-07
190
+ 0 9 10.205 31.433 0.16E-03 0.17E-03 0.10E-06
191
+ 1 9 10.205 3.918 0.34E-05 0.24E-04 0.15E-06
192
+ 1 9 10.205 28.387 0.77E-05 0.81E-04 0.30E-06
193
+ PAW_PBE Li_sv 23Jan2001 :
194
+ energy of atom 1 EATOM= -202.7858
195
+ kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
196
+ PAW_PBE Ge_d 06Sep2000 :
197
+ energy of atom 2 EATOM=-2596.4246
198
+ kinetic energy error for atom= 0.0087 (will be added to EATOM!!)
199
+ PAW_PBE O_s 07Sep2000 :
200
+ energy of atom 3 EATOM= -432.2909
201
+ kinetic energy error for atom= 0.0164 (will be added to EATOM!!)
202
+
203
+ EXHCAR: internal setup
204
+ exchange correlation table for LEXCH = 8
205
+ RHO(1)= 0.500 N(1) = 2000
206
+ RHO(2)= 100.500 N(2) = 4000
207
+
208
+ POSCAR: POSCAR of Li3Zn05GeO4
209
+ positions in direct lattice
210
+ velocities in cartesian coordinates
211
+
212
+
213
+
214
+ --------------------------------------------------------------------------------------------------------
215
+
216
+
217
+ ion position nearest neighbor table
218
+ 1 0.248 0.687 0.489- 15 1.94 18 1.94 16 2.03 12 2.15 7 2.45
219
+ 2 0.752 0.687 0.489- 15 1.94 18 1.94 17 2.03 13 2.15 8 2.45
220
+ 3 0.000 0.154 0.332- 18 1.93 17 1.98 16 1.98 11 2.12 4 2.57 5 2.57 9 2.58
221
+ 4 0.287 0.370 0.089- 16 1.86 12 2.01 7 2.02 14 2.17 11 2.31 3 2.57
222
+ 5 0.713 0.370 0.089- 17 1.86 13 2.01 8 2.02 14 2.17 11 2.31 3 2.57
223
+ 6 0.500 0.842 0.984- 14 2.02 13 2.09 12 2.09 15 2.19
224
+ 7 0.193 0.321 0.744- 16 1.86 11 1.92 12 1.95 4 2.02 14 2.16 1 2.45 8 2.48 10 2.52
225
+
226
+ 8 0.807 0.321 0.744- 17 1.86 11 1.92 13 1.95 5 2.02 14 2.16 2 2.45 7 2.48 10 2.52
227
+
228
+ 9 0.000 0.812 0.997- 18 1.78 13 1.79 12 1.79 11 1.83 3 2.58
229
+ 10 0.500 0.150 0.510- 15 1.75 16 1.80 17 1.80 14 1.83 8 2.52 7 2.52
230
+ 11 0.000 0.151 0.950- 9 1.83 7 1.92 8 1.92 3 2.12 5 2.31 4 2.31
231
+ 12 0.226 0.661 0.874- 9 1.79 7 1.95 4 2.01 6 2.09 1 2.15
232
+ 13 0.774 0.661 0.874- 9 1.79 8 1.95 5 2.01 6 2.09 2 2.15
233
+ 14 0.500 0.188 0.839- 10 1.83 6 2.02 8 2.16 7 2.16 4 2.17 5 2.17
234
+ 15 0.500 0.850 0.379- 10 1.75 2 1.94 1 1.94 6 2.19
235
+ 16 0.269 0.313 0.419- 10 1.80 4 1.86 7 1.86 3 1.98 1 2.03
236
+ 17 0.731 0.313 0.419- 10 1.80 5 1.86 8 1.86 3 1.98 2 2.03
237
+ 18 0.000 0.793 0.317- 9 1.78 3 1.93 1 1.94 2 1.94
238
+
239
+ LATTYP: Found a simple monoclinic cell.
240
+ ALAT = 7.6336318971
241
+ B/A-ratio = 0.8402591363
242
+ C/A-ratio = 1.5656543517
243
+ COS(beta) = -0.9460748230
244
+
245
+ Lattice vectors:
246
+
247
+ A1 = ( 0.0000000000, -5.2904125729, -5.5030782975)
248
+ A2 = ( -6.4142289445, 0.0000000000, 0.0000000000)
249
+ A3 = ( 0.0000000000, 10.6274087103, 5.4680544838)
250
+ Subroutine PRICEL returns:
251
+ Original cell was already a primitive cell.
252
+
253
+
254
+ Analysis of symmetry for initial positions (statically):
255
+
256
+ Routine SETGRP: Setting up the symmetry group for a
257
+ simple monoclinic supercell.
258
+
259
+
260
+ Subroutine GETGRP returns: Found 2 space group operations
261
+ (whereof 2 operations were pure point group operations)
262
+ out of a pool of 4 trial point group operations.
263
+
264
+
265
+ The static configuration has the point symmetry C_1h.
266
+
267
+ Analysis of symmetry for dynamics (positions and initial velocities):
268
+
269
+ Subroutine DYNSYM returns: Found 2 space group operations
270
+ (whereof 2 operations were pure point group operations)
271
+ out of a pool of 2 trial space group operations
272
+ (whereof 2 operations were pure point group operations)
273
+ and found also 1 'primitive' translations
274
+
275
+
276
+ The dynamic configuration has the point symmetry C_1h.
277
+
278
+
279
+ KPOINTS: Automatic mesh
280
+
281
+ Automatic generation of k-mesh.
