vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.02 17:06:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1405 (LKD) GPU test-2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1405 (LKD) GPU test-2
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.010 0.050 0.950- 241 1.49 70 1.66 80 1.67 176 1.85
2 0.230 0.077 0.475- 105 1.62 74 1.63 91 1.64 71 1.66
3 0.065 0.244 0.116- 419 1.49 81 1.66 172 1.87 209 1.89
4 0.259 0.325 0.300- 217 1.51 73 1.65 72 1.65 173 1.85
5 0.051 0.086 0.515- 75 1.63 74 1.65 77 1.67 174 1.86
6 0.175 0.076 0.896- 95 1.62 76 1.63 80 1.63 110 1.65
7 0.008 0.189 0.663- 242 1.49 79 1.62 142 1.64 77 1.65
8 0.174 0.203 0.757- 76 1.64 78 1.64 79 1.65 175 1.85
9 0.058 0.372 0.982- 243 1.49 87 1.64 81 1.66 178 1.86
10 0.270 0.438 0.450- 399 1.48 83 1.63 115 1.64 72 1.65
11 0.084 0.650 0.142- 244 1.48 82 1.61 88 1.64 148 1.65
12 0.262 0.597 0.156- 82 1.67 180 1.86 179 1.87 177 1.87
13 0.101 0.389 0.481- 83 1.66 84 1.69 181 1.84 183 1.85
14 0.212 0.333 0.883- 87 1.64 121 1.64 78 1.65 182 1.86
15 0.020 0.720 0.635- 245 1.49 385 1.50 155 1.67 188 1.86
16 0.254 0.644 0.769- 246 1.50 85 1.65 86 1.65 184 1.85
17 0.100 0.771 0.999- 98 1.63 90 1.63 88 1.63 99 1.64
18 0.236 0.857 0.275- 408 1.48 247 1.48 413 1.50 89 1.66
19 0.071 0.942 0.085- 90 1.62 70 1.63 93 1.64 162 1.64
20 0.207 0.013 0.181- 409 1.46 89 1.63 93 1.64 92 1.68
21 0.134 0.758 0.487- 189 1.87 186 1.89 187 1.89 188 1.90
22 0.256 0.770 0.905- 94 1.64 85 1.64 98 1.66 205 1.84
23 0.040 0.965 0.648- 249 1.48 218 1.49 75 1.68 215 1.85
24 0.171 0.914 0.810- 421 1.48 94 1.63 97 1.63 95 1.66
25 0.345 0.064 0.961- 101 1.63 110 1.66 100 1.67 194 1.85
26 0.644 0.010 0.372- 137 1.67 104 1.68 204 1.84 190 1.86
27 0.479 0.187 0.019- 250 1.49 336 1.49 111 1.64 101 1.64
28 0.642 0.286 0.176- 219 1.49 102 1.65 103 1.65 191 1.85
29 0.388 0.016 0.547- 220 1.51 106 1.64 105 1.65 193 1.85
30 0.565 0.078 0.800- 337 1.49 130 1.66 145 1.67 192 1.84
31 0.489 0.162 0.490- 251 1.47 109 1.64 116 1.65 193 1.87
32 0.595 0.302 0.564- 387 1.46 109 1.62 107 1.64 108 1.64
33 0.469 0.300 0.878- 221 1.47 112 1.63 120 1.64 111 1.65
34 0.712 0.290 0.352- 401 1.48 405 1.49 150 1.63 102 1.65
35 0.449 0.455 0.973- 222 1.49 252 1.50 112 1.67 202 1.86
36 0.545 0.585 0.153- 253 1.49 114 1.65 113 1.65 195 1.86
37 0.435 0.487 0.461- 223 1.50 117 1.66 115 1.67 197 1.84
38 0.548 0.363 0.732- 254 1.50 107 1.64 120 1.65 199 1.85
39 0.536 0.655 0.831- 255 1.48 397 1.49 119 1.65 118 1.66
40 0.618 0.869 0.998- 378 1.48 256 1.49 133 1.65 122 1.67
41 0.643 0.762 0.492- 403 1.49 125 1.62 165 1.70 196 1.87
42 0.442 0.887 0.202- 224 1.49 258 1.50 124 1.70 203 1.85
43 0.420 0.734 0.498- 225 1.47 129 1.63 126 1.65 127 1.65
44 0.680 0.708 0.929- 128 1.62 118 1.63 133 1.63 171 1.67
45 0.412 0.855 0.648- 129 1.61 106 1.62 132 1.63 96 1.65
46 0.567 0.904 0.737- 226 1.48 131 1.63 130 1.63 132 1.65
47 0.926 0.050 0.366- 161 1.70 210 1.85 207 1.86 174 1.89
48 0.811 0.298 0.103- 103 1.64 135 1.65 136 1.65 211 1.85
49 0.941 0.318 0.245- 381 1.51 136 1.65 209 1.87 208 1.87
50 0.700 0.057 0.546- 259 1.48 138 1.64 137 1.64 140 1.65
51 0.836 0.067 0.897- 144 1.62 169 1.64 139 1.69 176 1.86
52 0.769 0.226 0.572- 108 1.62 140 1.63 143 1.64 151 1.65
53 0.870 0.297 0.710- 227 1.48 143 1.63 141 1.64 142 1.66
54 0.788 0.390 0.934- 157 1.68 214 1.86 212 1.87 211 1.89
55 0.005 0.470 0.342- 149 1.64 146 1.64 84 1.65 208 1.86
56 0.724 0.543 0.185- 338 1.49 113 1.64 158 1.67 213 1.85
57 0.984 0.643 0.292- 383 1.48 147 1.63 148 1.64 146 1.64
58 0.880 0.524 0.466- 339 1.48 228 1.48 153 1.63 149 1.65
59 0.896 0.458 0.786- 157 1.63 152 1.65 141 1.67 185 1.85
60 0.728 0.486 0.560- 415 1.48 153 1.65 166 1.68 200 1.85
61 0.902 0.643 0.750- 155 1.63 152 1.63 156 1.65 154 1.65
62 0.786 0.674 0.078- 160 1.64 158 1.67 171 1.67 216 1.85
63 0.975 0.800 0.388- 159 1.64 164 1.65 147 1.65 187 1.83
64 0.804 0.831 0.168- 163 1.63 123 1.64 134 1.64 160 1.65
65 0.960 0.914 0.236- 159 1.62 163 1.63 161 1.63 162 1.64
66 0.821 0.741 0.456- 417 1.48 411 1.49 164 1.64 165 1.66
67 0.952 0.748 0.896- 260 1.47 167 1.64 99 1.64 154 1.65
68 0.730 0.918 0.659- 170 1.62 131 1.63 138 1.64 168 1.66
69 0.829 0.875 0.897- 261 1.47 423 1.49 169 1.64 167 1.67
70 0.009 0.997 0.034- 19 1.63 1 1.66
71 0.273 0.161 0.445- 229 0.98 2 1.66
72 0.286 0.366 0.385- 10 1.65 4 1.65
73 0.183 0.375 0.261- 420 0.99 4 1.65
74 0.149 0.101 0.523- 2 1.63 5 1.65
75 0.031 0.999 0.555- 5 1.63 23 1.68
76 0.175 0.120 0.808- 6 1.63 8 1.64
77 0.006 0.156 0.570- 7 1.65 5 1.67
78 0.160 0.277 0.821- 8 1.64 14 1.65
79 0.098 0.205 0.695- 7 1.62 8 1.65
80 0.095 0.102 0.946- 6 1.63 1 1.67
81 0.055 0.333 0.072- 9 1.66 3 1.66
82 0.178 0.651 0.164- 11 1.61 12 1.67
83 0.194 0.415 0.506- 10 1.63 13 1.66
84 0.082 0.429 0.390- 55 1.65 13 1.69
85 0.276 0.688 0.855- 22 1.64 16 1.65
86 0.327 0.582 0.743- 391 0.97 16 1.65
87 0.149 0.375 0.945- 14 1.64 9 1.64
88 0.065 0.707 0.064- 17 1.63 11 1.64
89 0.253 0.933 0.213- 20 1.63 18 1.66
90 0.093 0.861 0.037- 19 1.62 17 1.63
91 0.214 0.015 0.401- 410 0.99 2 1.64
92 0.148 0.049 0.253- 248 0.98 20 1.68
93 0.153 0.993 0.101- 20 1.64 19 1.64
94 0.210 0.830 0.842- 24 1.63 22 1.64
95 0.177 0.980 0.884- 6 1.62 24 1.66
96 0.335 0.838 0.707- 422 0.98 45 1.65
97 0.221 0.947 0.733- 230 0.99 24 1.63
98 0.192 0.750 0.978- 17 1.63 22 1.66
99 0.047 0.766 0.917- 17 1.64 67 1.64
100 0.344 0.009 0.044- 201 1.42 25 1.67
101 0.405 0.139 0.976- 25 1.63 27 1.64
102 0.680 0.262 0.264- 34 1.65 28 1.65
103 0.717 0.322 0.121- 48 1.64 28 1.65
104 0.564 0.958 0.405- 231 0.98 26 1.68
105 0.292 0.034 0.537- 2 1.62 29 1.65
106 0.401 0.946 0.614- 45 1.62 29 1.64
107 0.580 0.304 0.661- 32 1.64 38 1.64
108 0.684 0.265 0.547- 52 1.62 32 1.64
109 0.527 0.247 0.522- 32 1.62 31 1.64
110 0.254 0.104 0.948- 6 1.65 25 1.66
111 0.507 0.259 0.959- 27 1.64 33 1.65
112 0.437 0.390 0.899- 33 1.63 35 1.67
113 0.630 0.535 0.157- 56 1.64 36 1.65
114 0.559 0.673 0.110- 232 0.99 36 1.65
115 0.351 0.452 0.503- 10 1.64 37 1.67
116 0.429 0.179 0.413- 233 0.99 31 1.65
117 0.501 0.508 0.532- 198 1.46 37 1.66
118 0.616 0.647 0.890- 44 1.63 39 1.66
119 0.560 0.691 0.742- 393 0.98 39 1.65
120 0.542 0.306 0.813- 33 1.64 38 1.65
121 0.278 0.280 0.934- 234 0.98 14 1.64
122 0.536 0.920 0.974- 257 1.00 40 1.67
123 0.777 0.783 0.249- 235 0.98 64 1.64
124 0.440 0.931 0.110- 201 1.42 42 1.70
125 0.589 0.841 0.508- 236 1.00 41 1.62
126 0.418 0.787 0.415- 414 0.98 43 1.65
127 0.341 0.674 0.507- 394 0.98 43 1.65
128 0.765 0.709 0.883- 237 1.00 44 1.62
129 0.416 0.788 0.579- 45 1.61 43 1.63
130 0.542 0.999 0.745- 46 1.63 30 1.66
131 0.637 0.890 0.671- 46 1.63 68 1.63
132 0.492 0.850 0.705- 45 1.63 46 1.65
133 0.636 0.796 0.934- 44 1.63 40 1.65
134 0.733 0.893 0.140- 353 0.97 64 1.64
135 0.817 0.203 0.078- 206 1.43 48 1.65
136 0.863 0.311 0.186- 49 1.65 48 1.65
137 0.689 0.055 0.449- 50 1.64 26 1.67
138 0.738 0.973 0.578- 50 1.64 68 1.64
139 0.836 0.088 0.798- 238 0.98 51 1.69
140 0.762 0.129 0.572- 52 1.63 50 1.65
141 0.862 0.395 0.715- 53 1.64 59 1.67
142 0.955 0.272 0.664- 7 1.64 53 1.66
143 0.795 0.258 0.662- 53 1.63 52 1.64
144 0.751 0.095 0.935- 380 1.00 51 1.62
145 0.601 0.049 0.889- 390 0.99 30 1.67
146 0.031 0.563 0.325- 57 1.64 55 1.64
147 0.981 0.703 0.369- 57 1.63 63 1.65
148 0.032 0.684 0.218- 57 1.64 11 1.65
149 0.927 0.465 0.402- 55 1.64 58 1.65
150 0.655 0.364 0.382- 239 1.00 34 1.63
151 0.836 0.255 0.506- 240 0.97 52 1.65
152 0.872 0.551 0.762- 61 1.63 59 1.65
153 0.816 0.471 0.517- 58 1.63 60 1.65
154 0.949 0.675 0.830- 67 1.65 61 1.65
155 0.963 0.647 0.674- 61 1.63 15 1.67
156 0.820 0.697 0.736- 416 0.99 61 1.65
157 0.852 0.435 0.870- 59 1.63 54 1.68
158 0.755 0.636 0.165- 62 1.67 56 1.67
159 0.978 0.845 0.301- 65 1.62 63 1.64
160 0.822 0.763 0.099- 62 1.64 64 1.65
161 0.950 1.000 0.281- 65 1.63 47 1.70
162 0.035 0.922 0.174- 65 1.64 19 1.64
163 0.882 0.888 0.183- 65 1.63 64 1.63
164 0.886 0.810 0.430- 66 1.64 63 1.65
165 0.742 0.783 0.499- 66 1.66 41 1.70
166 0.664 0.493 0.483- 412 0.99 60 1.68
167 0.910 0.830 0.860- 67 1.64 69 1.67
168 0.785 0.836 0.648- 418 1.00 68 1.66
169 0.850 0.970 0.907- 69 1.64 51 1.64
170 0.752 0.967 0.740- 424 0.99 68 1.62
171 0.704 0.681 0.022- 44 1.67 62 1.67
172 0.174 0.217 0.116- 262 1.10 287 1.10 312 1.10 3 1.87
173 0.343 0.316 0.229- 288 1.10 313 1.10 263 1.10 4 1.85
174 0.024 0.088 0.407- 359 1.10 340 1.10 5 1.86 47 1.89
175 0.267 0.212 0.698- 289 1.10 314 1.10 264 1.10 8 1.85
176 0.922 0.118 0.945- 341 1.10 360 1.10 1 1.85 51 1.86
