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/unfinished/minexpconfiguration.yaml ADDED
@@ -0,0 +1,22 @@
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+ ---
2
+ 0:
3
+ - I
4
+ - K
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+ - N
6
+ - O
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+ - R
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+ - T
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+ - U
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+ - X
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+ 1:
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+ - B
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+ - F
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+ 2:
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+ - FS_00
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+ - FS_01
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+ - FS_02
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+ - FS_03
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+ - FS_04
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+ - FS_05
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+ - FS_06
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+ - FS_07
data/test/collectcells/unidentified/OUTCAR ADDED
@@ -0,0 +1,3541 @@
1
+ vasp.4.6.31 08Feb07 complex
2
+ executed on LinuxIFC date 2011.01.15 23:53:04
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+ running on 1 nodes
4
+ distr: one band on 1 nodes, 1 groups
5
+
6
+
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+ --------------------------------------------------------------------------------------------------------
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
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+ 0 .000 23 1.550
42
+ 0 .000 23 2.050
43
+ 1 -.200 23 2.050
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+ 1 1.500 23 2.050
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+ 2 .000 7 1.550
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+ 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)
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+ 2 8 10.239 7.571 0.73E-05 0.57E-04 0.37E-07
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+ 2 8 10.239 11.902 0.39E-04 0.17E-03 0.13E-06
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+ 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
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+ 1 8 10.239 5.901 0.28E-04 0.74E-05 0.49E-07
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+ 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
+
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+
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+ --------------------------------------------------------------------------------------------------------
215
+
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+
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+ ion position nearest neighbor table
218
+ 1 0.196 0.668 0.632- 16 2.00 12 2.02 15 2.05 11 2.15 5 2.59
219
+ 2 0.648 0.532 0.441- 17 1.93 13 2.04 14 2.09 15 2.17 8 2.37
220
+ 3 0.923 0.149 0.276- 17 1.85 16 1.88 18 1.95 4 2.50 10 2.61 9 2.72
221
+ 4 0.258 0.313 0.193- 12 1.94 16 1.98 14 2.08 18 2.20 3 2.50 7 2.58
222
+ 5 0.194 0.241 0.668- 12 1.91 16 2.01 11 2.02 14 2.03 8 2.44 1 2.59
223
+ 6 0.961 0.484 0.940- 17 1.90 13 1.92 12 1.93 7 2.57
224
+ 7 0.253 0.735 0.139- 12 1.86 15 1.91 18 1.95 6 2.57 4 2.58
225
+ 8 0.498 0.460 0.808- 12 1.84 13 1.89 14 2.07 2 2.37 5 2.44
226
+ 9 0.781 0.911 0.858- 13 1.76 11 1.96 18 2.42 3 2.72 10 2.76
227
+ 10 0.584 0.015 0.442- 15 1.77 14 1.78 3 2.61 9 2.76
228
+ 11 0.060 0.963 0.784- 18 1.55 9 1.96 5 2.02 1 2.15
229
+ 12 0.244 0.485 0.913- 8 1.84 7 1.86 5 1.91 6 1.93 4 1.94 1 2.02
230
+ 13 0.745 0.619 0.792- 9 1.76 8 1.89 6 1.92 2 2.04
231
+ 14 0.448 0.261 0.483- 10 1.78 5 2.03 8 2.07 4 2.08 2 2.09
232
+ 15 0.422 0.772 0.424- 10 1.77 7 1.91 1 2.05 2 2.17
233
+ 16 0.056 0.412 0.424- 17 1.53 3 1.88 4 1.98 1 2.00 5 2.01
234
+ 17 0.877 0.449 0.260- 16 1.53 3 1.85 6 1.90 2 1.93
235
+ 18 0.104 0.990 0.061- 11 1.55 7 1.95 3 1.95 4 2.20 9 2.42
236
+
237
+ LATTYP: Found a triclinic cell.
238
+ ALAT = 8.5368328501
239
+ B/A-ratio = 0.7030714160
240
+ C/A-ratio = 1.0401956184
241
+ COS(alpha) = 0.0161763475
242
+ COS(beta) = 0.4310461741
243
+ COS(gamma) = 0.7641501305
244
+
245
+ Lattice vectors:
246
+
247
+ A1 = ( -0.1745316345, 6.1255543961, -5.9434533026)
248
+ A2 = ( -0.2010288968, 5.9843251708, -0.4141033322)
249
+ A3 = ( 6.7908082106, -0.0237424752, -5.7217424035)
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
+ triclinic supercell.
258
+
259
+
260
+ Subroutine GETGRP returns: Found 1 space group operations
261
+ (whereof 1 operations were pure point group operations)
262
+ out of a pool of 2 trial point group operations.
263
+
264
+
265
+ The static configuration has the point symmetry C_1 .
266
+
267
+ Analysis of symmetry for dynamics (positions and initial velocities):
268
+
269
+ Subroutine DYNSYM returns: Found 1 space group operations
270
+ (whereof 1 operations were pure point group operations)
271
+ out of a pool of 1 trial space group operations
272
+ (whereof 1 operations were pure point group operations)
273
+ and found also 1 'primitive' translations
274
+
275
+
276
+ The dynamic configuration has the point symmetry C_1 .
277
+
278
+
279
+ KPOINTS: Automatic mesh
280
+
281
+ Automatic generation of k-mesh.