282
+
283
+ Subroutine IBZKPT returns following result:
284
+ ===========================================
285
+
286
+ Found 16 irreducible k-points:
287
+
288
+ Following reciprocal coordinates:
289
+ Coordinates Weight
290
+ 0.125000 0.125000 0.125000 4.000000
291
+ 0.375000 0.125000 0.125000 4.000000
292
+ 0.125000 0.375000 0.125000 4.000000
293
+ 0.375000 0.375000 0.125000 4.000000
294
+ 0.125000 -0.375000 0.125000 4.000000
295
+ 0.375000 -0.375000 0.125000 4.000000
296
+ 0.125000 -0.125000 0.125000 4.000000
297
+ 0.375000 -0.125000 0.125000 4.000000
298
+ 0.125000 0.125000 0.375000 4.000000
299
+ 0.375000 0.125000 0.375000 4.000000
300
+ 0.125000 0.375000 0.375000 4.000000
301
+ 0.375000 0.375000 0.375000 4.000000
302
+ 0.125000 -0.375000 0.375000 4.000000
303
+ 0.375000 -0.375000 0.375000 4.000000
304
+ 0.125000 -0.125000 0.375000 4.000000
305
+ 0.375000 -0.125000 0.375000 4.000000
306
+
307
+ Following cartesian coordinates:
308
+ Coordinates Weight
309
+ 0.019488 0.023571 0.022769 4.000000
310
+ 0.058464 0.023571 0.022769 4.000000
311
+ 0.019488 0.070416 0.023163 4.000000
312
+ 0.058464 0.070416 0.023163 4.000000
313
+ 0.019488 -0.070120 0.021981 4.000000
314
+ 0.058464 -0.070120 0.021981 4.000000
315
+ 0.019488 -0.023275 0.022375 4.000000
316
+ 0.058464 -0.023275 0.022375 4.000000
317
+ 0.019488 0.023867 0.067913 4.000000
318
+ 0.058464 0.023867 0.067913 4.000000
319
+ 0.019488 0.070713 0.068308 4.000000
320
+ 0.058464 0.070713 0.068308 4.000000
321
+ 0.019488 -0.069824 0.067125 4.000000
322
+ 0.058464 -0.069824 0.067125 4.000000
323
+ 0.019488 -0.022978 0.067519 4.000000
324
+ 0.058464 -0.022978 0.067519 4.000000
325
+
326
+
327
+
328
+ --------------------------------------------------------------------------------------------------------
329
+
330
+
331
+
332
+
333
+ Dimension of arrays:
334
+ k-Points NKPTS = 16 number of bands NBANDS= 60
335
+ number of dos NEDOS = 301 number of ions NIONS = 18
336
+ non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
337
+ total plane-waves NPLWV = 54432
338
+ max r-space proj IRMAX = 4178 max aug-charges IRDMAX= 77442
339
+ dimension x,y,z NGX = 42 NGY = 36 NGZ = 36
340
+ dimension x,y,z NGXF= 84 NGYF= 72 NGZF= 72
341
+ support grid NGXF= 168 NGYF= 144 NGZF= 144
342
+ ions per type = 8 2 8
343
+ NGX,Y,Z is equivalent to a cutoff of 10.89, 11.21, 10.81 a.u.
344
+ NGXF,Y,Z is equivalent to a cutoff of 21.77, 22.43, 21.61 a.u.
345
+
346
+
347
+ I would recommend the setting:
348
+ dimension x,y,z NGX = 42 NGY = 35 NGZ = 36
349
+ SYSTEM = (Li4 Ge O4)2 (P1) ~ POSCAR (VASP)
350
+ POSCAR = POSCAR of Li3Zn05GeO4
351
+
352
+ Startparameter for this run:
353
+ NWRITE = 2 write-flag & timer
354
+ PREC = accura medium, high low
355
+ ISTART = 0 job : 0-new 1-cont 2-samecut
356
+ ICHARG = 2 charge: 1-file 2-atom 10-const
357
+ ISPIN = 1 spin polarized calculation?
358
+ LNONCOLLINEAR = F non collinear calculations
359
+ LSORBIT = F spin-orbit coupling
360
+ INIWAV = 1 electr: 0-lowe 1-rand 2-diag
361
+ LASPH = F aspherical Exc in radial PAW
362
+ METAGGA= F non-selfconsistent MetaGGA calc.
363
+
364
+ Electronic Relaxation 1
365
+ ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 10.46 8.70 9.03*2*pi/ulx,y,z
366
+ ENINI = 400.0 initial cutoff
367
+ ENAUG = 531.4 eV augmentation charge cutoff
368
+ NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps
369
+ EDIFF = 0.1E-04 stopping-criterion for ELM
370
+ LREAL = T real-space projection
371
+ LCOMPAT= F compatible to vasp.4.4
372
+ LREAL_COMPAT= F compatible to vasp.4.5.1-3
373
+ GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
374
+ LMAXPAW = -100 max onsite density
375
+ LMAXMIX = 2 max onsite mixed and CHGCAR
376
+ VOSKOWN= 1 Vosko Wilk Nusair interpolation
377
+ ROPT = -0.00025 -0.00025 -0.00025
378
+ Ionic relaxation
379
+ EDIFFG = -.2E-01 stopping-criterion for IOM
380
+ NSW = 100 number of steps for IOM
381
+ NBLOCK = 1; KBLOCK = 100 inner block; outer block
382
+ IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
383
+ NFREE = 1 steps in history (QN), initial steepest desc. (CG)
384
+ ISIF = 3 stress and relaxation
385
+ IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
386
+ ISYM = 2 0-nonsym 1-usesym 2-fastsym
387
+ LCORR = T Harris-Foulkes like correction to forces
388
+
389
+ POTIM = 0.50 time-step for ionic-motion
390
+ TEIN = 0.0 initial temperature
391
+ TEBEG = 0.0; TEEND = 0.0 temperature during run
392
+ SMASS = -3.00 Nose mass-parameter (am)
393
+ estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.940E-27a.u.