177 0.241 0.502 0.101- 361 1.10 342 1.10 400 1.10 12 1.87
178 0.020 0.477 0.990- 290 1.10 315 1.10 265 1.10 9 1.86
179 0.292 0.573 0.261- 362 1.10 343 1.10 407 1.10 12 1.87
180 0.335 0.665 0.106- 266 1.10 291 1.10 316 1.10 12 1.86
181 0.097 0.280 0.463- 267 1.10 317 1.10 292 1.10 13 1.84
182 0.263 0.411 0.823- 293 1.10 268 1.10 318 1.10 14 1.86
183 0.037 0.424 0.564- 294 1.10 269 1.10 319 1.10 13 1.85
184 0.154 0.597 0.776- 386 1.10 363 1.10 344 1.10 16 1.85
185 0.006 0.449 0.788- 320 1.10 295 1.10 270 1.10 59 1.85
186 0.182 0.704 0.400- 296 1.10 321 1.10 271 1.10 21 1.89
187 0.057 0.833 0.452- 345 1.10 364 1.10 63 1.83 21 1.89
188 0.083 0.680 0.553- 365 1.10 346 1.11 15 1.86 21 1.90
189 0.213 0.815 0.544- 297 1.10 322 1.10 272 1.10 21 1.87
190 0.609 0.081 0.294- 298 1.10 273 1.10 323 1.11 26 1.86
191 0.560 0.359 0.184- 324 1.10 274 1.10 299 1.10 28 1.85
192 0.642 0.142 0.754- 388 1.09 366 1.10 347 1.10 30 1.84
193 0.440 0.109 0.575- 367 1.10 348 1.10 29 1.85 31 1.87
194 0.373 0.006 0.871- 300 1.09 325 1.10 275 1.10 25 1.85
195 0.503 0.600 0.255- 406 1.10 349 1.10 368 1.10 36 1.86
196 0.626 0.715 0.392- 326 1.10 276 1.10 301 1.10 41 1.87
197 0.476 0.415 0.389- 402 1.10 369 1.10 350 1.10 37 1.84
198 0.479 0.552 0.604- 395 1.10 392 1.10 396 1.10 117 1.46
199 0.617 0.448 0.753- 398 1.10 351 1.10 370 1.10 38 1.85
200 0.725 0.577 0.622- 277 1.10 302 1.10 327 1.10 60 1.85
201 0.407 0.009 0.100- 278 1.10 303 1.11 100 1.42 124 1.42
202 0.390 0.546 0.948- 328 1.10 279 1.10 304 1.10 35 1.86
203 0.540 0.843 0.224- 371 1.10 352 1.10 404 1.11 42 1.85
204 0.713 0.934 0.332- 305 1.10 329 1.10 280 1.10 26 1.84
205 0.349 0.812 0.946- 281 1.10 306 1.10 330 1.10 22 1.84
206 0.782 0.136 0.118- 372 1.10 379 1.10 389 1.11 135 1.43
207 0.856 0.130 0.334- 382 1.10 373 1.10 354 1.10 47 1.86
208 0.981 0.423 0.245- 374 1.10 355 1.11 55 1.86 49 1.87
209 0.024 0.246 0.221- 375 1.10 356 1.11 49 1.87 3 1.89
210 0.881 0.989 0.447- 307 1.09 282 1.09 331 1.10 47 1.85
211 0.852 0.358 0.021- 376 1.10 357 1.10 48 1.85 54 1.89
212 0.712 0.467 0.963- 332 1.10 308 1.10 283 1.10 54 1.87
213 0.739 0.523 0.293- 358 1.10 377 1.10 384 1.10 56 1.85
214 0.738 0.302 0.889- 309 1.10 284 1.10 333 1.10 54 1.86
215 0.939 0.950 0.689- 310 1.10 285 1.10 334 1.10 23 1.85
216 0.862 0.606 0.035- 335 1.10 286 1.10 311 1.10 62 1.85
217 0.229 0.242 0.320- 4 1.51
218 0.086 0.027 0.695- 23 1.49
219 0.615 0.210 0.138- 28 1.49
220 0.417 0.983 0.468- 29 1.51
221 0.404 0.252 0.843- 33 1.47
222 0.536 0.474 0.980- 35 1.49
223 0.412 0.563 0.420- 37 1.50
224 0.378 0.824 0.205- 42 1.49
225 0.495 0.688 0.495- 43 1.47
226 0.589 0.871 0.816- 46 1.48
227 0.873 0.262 0.792- 53 1.48
228 0.939 0.561 0.521- 58 1.48
229 0.246 0.195 0.406- 71 0.98
230 0.266 0.911 0.717- 97 0.99
231 0.514 0.985 0.415- 104 0.98
232 0.608 0.678 0.078- 114 0.99
233 0.371 0.176 0.424- 116 0.99
234 0.268 0.224 0.946- 121 0.98
235 0.767 0.726 0.238- 123 0.98
236 0.579 0.882 0.466- 125 1.00
237 0.772 0.706 0.823- 128 1.00
238 0.888 0.103 0.775- 139 0.98
239 0.666 0.407 0.422- 150 1.00
240 0.891 0.240 0.518- 151 0.97
241 0.011 0.993 0.881- 1 1.49
242 0.969 0.129 0.716- 7 1.49
243 0.010 0.319 0.928- 9 1.49
244 0.055 0.568 0.124- 11 1.48
245 0.964 0.783 0.605- 15 1.49
246 0.257 0.706 0.704- 16 1.50
247 0.154 0.864 0.309- 18 1.48
248 0.092 0.033 0.252- 92 0.98
249 0.086 0.890 0.644- 23 1.48
250 0.548 0.132 0.031- 27 1.49
251 0.555 0.114 0.457- 31 1.47
252 0.421 0.417 0.049- 35 1.50
253 0.490 0.535 0.104- 36 1.49
254 0.465 0.390 0.711- 38 1.50
255 0.509 0.571 0.819- 39 1.48
256 0.685 0.928 0.990- 40 1.49
257 0.495 0.917 0.017- 122 1.00
258 0.422 0.953 0.260- 42 1.50
259 0.621 0.071 0.584- 50 1.48
260 0.913 0.727 0.971- 67 1.47
261 0.761 0.865 0.842- 69 1.47
262 0.209 0.271 0.102- 172 1.10
263 0.325 0.284 0.174- 173 1.10
264 0.320 0.213 0.737- 175 1.10
265 0.003 0.489 0.052- 178 1.10
266 0.396 0.640 0.102- 180 1.10
267 0.035 0.261 0.457- 181 1.10
268 0.312 0.385 0.787- 182 1.10
269 0.041 0.489 0.572- 183 1.10
270 0.030 0.463 0.728- 185 1.10
271 0.144 0.702 0.346- 186 1.10
272 0.243 0.858 0.503- 189 1.10
273 0.561 0.121 0.315- 190 1.10
274 0.509 0.330 0.215- 191 1.10
275 0.373 0.044 0.817- 194 1.10
276 0.643 0.651 0.394- 196 1.10
277 0.664 0.597 0.636- 200 1.10
278 0.457 0.049 0.080- 201 1.10
279 0.415 0.600 0.977- 202 1.10
280 0.734 0.892 0.379- 204 1.10
281 0.382 0.768 0.981- 205 1.10
282 0.922 0.946 0.473- 210 1.09
283 0.673 0.443 0.010- 212 1.10
284 0.684 0.288 0.924- 214 1.10
285 0.902 0.003 0.677- 215 1.10
286 0.852 0.545 0.058- 216 1.10
287 0.187 0.171 0.071- 172 1.10
288 0.367 0.375 0.211- 173 1.10
289 0.268 0.266 0.660- 175 1.10
290 0.966 0.486 0.953- 178 1.10
291 0.314 0.678 0.045- 180 1.10
292 0.128 0.265 0.407- 181 1.10
293 0.287 0.458 0.861- 182 1.10
294 0.974 0.407 0.558- 183 1.10
295 0.026 0.388 0.803- 185 1.10
296 0.195 0.641 0.416- 186 1.10
297 0.258 0.773 0.567- 189 1.10
298 0.657 0.119 0.270- 190 1.10
299 0.539 0.380 0.125- 191 1.10
300 0.331 0.956 0.861- 194 1.09
301 0.661 0.745 0.345- 196 1.10
302 0.756 0.628 0.593- 200 1.10
303 0.384 0.031 0.158- 201 1.11
304 0.392 0.557 0.883- 202 1.10
305 0.684 0.898 0.285- 204 1.10
306 0.337 0.864 0.984- 205 1.10
307 0.825 0.958 0.431- 210 1.09
308 0.675 0.483 0.911- 212 1.10
309 0.775 0.248 0.888- 214 1.10
310 0.909 0.899 0.660- 215 1.10
311 0.860 0.604 0.969- 216 1.10
312 0.193 0.194 0.175- 172 1.10
313 0.391 0.281 0.258- 173 1.10
314 0.272 0.159 0.658- 175 1.10
315 0.066 0.520 0.972- 178 1.10
316 0.339 0.722 0.139- 180 1.10
317 0.125 0.246 0.512- 181 1.10
318 0.218 0.437 0.782- 182 1.10
319 0.060 0.395 0.618- 183 1.10
320 0.033 0.491 0.831- 185 1.10
321 0.240 0.731 0.384- 186 1.10
322 0.187 0.850 0.593- 189 1.10
323 0.585 0.045 0.244- 190 1.11
324 0.578 0.411 0.220- 191 1.10
325 0.433 0.980 0.878- 194 1.10
326 0.562 0.719 0.377- 196 1.10
327 0.755 0.566 0.679- 200 1.10
328 0.327 0.541 0.966- 202 1.10
329 0.766 0.962 0.305- 204 1.10
330 0.389 0.831 0.897- 205 1.10
331 0.866 0.032 0.494- 210 1.10
332 0.740 0.522 0.986- 212 1.10
333 0.717 0.313 0.827- 214 1.10
334 0.939 0.938 0.754- 215 1.10
335 0.922 0.625 0.053- 216 1.10
336 0.451 0.220 0.097- 27 1.49
337 0.488 0.122 0.811- 30 1.49
338 0.771 0.486 0.136- 56 1.49
339 0.838 0.585 0.418- 58 1.48
340 0.069 0.046 0.383- 174 1.10
341 0.939 0.171 0.911- 176 1.10
342 0.200 0.464 0.136- 177 1.10
343 0.342 0.529 0.263- 179 1.10
344 0.138 0.565 0.720- 184 1.10
345 0.033 0.862 0.506- 187 1.10
346 0.045 0.644 0.513- 188 1.11
347 0.618 0.170 0.700- 192 1.10
348 0.488 0.094 0.618- 193 1.10
349 0.482 0.543 0.280- 195 1.10
350 0.436 0.415 0.336- 197 1.10
351 0.612 0.496 0.708- 199 1.10
352 0.549 0.786 0.192- 203 1.10
353 0.749 0.935 0.103- 134 0.97
354 0.848 0.174 0.383- 207 1.10
355 0.933 0.462 0.220- 208 1.11
356 0.073 0.261 0.263- 209 1.11
357 0.901 0.322 0.996- 211 1.10
358 0.707 0.468 0.310- 213 1.10
359 0.040 0.147 0.382- 174 1.10
360 0.905 0.139 0.005- 176 1.10
361 0.296 0.467 0.091- 177 1.10
362 0.241 0.548 0.292- 179 1.10
363 0.153 0.554 0.826- 184 1.10
364 0.091 0.881 0.421- 187 1.10
365 0.130 0.640 0.577- 188 1.10
366 0.658 0.191 0.796- 192 1.10
367 0.398 0.149 0.606- 193 1.10
368 0.550 0.624 0.295- 195 1.10
369 0.477 0.354 0.413- 197 1.10
370 0.602 0.474 0.811- 199 1.10
371 0.590 0.883 0.208- 203 1.10
372 0.725 0.119 0.089- 206 1.10
373 0.877 0.162 0.281- 207 1.10
374 0.032 0.428 0.204- 208 1.10
375 0.005 0.184 0.234- 209 1.10
376 0.880 0.411 0.048- 211 1.10
377 0.803 0.514 0.304- 213 1.10
378 0.606 0.835 0.078- 40 1.48
379 0.824 0.085 0.113- 206 1.10
380 0.698 0.075 0.916- 144 1.00
381 0.912 0.299 0.328- 49 1.51
382 0.798 0.104 0.321- 207 1.10
383 0.902 0.621 0.266- 57 1.48
384 0.718 0.572 0.331- 213 1.10
385 0.069 0.755 0.701- 15 1.50
386 0.108 0.643 0.788- 184 1.10
387 0.587 0.382 0.530- 32 1.46
388 0.697 0.109 0.739- 192 1.09
389 0.772 0.148 0.182- 206 1.11
390 0.571 0.009 0.921- 145 0.99
391 0.320 0.526 0.759- 86 0.97
392 0.420 0.581 0.597- 198 1.10
393 0.536 0.743 0.726- 119 0.98
394 0.339 0.631 0.467- 127 0.98
395 0.525 0.598 0.615- 198 1.10
396 0.476 0.511 0.655- 198 1.10
397 0.475 0.706 0.870- 39 1.49
398 0.679 0.428 0.754- 199 1.10
399 0.251 0.514 0.407- 10 1.48
400 0.213 0.512 0.042- 177 1.10
401 0.704 0.218 0.403- 34 1.48
402 0.537 0.429 0.368- 197 1.10
403 0.626 0.707 0.560- 41 1.49
404 0.543 0.831 0.289- 203 1.11
405 0.797 0.317 0.347- 34 1.49
406 0.453 0.643 0.255- 195 1.10
407 0.311 0.627 0.294- 179 1.10
408 0.244 0.780 0.231- 18 1.48