282
+
283
+ Subroutine IBZKPT returns following result:
284
+ ===========================================
285
+
286
+ Found 32 irreducible k-points:
287
+
288
+ Following reciprocal coordinates:
289
+ Coordinates Weight
290
+ 0.125000 0.125000 0.125000 2.000000
291
+ 0.375000 0.125000 0.125000 2.000000
292
+ -0.375000 0.125000 0.125000 2.000000
293
+ -0.125000 0.125000 0.125000 2.000000
294
+ 0.125000 0.375000 0.125000 2.000000
295
+ 0.375000 0.375000 0.125000 2.000000
296
+ -0.375000 0.375000 0.125000 2.000000
297
+ -0.125000 0.375000 0.125000 2.000000
298
+ 0.125000 -0.375000 0.125000 2.000000
299
+ 0.375000 -0.375000 0.125000 2.000000
300
+ -0.375000 -0.375000 0.125000 2.000000
301
+ -0.125000 -0.375000 0.125000 2.000000
302
+ 0.125000 -0.125000 0.125000 2.000000
303
+ 0.375000 -0.125000 0.125000 2.000000
304
+ -0.375000 -0.125000 0.125000 2.000000
305
+ -0.125000 -0.125000 0.125000 2.000000
306
+ 0.125000 0.125000 0.375000 2.000000
307
+ 0.375000 0.125000 0.375000 2.000000
308
+ -0.375000 0.125000 0.375000 2.000000
309
+ -0.125000 0.125000 0.375000 2.000000
310
+ 0.125000 0.375000 0.375000 2.000000
311
+ 0.375000 0.375000 0.375000 2.000000
312
+ -0.375000 0.375000 0.375000 2.000000
313
+ -0.125000 0.375000 0.375000 2.000000
314
+ 0.125000 -0.375000 0.375000 2.000000
315
+ 0.375000 -0.375000 0.375000 2.000000
316
+ -0.375000 -0.375000 0.375000 2.000000
317
+ -0.125000 -0.375000 0.375000 2.000000
318
+ 0.125000 -0.125000 0.375000 2.000000
319
+ 0.375000 -0.125000 0.375000 2.000000
320
+ -0.375000 -0.125000 0.375000 2.000000
321
+ -0.125000 -0.125000 0.375000 2.000000
322
+
323
+ Following cartesian coordinates:
324
+ Coordinates Weight
325
+ 0.019707 0.023162 0.023293 2.000000
326
+ 0.056702 0.024419 0.023502 2.000000
327
+ -0.054284 0.020647 0.022874 2.000000
328
+ -0.017289 0.021904 0.023083 2.000000
329
+ 0.020759 0.065047 0.024368 2.000000
330
+ 0.057754 0.066304 0.024577 2.000000
331
+ -0.053232 0.062533 0.023949 2.000000
332
+ -0.016236 0.063790 0.024158 2.000000
333
+ 0.017603 -0.060609 0.021143 2.000000
334
+ 0.054598 -0.059352 0.021352 2.000000
335
+ -0.056388 -0.063124 0.020724 2.000000
336
+ -0.019393 -0.061867 0.020934 2.000000
337
+ 0.018655 -0.018724 0.022218 2.000000
338
+ 0.055650 -0.017467 0.022427 2.000000
339
+ -0.055336 -0.021238 0.021799 2.000000
340
+ -0.018341 -0.019981 0.022008 2.000000
341
+ 0.021073 0.026342 0.068594 2.000000
342
+ 0.058068 0.027600 0.068803 2.000000
343
+ -0.052918 0.023828 0.068175 2.000000
344
+ -0.015923 0.025085 0.068384 2.000000
345
+ 0.022125 0.068228 0.069669 2.000000
346
+ 0.059120 0.069485 0.069878 2.000000
347
+ -0.051866 0.065713 0.069250 2.000000
348
+ -0.014870 0.066971 0.069459 2.000000
349
+ 0.018969 -0.057429 0.066444 2.000000
350
+ 0.055964 -0.056171 0.066653 2.000000
351
+ -0.055022 -0.059943 0.066025 2.000000
352
+ -0.018027 -0.058686 0.066235 2.000000
353
+ 0.020021 -0.015543 0.067519 2.000000
354
+ 0.057016 -0.014286 0.067728 2.000000
355
+ -0.053970 -0.018058 0.067100 2.000000
356
+ -0.016975 -0.016800 0.067309 2.000000
357
+
358
+
359
+
360
+ --------------------------------------------------------------------------------------------------------
361
+
362
+
363
+
364
+
365
+ Dimension of arrays:
366
+ k-Points NKPTS = 32 number of bands NBANDS= 60
367
+ number of dos NEDOS = 301 number of ions NIONS = 18
368
+ non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
369
+ total plane-waves NPLWV = 69120
370
+ max r-space proj IRMAX = 4503 max aug-charges IRDMAX= 83504
371
+ dimension x,y,z NGX = 48 NGY = 40 NGZ = 36
372
+ dimension x,y,z NGXF= 96 NGYF= 80 NGZF= 72
373
+ support grid NGXF= 192 NGYF= 160 NGZF= 144
374
+ ions per type = 8 2 8
375
+ NGX,Y,Z is equivalent to a cutoff of 11.79, 11.08, 10.82 a.u.
376
+ NGXF,Y,Z is equivalent to a cutoff of 23.58, 22.16, 21.64 a.u.
377
+
378
+
379
+ I would recommend the setting:
380
+ dimension x,y,z NGX = 44 NGY = 39 NGZ = 36
381
+ SYSTEM = (Li4 Ge O4)2 (P1) ~ POSCAR (VASP)
382
+ POSCAR = POSCAR of Li3Zn05GeO4
383
+
384
+ Startparameter for this run:
385
+ NWRITE = 2 write-flag & timer
386
+ PREC = accura medium, high low
387
+ ISTART = 0 job : 0-new 1-cont 2-samecut
388
+ ICHARG = 2 charge: 1-file 2-atom 10-const
389
+ ISPIN = 1 spin polarized calculation?
390
+ LNONCOLLINEAR = F non collinear calculations
391
+ LSORBIT = F spin-orbit coupling
392
+ INIWAV = 1 electr: 0-lowe 1-rand 2-diag
393
+ LASPH = F aspherical Exc in radial PAW
394
+ METAGGA= F non-selfconsistent MetaGGA calc.
395
+
396
+ Electronic Relaxation 1
397
+ ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 11.04 9.79 9.02*2*pi/ulx,y,z
398
+ ENINI = 400.0 initial cutoff
399
+ ENAUG = 531.4 eV augmentation charge cutoff
400
+ NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps
401
+ EDIFF = 0.1E-04 stopping-criterion for ELM
402
+ LREAL = T real-space projection
403
+ LCOMPAT= F compatible to vasp.4.4
404
+ LREAL_COMPAT= F compatible to vasp.4.5.1-3
405
+ GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
406
+ LMAXPAW = -100 max onsite density
407
+ LMAXMIX = 2 max onsite mixed and CHGCAR
408
+ VOSKOWN= 1 Vosko Wilk Nusair interpolation
409
+ ROPT = -0.00025 -0.00025 -0.00025
410
+ Ionic relaxation
411
+ EDIFFG = -.2E-01 stopping-criterion for IOM
412
+ NSW = 100 number of steps for IOM
413
+ NBLOCK = 1; KBLOCK = 100 inner block; outer block
414
+ IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
415
+ NFREE = 1 steps in history (QN), initial steepest desc. (CG)
416
+ ISIF = 3 stress and relaxation
417
+ IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
418
+ ISYM = 2 0-nonsym 1-usesym 2-fastsym
419
+ LCORR = T Harris-Foulkes like correction to forces
420
+
421
+ POTIM = 0.50 time-step for ionic-motion
422
+ TEIN = 0.0 initial temperature
423
+ TEBEG = 0.0; TEEND = 0.0 temperature during run
424
+ SMASS = -3.00 Nose mass-parameter (am)
425
+ estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.105E-26a.u.