394
+ NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
395
+ PSTRESS= 0.0 pullay stress
396
+
397
+ Mass of Ions in am
398
+ POMASS = 7.01 72.61 16.00
399
+ Ionic Valenz
400
+ ZVAL = 3.00 14.00 6.00
401
+ Atomic Wigner-Seitz radii
402
+ RWIGS = -1.00 -1.00 -1.00
403
+ NELECT = 100.0000 total number of electrons
404
+ NUPDOWN= -1.0000 fix difference up-down
405
+
406
+ DOS related values:
407
+ EMIN = 10.00; EMAX =-10.00 energy-range for DOS
408
+ ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
409
+
410
+ Electronic relaxation 2 (details)
411
+ IALGO = 38 algorithm
412
+ LDIAG = T sub-space diagonalisation
413
+ IMIX = 4 mixing-type and parameters
414
+ AMIX = 0.40; BMIX = 1.00
415
+ AMIX_MAG = 1.60; BMIX_MAG = 1.00
416
+ AMIN = 0.10
417
+ WC = 100.; INIMIX= 1; MIXPRE= 1
418
+
419
+ Intra band minimization:
420
+ WEIMIN = 0.0010 energy-eigenvalue tresh-hold
421
+ EBREAK = 0.42E-07 absolut break condition
422
+ DEPER = 0.30 relativ break condition
423
+
424
+ TIME = 0.10 timestep for ELM
425
+
426
+ volume/ion in A,a.u. = 10.53 71.07
427
+ Fermi-wavevector in a.u.,eV,Ry = 1.322763 23.806142 1.749702
428
+
429
+ Second variation
430
+ LSECVAR= F do a second variation
431
+
432
+ Write flags
433
+ LWAVE = T write WAVECAR
434
+ LCHARG = T write CHGCAR
435
+ LVTOT = F write LOCPOT, local potential
436
+ LELF = F write electronic localiz. function (ELF)
437
+ LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
438
+
439
+
440
+ Dipole corrections
441
+ IDIPOL = 0 1-x, 2-y, 3-z
442
+ LDIPOL = F correct potential
443
+
444
+
445
+
446
+ --------------------------------------------------------------------------------------------------------
447
+
448
+
449
+ conjugate gradient relaxation of ions
450
+ charge density will be updated during run
451
+ non-spin polarized calculation
452
+ Variant of blocked Davidson
453
+ Davidson routine will perform the subspace rotation
454
+ performe sub-space diagonalisation
455
+ after iterative eigenvector-optimisation
456
+ modified Broyden-mixing scheme, WC = 100.0
457
+ initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
458
+ Hartree-type preconditioning will be used
459
+ using additional bands 10
460
+ real space projection scheme for non local part
461
+ use partial core corrections
462
+ calculate Harris-corrections to forces (improved forces if not selfconsistent
463
+ )
464
+ use gradient corrections
465
+ use of overlap-Matrix (Vanderbilt PP)
466
+ Gauss-broadening in eV SIGMA = 0.01
467
+
468
+
469
+ --------------------------------------------------------------------------------------------------------
470
+
471
+
472
+ energy-cutoff : 400.00
473
+ volume of cell : 189.57
474
+ direct lattice vectors reciprocal lattice vectors
475
+ 6.414228945 0.000000000 0.000000000 0.155903384 0.000000000 0.000000000
476
+ 0.000000000 5.336996137 -0.035023814 0.000000000 0.187381661 0.001576155
477
+ 0.000000000 -0.046583564 5.538102111 0.000000000 0.001185031 0.180577242
478
+
479
+ length of vectors
480
+ 6.414228945 5.337111057 5.538298026 0.155903384 0.187388290 0.180581130
481
+
482
+
483
+
484
+ k-points in units of 2pi/SCALE and weight: Automatic mesh
485
+ 0.01948792 0.02357084 0.02276917 0.062
486
+ 0.05846377 0.02357084 0.02276917 0.062
487
+ 0.01948792 0.07041625 0.02316321 0.062
488
+ 0.05846377 0.07041625 0.02316321 0.062
489
+ 0.01948792 -0.07011999 0.02198110 0.062
490
+ 0.05846377 -0.07011999 0.02198110 0.062
491
+ 0.01948792 -0.02327458 0.02237514 0.062
492
+ 0.05846377 -0.02327458 0.02237514 0.062
493
+ 0.01948792 0.02386709 0.06791348 0.062
494
+ 0.05846377 0.02386709 0.06791348 0.062
495
+ 0.01948792 0.07071251 0.06830752 0.062
496
+ 0.05846377 0.07071251 0.06830752 0.062
497
+ 0.01948792 -0.06982374 0.06712541 0.062
498
+ 0.05846377 -0.06982374 0.06712541 0.062
499
+ 0.01948792 -0.02297832 0.06751945 0.062
500
+ 0.05846377 -0.02297832 0.06751945 0.062
501
+
502
+ k-points in reciprocal lattice and weights: Automatic mesh
503
+ 0.12500000 0.12500000 0.12500000 0.062
504
+ 0.37500000 0.12500000 0.12500000 0.062
505
+ 0.12500000 0.37500000 0.12500000 0.062
506
+ 0.37500000 0.37500000 0.12500000 0.062
507
+ 0.12500000 -0.37500000 0.12500000 0.062
508
+ 0.37500000 -0.37500000 0.12500000 0.062
509
+ 0.12500000 -0.12500000 0.12500000 0.062
510
+ 0.37500000 -0.12500000 0.12500000 0.062
511
+ 0.12500000 0.12500000 0.37500000 0.062
512
+ 0.37500000 0.12500000 0.37500000 0.062
513
+ 0.12500000 0.37500000 0.37500000 0.062
514
+ 0.37500000 0.37500000 0.37500000 0.062
515
+ 0.12500000 -0.37500000 0.37500000 0.062
516
+ 0.37500000 -0.37500000 0.37500000 0.062
517
+ 0.12500000 -0.12500000 0.37500000 0.062
518
+ 0.37500000 -0.12500000 0.37500000 0.062
519
+
520
+ position of ions in fractional coordinates (direct lattice)
521
+ 0.24778878 0.68659633 0.48872993
522
+ 0.75221122 0.68659633 0.48872993
523
+ 0.00000000 0.15417331 0.33238218
524
+ 0.28694493 0.37013031 0.08893053
525
+ 0.71305507 0.37013031 0.08893053
526
+ 0.50000000 0.84229642 0.98366462
527
+ 0.19333046 0.32140356 0.74407510
528
+ 0.80666954 0.32140356 0.74407510
529
+ 0.00000000 0.81230767 0.99748992
530
+ 0.50000000 0.14978584 0.51030152
531
+ 0.00000000 0.15053996 0.95001095
532
+ 0.22625416 0.66071302 0.87416502
533
+ 0.77374584 0.66071302 0.87416502
534
+ 0.50000000 0.18785117 0.83886904
535