409 0.267 0.075 0.166- 20 1.46
410 0.191 0.034 0.350- 91 0.99
411 0.859 0.689 0.518- 66 1.49
412 0.607 0.502 0.499- 166 0.99
413 0.295 0.861 0.342- 18 1.50
414 0.369 0.814 0.398- 126 0.98
415 0.712 0.413 0.607- 60 1.48
416 0.817 0.748 0.705- 156 0.99
417 0.794 0.696 0.385- 66 1.48
418 0.773 0.813 0.594- 168 1.00
419 0.016 0.185 0.071- 3 1.49
420 0.146 0.396 0.302- 73 0.99
421 0.086 0.901 0.792- 24 1.48
422 0.308 0.786 0.703- 96 0.98
423 0.813 0.844 0.978- 69 1.49
424 0.791 0.011 0.748- 170 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 16.6800000000
C/A-ratio = 1.0050000000
Lattice vectors:
A1 = ( 16.6800000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.6800000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.7634000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4663.9534
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
position of ions in fractional coordinates (direct lattice)
0.009834690 0.049507970 0.950115050
0.229948140 0.076848070 0.474983020
0.065407120 0.244171010 0.115983800
0.258721240 0.324935540 0.299859960
0.051104640 0.085981610 0.515026680
0.174945290 0.076364690 0.895725390
0.007663740 0.188800910 0.662819300
0.174002500 0.203410770 0.756912980
0.057550580 0.372496060 0.981700170
0.269776580 0.438373870 0.449650330
0.083854470 0.650101990 0.141677620
0.262123950 0.596958870 0.156297200
0.101442580 0.389221190 0.480551140
0.212011670 0.332804020 0.883118360
0.020059510 0.719587970 0.635266440
0.254368470 0.644296790 0.769048180
0.099718890 0.771097260 0.999253160
0.235743130 0.856518300 0.274879740
0.071208030 0.941861910 0.085148140
0.206773260 0.012732440 0.180892760
0.134290090 0.757605440 0.486937960
0.255847240 0.770391240 0.904703860
0.040206840 0.965415070 0.648470610
0.171353070 0.914183460 0.810411560
0.344569630 0.063793920 0.960548440
0.643833910 0.010212210 0.372172880
0.479313120 0.186536510 0.019117130
0.642360690 0.286203370 0.175841940
0.387997800 0.015621830 0.546624190
0.564980630 0.078208180 0.800223340
0.488691440 0.162407610 0.489593950
0.594716050 0.301898310 0.564021770
0.469200120 0.300045920 0.877875880
0.711729460 0.290398870 0.352225210
0.449091660 0.455240410 0.973044240
0.544865130 0.585237010 0.153036240
0.435340790 0.487057720 0.461401830
0.547884290 0.363065410 0.732424220
0.536330570 0.654685650 0.830715360
0.618014680 0.869120700 0.997675580
0.642905670 0.761641400 0.492160820
0.441732300 0.887430630 0.201998650
0.419566090 0.734011790 0.497903040
0.680255160 0.708425660 0.929379350
0.412132880 0.855444940 0.647879830
0.567273580 0.904460160 0.737295880
0.926440250 0.049650940 0.366154290
0.810510210 0.297818840 0.103465650
0.941425680 0.318027220 0.244779310
0.699513380 0.056786020 0.545630550
0.835723750 0.066986110 0.896843950
0.769110930 0.226283040 0.572404190
0.870493370 0.296965560 0.710342680
0.788479660 0.390427600 0.933599860
0.004948780 0.469830060 0.342492850
0.723742050 0.543111350 0.185393710
0.983868190 0.642851940 0.292358340
0.880385070 0.524016250 0.465926890
0.895647580 0.457640030 0.785770820
0.728018490 0.486319350 0.559638100
0.901753020 0.643002970 0.750047170
0.786033490 0.673723120 0.077949560
0.975043140 0.799740380 0.388057380
0.804365500 0.831192640 0.167948010
0.959580130 0.913613490 0.235878490
0.821391010 0.741017120 0.455944900
0.952201530 0.748480590 0.895782340
0.730175720 0.918337380 0.659467660
0.828965080 0.875172580 0.896548920
0.008660700 0.996690450 0.034282260
0.273358230 0.161396390 0.445450120
0.286341930 0.365697570 0.385270220
0.182891780 0.375416660 0.261425740
0.148501310 0.101342950 0.522910950
0.031057420 0.999227750 0.554595640
0.174677580 0.119705090 0.808388380
0.006325120 0.156270920 0.570072970
0.159712540 0.276680120 0.820745860
0.097800130 0.205002140 0.694585630
0.094874890 0.101723450 0.945989630
0.055357750 0.332911940 0.072247410
0.177846620 0.650701860 0.163924550
0.193766370 0.415445240 0.506490130
0.081913020 0.429205650 0.389670940
0.275625650 0.687807000 0.854872400
0.326673860 0.581678040 0.743472810
0.149116850 0.375169040 0.945366130
0.064995180 0.707013140 0.064297850
0.252584660 0.932620700 0.213300420
0.093395410 0.860665630 0.037253050
0.214350830 0.014983580 0.400652750
0.147704640 0.049298210 0.253391230
0.153435790 0.993309860 0.101179550
0.210178350 0.830429710 0.842282450
0.176833610 0.979651940 0.884428320
0.335148580 0.838127140 0.706906060
0.220674260 0.946837460 0.732880810
0.192388710 0.749596660 0.977934890
0.046819030 0.765721000 0.917018770
0.344462590 0.008652990 0.043762520
0.404836620 0.139031970 0.976065860
0.679632020 0.261949020 0.263776810
0.716725870 0.322338680 0.121478240
0.564392100 0.957550630 0.404556910
0.291628020 0.034291100 0.536802180
0.401123370 0.945560780 0.613629980
0.580469310 0.304362170 0.660586160
0.684053330 0.265176880 0.546821280
0.526731730 0.247085890 0.521656010
0.254240580 0.103936670 0.948067320
0.506793250 0.259208300 0.959263760
0.436835620 0.390033320 0.898740660
0.630075910 0.535250700 0.157396860
0.558530560 0.673059630 0.109947000
0.351296570 0.451954060 0.502524060
0.428926370 0.179201080 0.413268100
0.501441250 0.508098340 0.532191920
0.615909200 0.646602240 0.889816880
0.559964560 0.691275730 0.742081670
0.542327540 0.306324280 0.813048220
0.277896290 0.280038510 0.933567160
0.535584180 0.920131610 0.973730310
0.777017910 0.783300650 0.249027160
0.439814380 0.931182320 0.110110030
0.589391990 0.841192800 0.508136780
0.418402400 0.786644120 0.414570180
0.341434220 0.673794890 0.507132830
0.765284530 0.709179870 0.882602340
0.416112240 0.788010360 0.578927440
0.541786690 0.998655760 0.744976460
0.637435980 0.890398650 0.671428380
0.491598460 0.850063040 0.704591300
0.636289810 0.795831300 0.934359260
0.732882460 0.892900050 0.139945510
0.816713910 0.202521890 0.077897110
0.862600050 0.310529570 0.186244840
0.689285540 0.055338950 0.448514400
0.738021460 0.972586610 0.577986380
0.836221990 0.088208030 0.798412190
0.761655880 0.128614430 0.572403830
0.862437460 0.394783180 0.715451320
0.954871500 0.271695450 0.664317540
0.795462360 0.257658120 0.661583920
0.750730270 0.094569310 0.935046400
0.600542620 0.048909130 0.888887190
0.031023690 0.562949280 0.324564280
0.980571690 0.702890730 0.368744360
0.031850280 0.684325160 0.217913230
0.927062490 0.464686420 0.401905060
0.654617930 0.364268400 0.381632710
0.836065120 0.254822820 0.505890820
0.871771700 0.550645870 0.762255590
0.815972310 0.470870620 0.516846240
0.948943960 0.674962450 0.830429080
0.962781050 0.647099840 0.674038440
0.820099090 0.696712520 0.736078400
0.852369880 0.434567460 0.869878890
0.755400320 0.635847460 0.164769890
0.978196160 0.844889120 0.301282380
0.822128530 0.762752930 0.099122900
0.949861190 0.999704200 0.280883590
0.035031500 0.921902750 0.173931250
0.882304890 0.888084290 0.182536880
0.886434560 0.810218660 0.430485320
0.742268750 0.782514990 0.499021330
0.663563890 0.493004220 0.482792630
0.909919840 0.829676590 0.860098920
0.785028410 0.836490450 0.647544970
0.850249470 0.970403710 0.907079800
0.751861280 0.967180420 0.740207140
0.703689370 0.681485120 0.022135760
0.174074560 0.217081150 0.116119680
0.342878910 0.316000960 0.228707040
0.024326540 0.088374820 0.407134590
0.267240310 0.211821210 0.697789120
0.922266220 0.117513690 0.945032920
0.240578720 0.501939570 0.100965470
0.019562210 0.476722810 0.990153690
0.292496810 0.573230010 0.261113660
0.334934960 0.664802110 0.106188070
0.097290730 0.280185520 0.462808870
0.262617920 0.411138770 0.822805170
0.037097980 0.424195380 0.563571290
0.154214370 0.597005790 0.775819510
0.006213430 0.448685320 0.788210160
0.182000460 0.703560910 0.399973200
0.057492590 0.833363510 0.452297530
0.083450760 0.680433940 0.553108010
0.212507330 0.814680670 0.543561670
0.608621720 0.081151390 0.293921300
0.559520950 0.358990170 0.184450110
0.642091510 0.141955650 0.754215660
0.440459960 0.108865740 0.575171790
0.372886500 0.005778230 0.870969650
0.503407470 0.600387810 0.254879960
0.626100510 0.714973560 0.392185140
0.475999950 0.414903600 0.388508680
0.479158220 0.552348730 0.603772570
0.616605790 0.447731660 0.752545960
0.725252170 0.577451100 0.621976660
0.407372920 0.009271390 0.100451710
0.389953930 0.546265780 0.947594850
0.540452400 0.842520100 0.223637920
0.712719550 0.933784450 0.332010530
0.349453050 0.812257500 0.945643240
0.782146060 0.135683820 0.118289310
0.856495800 0.130379510 0.334236750
0.980669030 0.422871890 0.245011190
0.023874130 0.246240940 0.220820780