426
+ NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
427
+ PSTRESS= 0.0 pullay stress
428
+
429
+ Mass of Ions in am
430
+ POMASS = 7.01 72.61 16.00
431
+ Ionic Valenz
432
+ ZVAL = 3.00 14.00 6.00
433
+ Atomic Wigner-Seitz radii
434
+ RWIGS = -1.00 -1.00 -1.00
435
+ NELECT = 100.0000 total number of electrons
436
+ NUPDOWN= -1.0000 fix difference up-down
437
+
438
+ DOS related values:
439
+ EMIN = 10.00; EMAX =-10.00 energy-range for DOS
440
+ ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
441
+
442
+ Electronic relaxation 2 (details)
443
+ IALGO = 38 algorithm
444
+ LDIAG = T sub-space diagonalisation
445
+ IMIX = 4 mixing-type and parameters
446
+ AMIX = 0.40; BMIX = 1.00
447
+ AMIX_MAG = 1.60; BMIX_MAG = 1.00
448
+ AMIN = 0.10
449
+ WC = 100.; INIMIX= 1; MIXPRE= 1
450
+
451
+ Intra band minimization:
452
+ WEIMIN = 0.0010 energy-eigenvalue tresh-hold
453
+ EBREAK = 0.42E-07 absolut break condition
454
+ DEPER = 0.30 relativ break condition
455
+
456
+ TIME = 0.10 timestep for ELM
457
+
458
+ volume/ion in A,a.u. = 12.40 83.68
459
+ Fermi-wavevector in a.u.,eV,Ry = 1.252670 21.350019 1.569182
460
+
461
+ Second variation
462
+ LSECVAR= F do a second variation
463
+
464
+ Write flags
465
+ LWAVE = T write WAVECAR
466
+ LCHARG = T write CHGCAR
467
+ LVTOT = F write LOCPOT, local potential
468
+ LELF = F write electronic localiz. function (ELF)
469
+ LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
470
+
471
+
472
+ Dipole corrections
473
+ IDIPOL = 0 1-x, 2-y, 3-z
474
+ LDIPOL = F correct potential
475
+
476
+
477
+
478
+ --------------------------------------------------------------------------------------------------------
479
+
480
+
481
+ conjugate gradient relaxation of ions
482
+ charge density will be updated during run
483
+ non-spin polarized calculation
484
+ Variant of blocked Davidson
485
+ Davidson routine will perform the subspace rotation
486
+ performe sub-space diagonalisation
487
+ after iterative eigenvector-optimisation
488
+ modified Broyden-mixing scheme, WC = 100.0
489
+ initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
490
+ Hartree-type preconditioning will be used
491
+ using additional bands 10
492
+ real space projection scheme for non local part
493
+ use partial core corrections
494
+ calculate Harris-corrections to forces (improved forces if not selfconsistent
495
+ )
496
+ use gradient corrections
497
+ use of overlap-Matrix (Vanderbilt PP)
498
+ Gauss-broadening in eV SIGMA = 0.01
499
+
500
+
501
+ --------------------------------------------------------------------------------------------------------
502
+
503
+
504
+ energy-cutoff : 400.00
505
+ volume of cell : 223.21
506
+ direct lattice vectors reciprocal lattice vectors
507
+ 6.764310948 -0.164971700 -0.192392433 0.147981192 0.005029029 0.000837593
508
+ -0.201028897 5.984325171 -0.414103332 0.004208395 0.167542106 0.004299484
509
+ -0.026497262 -0.141229225 5.529349970 0.005464145 0.012722525 0.181204225
510
+
511
+ length of vectors
512
+ 6.769057033 6.002003160 5.531216764 0.148068990 0.167650092 0.181732470
513
+
514
+
515
+
516
+ k-points in units of 2pi/SCALE and weight: Automatic mesh
517
+ 0.01970672 0.02316171 0.02329266 0.031
518
+ 0.05670201 0.02441896 0.02350206 0.031
519
+ -0.05428388 0.02064719 0.02287387 0.031
520
+ -0.01728858 0.02190445 0.02308326 0.031
521
+ 0.02075882 0.06504723 0.02436753 0.031
522
+ 0.05775411 0.06630449 0.02457693 0.031
523
+ -0.05323178 0.06253272 0.02394874 0.031
524
+ -0.01623648 0.06378998 0.02415814 0.031
525
+ 0.01760252 -0.06060935 0.02114292 0.031
526
+ 0.05459782 -0.05935209 0.02135232 0.031
527
+ -0.05638808 -0.06312386 0.02072412 0.031
528
+ -0.01939278 -0.06186660 0.02093352 0.031
529
+ 0.01865462 -0.01872382 0.02221779 0.031
530
+ 0.05564992 -0.01746656 0.02242719 0.031
531
+ -0.05533598 -0.02123833 0.02179900 0.031
532
+ -0.01834068 -0.01998108 0.02200839 0.031
533
+ 0.02107275 0.02634234 0.06859372 0.031
534
+ 0.05806805 0.02759960 0.06880312 0.031
535
+ -0.05291784 0.02382782 0.06817492 0.031
536
+ -0.01592255 0.02508508 0.06838432 0.031
537
+ 0.02212485 0.06822786 0.06966859 0.031
538
+ 0.05912015 0.06948512 0.06987799 0.031
539
+ -0.05186574 0.06571335 0.06924979 0.031
540
+ -0.01487045 0.06697061 0.06945919 0.031
541
+ 0.01896856 -0.05742871 0.06644398 0.031
542
+ 0.05596385 -0.05617146 0.06665338 0.031
543
+ -0.05502204 -0.05994323 0.06602518 0.031
544
+ -0.01802674 -0.05868597 0.06623458 0.031
545
+ 0.02002065 -0.01554319 0.06751885 0.031
546
+ 0.05701595 -0.01428593 0.06772825 0.031
547
+ -0.05396994 -0.01805770 0.06710005 0.031
548
+ -0.01697464 -0.01680045 0.06730945 0.031
549
+
550
+ k-points in reciprocal lattice and weights: Automatic mesh
551
+ 0.12500000 0.12500000 0.12500000 0.031
552
+ 0.37500000 0.12500000 0.12500000 0.031
553
+ -0.37500000 0.12500000 0.12500000 0.031
554
+ -0.12500000 0.12500000 0.12500000 0.031
555
+ 0.12500000 0.37500000 0.12500000 0.031
556
+ 0.37500000 0.37500000 0.12500000 0.031
557
+ -0.37500000 0.37500000 0.12500000 0.031
558
+ -0.12500000 0.37500000 0.12500000 0.031
559
+ 0.12500000 -0.37500000 0.12500000 0.031
560
+ 0.37500000 -0.37500000 0.12500000 0.031
561
+ -0.37500000 -0.37500000 0.12500000 0.031
562
+ -0.12500000 -0.37500000 0.12500000 0.031
563
+ 0.12500000 -0.12500000 0.12500000 0.031
564
+ 0.37500000 -0.12500000 0.12500000 0.031
565
+ -0.37500000 -0.12500000 0.12500000 0.031
566
+ -0.12500000 -0.12500000 0.12500000 0.031
567
+ 0.12500000 0.12500000 0.37500000 0.031
568
+ 0.37500000 0.12500000 0.37500000 0.031
569
+ -0.37500000 0.12500000 0.37500000 0.031
570
+ -0.12500000 0.12500000 0.37500000 0.031
571
+ 0.12500000 0.37500000 0.37500000 0.031
572
+ 0.37500000 0.37500000 0.37500000 0.031
573
+ -0.37500000 0.37500000 0.37500000 0.031
574
+ -0.12500000 0.37500000 0.37500000 0.031
575
+ 0.12500000 -0.37500000 0.37500000 0.031
576
+ 0.37500000 -0.37500000 0.37500000 0.031
577
+ -0.37500000 -0.37500000 0.37500000 0.031
578
+ -0.12500000 -0.37500000 0.37500000 0.031
579
+ 0.12500000 -0.12500000 0.37500000 0.031
580
+ 0.37500000 -0.12500000 0.37500000 0.031
581
+ -0.37500000 -0.12500000 0.37500000 0.031
582
+ -0.12500000 -0.12500000 0.37500000 0.031
583
+
584
+ position of ions in fractional coordinates (direct lattice)
585
+ 0.19569124 0.66825663 0.63182790
586
+ 0.64772778 0.53232020 0.44057966
587
+ 0.92305326 0.14855102 0.27640359
588