+ 0.50000000 0.84956828 0.37923940
536
+ 0.26865156 0.31314523 0.41899355
537
+ 0.73134844 0.31314523 0.41899355
538
+ 0.00000000 0.79280045 0.31745412
539
+
540
+ position of ions in cartesian coordinates (Angst):
541
+ 1.58937393 3.64159519 2.68258901
542
+ 4.82485501 3.64159519 2.68258901
543
+ 0.00000000 0.80733879 1.83536674
544
+ 1.84053046 1.97124134 0.47954299
545
+ 4.57369848 1.97124134 0.47954299
546
+ 3.20711447 4.44951013 5.41813469
547
+ 1.24006582 1.68066789 4.10950708
548
+ 5.17416312 1.68066789 4.10950708
549
+ 0.00000000 4.28881626 5.49575091
550
+ 3.20711447 0.77563479 2.82085586
551
+ 0.00000000 0.75917629 5.25598514
552
+ 1.45124601 3.48550109 4.81807447
553
+ 4.96298293 3.48550109 4.81807447
554
+ 3.20711447 0.96348345 4.63916311
555
+ 3.20711447 4.51647630 2.07051141
556
+ 1.72319260 1.65173668 2.30946152
557
+ 4.69103634 1.65173668 2.30946152
558
+ 0.00000000 4.21638480 1.73032644
559
+
560
+
561
+
562
+ --------------------------------------------------------------------------------------------------------
563
+
564
+
565
+ k-point 1 : 0.12500.12500.1250 plane waves: 3447
566
+ k-point 2 : 0.37500.12500.1250 plane waves: 3438
567
+ k-point 3 : 0.12500.37500.1250 plane waves: 3433
568
+ k-point 4 : 0.37500.37500.1250 plane waves: 3445
569
+ k-point 5 : 0.1250-.37500.1250 plane waves: 3440
570
+ k-point 6 : 0.3750-.37500.1250 plane waves: 3444
571
+ k-point 7 : 0.1250-.12500.1250 plane waves: 3450
572
+ k-point 8 : 0.3750-.12500.1250 plane waves: 3439
573
+ k-point 9 : 0.12500.12500.3750 plane waves: 3447
574
+ k-point 10 : 0.37500.12500.3750 plane waves: 3439
575
+ k-point 11 : 0.12500.37500.3750 plane waves: 3453
576
+ k-point 12 : 0.37500.37500.3750 plane waves: 3441
577
+ k-point 13 : 0.1250-.37500.3750 plane waves: 3446
578
+ k-point 14 : 0.3750-.37500.3750 plane waves: 3450
579
+ k-point 15 : 0.1250-.12500.3750 plane waves: 3450
580
+ k-point 16 : 0.3750-.12500.3750 plane waves: 3454
581
+
582
+ maximum and minimum number of plane-waves per node : 3454 3433
583
+
584
+ maximum number of plane-waves: 3454
585
+ maximal index in each direction:
586
+ IXMAX= 10 IYMAX= 9 IZMAX= 8
587
+ IXMIN=-10 IYMIN= -9 IZMIN= -9
588
+
589
+ NGX is ok and might be reduce to 42
590
+ WARNING: wrap around error must be expected set NGY to 38
591
+ NGZ is ok and might be reduce to 36
592
+
593
+ real space projection operators:
594
+ total allocation : 4780.00 KBytes
595
+ max/ min on nodes : 4780.00 4780.00
596
+
597
+
598
+ parallel 3dFFT wavefunction:
599
+ minimum data exchange during FFTs selected (reduces bandwidth)
600
+ parallel 3dFFT charge:
601
+ minimum data exchange during FFTs selected (reduces bandwidth)
602
+
603
+ For storing wavefunctions 52.91 MBYTES are necessary
604
+ For predicting wavefunctions 14.47 MBYTES are necessary
605
+ Broyden mixing: mesh for mixing (old mesh)
606
+ NGX = 21 NGY = 17 NGZ = 19
607
+ (NGX = 84 NGY = 72 NGZ = 72)
608
+ gives a total of 6783 points
609
+ initial charge density was supplied:
610
+ charge density of overlapping atoms calculated
611
+ number of electron 100.0000000 magnetization
612
+ keeping initial charge density in first step
613
+
614
+
615
+ --------------------------------------------------------------------------------------------------------
616
+
617
+
618
+ Maximum index for non-local projection operator 4025
619
+ Maximum index for augmentation-charges 74976 (set IRDMAX)
620
+
621
+
622
+ --------------------------------------------------------------------------------------------------------
623
+
624
+
625
+ First call to EWALD: gamma= 0.309
626
+ Maximum number of real-space cells 3x 3x 3
627
+ Maximum number of reciprocal cells 3x 3x 3
628
+
629
+ FEWALD: VPU time 0.01: CPU time 0.01
630
+
631
+
632
+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
633
+
634
+
635
+ POTLOK: VPU time 1.54: CPU time 1.54
636
+ SETDIJ: VPU time 1.45: CPU time 1.45
637
+ EDDAV : VPU time 88.63: CPU time 88.76
638
+ DOS : VPU time 0.00: CPU time 0.00
639
+ ------------------------------------------
640
+ LOOP: VPU time 91.64: CPU time 91.78
641
+
642
+ eigenvalue-minimisations : 2880
643
+ total energy-change (2. order) : 0.1165307E+04 (-0.4346321E+04)
644
+ number of electron 100.0000000 magnetization
645
+ augmentation part 100.0000000 magnetization
646
+
647
+ Free energy of the ion-electron system (eV)
648
+ ---------------------------------------------------
649
+ alpha Z PSCENC = 351.27272245
650
+ Ewald energy TEWEN = -5368.04213528
651
+ -1/2 Hartree DENC = -3140.13380635
652
+ -V(xc)+E(xc) XCENC = 458.87572682
653
+ PAW double counting = 6023.91347704 -7102.19378297
654
+ entropy T*S EENTRO = -0.00071282
655
+ eigenvalues EBANDS = -331.65778476
656
+ atomic energy EATOM = 10273.27345462
657
+ ---------------------------------------------------
658
+ free energy TOTEN = 1165.30715875 eV
659
+
660
+ energy without entropy = 1165.30787157 energy(sigma->0) = 1165.30751516
661
+
662
+
663
+ --------------------------------------------------------------------------------------------------------
664
+
665
+
666
+
667
+
668
+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
669
+
670
+
671
+ EDDAV : VPU time 70.43: CPU time 70.60
672
+ DOS : VPU time 0.00: CPU time 0.00
673
+ ------------------------------------------
674
+ LOOP: VPU time 70.45: CPU time 70.64
675
+
676