0.880587760 0.989095570 0.446613560
0.852104950 0.358082150 0.020879020
0.712353080 0.466818400 0.963059880
0.738859560 0.523079120 0.292652610
0.737597330 0.301972600 0.888559820
0.938668450 0.949941140 0.689449800
0.862238370 0.605724320 0.034948990
0.229307330 0.241943170 0.320385270
0.085554120 0.026895890 0.694765770
0.614891030 0.209897900 0.138441120
0.416635880 0.982790790 0.467988520
0.404033320 0.251924770 0.843099260
0.536296170 0.473552440 0.980087010
0.412135560 0.563116460 0.419708300
0.378497510 0.824464100 0.205185640
0.494767780 0.688133910 0.495114870
0.589384560 0.871217790 0.815818680
0.873268220 0.262220930 0.791674260
0.939400720 0.561138740 0.520857180
0.245668170 0.194849140 0.405766090
0.265771620 0.911496100 0.716881920
0.513805380 0.984974980 0.415239460
0.607647680 0.678084050 0.077647470
0.370603370 0.175771590 0.424222070
0.268181860 0.223550460 0.945776030
0.767376760 0.726221240 0.238358400
0.578974720 0.882049360 0.465712410
0.772280380 0.705916440 0.823305670
0.887830230 0.102953580 0.775156240
0.666339360 0.406594330 0.421908300
0.891119460 0.239882160 0.518135640
0.011381270 0.993377350 0.881156790
0.968553620 0.128865760 0.715853220
0.009651970 0.319442760 0.927921950
0.055361930 0.568332140 0.123807930
0.964208590 0.782657870 0.605155700
0.256568860 0.705713530 0.703612460
0.153755230 0.863892770 0.308582560
0.091535680 0.032626950 0.251882580
0.086108190 0.889671800 0.643565540
0.548332420 0.131639640 0.031287770
0.555201680 0.114219500 0.457117820
0.421381210 0.416773130 0.049089230
0.489834360 0.534698940 0.103969310
0.465221150 0.390459960 0.711019840
0.508847240 0.571214790 0.819071390
0.684534440 0.927887640 0.989745060
0.495142060 0.917492690 0.017420660
0.421762230 0.952592630 0.260151610
0.621062920 0.070643640 0.584259280
0.912573960 0.726922590 0.970856530
0.760976700 0.864598240 0.841602360
0.209211110 0.270920330 0.101757810
0.324604020 0.284194670 0.174037030
0.320412410 0.212867470 0.736788080
0.002927680 0.489194110 0.052493510
0.395550660 0.639753240 0.101881540
0.034583410 0.261068550 0.456849520
0.311621670 0.385115510 0.787244470
0.040641290 0.489417810 0.571873460
0.029571140 0.463224510 0.728379090
0.144317490 0.701867660 0.346060780
0.242592260 0.857578210 0.503336440
0.560725790 0.121374280 0.314602050
0.508703080 0.330203820 0.214755630
0.372818880 0.043967840 0.817346960
0.643108000 0.651276900 0.393792170
0.663895220 0.597318160 0.635532550
0.456685120 0.048503500 0.080396550
0.414768730 0.599622040 0.976955490
0.733812600 0.892387310 0.378610120
0.381818180 0.767525610 0.981408260
0.922048210 0.946071880 0.473415210
0.672825050 0.442566340 0.009848520
0.683758180 0.287661520 0.923945220
0.902177400 0.003405950 0.677241970
0.851858640 0.544959610 0.057949450
0.186740950 0.171132990 0.070712670
0.366755260 0.374803220 0.211028560
0.267693270 0.266049380 0.660288950
0.966253430 0.486183550 0.952941040
0.313803890 0.677895030 0.045426480
0.128197220 0.264913670 0.406633570
0.287402210 0.458326890 0.861295040
0.973981050 0.406618090 0.557694040
0.025785340 0.387564100 0.803113240
0.194869990 0.640979640 0.416325840
0.257732420 0.773336710 0.567160210
0.657303960 0.118508110 0.270326480
0.539459150 0.379616470 0.125204990
0.331002980 0.956343070 0.860567810
0.660849910 0.745083650 0.344978680
0.755886230 0.628256410 0.593329850
0.383984350 0.030980570 0.158289190
0.392078850 0.556892000 0.882710770
0.683523140 0.898039880 0.285466120
0.337409750 0.864164380 0.984334660
0.825496200 0.957847010 0.430585560
0.675306210 0.483483550 0.911292020
0.775127860 0.247988640 0.888412170
0.909123020 0.898978130 0.660182410
0.860371900 0.603530780 0.969330170
0.193092770 0.194233670 0.174794430
0.390855450 0.281180610 0.257694370
0.271617670 0.159221730 0.658277740
0.065531440 0.520472950 0.972486570
0.338807670 0.721995200 0.138774620
0.125112440 0.246168920 0.511639950
0.217835490 0.436985640 0.781890710
0.060218000 0.395284950 0.618215210
0.033341270 0.490595350 0.830869200
0.239834110 0.730703410 0.383557100
0.187263500 0.849506550 0.593365420
0.584729570 0.045244210 0.243867110
0.577791630 0.411299080 0.219699870
0.432850560 0.979665030 0.878235880
0.562313710 0.719097820 0.376855560
0.755292730 0.566383860 0.679415520
0.326968330 0.541025570 0.965766860
0.765745470 0.961699200 0.304676760
0.389108910 0.831005130 0.896554910
0.865943550 0.032444330 0.494272300
0.739746830 0.521963840 0.985830800
0.717333690 0.313098840 0.826936970
0.939172270 0.938361780 0.754225830
0.922479840 0.624587690 0.053406310
0.451086680 0.220359520 0.096700720
0.488076200 0.121907250 0.811003300
0.770725880 0.485933580 0.135984180
0.838164960 0.585218640 0.417904990
0.069485140 0.046216620 0.383422030
0.939479870 0.171245620 0.910558860
0.199632590 0.463585390 0.135631050
0.341578340 0.529343500 0.263272310
0.137573130 0.565403390 0.720449700
0.032538610 0.862295960 0.505932600
0.045256860 0.643794670 0.513405310
0.618390780 0.170371280 0.699891960
0.488379660 0.093998630 0.618215520
0.481972230 0.543259230 0.279557980
0.435901300 0.414735810 0.336187120
0.611571340 0.495555310 0.707748100
0.549110810 0.785675720 0.191540800
0.748995270 0.934881340 0.102870200
0.847742420 0.174099900 0.382755310
0.933059870 0.461602010 0.220079330
0.072946790 0.260779210 0.262715320
0.901373400 0.321889740 0.995672880
0.707243200 0.468124380 0.310247640
0.040101920 0.147092330 0.381644760
0.904803050 0.139282080 0.004782690
0.295747630 0.467041980 0.091294030
0.240631740 0.547535400 0.292337440
0.153006830 0.553807480 0.825562780
0.090918780 0.880724170 0.420622220
0.130229730 0.640464420 0.577392440
0.658078330 0.190533350 0.795646220
0.398171140 0.149120720 0.606064100
0.550133010 0.623689740 0.294894650
0.476983950 0.353724400 0.412925580
0.601541090 0.473971730 0.811007340
0.589865250 0.883025960 0.207991400
0.725387410 0.119168040 0.088962870
0.877326310 0.162119190 0.280566580
0.032080010 0.427564710 0.203803970
0.004818930 0.184326520 0.233939240
0.880187400 0.411354420 0.047873560
0.803025180 0.514018360 0.304394110
0.605514830 0.834519070 0.077781380
0.823795900 0.084658150 0.113337570
0.697678670 0.074680940 0.916373320
0.912174610 0.298507100 0.327648460
0.797640310 0.104037880 0.320698000
0.901958980 0.620920070 0.265995240
0.717779070 0.571904240 0.331339800
0.069138410 0.754530460 0.701455510
0.108309440 0.642670370 0.788199550
0.586726180 0.381910580 0.530179530
0.696738640 0.108836980 0.739332690
0.771529000 0.147987480 0.182222410
0.570821400 0.008694390 0.920821720
0.320184510 0.525694300 0.758602560
0.420369200 0.581293170 0.597171830
0.536249590 0.742657900 0.726221930
0.339046020 0.631047430 0.467287000
0.524622160 0.598464040 0.615271890
0.476002740 0.510785890 0.654574370
0.474985730 0.706001340 0.870035100
0.679325290 0.427761520 0.754138370
0.250907650 0.513717680 0.407264460
0.213413430 0.512386360 0.041848190
0.704185410 0.217631720 0.402562970
0.536571260 0.429470840 0.367796100
0.625771200 0.707387320 0.560336420
0.542566070 0.831049670 0.288534870
0.796975300 0.317452530 0.346504780
0.453332760 0.643101760 0.255039580
0.311462560 0.627099330 0.294041140
0.244275840 0.779902680 0.230962440
0.266563250 0.075337360 0.166201560
0.190630580 0.033577120 0.349691860
0.858777540 0.688796850 0.517911450
0.606981910 0.501554130 0.499136450
0.295075540 0.860913970 0.341853450
0.369391610 0.813670380 0.397554800
0.711839880 0.413217750 0.607294900
0.816571560 0.747503010 0.705377740
0.794127740 0.696002470 0.384725560
0.773121290 0.812987620 0.593961100
0.015955420 0.185109990 0.070953680
0.145777870 0.395924560 0.302474080
0.085713330 0.901004140 0.792329480
0.307628410 0.786283420 0.703261770
0.813230920 0.844230530 0.978188940
0.791108760 0.010869830 0.748051760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059952038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.059952038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059653770 0.000000000 0.000000000 1.000000000
Length of vectors
0.059952038 0.059952038 0.059653770
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 852
number of dos NEDOS = 301 number of ions NIONS = 424
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1450 max aug-charges IRDMAX= 4448
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 102 45 208
NGX,Y,Z is equivalent to a cutoff of 8.37, 8.37, 8.33 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.74, 16.74, 16.66 a.u.