+ 0.25807247 0.31302131 0.19268440
589
+ 0.19413991 0.24068510 0.66760475
590
+ 0.96128173 0.48355738 0.94049685
591
+ 0.25250931 0.73532763 0.13926522
592
+ 0.49752772 0.45964012 0.80831200
593
+ 0.78127710 0.91062367 0.85796071
594
+ 0.58393375 0.01517024 0.44230408
595
+ 0.05955385 0.96327373 0.78376232
596
+ 0.24441281 0.48541300 0.91312996
597
+ 0.74450827 0.61907692 0.79218216
598
+ 0.44814824 0.26104737 0.48294175
599
+ 0.42167174 0.77245441 0.42412422
600
+ 0.05629966 0.41182941 0.42383698
601
+ 0.87660534 0.44856807 0.26046600
602
+ 0.10358583 0.99043379 0.06131746
603
+
604
+ position of ions in cartesian coordinates (Angst):
605
+ 1.17263578 3.87754890 3.17922079
606
+ 4.26274625 3.01649770 2.09106563
607
+ 6.20663226 0.69766370 1.28922825
608
+ 1.67765051 1.80343396 0.88614514
609
+ 1.24714838 1.31402498 3.55440077
610
+ 6.38027890 2.60235468 4.81515019
611
+ 1.55653925 4.33911443 0.41696362
612
+ 3.25161317 2.55440068 4.18338084
613
+ 5.07900595 5.19941041 4.21656092
614
+ 3.93513996 -0.06801516 2.32702755
615
+ 0.18842737 5.64402836 3.92334357
616
+ 1.53150678 2.73558740 4.80098080
617
+ 4.89064243 3.47005552 3.98065284
618
+ 2.96613935 1.42005511 2.47603303
619
+ 2.68579496 4.49315576 1.94412882
620
+ 0.28680824 2.39537509 2.16217142
621
+ 5.83255429 2.50297671 1.08580190
622
+ 0.49995621 5.90132930 -0.09102535
623
+
624
+
625
+
626
+ --------------------------------------------------------------------------------------------------------
627
+
628
+
629
+ k-point 1 : 0.12500.12500.1250 plane waves: 4049
630
+ k-point 2 : 0.37500.12500.1250 plane waves: 4057
631
+ k-point 3 : -.37500.12500.1250 plane waves: 4042
632
+ k-point 4 : -.12500.12500.1250 plane waves: 4040
633
+ k-point 5 : 0.12500.37500.1250 plane waves: 4050
634
+ k-point 6 : 0.37500.37500.1250 plane waves: 4058
635
+ k-point 7 : -.37500.37500.1250 plane waves: 4056
636
+ k-point 8 : -.12500.37500.1250 plane waves: 4048
637
+ k-point 9 : 0.1250-.37500.1250 plane waves: 4065
638
+ k-point 10 : 0.3750-.37500.1250 plane waves: 4059
639
+ k-point 11 : -.3750-.37500.1250 plane waves: 4047
640
+ k-point 12 : -.1250-.37500.1250 plane waves: 4045
641
+ k-point 13 : 0.1250-.12500.1250 plane waves: 4055
642
+ k-point 14 : 0.3750-.12500.1250 plane waves: 4061
643
+ k-point 15 : -.3750-.12500.1250 plane waves: 4039
644
+ k-point 16 : -.1250-.12500.1250 plane waves: 4036
645
+ k-point 17 : 0.12500.12500.3750 plane waves: 4059
646
+ k-point 18 : 0.37500.12500.3750 plane waves: 4069
647
+ k-point 19 : -.37500.12500.3750 plane waves: 4054
648
+ k-point 20 : -.12500.12500.3750 plane waves: 4056
649
+ k-point 21 : 0.12500.37500.3750 plane waves: 4050
650
+ k-point 22 : 0.37500.37500.3750 plane waves: 4069
651
+ k-point 23 : -.37500.37500.3750 plane waves: 4068
652
+ k-point 24 : -.12500.37500.3750 plane waves: 4052
653
+ k-point 25 : 0.1250-.37500.3750 plane waves: 4066
654
+ k-point 26 : 0.3750-.37500.3750 plane waves: 4065
655
+ k-point 27 : -.3750-.37500.3750 plane waves: 4061
656
+ k-point 28 : -.1250-.37500.3750 plane waves: 4062
657
+ k-point 29 : 0.1250-.12500.3750 plane waves: 4061
658
+ k-point 30 : 0.3750-.12500.3750 plane waves: 4067
659
+ k-point 31 : -.3750-.12500.3750 plane waves: 4047
660
+ k-point 32 : -.1250-.12500.3750 plane waves: 4053
661
+
662
+ maximum and minimum number of plane-waves per node : 4069 4036
663
+
664
+ maximum number of plane-waves: 4069
665
+ maximal index in each direction:
666
+ IXMAX= 11 IYMAX= 10 IZMAX= 8
667
+ IXMIN=-11 IYMIN=-10 IZMIN= -9
668
+
669
+ NGX is ok and might be reduce to 46
670
+ WARNING: wrap around error must be expected set NGY to 42
671
+ NGZ is ok and might be reduce to 36
672
+
673
+ real space projection operators:
674
+ total allocation : 5154.45 KBytes
675
+ max/ min on nodes : 5154.45 5154.45
676
+
677
+
678
+ parallel 3dFFT wavefunction:
679
+ minimum data exchange during FFTs selected (reduces bandwidth)
680
+ parallel 3dFFT charge:
681
+ minimum data exchange during FFTs selected (reduces bandwidth)
682
+
683
+ For storing wavefunctions 124.58 MBYTES are necessary
684
+ For predicting wavefunctions 17.57 MBYTES are necessary
685
+ Broyden mixing: mesh for mixing (old mesh)
686
+ NGX = 23 NGY = 19 NGZ = 19
687
+ (NGX = 96 NGY = 80 NGZ = 72)
688
+ gives a total of 8303 points
689
+ initial charge density was supplied:
690
+ charge density of overlapping atoms calculated
691
+ number of electron 100.0000000 magnetization
692
+ keeping initial charge density in first step
693
+
694
+
695
+ --------------------------------------------------------------------------------------------------------
696
+
697
+
698
+ Maximum index for non-local projection operator 4342
699
+ Maximum index for augmentation-charges 80841 (set IRDMAX)
700
+
701
+
702
+ --------------------------------------------------------------------------------------------------------
703
+
704
+
705
+ First call to EWALD: gamma= 0.292
706
+ Maximum number of real-space cells 3x 3x 3
707
+ Maximum number of reciprocal cells 3x 3x 3
708
+
709
+ FEWALD: VPU time 0.01: CPU time 0.01
710
+
711
+
712
+ ----------------------------------------- Iteration 1( 1) ---------------------------------------
713
+
714
+
715
+ POTLOK: VPU time 2.04: CPU time 2.04
716
+ SETDIJ: VPU time 1.74: CPU time 1.74
717
+ EDDAV : VPU time 215.95: CPU time 216.35
718
+ DOS : VPU time 0.00: CPU time 0.00
719
+ ------------------------------------------
720
+ LOOP: VPU time 219.79: CPU time 220.19
721
+
722
+ eigenvalue-minimisations : 5488
723
+ total energy-change (2. order) : 0.1153843E+04 (-0.4394325E+04)
724
+ number of electron 100.0000000 magnetization
725
+ augmentation part 100.0000000 magnetization
726
+
727
+ Free energy of the ion-electron system (eV)
728
+ ---------------------------------------------------
729
+ alpha Z PSCENC = 298.33779976
730
+ Ewald energy TEWEN = -5062.13519971
731
+ -1/2 Hartree DENC = -3294.86887556
732
+ -V(xc)+E(xc) XCENC = 455.19151848
733
+ PAW double counting = 6023.91347704 -7102.19378297
734
+ entropy T*S EENTRO = -0.00001139
735
+ eigenvalues EBANDS = -437.67527177
736
+ atomic energy EATOM = 10273.27345462
737
+ ---------------------------------------------------
738
+ free energy TOTEN = 1153.84310850 eV
739
+
740
+ energy without entropy = 1153.84311989 energy(sigma->0) = 1153.84311420
741
+
742
+
743
+ --------------------------------------------------------------------------------------------------------