+ eigenvalue-minimisations : 2136
677
+ total energy-change (2. order) :-0.1086804E+04 (-0.1041580E+04)
678
+ number of electron 100.0000000 magnetization
679
+ augmentation part 100.0000000 magnetization
680
+
681
+ Free energy of the ion-electron system (eV)
682
+ ---------------------------------------------------
683
+ alpha Z PSCENC = 351.27272245
684
+ Ewald energy TEWEN = -5368.04213528
685
+ -1/2 Hartree DENC = -3140.13380635
686
+ -V(xc)+E(xc) XCENC = 458.87572682
687
+ PAW double counting = 6023.91347704 -7102.19378297
688
+ entropy T*S EENTRO = 0.00000000
689
+ eigenvalues EBANDS = -1418.46226591
690
+ atomic energy EATOM = 10273.27345462
691
+ ---------------------------------------------------
692
+ free energy TOTEN = 78.50339042 eV
693
+
694
+ energy without entropy = 78.50339042 energy(sigma->0) = 78.50339042
695
+
696
+
697
+ --------------------------------------------------------------------------------------------------------
698
+
699
+
700
+
701
+
702
+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
703
+
704
+
705
+ EDDAV : VPU time 66.68: CPU time 66.79
706
+ DOS : VPU time 0.00: CPU time 0.00
707
+ ------------------------------------------
708
+ LOOP: VPU time 66.71: CPU time 66.83
709
+
710
+ eigenvalue-minimisations : 1996
711
+ total energy-change (2. order) :-0.1791524E+03 (-0.1777158E+03)
712
+ number of electron 100.0000000 magnetization
713
+ augmentation part 100.0000000 magnetization
714
+
715
+ Free energy of the ion-electron system (eV)
716
+ ---------------------------------------------------
717
+ alpha Z PSCENC = 351.27272245
718
+ Ewald energy TEWEN = -5368.04213528
719
+ -1/2 Hartree DENC = -3140.13380635
720
+ -V(xc)+E(xc) XCENC = 458.87572682
721
+ PAW double counting = 6023.91347704 -7102.19378297
722
+ entropy T*S EENTRO = 0.00000000
723
+ eigenvalues EBANDS = -1597.61464614
724
+ atomic energy EATOM = 10273.27345462
725
+ ---------------------------------------------------
726
+ free energy TOTEN = -100.64898982 eV
727
+
728
+ energy without entropy = -100.64898982 energy(sigma->0) = -100.64898982
729
+
730
+
731
+ --------------------------------------------------------------------------------------------------------
732
+
733
+
734
+
735
+
736
+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
737
+
738
+
739
+ EDDAV : VPU time 73.41: CPU time 73.57
740
+ DOS : VPU time 0.00: CPU time 0.00
741
+ ------------------------------------------
742
+ LOOP: VPU time 73.43: CPU time 74.05
743
+
744
+ eigenvalue-minimisations : 2264
745
+ total energy-change (2. order) :-0.1264792E+02 (-0.1258497E+02)
746
+ number of electron 100.0000000 magnetization
747
+ augmentation part 100.0000000 magnetization
748
+
749
+ Free energy of the ion-electron system (eV)
750
+ ---------------------------------------------------
751
+ alpha Z PSCENC = 351.27272245
752
+ Ewald energy TEWEN = -5368.04213528
753
+ -1/2 Hartree DENC = -3140.13380635
754
+ -V(xc)+E(xc) XCENC = 458.87572682
755
+ PAW double counting = 6023.91347704 -7102.19378297
756
+ entropy T*S EENTRO = 0.00000000
757
+ eigenvalues EBANDS = -1610.26256904
758
+ atomic energy EATOM = 10273.27345462
759
+ ---------------------------------------------------
760
+ free energy TOTEN = -113.29691271 eV
761
+
762
+ energy without entropy = -113.29691271 energy(sigma->0) = -113.29691271
763
+
764
+
765
+ --------------------------------------------------------------------------------------------------------
766
+
767
+
768
+
769
+
770
+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
771
+
772
+
773
+ EDDAV : VPU time 70.51: CPU time 70.67
774
+ DOS : VPU time 0.00: CPU time 0.00
775
+ CHARGE: VPU time 5.27: CPU time 5.28
776
+ MIXING: VPU time 0.08: CPU time 0.08
777
+ ------------------------------------------
778
+ LOOP: VPU time 75.88: CPU time 76.08
779
+
780
+ eigenvalue-minimisations : 2160
781
+ total energy-change (2. order) :-0.4189796E+00 (-0.4185903E+00)
782
+ number of electron 100.0000002 magnetization
783
+ augmentation part 40.1887303 magnetization
784
+
785
+ Broyden mixing:
786
+ rms(total) = 0.20870E+01 rms(broyden)= 0.20866E+01
787
+ rms(prec ) = 0.37965E+01
788
+ weight for this iteration 100.00
789
+
790
+ Free energy of the ion-electron system (eV)
791
+ ---------------------------------------------------
792
+ alpha Z PSCENC = 351.27272245
793
+ Ewald energy TEWEN = -5368.04213528
794
+ -1/2 Hartree DENC = -3140.13380635
795
+ -V(xc)+E(xc) XCENC = 458.87572682
796
+ PAW double counting = 6023.91347704 -7102.19378297
797
+ entropy T*S EENTRO = 0.00000000
798
+ eigenvalues EBANDS = -1610.68154863
799
+ atomic energy EATOM = 10273.27345462
800
+ ---------------------------------------------------
801
+ free energy TOTEN = -113.71589230 eV
802
+
803
+ energy without entropy = -113.71589230 energy(sigma->0) = -113.71589230
804
+
805
+
806
+ --------------------------------------------------------------------------------------------------------
807
+
808
+
809
+
810
+
811
+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
812
+
813
+
814
+ POTLOK: VPU time 1.54: CPU time 1.54
815
+ SETDIJ: VPU time 1.45: CPU time 1.45
816
+ EDDAV : VPU time 88.91: CPU time 89.14
817
+ DOS : VPU time 0.00: CPU time 0.00
818
+ CHARGE: VPU time 5.29: CPU time 5.30
819
+ MIXING: VPU time 0.08: CPU time 0.08
820
+ ------------------------------------------