SYSTEM = MT from job 1405 (LKD) GPU test-2
POSCAR = MT from job 1405 (LKD) GPU test-2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.20 27.20 27.34*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.636E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1276.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.29E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.00 74.23
Fermi-wavevector in a.u.,A,eV,Ry = 1.062773 2.008349 15.367583 1.129485
Thomas-Fermi vector in A = 2.198235
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 214
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.00983469 0.04950797 0.95011505
0.22994814 0.07684807 0.47498302
0.06540712 0.24417101 0.11598380
0.25872124 0.32493554 0.29985996
0.05110464 0.08598161 0.51502668
0.17494529 0.07636469 0.89572539
0.00766374 0.18880091 0.66281930
0.17400250 0.20341077 0.75691298
0.05755058 0.37249606 0.98170017
0.26977658 0.43837387 0.44965033
0.08385447 0.65010199 0.14167762
0.26212395 0.59695887 0.15629720
0.10144258 0.38922119 0.48055114
0.21201167 0.33280402 0.88311836
0.02005951 0.71958797 0.63526644
0.25436847 0.64429679 0.76904818
0.09971889 0.77109726 0.99925316
0.23574313 0.85651830 0.27487974
0.07120803 0.94186191 0.08514814
0.20677326 0.01273244 0.18089276
0.13429009 0.75760544 0.48693796
0.25584724 0.77039124 0.90470386
0.04020684 0.96541507 0.64847061
0.17135307 0.91418346 0.81041156
0.34456963 0.06379392 0.96054844
0.64383391 0.01021221 0.37217288
0.47931312 0.18653651 0.01911713
0.64236069 0.28620337 0.17584194
0.38799780 0.01562183 0.54662419
0.56498063 0.07820818 0.80022334
0.48869144 0.16240761 0.48959395
0.59471605 0.30189831 0.56402177
0.46920012 0.30004592 0.87787588
0.71172946 0.29039887 0.35222521
0.44909166 0.45524041 0.97304424
0.54486513 0.58523701 0.15303624
0.43534079 0.48705772 0.46140183
0.54788429 0.36306541 0.73242422
0.53633057 0.65468565 0.83071536
0.61801468 0.86912070 0.99767558
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0.44173230 0.88743063 0.20199865
0.41956609 0.73401179 0.49790304
0.68025516 0.70842566 0.92937935
0.41213288 0.85544494 0.64787983
0.56727358 0.90446016 0.73729588
0.92644025 0.04965094 0.36615429
0.81051021 0.29781884 0.10346565
0.94142568 0.31802722 0.24477931
0.69951338 0.05678602 0.54563055
0.83572375 0.06698611 0.89684395
0.76911093 0.22628304 0.57240419
0.87049337 0.29696556 0.71034268
0.78847966 0.39042760 0.93359986
0.00494878 0.46983006 0.34249285
0.72374205 0.54311135 0.18539371
0.98386819 0.64285194 0.29235834
0.88038507 0.52401625 0.46592689
0.89564758 0.45764003 0.78577082
0.72801849 0.48631935 0.55963810
0.90175302 0.64300297 0.75004717
0.78603349 0.67372312 0.07794956
0.97504314 0.79974038 0.38805738
0.80436550 0.83119264 0.16794801
0.95958013 0.91361349 0.23587849
0.82139101 0.74101712 0.45594490
0.95220153 0.74848059 0.89578234
0.73017572 0.91833738 0.65946766
0.82896508 0.87517258 0.89654892
0.00866070 0.99669045 0.03428226
0.27335823 0.16139639 0.44545012
0.28634193 0.36569757 0.38527022
0.18289178 0.37541666 0.26142574
0.14850131 0.10134295 0.52291095
0.03105742 0.99922775 0.55459564
0.17467758 0.11970509 0.80838838
0.00632512 0.15627092 0.57007297
0.15971254 0.27668012 0.82074586
0.09780013 0.20500214 0.69458563
0.09487489 0.10172345 0.94598963
0.05535775 0.33291194 0.07224741
0.17784662 0.65070186 0.16392455
0.19376637 0.41544524 0.50649013
0.08191302 0.42920565 0.38967094
0.27562565 0.68780700 0.85487240
0.32667386 0.58167804 0.74347281
0.14911685 0.37516904 0.94536613
0.06499518 0.70701314 0.06429785
0.25258466 0.93262070 0.21330042
0.09339541 0.86066563 0.03725305
0.21435083 0.01498358 0.40065275
0.14770464 0.04929821 0.25339123
0.15343579 0.99330986 0.10117955
0.21017835 0.83042971 0.84228245
0.17683361 0.97965194 0.88442832
0.33514858 0.83812714 0.70690606
0.22067426 0.94683746 0.73288081
0.19238871 0.74959666 0.97793489
0.04681903 0.76572100 0.91701877
0.34446259 0.00865299 0.04376252
0.40483662 0.13903197 0.97606586
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0.56439210 0.95755063 0.40455691
0.29162802 0.03429110 0.53680218
0.40112337 0.94556078 0.61362998
0.58046931 0.30436217 0.66058616
0.68405333 0.26517688 0.54682128
0.52673173 0.24708589 0.52165601
0.25424058 0.10393667 0.94806732
0.50679325 0.25920830 0.95926376
0.43683562 0.39003332 0.89874066
0.63007591 0.53525070 0.15739686
0.55853056 0.67305963 0.10994700
0.35129657 0.45195406 0.50252406
0.42892637 0.17920108 0.41326810
0.50144125 0.50809834 0.53219192
0.61590920 0.64660224 0.88981688
0.55996456 0.69127573 0.74208167
0.54232754 0.30632428 0.81304822
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0.63628981 0.79583130 0.93435926
0.73288246 0.89290005 0.13994551
0.81671391 0.20252189 0.07789711
0.86260005 0.31052957 0.18624484
0.68928554 0.05533895 0.44851440
0.73802146 0.97258661 0.57798638
0.83622199 0.08820803 0.79841219
0.76165588 0.12861443 0.57240383
0.86243746 0.39478318 0.71545132
0.95487150 0.27169545 0.66431754
0.79546236 0.25765812 0.66158392
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0.60054262 0.04890913 0.88888719
0.03102369 0.56294928 0.32456428
0.98057169 0.70289073 0.36874436
0.03185028 0.68432516 0.21791323
0.92706249 0.46468642 0.40190506
0.65461793 0.36426840 0.38163271
0.83606512 0.25482282 0.50589082
0.87177170 0.55064587 0.76225559
0.81597231 0.47087062 0.51684624
0.94894396 0.67496245 0.83042908
0.96278105 0.64709984 0.67403844
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0.03503150 0.92190275 0.17393125
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0.74226875 0.78251499 0.49902133
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0.02432654 0.08837482 0.40713459
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0.92226622 0.11751369 0.94503292
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0.33493496 0.66480211 0.10618807
0.09729073 0.28018552 0.46280887
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0.72525217 0.57745110 0.62197666
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0.85649580 0.13037951 0.33423675
0.98066903 0.42287189 0.24501119
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0.88058776 0.98909557 0.44661356
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0.41663588 0.98279079 0.46798852
0.40403332 0.25192477 0.84309926
0.53629617 0.47355244 0.98008701
0.41213556 0.56311646 0.41970830
0.37849751 0.82446410 0.20518564
0.49476778 0.68813391 0.49511487
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0.57897472 0.88204936 0.46571241
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0.08610819 0.88967180 0.64356554
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0.68453444 0.92788764 0.98974506
0.49514206 0.91749269 0.01742066
0.42176223 0.95259263 0.26015161
0.62106292 0.07064364 0.58425928
0.91257396 0.72692259 0.97085653
0.76097670 0.86459824 0.84160236
0.20921111 0.27092033 0.10175781
0.32460402 0.28419467 0.17403703
0.32041241 0.21286747 0.73678808
0.00292768 0.48919411 0.05249351
0.39555066 0.63975324 0.10188154
0.03458341 0.26106855 0.45684952
0.31162167 0.38511551 0.78724447
0.04064129 0.48941781 0.57187346
0.02957114 0.46322451 0.72837909
0.14431749 0.70186766 0.34606078
0.24259226 0.85757821 0.50333644
0.56072579 0.12137428 0.31460205
0.50870308 0.33020382 0.21475563
0.37281888 0.04396784 0.81734696
0.64310800 0.65127690 0.39379217
0.66389522 0.59731816 0.63553255
0.45668512 0.04850350 0.08039655
0.41476873 0.59962204 0.97695549
0.73381260 0.89238731 0.37861012
0.38181818 0.76752561 0.98140826
0.92204821 0.94607188 0.47341521
0.67282505 0.44256634 0.00984852
0.68375818 0.28766152 0.92394522
0.90217740 0.00340595 0.67724197
0.85185864 0.54495961 0.05794945
0.18674095 0.17113299 0.07071267
0.36675526 0.37480322 0.21102856
0.26769327 0.26604938 0.66028895
0.96625343 0.48618355 0.95294104
0.31380389 0.67789503 0.04542648
0.12819722 0.26491367 0.40663357
0.28740221 0.45832689 0.86129504
0.97398105 0.40661809 0.55769404
0.02578534 0.38756410 0.80311324
0.19486999 0.64097964 0.41632584
0.25773242 0.77333671 0.56716021
0.65730396 0.11850811 0.27032648
0.53945915 0.37961647 0.12520499
0.33100298 0.95634307 0.86056781
0.66084991 0.74508365 0.34497868
0.75588623 0.62825641 0.59332985
0.38398435 0.03098057 0.15828919
0.39207885 0.55689200 0.88271077
0.68352314 0.89803988 0.28546612
0.33740975 0.86416438 0.98433466
0.82549620 0.95784701 0.43058556
0.67530621 0.48348355 0.91129202
0.77512786 0.24798864 0.88841217
0.90912302 0.89897813 0.66018241
0.86037190 0.60353078 0.96933017
0.19309277 0.19423367 0.17479443
0.39085545 0.28118061 0.25769437
0.27161767 0.15922173 0.65827774
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0.12511244 0.24616892 0.51163995
0.21783549 0.43698564 0.78189071
0.06021800 0.39528495 0.61821521
0.03334127 0.49059535 0.83086920
0.23983411 0.73070341 0.38355710
0.18726350 0.84950655 0.59336542
0.58472957 0.04524421 0.24386711
0.57779163 0.41129908 0.21969987
0.43285056 0.97966503 0.87823588
0.56231371 0.71909782 0.37685556
0.75529273 0.56638386 0.67941552
0.32696833 0.54102557 0.96576686
0.76574547 0.96169920 0.30467676
0.38910891 0.83100513 0.89655491
0.86594355 0.03244433 0.49427230
0.73974683 0.52196384 0.98583080
0.71733369 0.31309884 0.82693697
0.93917227 0.93836178 0.75422583
0.92247984 0.62458769 0.05340631
0.45108668 0.22035952 0.09670072
0.48807620 0.12190725 0.81100330
0.77072588 0.48593358 0.13598418
0.83816496 0.58521864 0.41790499
0.06948514 0.04621662 0.38342203
0.93947987 0.17124562 0.91055886
0.19963259 0.46358539 0.13563105
0.34157834 0.52934350 0.26327231
0.13757313 0.56540339 0.72044970
0.03253861 0.86229596 0.50593260
0.04525686 0.64379467 0.51340531
0.61839078 0.17037128 0.69989196
0.48837966 0.09399863 0.61821552
0.48197223 0.54325923 0.27955798
0.43590130 0.41473581 0.33618712
0.61157134 0.49555531 0.70774810
0.54911081 0.78567572 0.19154080
0.74899527 0.93488134 0.10287020
0.84774242 0.17409990 0.38275531
0.93305987 0.46160201 0.22007933
0.07294679 0.26077921 0.26271532
0.90137340 0.32188974 0.99567288
0.70724320 0.46812438 0.31024764
0.04010192 0.14709233 0.38164476
0.90480305 0.13928208 0.00478269
0.29574763 0.46704198 0.09129403
0.24063174 0.54753540 0.29233744
0.15300683 0.55380748 0.82556278
0.09091878 0.88072417 0.42062222
0.13022973 0.64046442 0.57739244
0.65807833 0.19053335 0.79564622
0.39817114 0.14912072 0.60606410
0.55013301 0.62368974 0.29489465
0.47698395 0.35372440 0.41292558
0.60154109 0.47397173 0.81100734
0.58986525 0.88302596 0.20799140
0.72538741 0.11916804 0.08896287
0.87732631 0.16211919 0.28056658
0.03208001 0.42756471 0.20380397
0.00481893 0.18432652 0.23393924
0.88018740 0.41135442 0.04787356
0.80302518 0.51401836 0.30439411
0.60551483 0.83451907 0.07778138
0.82379590 0.08465815 0.11333757
0.69767867 0.07468094 0.91637332
0.91217461 0.29850710 0.32764846
0.79764031 0.10403788 0.32069800
0.90195898 0.62092007 0.26599524
0.71777907 0.57190424 0.33133980
0.06913841 0.75453046 0.70145551
0.10830944 0.64267037 0.78819955
0.58672618 0.38191058 0.53017953
0.69673864 0.10883698 0.73933269
0.77152900 0.14798748 0.18222241
0.57082140 0.00869439 0.92082172
0.32018451 0.52569430 0.75860256
0.42036920 0.58129317 0.59717183
0.53624959 0.74265790 0.72622193
0.33904602 0.63104743 0.46728700
0.52462216 0.59846404 0.61527189
0.47600274 0.51078589 0.65457437
0.47498573 0.70600134 0.87003510
0.67932529 0.42776152 0.75413837
0.25090765 0.51371768 0.40726446
0.21341343 0.51238636 0.04184819
0.70418541 0.21763172 0.40256297
0.53657126 0.42947084 0.36779610
0.62577120 0.70738732 0.56033642
0.54256607 0.83104967 0.28853487
0.79697530 0.31745253 0.34650478
0.45333276 0.64310176 0.25503958
0.31146256 0.62709933 0.29404114