744
+
745
+
746
+
747
+
748
+ ----------------------------------------- Iteration 1( 2) ---------------------------------------
749
+
750
+
751
+ EDDAV : VPU time 175.73: CPU time 176.07
752
+ DOS : VPU time 0.00: CPU time 0.00
753
+ ------------------------------------------
754
+ LOOP: VPU time 175.79: CPU time 176.16
755
+
756
+ eigenvalue-minimisations : 4224
757
+ total energy-change (2. order) :-0.1062977E+04 (-0.1018805E+04)
758
+ number of electron 100.0000000 magnetization
759
+ augmentation part 100.0000000 magnetization
760
+
761
+ Free energy of the ion-electron system (eV)
762
+ ---------------------------------------------------
763
+ alpha Z PSCENC = 298.33779976
764
+ Ewald energy TEWEN = -5062.13519971
765
+ -1/2 Hartree DENC = -3294.86887556
766
+ -V(xc)+E(xc) XCENC = 455.19151848
767
+ PAW double counting = 6023.91347704 -7102.19378297
768
+ entropy T*S EENTRO = -0.00008002
769
+ eigenvalues EBANDS = -1500.65229705
770
+ atomic energy EATOM = 10273.27345462
771
+ ---------------------------------------------------
772
+ free energy TOTEN = 90.86601459 eV
773
+
774
+ energy without entropy = 90.86609461 energy(sigma->0) = 90.86605460
775
+
776
+
777
+ --------------------------------------------------------------------------------------------------------
778
+
779
+
780
+
781
+
782
+ ----------------------------------------- Iteration 1( 3) ---------------------------------------
783
+
784
+
785
+ EDDAV : VPU time 174.36: CPU time 174.60
786
+ DOS : VPU time 0.00: CPU time 0.00
787
+ ------------------------------------------
788
+ LOOP: VPU time 174.41: CPU time 174.66
789
+
790
+ eigenvalue-minimisations : 4188
791
+ total energy-change (2. order) :-0.1834167E+03 (-0.1811349E+03)
792
+ number of electron 100.0000000 magnetization
793
+ augmentation part 100.0000000 magnetization
794
+
795
+ Free energy of the ion-electron system (eV)
796
+ ---------------------------------------------------
797
+ alpha Z PSCENC = 298.33779976
798
+ Ewald energy TEWEN = -5062.13519971
799
+ -1/2 Hartree DENC = -3294.86887556
800
+ -V(xc)+E(xc) XCENC = 455.19151848
801
+ PAW double counting = 6023.91347704 -7102.19378297
802
+ entropy T*S EENTRO = 0.00000000
803
+ eigenvalues EBANDS = -1684.06906244
804
+ atomic energy EATOM = 10273.27345462
805
+ ---------------------------------------------------
806
+ free energy TOTEN = -92.55067077 eV
807
+
808
+ energy without entropy = -92.55067077 energy(sigma->0) = -92.55067077
809
+
810
+
811
+ --------------------------------------------------------------------------------------------------------
812
+
813
+
814
+
815
+
816
+ ----------------------------------------- Iteration 1( 4) ---------------------------------------
817
+
818
+
819
+ EDDAV : VPU time 183.85: CPU time 184.18
820
+ DOS : VPU time 0.00: CPU time 0.00
821
+ ------------------------------------------
822
+ LOOP: VPU time 183.90: CPU time 184.24
823
+
824
+ eigenvalue-minimisations : 4480
825
+ total energy-change (2. order) :-0.1313662E+02 (-0.1307915E+02)
826
+ number of electron 100.0000000 magnetization
827
+ augmentation part 100.0000000 magnetization
828
+
829
+ Free energy of the ion-electron system (eV)
830
+ ---------------------------------------------------
831
+ alpha Z PSCENC = 298.33779976
832
+ Ewald energy TEWEN = -5062.13519971
833
+ -1/2 Hartree DENC = -3294.86887556
834
+ -V(xc)+E(xc) XCENC = 455.19151848
835
+ PAW double counting = 6023.91347704 -7102.19378297
836
+ entropy T*S EENTRO = 0.00000000
837
+ eigenvalues EBANDS = -1697.20567902
838
+ atomic energy EATOM = 10273.27345462
839
+ ---------------------------------------------------
840
+ free energy TOTEN = -105.68728736 eV
841
+
842
+ energy without entropy = -105.68728736 energy(sigma->0) = -105.68728736
843
+
844
+
845
+ --------------------------------------------------------------------------------------------------------
846
+
847
+
848
+
849
+
850
+ ----------------------------------------- Iteration 1( 5) ---------------------------------------
851
+
852
+
853
+ EDDAV : VPU time 181.80: CPU time 182.09
854
+ DOS : VPU time 0.00: CPU time 0.00
855
+ CHARGE: VPU time 12.72: CPU time 12.75
856
+ MIXING: VPU time 0.10: CPU time 0.10
857
+ ------------------------------------------
858
+ LOOP: VPU time 194.67: CPU time 195.00
859
+
860
+ eigenvalue-minimisations : 4416
861
+ total energy-change (2. order) :-0.4286707E+00 (-0.4282781E+00)
862
+ number of electron 100.0000003 magnetization
863
+ augmentation part 39.2796920 magnetization
864
+
865
+ Broyden mixing:
866
+ rms(total) = 0.20339E+01 rms(broyden)= 0.20331E+01
867
+ rms(prec ) = 0.36670E+01
868
+ weight for this iteration 100.00
869
+
870
+ Free energy of the ion-electron system (eV)
871
+ ---------------------------------------------------
872
+ alpha Z PSCENC = 298.33779976
873
+ Ewald energy TEWEN = -5062.13519971
874
+ -1/2 Hartree DENC = -3294.86887556
875
+ -V(xc)+E(xc) XCENC = 455.19151848
876
+ PAW double counting = 6023.91347704 -7102.19378297
877
+ entropy T*S EENTRO = 0.00000000
878
+ eigenvalues EBANDS = -1697.63434970
879
+ atomic energy EATOM = 10273.27345462
880
+ ---------------------------------------------------
881
+ free energy TOTEN = -106.11595803 eV
882
+
883
+ energy without entropy = -106.11595803 energy(sigma->0) = -106.11595803
884
+
885
+
886
+ --------------------------------------------------------------------------------------------------------
887
+
888
+
889
+
890
+
891
+ ----------------------------------------- Iteration 1( 6) ---------------------------------------
892
+
893
+
894
+ POTLOK: VPU time 2.04: CPU time 2.04
895
+ SETDIJ: VPU time 1.75: CPU time 1.75
896
+ EDDAV : VPU time 212.88: CPU time 213.23
897
+ DOS : VPU time 0.00: CPU time 0.00
898
+ CHARGE: VPU time 12.78: CPU time 12.80
899
+ MIXING: VPU time 0.10: CPU time 0.10
900
+ ------------------------------------------
901
+ LOOP: VPU time 229.60: CPU time 229.98
902
+
903
+ eigenvalue-minimisations : 5392
904
+ total energy-change (2. order) : 0.1533612E+02 (-0.6263123E+01)
905
+ number of electron 100.0000003 magnetization
906
+ augmentation part 37.2882640 magnetization
907
+
908
+ Broyden mixing:
909
+ rms(total) = 0.73849E+00 rms(broyden)= 0.73807E+00
910
+ rms(prec ) = 0.11407E+01
911
+ weight for this iteration 100.00
912
+
913
+ eigenvalues of (default mixing * dielectric matrix)
914