821
+ LOOP: VPU time 97.30: CPU time 97.55
822
+
823
+ eigenvalue-minimisations : 2888
824
+ total energy-change (2. order) : 0.1524421E+02 (-0.6604800E+01)
825
+ number of electron 100.0000002 magnetization
826
+ augmentation part 37.6108541 magnetization
827
+
828
+ Broyden mixing:
829
+ rms(total) = 0.62976E+00 rms(broyden)= 0.62917E+00
830
+ rms(prec ) = 0.87157E+00
831
+ weight for this iteration 100.00
832
+
833
+ eigenvalues of (default mixing * dielectric matrix)
834
+ average eigenvalue GAMMA= 0.8779
835
+ 0.8779
836
+
837
+ Free energy of the ion-electron system (eV)
838
+ ---------------------------------------------------
839
+ alpha Z PSCENC = 351.27272245
840
+ Ewald energy TEWEN = -5368.04213528
841
+ -1/2 Hartree DENC = -3241.48119209
842
+ -V(xc)+E(xc) XCENC = 467.60244438
843
+ PAW double counting = 6494.99544475 -7577.69431664
844
+ entropy T*S EENTRO = 0.00000000
845
+ eigenvalues EBANDS = -1498.39810445
846
+ atomic energy EATOM = 10273.27345462
847
+ ---------------------------------------------------
848
+ free energy TOTEN = -98.47168226 eV
849
+
850
+ energy without entropy = -98.47168226 energy(sigma->0) = -98.47168226
851
+
852
+
853
+ --------------------------------------------------------------------------------------------------------
854
+
855
+
856
+
857
+
858
+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
859
+
860
+
861
+ POTLOK: VPU time 1.54: CPU time 1.54
862
+ SETDIJ: VPU time 1.45: CPU time 1.45
863
+ EDDAV : VPU time 67.72: CPU time 67.87
864
+ DOS : VPU time 0.00: CPU time 0.00
865
+ CHARGE: VPU time 5.23: CPU time 5.24
866
+ MIXING: VPU time 0.08: CPU time 0.08
867
+ ------------------------------------------
868
+ LOOP: VPU time 76.05: CPU time 76.23
869
+
870
+ eigenvalue-minimisations : 2040
871
+ total energy-change (2. order) :-0.4091185E+00 (-0.6458629E+00)
872
+ number of electron 100.0000002 magnetization
873
+ augmentation part 37.6126288 magnetization
874
+
875
+ Broyden mixing:
876
+ rms(total) = 0.45521E+00 rms(broyden)= 0.45519E+00
877
+ rms(prec ) = 0.62423E+00
878
+ weight for this iteration 100.00
879
+
880
+ eigenvalues of (default mixing * dielectric matrix)
881
+ average eigenvalue GAMMA= 1.6998
882
+ 1.0642 2.3353
883
+
884
+ Free energy of the ion-electron system (eV)
885
+ ---------------------------------------------------
886
+ alpha Z PSCENC = 351.27272245
887
+ Ewald energy TEWEN = -5368.04213528
888
+ -1/2 Hartree DENC = -3232.81464908
889
+ -V(xc)+E(xc) XCENC = 467.13534544
890
+ PAW double counting = 6675.16599154 -7764.59023466
891
+ entropy T*S EENTRO = 0.00000000
892
+ eigenvalues EBANDS = -1500.28129577
893
+ atomic energy EATOM = 10273.27345462
894
+ ---------------------------------------------------
895
+ free energy TOTEN = -98.88080075 eV
896
+
897
+ energy without entropy = -98.88080075 energy(sigma->0) = -98.88080075
898
+
899
+
900
+ --------------------------------------------------------------------------------------------------------
901
+
902
+
903
+
904
+
905
+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
906
+
907
+
908
+ POTLOK: VPU time 1.54: CPU time 1.54
909
+ SETDIJ: VPU time 1.44: CPU time 1.45
910
+ EDDAV : VPU time 83.31: CPU time 83.51
911
+ DOS : VPU time 0.00: CPU time 0.00
912
+ CHARGE: VPU time 5.26: CPU time 5.27
913
+ MIXING: VPU time 0.08: CPU time 0.08
914
+ ------------------------------------------
915
+ LOOP: VPU time 91.65: CPU time 91.88
916
+
917
+ eigenvalue-minimisations : 2660
918
+ total energy-change (2. order) :-0.8101607E-01 (-0.1599523E+00)
919
+ number of electron 100.0000002 magnetization
920
+ augmentation part 37.8731202 magnetization
921
+
922
+ Broyden mixing:
923
+ rms(total) = 0.20561E+00 rms(broyden)= 0.20557E+00
924
+ rms(prec ) = 0.33749E+00
925
+ weight for this iteration 100.00
926
+
927
+ eigenvalues of (default mixing * dielectric matrix)
928
+ average eigenvalue GAMMA= 1.4669
929
+ 2.5390 0.9308 0.9308
930
+
931
+ Free energy of the ion-electron system (eV)
932
+ ---------------------------------------------------
933
+ alpha Z PSCENC = 351.27272245
934
+ Ewald energy TEWEN = -5368.04213528
935
+ -1/2 Hartree DENC = -3220.78533281
936
+ -V(xc)+E(xc) XCENC = 466.27173059
937
+ PAW double counting = 6966.60968071 -8068.18346311
938
+ entropy T*S EENTRO = 0.00000000
939
+ eigenvalues EBANDS = -1499.37847398
940
+ atomic energy EATOM = 10273.27345462
941
+ ---------------------------------------------------
942
+ free energy TOTEN = -98.96181682 eV
943
+
944
+ energy without entropy = -98.96181682 energy(sigma->0) = -98.96181682
945
+
946
+
947
+ --------------------------------------------------------------------------------------------------------
948
+
949
+
950
+
951
+
952
+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
953
+
954
+
955
+ POTLOK: VPU time 1.54: CPU time 1.54
956
+ SETDIJ: VPU time 1.44: CPU time 1.45
957
+ EDDAV : VPU time 86.95: CPU time 87.15
958
+ DOS : VPU time 0.00: CPU time 0.00
959
+ CHARGE: VPU time 5.29: CPU time 5.30
960
+ MIXING: VPU time 0.08: CPU time 0.08
961
+ ------------------------------------------
962
+ LOOP: VPU time 95.33: CPU time 95.57
963
+
964
+ eigenvalue-minimisations : 2816
965
+ total energy-change (2. order) : 0.9741770E-01 (-0.4834711E-01)
966
+ number of electron 100.0000002 magnetization
967