0.24427584 0.77990268 0.23096244
0.26656325 0.07533736 0.16620156
0.19063058 0.03357712 0.34969186
0.85877754 0.68879685 0.51791145
0.60698191 0.50155413 0.49913645
0.29507554 0.86091397 0.34185345
0.36939161 0.81367038 0.39755480
0.71183988 0.41321775 0.60729490
0.81657156 0.74750301 0.70537774
0.79412774 0.69600247 0.38472556
0.77312129 0.81298762 0.59396110
0.01595542 0.18510999 0.07095368
0.14577787 0.39592456 0.30247408
0.08571333 0.90100414 0.79232948
0.30762841 0.78628342 0.70326177
0.81323092 0.84423053 0.97818894
0.79110876 0.01086983 0.74805176
position of ions in cartesian coordinates (Angst):
0.16404263 0.82579294 15.92715863
3.83553498 1.28182581 7.96233036
1.09099076 4.07277245 1.94428283
4.31547028 5.41992481 5.02667245
0.85242540 1.43417325 8.63359825
2.91808744 1.27376303 15.01540300
0.12783118 3.14919918 11.11110505
2.90236170 3.39289164 12.68843505
0.95994367 6.21323428 16.45663263
4.49987335 7.31207615 7.53766834
1.39869256 10.84370119 2.37499862
4.37222749 9.95727395 2.62007248
1.69206223 6.49220945 8.05567098
3.53635466 5.55117105 14.80406632
0.33459263 12.00272734 10.64922544
4.24286608 10.74687046 12.89186226
1.66331109 12.86190230 16.75088042
3.93219541 14.28672524 4.60791903
1.18774994 15.71025666 1.42737233
3.44897798 0.21237710 3.03237769
2.23995870 12.63685874 8.16273580
4.26753196 12.85012588 15.16591269
0.67065009 16.10312337 10.87057222
2.85816921 15.24858011 13.58525314
5.74742143 1.06408259 16.10205772
10.73914962 0.17033966 6.23888286
7.99494284 3.11142899 0.32046810
10.71457631 4.77387221 2.94770878
6.47180330 0.26057212 9.16327995
9.42387691 1.30451244 13.41446394
8.15137322 2.70895893 8.20725922
9.91986371 5.03566381 9.45492254
7.82625800 5.00476595 14.71618453
11.87164739 4.84385315 5.90449209
7.49084889 7.59341004 16.31152981
9.08835037 9.76175333 2.56540771
7.26148438 8.12412277 7.73466344
9.13870996 6.05593104 12.27792017
8.94599391 10.92015664 13.92561387
10.30848486 14.49693328 16.72443482
10.72366658 12.70417855 8.25028869
7.36809476 14.80234291 3.38618417
6.99836238 12.24331666 8.34654782
11.34665607 11.81654001 15.57955780
6.87437644 14.26882160 10.86066874
9.46212331 15.08639547 12.35958575
15.45302337 0.82817768 6.13799082
13.51931030 4.96761825 1.73443608
15.70298034 5.30469403 4.10333349
11.66788318 0.94719081 9.14662316
13.93987215 1.11732831 15.03415387
12.82877031 3.77440111 9.59544040
14.51982941 4.95338554 11.90775848
13.15184073 6.51233237 15.65030789
0.08254565 7.83676540 5.74134464
12.07201739 9.05909732 3.10782892
16.41092141 10.72277036 4.90091980
14.68482297 8.74059105 7.81051883
14.93940163 7.63343570 13.17219056
12.14334841 8.11180676 9.38143733
15.04124037 10.72528954 12.57334073
13.11103861 11.23770164 1.30669965
16.26371958 13.33966954 6.50516108
13.41681654 13.86429324 2.81537967
16.00579657 15.23907301 3.95412548
13.70080205 12.36016556 7.64318674
15.88272152 12.48465624 15.01635768
12.17933101 15.31786750 11.05492017
13.82713753 14.59787863 15.02920817
0.14446048 16.62479671 0.57468724
4.55961528 2.69209179 7.46725854
4.77618339 6.09983547 6.45843881
3.05063489 6.26194989 4.38238425
2.47700185 1.69040041 8.76576542
0.51803777 16.66711887 9.29690855
2.91362203 1.99668090 13.55133777
0.10550300 2.60659895 9.55636123
2.66400517 4.61502440 13.75849115
1.63130617 3.41943570 11.64361675
1.58251317 1.69674715 15.85800256
0.92336727 5.55297116 1.21111223
2.96648162 10.85370702 2.74793280
3.23202305 6.92962660 8.49049665
1.36630917 7.15915024 6.53220984
4.59743584 11.47262076 14.33056799
5.44891998 9.70238971 12.46313210
2.48726906 6.25781959 15.84755058
1.08411960 11.79297918 1.07785058
4.21311213 15.55611328 3.57564026
1.55783544 14.35590271 0.62448778
3.57537184 0.24992611 6.71630231
2.46371340 0.82229414 4.24769854
2.55930898 16.56840846 1.69611327
3.50577488 13.85156756 14.11951762
2.94958461 16.34059436 14.82602570
5.59027831 13.97996070 11.85014905
3.68084666 15.79324883 12.28557417
3.20904368 12.50327229 16.39351374
0.78094142 12.77222628 15.37235245
5.74563600 0.14433187 0.73360863
6.75267482 2.31905326 16.36218244
11.33626209 4.36930965 4.42179618
11.95498751 5.37660918 2.03638833
9.41406023 15.97194451 6.78174931
4.86435537 0.57197555 8.99862966
6.69073781 15.77195381 10.28652481
9.68222809 5.07676100 11.07367003
11.41000954 4.42315036 9.16658385
8.78588526 4.12139265 8.74472836
4.24073287 1.73366366 15.89283171
8.45331141 4.32359444 16.08052211
7.28641814 6.50575578 15.06594918
10.50966618 8.92798168 2.63850652
9.31628974 11.22663463 1.84308554
5.85962679 7.53859372 8.42401183
7.15449185 2.98907401 6.92777847
8.36404005 8.47508031 8.92134603
10.27336546 10.78532536 14.91635629
9.34020886 11.53047918 12.43981187
9.04602337 5.10948899 13.62945253
4.63531012 4.67104235 15.64975973
8.93354412 15.34779525 16.32303068
12.96065874 13.06545484 4.17454189
7.33610386 15.53212110 1.84581848
9.83105839 14.03109590 8.51810010
6.97895203 13.12122392 6.94960576
5.69512279 11.23889877 8.50127048
12.76494596 11.82912023 14.79541607
6.94075216 13.14401280 9.70479225
9.03700199 16.65757808 12.48833839
10.63243215 14.85184948 11.25542251
8.19986231 14.17905151 11.81134580
10.61331403 13.27446608 15.66303802
12.22447943 14.89357283 2.34596256
13.62278802 3.37806513 1.30582041
14.38816883 5.17963323 3.12209675
11.49728281 0.92305369 7.51862629
12.31019795 16.22274465 9.68901688
13.94818279 1.47130994 13.38410291
12.70442008 2.14528869 9.59543436
14.38545683 6.58498344 11.99339666
15.92725662 4.53188011 11.13622065
13.26831216 4.29773744 11.09039588
12.52218090 1.57741609 15.67455682
10.01705090 0.81580429 14.90077152
0.51747515 9.38999399 5.44080085
16.35593579 11.72421738 6.18140920
0.53126267 11.41454367 3.65296664
15.46340233 7.75096949 6.73729528
10.91902707 6.07599691 6.39746177
13.94556620 4.25044464 8.48045017
14.54115196 9.18477311 12.77799536
13.61041813 7.85412194 8.66410026
15.82838525 11.25837367 13.92081484
16.05918791 10.79362533 11.29917599
13.67925282 11.62116483 12.33917665
14.21752960 7.24858523 14.58212778
12.60007734 10.60593563 2.76210357
16.31631195 14.09275052 5.05051705
13.71310388 12.72271887 1.66163682
15.84368465 16.67506606 4.70856397
0.58432542 15.37733787 2.91567912
14.71684557 14.81324596 3.05993873
14.78572846 13.51444725 7.21639761
12.38104275 13.05235003 8.36529416
11.06824569 8.22331039 8.09324597
15.17746293 13.83900552 14.41818224
13.09427388 13.95266071 10.85505535
14.18216116 16.18633388 15.20574152
12.54104615 16.13256941 12.40838837
11.73753869 11.36717180 0.37107060
2.90356366 3.62091358 1.94656064
5.71922022 5.27089601 3.83390759
0.40576669 1.47409200 6.82495999
4.45756837 3.53317778 11.69731813
15.38340055 1.96012835 15.84196485
4.01285305 8.37235203 1.69252456
0.32629766 7.95173647 16.59834237
4.87884679 9.56147657 4.37715273
5.58671513 11.08889919 1.78007309
1.62280938 4.67349447 7.75825021
4.38046691 6.85779468 13.79301219
0.61879431 7.07557894 9.44737096
2.57229569 9.95805658 13.00537277
0.10364001 7.48407114 13.21308220
3.03576767 11.73539598 6.70491074
0.95897640 13.90050335 7.58204441
1.39195868 11.34963812 9.27197081
3.54462226 13.58887358 9.11194170
10.15181029 1.35360519 4.92712032
9.33280945 5.98795604 3.09201097
10.71008639 2.36782024 12.64321879
7.34687213 1.81588054 9.64183478
6.21974682 0.09638088 14.60041263
8.39683660 10.01446867 4.27265472
10.44335651 11.92575898 6.57435638
7.93967917 6.92059205 6.51272641
7.99235911 9.21317682 10.12128110
10.28498458 7.46816409 12.61522895
12.09720620 9.63188435 10.42644354
6.79498031 0.15464679 1.68391220
6.50443155 9.11171321 15.88491151
9.01474603 14.05323527 3.74893191
11.88816209 15.57552463 5.56562532
5.82887687 13.54845510 15.85219589
13.04619628 2.26320612 1.98293102
14.28634994 2.17473023 5.60294433
16.35755942 7.05350313 4.10722058
0.39822049 4.10729888 3.70170706
14.68820384 16.49811411 7.48676175
14.21311057 5.97281026 0.35000336
11.88204937 7.78653091 16.14415799
12.32417746 8.72495972 4.90585276
12.30312346 5.03690297 14.89528369
15.65698975 15.84501822 11.55752278
14.38213601 10.10348166 0.58586390
3.82484626 4.03561208 5.37074644
1.42704272 0.44862345 11.64663651
10.25638238 3.50109697 2.32074387
6.94948648 16.39295038 7.84507876
6.73927578 4.20210516 14.13321014
8.94542012 7.89885470 16.42959058
6.87442114 9.39278255 7.03573812
6.31333847 13.75206119 3.43960896
8.25272657 11.47807362 8.29980861
9.83093446 14.53191274 13.67589486
14.56611391 4.37384511 13.27115229
15.66920401 9.35979418 8.73133725
4.09774508 3.25008366 6.80201927
4.43307062 15.20375495 12.01737838
8.57027374 16.42938267 6.96082516
10.13556330 11.31044195 1.30163560
6.18166421 2.93187012 7.11140425
4.47327342 3.72882167 15.85442190
12.79984436 12.11337028 3.99569720
9.65729833 14.71258332 7.80692341
12.88163674 11.77468622 13.80140227
14.80900824 1.71726571 12.99425411
11.11454052 6.78199342 7.07261760
14.86387259 4.00123443 8.68571499
0.18983958 16.56953420 14.77118373
16.15547438 2.14948088 12.00013387
0.16099486 5.32830524 15.55512682
0.92343699 9.47978010 2.07544185
16.08299928 13.05473327 10.14446706
4.27956858 11.77130168 11.79493711
2.56463724 14.40973140 5.17289289
1.52681514 0.54421753 4.22240844
1.43628461 14.83972562 10.78834657
9.14618477 2.19574920 0.52448940
9.26076402 1.90518126 7.66284886
7.02863858 6.95177581 0.82290240
8.17043712 8.91877832 1.74287913
7.75988878 6.51287213 11.91910999
8.48757196 9.52786270 13.73042134
11.41803446 15.47716584 16.59149234
8.25896956 15.30377807 0.29202949
7.03499400 15.88924507 4.36102550
10.35932951 1.17833592 9.79417201
15.22173365 12.12506880 16.27485636
12.69309136 14.42149864 14.10811700
3.48964131 4.51895110 1.70580687
5.41439505 4.74036710 2.91745235
5.34447900 3.55062940 12.35107330
0.04883370 8.15975775 0.87996971
6.59778501 10.67108404 1.70788101
0.57685128 4.35462341 7.65835124
5.19784946 6.42372671 13.19689395
0.67789672 8.16348907 9.58654356
0.49324662 7.72658483 12.21011004
2.40721573 11.70715257 5.80115528
4.04643890 14.30440454 8.43763008
9.35290618 2.02452299 5.27380000
8.48516737 5.50779972 3.60003453
6.21861892 0.73338357 13.70151403
10.72704144 10.86329869 6.60129566
11.07377227 9.96326691 10.65368635
7.61750780 0.80903838 1.34771953
6.91834242 10.00169563 16.37709566
12.23999417 14.88502033 6.34679289
6.36872724 12.80232717 16.45173923
15.37976414 15.78047896 7.93604853
11.22272183 7.38200655 0.16509468
11.40508644 4.79819415 15.48846330
15.04831903 0.05681125 11.35287804
14.20900212 9.08992629 0.97142981
3.11483905 2.85449827 1.18538477
6.11747774 6.25171771 3.53755616
4.46512374 4.43770366 11.06868778
16.11710721 8.10954161 15.97453183
5.23424889 11.30728910 0.76150225
2.13832963 4.41876002 6.81656119
4.79386886 7.64489253 14.43823327
16.24600391 6.78238974 9.34884827
0.43009947 6.46456919 13.46290849
3.25043143 10.69154040 6.97903659
4.29897677 12.89925632 9.50753346
10.96383005 1.97671527 4.53159091
8.99817862 6.33200272 2.09886133
5.52112971 15.95180241 14.42604243
11.02297650 12.42799528 5.78301560
12.60818232 10.47931692 9.94622561
6.40485896 0.51675591 2.65346501
6.53987522 9.28895856 14.79723372
11.40116598 14.97930520 4.78538276
5.62799463 14.41426186 16.50079564
13.76927662 15.97688813 7.21807798
11.26410758 8.06450561 15.27635265
12.92913270 4.13645052 14.89280857
15.16417197 14.99495521 11.06690181
14.35100329 10.06689341 16.24926937
3.22078740 3.23981762 2.93014895
6.51946891 4.69009257 4.31983380
4.53058274 2.65581846 11.03497307
1.09306442 8.68148881 16.30218137
5.65131194 12.04287994 2.32633446
2.08687550 4.10609759 8.57682514
3.63349597 7.28892048 13.10714673
1.00443624 6.59335297 10.36338885
0.55613238 8.18313044 13.92819275
4.00043295 12.18813288 6.42972109
3.12355518 14.16976925 9.94682188