+ average eigenvalue GAMMA= 0.8766
915
+ 0.8766
916
+
917
+ Free energy of the ion-electron system (eV)
918
+ ---------------------------------------------------
919
+ alpha Z PSCENC = 298.33779976
920
+ Ewald energy TEWEN = -5062.13519971
921
+ -1/2 Hartree DENC = -3407.32633453
922
+ -V(xc)+E(xc) XCENC = 463.32456800
923
+ PAW double counting = 6436.97015615 -7519.07006561
924
+ entropy T*S EENTRO = 0.00000000
925
+ eigenvalues EBANDS = -1574.15421508
926
+ atomic energy EATOM = 10273.27345462
927
+ ---------------------------------------------------
928
+ free energy TOTEN = -90.77983640 eV
929
+
930
+ energy without entropy = -90.77983640 energy(sigma->0) = -90.77983640
931
+
932
+
933
+ --------------------------------------------------------------------------------------------------------
934
+
935
+
936
+
937
+
938
+ ----------------------------------------- Iteration 1( 7) ---------------------------------------
939
+
940
+
941
+ POTLOK: VPU time 2.04: CPU time 2.04
942
+ SETDIJ: VPU time 1.71: CPU time 1.71
943
+ EDDAV : VPU time 181.12: CPU time 181.37
944
+ DOS : VPU time 0.00: CPU time 0.00
945
+ CHARGE: VPU time 12.71: CPU time 12.74
946
+ MIXING: VPU time 0.10: CPU time 0.10
947
+ ------------------------------------------
948
+ LOOP: VPU time 197.73: CPU time 198.03
949
+
950
+ eigenvalue-minimisations : 4376
951
+ total energy-change (2. order) : 0.2955368E+00 (-0.7099330E+00)
952
+ number of electron 100.0000003 magnetization
953
+ augmentation part 37.1889593 magnetization
954
+
955
+ Broyden mixing:
956
+ rms(total) = 0.47606E+00 rms(broyden)= 0.47602E+00
957
+ rms(prec ) = 0.72947E+00
958
+ weight for this iteration 100.00
959
+
960
+ eigenvalues of (default mixing * dielectric matrix)
961
+ average eigenvalue GAMMA= 1.4453
962
+ 1.1002 1.7904
963
+
964
+ Free energy of the ion-electron system (eV)
965
+ ---------------------------------------------------
966
+ alpha Z PSCENC = 298.33779976
967
+ Ewald energy TEWEN = -5062.13519971
968
+ -1/2 Hartree DENC = -3403.11082127
969
+ -V(xc)+E(xc) XCENC = 463.08960663
970
+ PAW double counting = 6573.86257222 -7658.44339739
971
+ entropy T*S EENTRO = 0.00000000
972
+ eigenvalues EBANDS = -1575.35831446
973
+ atomic energy EATOM = 10273.27345462
974
+ ---------------------------------------------------
975
+ free energy TOTEN = -90.48429959 eV
976
+
977
+ energy without entropy = -90.48429959 energy(sigma->0) = -90.48429959
978
+
979
+
980
+ --------------------------------------------------------------------------------------------------------
981
+
982
+
983
+
984
+
985
+ ----------------------------------------- Iteration 1( 8) ---------------------------------------
986
+
987
+
988
+ POTLOK: VPU time 2.04: CPU time 2.04
989
+ SETDIJ: VPU time 1.72: CPU time 1.72
990
+ EDDAV : VPU time 188.73: CPU time 189.05
991
+ DOS : VPU time 0.00: CPU time 0.00
992
+ CHARGE: VPU time 12.81: CPU time 12.84
993
+ MIXING: VPU time 0.10: CPU time 0.10
994
+ ------------------------------------------
995
+ LOOP: VPU time 205.44: CPU time 205.81
996
+
997
+ eigenvalue-minimisations : 4612
998
+ total energy-change (2. order) : 0.3219011E+00 (-0.1875285E+00)
999
+ number of electron 100.0000003 magnetization
1000
+ augmentation part 37.3125013 magnetization
1001
+
1002
+ Broyden mixing:
1003
+ rms(total) = 0.15738E+00 rms(broyden)= 0.15733E+00
1004
+ rms(prec ) = 0.30367E+00
1005
+ weight for this iteration 100.00
1006
+
1007
+ eigenvalues of (default mixing * dielectric matrix)
1008
+ average eigenvalue GAMMA= 1.3745
1009
+ 2.2086 0.9574 0.9574
1010
+
1011
+ Free energy of the ion-electron system (eV)
1012
+ ---------------------------------------------------
1013
+ alpha Z PSCENC = 298.33779976
1014
+ Ewald energy TEWEN = -5062.13519971
1015
+ -1/2 Hartree DENC = -3402.85704171
1016
+ -V(xc)+E(xc) XCENC = 462.78411131
1017
+ PAW double counting = 6748.47177754 -7839.19494063
1018
+ entropy T*S EENTRO = 0.00000000
1019
+ eigenvalues EBANDS = -1568.84235970
1020
+ atomic energy EATOM = 10273.27345462
1021
+ ---------------------------------------------------
1022
+ free energy TOTEN = -90.16239852 eV
1023
+
1024
+ energy without entropy = -90.16239852 energy(sigma->0) = -90.16239852
1025
+
1026
+
1027
+ --------------------------------------------------------------------------------------------------------
1028
+
1029
+
1030
+
1031
+
1032
+ ----------------------------------------- Iteration 1( 9) ---------------------------------------
1033
+
1034
+
1035
+ POTLOK: VPU time 2.04: CPU time 2.04
1036
+ SETDIJ: VPU time 1.72: CPU time 1.71
1037
+ EDDAV : VPU time 219.38: CPU time 219.73
1038
+ DOS : VPU time 0.00: CPU time 0.00
1039
+ CHARGE: VPU time 12.82: CPU time 12.83
1040
+ MIXING: VPU time 0.10: CPU time 0.10
1041
+ ------------------------------------------
1042
+ LOOP: VPU time 236.10: CPU time 236.49
1043
+
1044
+ eigenvalue-minimisations : 5576
1045
+ total energy-change (2. order) : 0.4618299E-01 (-0.4437041E-01)
1046
+ number of electron 100.0000003 magnetization
1047
+ augmentation part 37.1792362 magnetization
1048
+
1049
+ Broyden mixing:
1050
+ rms(total) = 0.61646E-01 rms(broyden)= 0.61596E-01
1051
+ rms(prec ) = 0.10432E+00
1052
+ weight for this iteration 100.00
1053
+
1054
+ eigenvalues of (default mixing * dielectric matrix)
1055
+ average eigenvalue GAMMA= 1.3427
1056
+ 2.2763 1.3370 0.8788 0.8788
1057
+
1058
+ Free energy of the ion-electron system (eV)
1059
+ ---------------------------------------------------
1060
+ alpha Z PSCENC = 298.33779976
1061
+ Ewald energy TEWEN = -5062.13519971
1062
+ -1/2 Hartree DENC = -3411.27090041
1063
+ -V(xc)+E(xc) XCENC = 463.27150972
1064
+ PAW double counting = 6802.27185850 -7893.14448337
1065
+ entropy T*S EENTRO = 0.00000000
1066
+ eigenvalues EBANDS = -1560.72025466
1067
+ atomic energy EATOM = 10273.27345462
1068
+ ---------------------------------------------------
1069
+ free energy TOTEN = -90.11621554 eV
1070
+
1071
+ energy without entropy = -90.11621554 energy(sigma->0) = -90.11621554
1072
+
1073
+
1074
+ --------------------------------------------------------------------------------------------------------
1075
+
1076
+
1077
+
1078
+
1079
+ ----------------------------------------- Iteration 1( 10) ---------------------------------------
1080
+
1081
+
1082
+ POTLOK: VPU time 2.04: CPU time 2.04
1083
+ SETDIJ: VPU time 1.71: CPU time 1.71
1084
+ EDDAV : VPU time 172.37: CPU time 172.63