+ augmentation part 37.6858248 magnetization
968
+
969
+ Broyden mixing:
970
+ rms(total) = 0.35536E-01 rms(broyden)= 0.35484E-01
971
+ rms(prec ) = 0.55653E-01
972
+ weight for this iteration 100.00
973
+
974
+ eigenvalues of (default mixing * dielectric matrix)
975
+ average eigenvalue GAMMA= 1.4555
976
+ 2.3384 1.5951 0.9443 0.9443
977
+
978
+ Free energy of the ion-electron system (eV)
979
+ ---------------------------------------------------
980
+ alpha Z PSCENC = 351.27272245
981
+ Ewald energy TEWEN = -5368.04213528
982
+ -1/2 Hartree DENC = -3230.11919954
983
+ -V(xc)+E(xc) XCENC = 466.97288634
984
+ PAW double counting = 6991.61371697 -8092.10605925
985
+ entropy T*S EENTRO = 0.00000000
986
+ eigenvalues EBANDS = -1491.72978542
987
+ atomic energy EATOM = 10273.27345462
988
+ ---------------------------------------------------
989
+ free energy TOTEN = -98.86439912 eV
990
+
991
+ energy without entropy = -98.86439912 energy(sigma->0) = -98.86439912
992
+
993
+
994
+ --------------------------------------------------------------------------------------------------------
995
+
996
+
997
+
998
+
999
+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
1000
+
1001
+
1002
+ POTLOK: VPU time 1.54: CPU time 1.54
1003
+ SETDIJ: VPU time 1.44: CPU time 1.45
1004
+ EDDAV : VPU time 83.18: CPU time 83.37
1005
+ DOS : VPU time 0.00: CPU time 0.00
1006
+ CHARGE: VPU time 5.38: CPU time 5.40
1007
+ MIXING: VPU time 0.08: CPU time 0.08
1008
+ ------------------------------------------
1009
+ LOOP: VPU time 91.65: CPU time 91.88
1010
+
1011
+ eigenvalue-minimisations : 2656
1012
+ total energy-change (2. order) :-0.4678466E-02 (-0.5868443E-02)
1013
+ number of electron 100.0000002 magnetization
1014
+ augmentation part 37.6500102 magnetization
1015
+
1016
+ Broyden mixing:
1017
+ rms(total) = 0.33357E-01 rms(broyden)= 0.33350E-01
1018
+ rms(prec ) = 0.50062E-01
1019
+ weight for this iteration 100.00
1020
+
1021
+ eigenvalues of (default mixing * dielectric matrix)
1022
+ average eigenvalue GAMMA= 1.5027
1023
+ 2.3681 2.3681 0.9271 0.9271 0.9232
1024
+
1025
+ Free energy of the ion-electron system (eV)
1026
+ ---------------------------------------------------
1027
+ alpha Z PSCENC = 351.27272245
1028
+ Ewald energy TEWEN = -5368.04213528
1029
+ -1/2 Hartree DENC = -3232.95881396
1030
+ -V(xc)+E(xc) XCENC = 467.10026130
1031
+ PAW double counting = 6980.54797159 -8079.88564107
1032
+ entropy T*S EENTRO = 0.00000000
1033
+ eigenvalues EBANDS = -1490.17689722
1034
+ atomic energy EATOM = 10273.27345462
1035
+ ---------------------------------------------------
1036
+ free energy TOTEN = -98.86907758 eV
1037
+
1038
+ energy without entropy = -98.86907758 energy(sigma->0) = -98.86907758
1039
+
1040
+
1041
+ --------------------------------------------------------------------------------------------------------
1042
+
1043
+
1044
+
1045
+
1046
+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
1047
+
1048
+
1049
+ POTLOK: VPU time 1.53: CPU time 1.54
1050
+ SETDIJ: VPU time 1.44: CPU time 1.45
1051
+ EDDAV : VPU time 79.74: CPU time 79.94
1052
+ DOS : VPU time 0.00: CPU time 0.00
1053
+ CHARGE: VPU time 5.37: CPU time 5.37
1054
+ MIXING: VPU time 0.08: CPU time 0.08
1055
+ ------------------------------------------
1056
+ LOOP: VPU time 88.20: CPU time 88.42
1057
+
1058
+ eigenvalue-minimisations : 2520
1059
+ total energy-change (2. order) :-0.9455226E-03 (-0.7169080E-03)
1060
+ number of electron 100.0000002 magnetization
1061
+ augmentation part 37.6692586 magnetization
1062
+
1063
+ Broyden mixing:
1064
+ rms(total) = 0.80447E-02 rms(broyden)= 0.80421E-02
1065
+ rms(prec ) = 0.12720E-01
1066
+ weight for this iteration 100.00
1067
+
1068
+ eigenvalues of (default mixing * dielectric matrix)
1069
+ average eigenvalue GAMMA= 1.4982
1070
+ 2.7185 2.2480 1.0379 1.0379 0.9733 0.9733
1071
+
1072
+ Free energy of the ion-electron system (eV)
1073
+ ---------------------------------------------------
1074
+ alpha Z PSCENC = 351.27272245
1075
+ Ewald energy TEWEN = -5368.04213528
1076
+ -1/2 Hartree DENC = -3232.98328507
1077
+ -V(xc)+E(xc) XCENC = 467.06040908
1078
+ PAW double counting = 6983.94795658 -8083.42813512
1079
+ entropy T*S EENTRO = 0.00000000
1080
+ eigenvalues EBANDS = -1489.97101037
1081
+ atomic energy EATOM = 10273.27345462
1082
+ ---------------------------------------------------
1083
+ free energy TOTEN = -98.87002311 eV
1084
+
1085
+ energy without entropy = -98.87002311 energy(sigma->0) = -98.87002311
1086
+
1087
+
1088
+ --------------------------------------------------------------------------------------------------------
1089
+
1090
+
1091
+
1092
+
1093
+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
1094
+
1095
+
1096
+ POTLOK: VPU time 1.53: CPU time 1.54
1097
+ SETDIJ: VPU time 1.45: CPU time 1.45
1098
+ EDDAV : VPU time 83.77: CPU time 83.99
1099
+ DOS : VPU time 0.00: CPU time 0.00
1100
+ CHARGE: VPU time 5.43: CPU time 5.44
1101
+ MIXING: VPU time 0.08: CPU time 0.09
1102
+ ------------------------------------------
1103
+ LOOP: VPU time 92.29: CPU time 92.55
1104
+
1105
+ eigenvalue-minimisations : 2680
1106
+ total energy-change (2. order) :-0.3164268E-03 (-0.7988630E-04)
1107
+ number of electron 100.0000002 magnetization
1108
+ augmentation part 37.6736491 magnetization
1109
+
1110
+ Broyden mixing:
1111