9.75328923 0.75467342 4.08804191
9.63756439 6.86046865 3.68291680
7.21994734 16.34081270 14.72221935
9.37939268 11.99455164 6.31738049
12.59828274 9.44728278 11.38931413
5.45383174 9.02430651 16.18953618
12.77263444 16.04114266 5.10741840
6.49033662 13.86116557 15.02930858
14.44393841 0.54117142 8.28568427
12.33897712 8.70635685 16.52587603
11.96512595 5.22248865 13.86227520
15.66539346 15.65187449 12.64338928
15.38696373 10.41812267 0.89527134
7.52412582 3.67559679 1.62103285
8.14111102 2.03341293 13.59517272
12.85570768 8.10537211 2.27955720
13.98059153 9.76144692 7.00550851
1.15901214 0.77089322 6.42745686
15.67052423 2.85637694 15.26406239
3.32987160 7.73260431 2.27363754
5.69752671 8.82944958 4.41333904
2.29471981 9.43092855 12.07718650
0.54274401 14.38309661 8.48115055
0.75488442 10.73849510 8.60641857
10.31475821 2.84179295 11.73256888
8.14617273 1.56789715 10.36339405
8.03929680 9.06156396 4.68634224
7.27083368 6.91779331 5.63563917
10.20100995 8.26586257 11.86426450
9.15916831 13.10507101 3.21087505
12.49324110 15.59382075 1.72445431
14.14034357 2.90398633 6.41628036
15.56343863 7.69952153 3.68927784
1.21675246 4.34979722 4.40400200
15.03490831 5.36912086 16.69086276
11.79681658 7.80831466 5.20080529
0.66890003 2.45350006 6.39766377
15.09211487 2.32322509 0.08017415
4.93307047 7.79026023 1.53039834
4.01373742 9.13289047 4.90056944
2.55215392 9.23750877 13.83923911
1.51652525 14.69047916 7.05105852
2.17223190 10.68294653 9.67906043
10.97674654 3.17809628 13.33773584
6.64149462 2.48733361 10.15969493
9.17621861 10.40314486 4.94343698
7.95609229 5.90012299 6.92203667
10.03370538 7.90584846 13.59524044
9.83895237 14.72887301 3.48664303
12.09946200 1.98772291 1.49132017
14.63380285 2.70414809 4.70324981
0.53509457 7.13177936 3.41644747
0.08037975 3.07456635 3.92161706
14.68152583 6.86139173 0.80252364
13.39446000 8.57382624 5.10268022
10.09998736 13.91977809 1.30388039
13.74091561 1.41209794 1.89992302
11.63728022 1.24567808 15.36153251
15.21507249 4.97909843 5.49250219
13.30464037 1.73535184 5.37598885
15.04467579 10.35694677 4.45898461
11.97255489 9.53936272 5.55438160
1.15322868 12.58556807 11.75877930
1.80660146 10.71974177 13.21290434
9.78659268 6.37026847 8.88761153
11.62160052 1.81540083 12.39372962
12.86910372 2.46843117 3.05466715
9.52130095 0.14502243 15.43610282
5.34067763 8.76858092 12.71675815
7.01175826 9.69597008 10.01063026
8.94464316 12.38753377 12.17394870
5.65528761 10.52587113 7.83331890
8.75069763 9.98238019 10.31404880
7.93972570 8.51990865 10.97289199
7.92276198 11.77610235 14.58474640
11.33114584 7.13506215 12.64192315
4.18513960 8.56881090 6.82713705
3.55973601 8.54660448 0.70151795
11.74581264 3.63009709 6.74832409
8.95000862 7.16357361 6.16551314
10.43786362 11.79922050 9.39314354
9.05000205 13.86190850 4.83682544
13.29354800 5.29510820 5.80859823
7.56159044 10.72693736 4.27533050
5.19519550 10.46001682 4.92912925
4.07452101 13.00877670 3.87171577
4.44627501 1.25662716 2.78610323
3.17971807 0.56006636 5.86202453
14.32440937 11.48913146 8.68195680
10.12445826 8.36592289 8.36722397
4.92186001 14.36004502 5.73062612
6.16145205 13.57202194 6.66437013
11.87348920 6.89247207 10.18032733
13.62041362 12.46835021 11.82452921
13.24605070 11.60932120 6.44930845
12.89566312 13.56063350 9.95680750
0.26613641 3.08763463 1.18942492
2.43157487 6.60402166 5.07049399
1.42969834 15.02874906 13.28213601
5.13124188 13.11520745 11.78905836
13.56469175 14.08176524 16.39777248
13.19569412 0.18130876 12.53989087
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 84727
maximum and minimum number of plane-waves per node : 84727 84727
maximum number of plane-waves: 84727
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 661388. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37793. kBytes
fftplans : 56030. kBytes
grid : 138673. kBytes
one-center: 1302. kBytes
wavefun : 397590. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1276.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1376
Maximum index for augmentation-charges 1389 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6462464E+04 (-0.5171684E+05)
number of electron 1276.0000000 magnetization
augmentation part 1276.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -29238.71795414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.52272569
PAW double counting = 46755.95861004 -45752.95641252
entropy T*S EENTRO = 0.03302603
eigenvalues EBANDS = -3534.43970921
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6462.46405521 eV
energy without entropy = 6462.43102918 energy(sigma->0) = 6462.45304654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.8362213E+04 (-0.8107460E+04)
number of electron 1276.0000000 magnetization
augmentation part 1276.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -29238.71795414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.52272569
PAW double counting = 46755.95861004 -45752.95641252
entropy T*S EENTRO = 0.04868329
eigenvalues EBANDS = -11896.66791595
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1899.74849427 eV
energy without entropy = -1899.79717756 energy(sigma->0) = -1899.76472203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7949231E+03 (-0.7903847E+03)
number of electron 1276.0000000 magnetization
augmentation part 1276.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -29238.71795414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.52272569
PAW double counting = 46755.95861004 -45752.95641252
entropy T*S EENTRO = 0.04777895
eigenvalues EBANDS = -12691.59011963
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2694.67160229 eV
energy without entropy = -2694.71938124 energy(sigma->0) = -2694.68752861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1750332E+02 (-0.1745307E+02)
number of electron 1276.0000000 magnetization
augmentation part 1276.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -29238.71795414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.52272569
PAW double counting = 46755.95861004 -45752.95641252
entropy T*S EENTRO = 0.04836608
eigenvalues EBANDS = -12709.09402583
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2712.17492136 eV
energy without entropy = -2712.22328744 energy(sigma->0) = -2712.19104339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4948927E+00 (-0.4943711E+00)
number of electron 1276.0000849 magnetization
augmentation part 79.8141239 magnetization
Broyden mixing:
rms(total) = 0.11357E+02 rms(broyden)= 0.11352E+02
rms(prec ) = 0.12457E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -29238.71795414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3308.52272569
PAW double counting = 46755.95861004 -45752.95641252
entropy T*S EENTRO = 0.04836854
eigenvalues EBANDS = -12709.58892102
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2712.66981408 eV
energy without entropy = -2712.71818262 energy(sigma->0) = -2712.68593693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.2668537E+03 (-0.9331950E+02)
number of electron 1276.0000729 magnetization
augmentation part 64.0335324 magnetization
Broyden mixing:
rms(total) = 0.55214E+01 rms(broyden)= 0.55192E+01
rms(prec ) = 0.57279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -31774.99295600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3482.14193013
PAW double counting = 81153.28304723 -80190.20114607
entropy T*S EENTRO = 0.08432104
eigenvalues EBANDS = -10040.19512082
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2445.81615517 eV
energy without entropy = -2445.90047621 energy(sigma->0) = -2445.84426218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.1284748E+02 (-0.5443420E+01)
number of electron 1276.0000722 magnetization
augmentation part 62.5977693 magnetization
Broyden mixing:
rms(total) = 0.24739E+01 rms(broyden)= 0.24735E+01
rms(prec ) = 0.26039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1902 1.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32254.51060858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3523.50375662
PAW double counting = 118293.13916347 -117331.08883901
entropy T*S EENTRO = 0.04590429
eigenvalues EBANDS = -9588.12181947
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2432.96867335 eV
energy without entropy = -2433.01457765 energy(sigma->0) = -2432.98397478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3596659E+01 (-0.9054583E+00)
number of electron 1276.0000727 magnetization
augmentation part 63.2338904 magnetization
Broyden mixing:
rms(total) = 0.97073E+00 rms(broyden)= 0.97065E+00
rms(prec ) = 0.10371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.3008 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32468.10079553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3545.12607491
PAW double counting = 136364.57379778 -135402.58840378
entropy T*S EENTRO = 0.03154066
eigenvalues EBANDS = -9392.47799748
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.37201413 eV
energy without entropy = -2429.40355478 energy(sigma->0) = -2429.38252768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.4917944E+00 (-0.1890051E+00)
number of electron 1276.0000724 magnetization
augmentation part 62.9058503 magnetization
Broyden mixing:
rms(total) = 0.18567E+00 rms(broyden)= 0.18557E+00
rms(prec ) = 0.20843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
2.3344 1.0049 1.0049 1.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32713.59422778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3566.06884501
PAW double counting = 148626.30275528 -147665.97383537
entropy T*S EENTRO = 0.02590873
eigenvalues EBANDS = -9165.77343494
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.88021976 eV
energy without entropy = -2428.90612849 energy(sigma->0) = -2428.88885600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8792598E-01 (-0.2751079E-01)
number of electron 1276.0000723 magnetization
augmentation part 62.9224777 magnetization
Broyden mixing:
rms(total) = 0.11991E+00 rms(broyden)= 0.11987E+00
rms(prec ) = 0.13505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.2997 1.5313 1.0369 1.0369 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32734.58283742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3567.53290980
PAW double counting = 148834.87894430 -147874.32631119
entropy T*S EENTRO = 0.02636947
eigenvalues EBANDS = -9146.56099004
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.96814574 eV
energy without entropy = -2428.99451521 energy(sigma->0) = -2428.97693557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.2201048E-01 (-0.7102086E-02)
number of electron 1276.0000724 magnetization
augmentation part 62.9380006 magnetization
Broyden mixing:
rms(total) = 0.62005E-01 rms(broyden)= 0.61977E-01
rms(prec ) = 0.74206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
2.2575 2.2575 1.0730 1.0730 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32744.49223531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.09296767
PAW double counting = 148532.55780751 -147571.90008537
entropy T*S EENTRO = 0.02531438
eigenvalues EBANDS = -9137.33769442
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99015622 eV
energy without entropy = -2429.01547059 energy(sigma->0) = -2428.99859434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1045827E-01 (-0.2818471E-02)
number of electron 1276.0000724 magnetization
augmentation part 62.9440044 magnetization
Broyden mixing:
rms(total) = 0.26824E-01 rms(broyden)= 0.26792E-01
rms(prec ) = 0.36558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.4429 2.4429 1.0765 1.0765 0.8958 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32756.42696535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.84166157