1085
+ DOS : VPU time 0.00: CPU time 0.00
1086
+ CHARGE: VPU time 12.70: CPU time 12.73
1087
+ MIXING: VPU time 0.10: CPU time 0.10
1088
+ ------------------------------------------
1089
+ LOOP: VPU time 188.97: CPU time 189.28
1090
+
1091
+ eigenvalue-minimisations : 4116
1092
+ total energy-change (2. order) :-0.1009601E-01 (-0.6925728E-02)
1093
+ number of electron 100.0000003 magnetization
1094
+ augmentation part 37.1781483 magnetization
1095
+
1096
+ Broyden mixing:
1097
+ rms(total) = 0.38071E-01 rms(broyden)= 0.38065E-01
1098
+ rms(prec ) = 0.66543E-01
1099
+ weight for this iteration 100.00
1100
+
1101
+ eigenvalues of (default mixing * dielectric matrix)
1102
+ average eigenvalue GAMMA= 1.3375
1103
+ 2.3700 1.5187 0.9702 0.9702 0.8584
1104
+
1105
+ Free energy of the ion-electron system (eV)
1106
+ ---------------------------------------------------
1107
+ alpha Z PSCENC = 298.33779976
1108
+ Ewald energy TEWEN = -5062.13519971
1109
+ -1/2 Hartree DENC = -3413.20317603
1110
+ -V(xc)+E(xc) XCENC = 463.29391411
1111
+ PAW double counting = 6807.16885713 -7897.83094640
1112
+ entropy T*S EENTRO = 0.00000000
1113
+ eigenvalues EBANDS = -1559.03101503
1114
+ atomic energy EATOM = 10273.27345462
1115
+ ---------------------------------------------------
1116
+ free energy TOTEN = -90.12631155 eV
1117
+
1118
+ energy without entropy = -90.12631155 energy(sigma->0) = -90.12631155
1119
+
1120
+
1121
+ --------------------------------------------------------------------------------------------------------
1122
+
1123
+
1124
+
1125
+
1126
+ ----------------------------------------- Iteration 1( 11) ---------------------------------------
1127
+
1128
+
1129
+ POTLOK: VPU time 2.04: CPU time 2.04
1130
+ SETDIJ: VPU time 1.71: CPU time 1.72
1131
+ EDDAV : VPU time 211.69: CPU time 212.12
1132
+ DOS : VPU time 0.00: CPU time 0.00
1133
+ CHARGE: VPU time 12.82: CPU time 12.82
1134
+ MIXING: VPU time 0.10: CPU time 0.11
1135
+ ------------------------------------------
1136
+ LOOP: VPU time 228.41: CPU time 228.87
1137
+
1138
+ eigenvalue-minimisations : 5328
1139
+ total energy-change (2. order) :-0.3002554E-02 (-0.1551293E-02)
1140
+ number of electron 100.0000003 magnetization
1141
+ augmentation part 37.1999817 magnetization
1142
+
1143
+ Broyden mixing:
1144
+ rms(total) = 0.18102E-01 rms(broyden)= 0.18096E-01
1145
+ rms(prec ) = 0.31252E-01
1146
+ weight for this iteration 100.00
1147
+
1148
+ eigenvalues of (default mixing * dielectric matrix)
1149
+ average eigenvalue GAMMA= 1.4090
1150
+ 2.6392 2.1680 1.0218 0.8419 0.8916 0.8916
1151
+
1152
+ Free energy of the ion-electron system (eV)
1153
+ ---------------------------------------------------
1154
+ alpha Z PSCENC = 298.33779976
1155
+ Ewald energy TEWEN = -5062.13519971
1156
+ -1/2 Hartree DENC = -3414.41254328
1157
+ -V(xc)+E(xc) XCENC = 463.28750414
1158
+ PAW double counting = 6810.41353844 -7901.30715478
1159
+ entropy T*S EENTRO = 0.00000000
1160
+ eigenvalues EBANDS = -1557.58671329
1161
+ atomic energy EATOM = 10273.27345462
1162
+ ---------------------------------------------------
1163
+ free energy TOTEN = -90.12931411 eV
1164
+
1165
+ energy without entropy = -90.12931411 energy(sigma->0) = -90.12931411
1166
+
1167
+
1168
+ --------------------------------------------------------------------------------------------------------
1169
+
1170
+
1171
+
1172
+
1173
+ ----------------------------------------- Iteration 1( 12) ---------------------------------------
1174
+
1175
+
1176
+ POTLOK: VPU time 2.03: CPU time 2.04
1177
+ SETDIJ: VPU time 1.72: CPU time 1.72
1178
+ EDDAV : VPU time 181.89: CPU time 182.29
1179
+ DOS : VPU time 0.00: CPU time 0.00
1180
+ CHARGE: VPU time 12.80: CPU time 12.83
1181
+ MIXING: VPU time 0.11: CPU time 0.11
1182
+ ------------------------------------------
1183
+ LOOP: VPU time 198.60: CPU time 199.04
1184
+
1185
+ eigenvalue-minimisations : 4408
1186
+ total energy-change (2. order) :-0.1951591E-02 (-0.4540898E-03)
1187
+ number of electron 100.0000003 magnetization
1188
+ augmentation part 37.1957405 magnetization
1189
+
1190
+ Broyden mixing:
1191
+ rms(total) = 0.61644E-02 rms(broyden)= 0.61627E-02
1192
+ rms(prec ) = 0.99763E-02
1193
+ weight for this iteration 100.00
1194
+
1195
+ eigenvalues of (default mixing * dielectric matrix)
1196
+ average eigenvalue GAMMA= 1.4195
1197
+ 2.8671 2.2811 1.0835 1.0835 0.8143 0.9036 0.9036
1198
+
1199
+ Free energy of the ion-electron system (eV)
1200
+ ---------------------------------------------------
1201
+ alpha Z PSCENC = 298.33779976
1202
+ Ewald energy TEWEN = -5062.13519971
1203
+ -1/2 Hartree DENC = -3416.05947888
1204
+ -V(xc)+E(xc) XCENC = 463.34552911
1205
+ PAW double counting = 6809.76156238 -7900.50092772
1206
+ entropy T*S EENTRO = 0.00000000
1207
+ eigenvalues EBANDS = -1556.15400526
1208
+ atomic energy EATOM = 10273.27345462
1209
+ ---------------------------------------------------
1210
+ free energy TOTEN = -90.13126570 eV
1211
+
1212
+ energy without entropy = -90.13126570 energy(sigma->0) = -90.13126570
1213
+
1214
+
1215
+ --------------------------------------------------------------------------------------------------------
1216
+
1217
+
1218
+
1219
+
1220
+ ----------------------------------------- Iteration 1( 13) ---------------------------------------
1221
+
1222
+
1223
+ POTLOK: VPU time 2.04: CPU time 2.04
1224
+ SETDIJ: VPU time 1.72: CPU time 1.72
1225
+ EDDAV : VPU time 193.56: CPU time 193.85
1226
+ DOS : VPU time 0.00: CPU time 0.00
1227
+ CHARGE: VPU time 12.84: CPU time 12.85
1228
+ MIXING: VPU time 0.11: CPU time 0.11
1229
+ ------------------------------------------
1230
+ LOOP: VPU time 210.31: CPU time 210.63
1231
+
1232
+ eigenvalue-minimisations : 4776
1233
+ total energy-change (2. order) :-0.4198028E-03 (-0.6528059E-04)
1234
+ number of electron 100.0000003 magnetization
1235
+ augmentation part 37.1939545 magnetization
1236
+
1237
+ Broyden mixing:
1238
+ rms(total) = 0.31372E-02 rms(broyden)= 0.31366E-02
1239
+ rms(prec ) = 0.51809E-02
1240
+ weight for this iteration 100.00
1241
+
1242
+ eigenvalues of (default mixing * dielectric matrix)
1243
+ average eigenvalue GAMMA= 1.4950
1244
+ 3.1506 2.2852 1.9330 0.9102 0.9102 0.9776 0.9776 0.8152
1245
+
1246
+ Free energy of the ion-electron system (eV)
1247
+ ---------------------------------------------------
1248