+ rms(total) = 0.24280E-02 rms(broyden)= 0.24271E-02
1112
+ rms(prec ) = 0.39893E-02
1113
+ weight for this iteration 100.00
1114
+
1115
+ eigenvalues of (default mixing * dielectric matrix)
1116
+ average eigenvalue GAMMA= 1.5812
1117
+ 3.0484 2.1080 2.1080 0.9547 0.9547 0.9474 0.9474
1118
+
1119
+ Free energy of the ion-electron system (eV)
1120
+ ---------------------------------------------------
1121
+ alpha Z PSCENC = 351.27272245
1122
+ Ewald energy TEWEN = -5368.04213528
1123
+ -1/2 Hartree DENC = -3233.15371782
1124
+ -V(xc)+E(xc) XCENC = 467.06194083
1125
+ PAW double counting = 6983.48023051 -8082.99535215
1126
+ entropy T*S EENTRO = 0.00000000
1127
+ eigenvalues EBANDS = -1489.76748269
1128
+ atomic energy EATOM = 10273.27345462
1129
+ ---------------------------------------------------
1130
+ free energy TOTEN = -98.87033953 eV
1131
+
1132
+ energy without entropy = -98.87033953 energy(sigma->0) = -98.87033953
1133
+
1134
+
1135
+ --------------------------------------------------------------------------------------------------------
1136
+
1137
+
1138
+
1139
+
1140
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
1141
+
1142
+
1143
+ POTLOK: VPU time 1.54: CPU time 1.54
1144
+ SETDIJ: VPU time 1.45: CPU time 1.45
1145
+ EDDAV : VPU time 67.52: CPU time 67.61
1146
+ DOS : VPU time 0.00: CPU time 0.00
1147
+ CHARGE: VPU time 5.43: CPU time 5.44
1148
+ MIXING: VPU time 0.09: CPU time 0.09
1149
+ ------------------------------------------
1150
+ LOOP: VPU time 76.05: CPU time 76.17
1151
+
1152
+ eigenvalue-minimisations : 2048
1153
+ total energy-change (2. order) :-0.6517227E-04 (-0.1234359E-04)
1154
+ number of electron 100.0000002 magnetization
1155
+ augmentation part 37.6741141 magnetization
1156
+
1157
+ Broyden mixing:
1158
+ rms(total) = 0.76117E-03 rms(broyden)= 0.76079E-03
1159
+ rms(prec ) = 0.11002E-02
1160
+ weight for this iteration 100.00
1161
+
1162
+ eigenvalues of (default mixing * dielectric matrix)
1163
+ average eigenvalue GAMMA= 1.5427
1164
+ 3.1309 2.4169 1.9288 0.9800 0.9828 0.9828 0.9597 0.9597
1165
+
1166
+ Free energy of the ion-electron system (eV)
1167
+ ---------------------------------------------------
1168
+ alpha Z PSCENC = 351.27272245
1169
+ Ewald energy TEWEN = -5368.04213528
1170
+ -1/2 Hartree DENC = -3233.31712080
1171
+ -V(xc)+E(xc) XCENC = 467.06946188
1172
+ PAW double counting = 6982.27134510 -8081.79227124
1173
+ entropy T*S EENTRO = 0.00000000
1174
+ eigenvalues EBANDS = -1489.60586143
1175
+ atomic energy EATOM = 10273.27345462
1176
+ ---------------------------------------------------
1177
+ free energy TOTEN = -98.87040471 eV
1178
+
1179
+ energy without entropy = -98.87040471 energy(sigma->0) = -98.87040471
1180
+
1181
+
1182
+ --------------------------------------------------------------------------------------------------------
1183
+
1184
+
1185
+
1186
+
1187
+ ----------------------------------------- Iteration 1( 14) ---------------------------------------
1188
+
1189
+
1190
+ POTLOK: VPU time 1.53: CPU time 1.54
1191
+ SETDIJ: VPU time 1.46: CPU time 1.45
1192
+ EDDAV : VPU time 53.80: CPU time 53.94
1193
+ DOS : VPU time 0.00: CPU time 0.00
1194
+ ------------------------------------------
1195
+ LOOP: VPU time 56.81: CPU time 56.98
1196
+
1197
+ eigenvalue-minimisations : 1480
1198
+ total energy-change (2. order) :-0.2432550E-05 (-0.1222324E-05)
1199
+ number of electron 100.0000002 magnetization
1200
+ augmentation part 37.6741141 magnetization
1201
+
1202
+ Free energy of the ion-electron system (eV)
1203
+ ---------------------------------------------------
1204
+ alpha Z PSCENC = 351.27272245
1205
+ Ewald energy TEWEN = -5368.04213528
1206
+ -1/2 Hartree DENC = -3233.34907540
1207
+ -V(xc)+E(xc) XCENC = 467.07019417
1208
+ PAW double counting = 6981.79995958 -8081.30235308
1209
+ entropy T*S EENTRO = 0.00000000
1210
+ eigenvalues EBANDS = -1489.59317419
1211
+ atomic energy EATOM = 10273.27345462
1212
+ ---------------------------------------------------
1213
+ free energy TOTEN = -98.87040714 eV
1214
+
1215
+ energy without entropy = -98.87040714 energy(sigma->0) = -98.87040714
1216
+
1217
+
1218
+ --------------------------------------------------------------------------------------------------------
1219
+
1220
+
1221
+
1222
+
1223
+ average (electrostatic) potential at core
1224
+ the test charge radii are 0.8577 0.9911 0.8742
1225
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1226
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1227
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1228
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1229
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1230
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1231
+
1232
+
1233
+ E-fermi : 0.0482 XC(G=0): -9.5748 alpha+bet :-11.0646
1234
+ add alpha+bet to get absolut eigen values
1235
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1236
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1237
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1238
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1299
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1300
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1425
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1426
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