+ alpha Z PSCENC = 298.33779976
1249
+ Ewald energy TEWEN = -5062.13519971
1250
+ -1/2 Hartree DENC = -3416.38093087
1251
+ -V(xc)+E(xc) XCENC = 463.35778163
1252
+ PAW double counting = 6807.87081190 -7898.51744532
1253
+ entropy T*S EENTRO = 0.00000000
1254
+ eigenvalues EBANDS = -1555.93795751
1255
+ atomic energy EATOM = 10273.27345462
1256
+ ---------------------------------------------------
1257
+ free energy TOTEN = -90.13168550 eV
1258
+
1259
+ energy without entropy = -90.13168550 energy(sigma->0) = -90.13168550
1260
+
1261
+
1262
+ --------------------------------------------------------------------------------------------------------
1263
+
1264
+
1265
+
1266
+
1267
+ ----------------------------------------- Iteration 1( 14) ---------------------------------------
1268
+
1269
+
1270
+ POTLOK: VPU time 2.04: CPU time 2.04
1271
+ SETDIJ: VPU time 1.71: CPU time 1.72
1272
+ EDDAV : VPU time 164.75: CPU time 165.07
1273
+ DOS : VPU time 0.00: CPU time 0.00
1274
+ CHARGE: VPU time 12.80: CPU time 12.83
1275
+ MIXING: VPU time 0.12: CPU time 0.11
1276
+ ------------------------------------------
1277
+ LOOP: VPU time 181.47: CPU time 181.84
1278
+
1279
+ eigenvalue-minimisations : 3872
1280
+ total energy-change (2. order) :-0.1212081E-03 (-0.1928803E-04)
1281
+ number of electron 100.0000003 magnetization
1282
+ augmentation part 37.1951042 magnetization
1283
+
1284
+ Broyden mixing:
1285
+ rms(total) = 0.13878E-02 rms(broyden)= 0.13871E-02
1286
+ rms(prec ) = 0.22369E-02
1287
+ weight for this iteration 100.00
1288
+
1289
+ eigenvalues of (default mixing * dielectric matrix)
1290
+ average eigenvalue GAMMA= 1.4719
1291
+ 3.2371 2.4618 1.8693 1.1866 0.8822 0.8822 0.8135 0.9573 0.9573
1292
+
1293
+ Free energy of the ion-electron system (eV)
1294
+ ---------------------------------------------------
1295
+ alpha Z PSCENC = 298.33779976
1296
+ Ewald energy TEWEN = -5062.13519971
1297
+ -1/2 Hartree DENC = -3416.46330338
1298
+ -V(xc)+E(xc) XCENC = 463.35952049
1299
+ PAW double counting = 6806.60934524 -7897.23791392
1300
+ entropy T*S EENTRO = 0.00000000
1301
+ eigenvalues EBANDS = -1555.87550981
1302
+ atomic energy EATOM = 10273.27345462
1303
+ ---------------------------------------------------
1304
+ free energy TOTEN = -90.13180671 eV
1305
+
1306
+ energy without entropy = -90.13180671 energy(sigma->0) = -90.13180671
1307
+
1308
+
1309
+ --------------------------------------------------------------------------------------------------------
1310
+
1311
+
1312
+
1313
+
1314
+ ----------------------------------------- Iteration 1( 15) ---------------------------------------
1315
+
1316
+
1317
+ POTLOK: VPU time 2.04: CPU time 2.04
1318
+ SETDIJ: VPU time 1.72: CPU time 1.72
1319
+ EDDAV : VPU time 160.93: CPU time 161.21
1320
+ DOS : VPU time 0.00: CPU time 0.00
1321
+ ------------------------------------------
1322
+ LOOP: VPU time 164.74: CPU time 165.04
1323
+
1324
+ eigenvalue-minimisations : 3736
1325
+ total energy-change (2. order) :-0.9258879E-05 (-0.3010489E-05)
1326
+ number of electron 100.0000003 magnetization
1327
+ augmentation part 37.1951042 magnetization
1328
+
1329
+ Free energy of the ion-electron system (eV)
1330
+ ---------------------------------------------------
1331
+ alpha Z PSCENC = 298.33779976
1332
+ Ewald energy TEWEN = -5062.13519971
1333
+ -1/2 Hartree DENC = -3416.51233765
1334
+ -V(xc)+E(xc) XCENC = 463.36168544
1335
+ PAW double counting = 6806.33730595 -7896.96117730
1336
+ entropy T*S EENTRO = 0.00000000
1337
+ eigenvalues EBANDS = -1555.83334706
1338
+ atomic energy EATOM = 10273.27345462
1339
+ ---------------------------------------------------
1340
+ free energy TOTEN = -90.13181597 eV
1341
+
1342
+ energy without entropy = -90.13181597 energy(sigma->0) = -90.13181597
1343
+
1344
+
1345
+ --------------------------------------------------------------------------------------------------------
1346
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1347
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1348
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1349
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1350
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1351
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1352
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1353
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1357
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1358
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1359
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1360
+ E-fermi : 0.6182 XC(G=0): -8.8158 alpha+bet : -9.3972
1361
+ add alpha+bet to get absolut eigen values
1362
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1363
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1364
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3429
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3430
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3432
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3435
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3489
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3490
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3491
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3510
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3513
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3514
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3515
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3516
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3517
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3518
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3519
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3520
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3521
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3522
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3523
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3524
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3525
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3526
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3527
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3528
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3530
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3531
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3532
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