PAW double counting = 148408.25188029 -147447.51254782
entropy T*S EENTRO = 0.02614494
eigenvalues EBANDS = -9126.24455743
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.00061448 eV
energy without entropy = -2429.02675942 energy(sigma->0) = -2429.00932946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2642488E-03 (-0.1327700E-02)
number of electron 1276.0000724 magnetization
augmentation part 62.9358131 magnetization
Broyden mixing:
rms(total) = 0.16931E-01 rms(broyden)= 0.16899E-01
rms(prec ) = 0.23273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.7125 2.4412 1.0008 1.0008 1.0812 1.0812 0.9768 0.6371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32761.77778666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.15388775
PAW double counting = 148362.08524163 -147401.32975171
entropy T*S EENTRO = 0.02520913
eigenvalues EBANDS = -9121.22091969
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.00035024 eV
energy without entropy = -2429.02555936 energy(sigma->0) = -2429.00875328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.7517572E-03 (-0.4767904E-03)
number of electron 1276.0000723 magnetization
augmentation part 62.9354973 magnetization
Broyden mixing:
rms(total) = 0.99472E-02 rms(broyden)= 0.99368E-02
rms(prec ) = 0.14294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
2.7689 2.3857 1.4439 0.9624 0.9624 1.0239 1.0239 0.9981 0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32763.89048804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.27493825
PAW double counting = 148322.36501543 -147361.59058845
entropy T*S EENTRO = 0.02548749
eigenvalues EBANDS = -9119.24773249
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99959848 eV
energy without entropy = -2429.02508597 energy(sigma->0) = -2429.00809431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.7016563E-03 (-0.7612493E-04)
number of electron 1276.0000723 magnetization
augmentation part 62.9328643 magnetization
Broyden mixing:
rms(total) = 0.55736E-02 rms(broyden)= 0.55716E-02
rms(prec ) = 0.88182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.8444 2.4484 2.4484 0.9863 0.9863 1.1583 1.0241 1.0241 0.7722 0.6652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32765.20206054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.34939924
PAW double counting = 148341.76109332 -147380.98760358
entropy T*S EENTRO = 0.02542679
eigenvalues EBANDS = -9118.00892136
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99889682 eV
energy without entropy = -2429.02432361 energy(sigma->0) = -2429.00737242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.5216821E-03 (-0.4764492E-04)
number of electron 1276.0000723 magnetization
augmentation part 62.9320849 magnetization
Broyden mixing:
rms(total) = 0.30946E-02 rms(broyden)= 0.30920E-02
rms(prec ) = 0.45942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
3.2824 2.4929 2.1820 1.2640 1.2640 0.9603 0.9603 1.0334 1.0334 0.7888
0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32765.93347905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.37615612
PAW double counting = 148349.68359071 -147388.90518505
entropy T*S EENTRO = 0.02536367
eigenvalues EBANDS = -9117.30859087
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99837514 eV
energy without entropy = -2429.02373881 energy(sigma->0) = -2429.00682970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.6159329E-04 (-0.8152682E-04)
number of electron 1276.0000723 magnetization
augmentation part 62.9338743 magnetization
Broyden mixing:
rms(total) = 0.31227E-02 rms(broyden)= 0.31197E-02
rms(prec ) = 0.36300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
3.4343 2.5141 2.2958 1.1873 1.1873 0.9360 0.9360 0.9988 0.9988 0.8981
0.6675 0.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32766.01615494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.36658558
PAW double counting = 148339.70671891 -147378.92349975
entropy T*S EENTRO = 0.02539863
eigenvalues EBANDS = -9117.22113130
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99831355 eV
energy without entropy = -2429.02371217 energy(sigma->0) = -2429.00677976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.9291063E-05 (-0.1428922E-04)
number of electron 1276.0000723 magnetization
augmentation part 62.9337008 magnetization
Broyden mixing:
rms(total) = 0.26607E-02 rms(broyden)= 0.26602E-02
rms(prec ) = 0.30214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
3.5805 2.5613 2.3273 1.3605 0.9889 0.9889 1.0452 1.0452 1.0550 0.7926
0.6807 0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32766.08039177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.36715698
PAW double counting = 148343.54870558 -147382.76676185
entropy T*S EENTRO = 0.02538334
eigenvalues EBANDS = -9117.15616586
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99830426 eV
energy without entropy = -2429.02368760 energy(sigma->0) = -2429.00676537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.1299455E-04 (-0.2001430E-05)
number of electron 1276.0000723 magnetization
augmentation part 62.9335936 magnetization
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15884E-02
rms(prec ) = 0.18442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
4.2659 2.7024 2.4362 1.8084 0.9731 0.9731 1.0523 1.0523 1.0955 1.0955
1.0358 1.0358 0.7119 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32766.09946722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.36473604
PAW double counting = 148347.26902920 -147386.48732794
entropy T*S EENTRO = 0.02538341
eigenvalues EBANDS = -9117.13441408
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99829126 eV
energy without entropy = -2429.02367468 energy(sigma->0) = -2429.00675240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.6771006E-06 (-0.4695155E-05)
number of electron 1276.0000723 magnetization
augmentation part 62.9335936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.61438027
Ewald energy TEWEN = -26691.21376487
-Hartree energ DENC = -32766.03939327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.35453786
PAW double counting = 148353.27359503 -147392.49431403
entropy T*S EENTRO = 0.02536965
eigenvalues EBANDS = -9117.18185649
atomic energy EATOM = 60418.66315392
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.99829194 eV
energy without entropy = -2429.02366159 energy(sigma->0) = -2429.00674849
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4188 2 -89.2281 3 -87.6746 4 -88.6387 5 -88.9630
6 -89.3313 7 -89.3136 8 -88.9391 9 -88.1861 10 -88.9522
11 -88.7874 12 -87.5692 13 -88.5740 14 -88.6016 15 -88.0195
16 -88.4961 17 -89.3525 18 -88.3658 19 -89.4618 20 -89.0800
21 -87.3181 22 -88.7337 23 -87.7962 24 -88.5663 25 -89.0173
26 -88.1528 27 -88.5741 28 -87.9866 29 -88.7498 30 -88.1406
31 -88.1527 32 -88.6565 33 -88.6067 34 -87.6962 35 -87.7865
36 -88.1224 37 -88.5376 38 -88.3250 39 -88.2730 40 -88.4340
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9189.80503 -9230.03363 -8272.10793 -589.88411 -247.72585 -636.24095
Hartree 10482.32648 10721.07800 11562.49980 -380.91790 -141.81575 -561.57396
E(xc) -5344.55540 -5345.19798 -5344.90308 -0.28131 -0.90586 -0.34371
Local -17164.07043-17362.56037-19190.78313 957.73576 333.74487 1199.05134
n-local -908.38077 -910.83996 -916.83880 -4.29246 4.13787 -2.21898
augment 346.30667 346.99773 349.27442 1.25745 1.99655 1.04824
Kinetic 20553.33792 20549.32611 20551.26924 18.04288 47.91103 -5.98753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.2261695 -34.6157179 -64.9751109 1.6603122 -2.6571434 -6.2655642
in kB -9.6963510 -11.8913107 -22.3204739 0.5703562 -0.9127911 -2.1523682
external PRESSURE = -14.6360452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.697E+01 0.183E+00 0.417E+02 -.914E+01 0.577E+00 -.464E+02 0.220E+01 -.754E+00 0.478E+01 -.101E-03 -.894E-04 -.428E-03
0.107E+02 0.158E+02 0.749E+01 -.110E+02 -.184E+02 -.574E+01 0.258E+00 0.261E+01 -.181E+01 -.224E-03 -.243E-03 -.388E-04
-.212E+02 -.134E+02 0.304E+02 0.264E+02 0.144E+02 -.321E+02 -.519E+01 -.106E+01 0.178E+01 -.102E-03 -.224E-03 0.313E-03
0.145E+02 0.331E+02 -.168E+02 -.151E+02 -.349E+02 0.192E+02 0.630E+00 0.190E+01 -.248E+01 0.149E-03 0.440E-04 -.850E-04
0.125E+02 0.118E+02 -.343E+02 -.123E+02 -.127E+02 0.394E+02 -.228E+00 0.934E+00 -.528E+01 0.156E-03 0.427E-03 -.802E-03
-.207E+02 -.103E+02 0.264E+01 0.235E+02 0.112E+02 -.278E+01 -.298E+01 -.924E+00 0.163E+00 -.294E-04 -.483E-04 -.216E-04
0.406E+02 -.275E+02 -.542E+01 -.447E+02 0.311E+02 0.547E+01 0.413E+01 -.354E+01 -.576E-01 -.129E-03 0.488E-03 -.173E-03
-.248E+02 -.340E+02 -.241E+02 0.263E+02 0.383E+02 0.268E+02 -.152E+01 -.437E+01 -.270E+01 -.465E-04 0.143E-03 0.118E-03
-.210E+02 0.227E+02 0.126E+01 0.213E+02 -.254E+02 -.285E+01 -.259E+00 0.280E+01 0.161E+01 0.161E-03 0.367E-03 -.818E-04
-.380E+02 -.420E+02 -.146E+02 0.403E+02 0.444E+02 0.140E+02 -.228E+01 -.244E+01 0.613E+00 0.103E-03 -.334E-03 -.766E-04
0.411E+01 -.224E+02 0.569E+02 -.708E+01 0.246E+02 -.634E+02 0.299E+01 -.216E+01 0.662E+01 0.173E-03 -.936E-04 0.285E-03
-.106E+02 0.265E+02 -.178E+02 0.119E+02 -.283E+02 0.200E+02 -.132E+01 0.179E+01 -.217E+01 0.210E-05 0.754E-04 -.133E-04
0.675E+02 -.205E+02 -.787E+01 -.747E+02 0.216E+02 0.976E+01 0.728E+01 -.111E+01 -.191E+01 -.441E-03 -.170E-03 0.256E-03
-.230E+02 0.276E+01 -.115E+02 0.248E+02 -.246E+01 0.137E+02 -.183E+01 -.303E+00 -.217E+01 0.326E-05 0.257E-03 -.371E-03
0.631E+02 -.374E+02 0.425E+02 -.697E+02 0.412E+02 -.451E+02 0.662E+01 -.380E+01 0.254E+01 0.746E-04 0.215E-03 -.307E-03
0.905E+01 0.485E+01 -.194E+02 -.955E+01 -.744E+01 0.211E+02 0.500E+00 0.260E+01 -.175E+01 0.176E-04 0.623E-04 -.290E-05
0.627E+01 -.471E+02 0.411E+02 -.695E+01 0.535E+02 -.449E+02 0.687E+00 -.651E+01 0.391E+01 0.175E-03 0.461E-03 -.659E-04
0.158E+02 0.295E+02 0.172E+02 -.168E+02 -.310E+02 -.197E+02 0.964E+00 0.160E+01 0.261E+01 -.222E-04 0.363E-03 -.130E-04
0.154E+01 0.433E+02 0.519E+02 -.283E+01 -.463E+02 -.583E+02 0.133E+01 0.299E+01 0.655E+01 -.239E-03 -.301E-03 -.115E-02
0.120E+02 0.686E+01 0.218E+01 -.137E+02 -.887E+01 -.374E+01 0.171E+01 0.202E+01 0.155E+01 0.100E-03 0.908E-04 -.186E-03
0.301E+02 -.252E+02 -.276E+02 -.350E+02 0.279E+02 0.328E+02 0.498E+01 -.280E+01 -.526E+01 0.259E-03 -.260E-03 0.214E-03
0.289E+02 0.110E+02 0.180E+02 -.321E+02 -.116E+02 -.186E+02 0.315E+01 0.549E+00 0.589E+00 -.644E-04 0.713E-04 0.136E-03
0.395E+02 0.850E+02 0.743E+01 -.433E+02 -.919E+02 -.777E+01 0.381E+01 0.689E+01 0.339E+00 -.569E-03 -.733E-03 0.635E-04
0.804E+01 -.502E+01 -.231E+02 -.856E+01 0.392E+01 0.260E+02 0.533E+00 0.112E+01 -.292E+01 -.113E-03 -.643E-04 -.866E-04
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-----------------------------------------------------------------------------------------------
0.126E+03 0.902E+02 0.155E+02 0.966E-12 -.142E-12 0.183E-11 -.125E+03 -.902E+02 -.156E+02 0.139E-01 0.102E-01 -.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16404 0.82579 15.92716 -0.064190 -0.034836 0.137370
3.83553 1.28183 7.96233 -0.027288 -0.046057 -0.129477
1.09099 4.07277 1.94428 -0.080195 -0.051737 0.361092
4.31547 5.41992 5.02667 -0.021579 0.071121 -0.014247
0.85243 1.43417 8.63360 -0.066952 0.150686 -0.119164
2.91809 1.27376 15.01540 -0.054674 0.173376 -0.035996
0.12783 3.14920 11.11111 -0.017442 -0.025082 -0.129867
2.90236 3.39289 12.68844 -0.059373 0.060660 0.050973
0.95994 6.21323 16.45663 -0.078563 -0.179609 0.278636
4.49987 7.31208 7.53767 -0.058107 -0.120971 -0.072766
1.39869 10.84370 2.37500 -0.109529 0.074627 -0.015046
4.37223 9.95727 2.62007 0.039703 -0.005991 0.153696
1.69206 6.49221 8.05567 -0.128203 0.046108 -0.142262
3.53635 5.55117 14.80407 -0.085728 -0.030052 0.066494
0.33459 12.00273 10.64923 -0.045323 -0.005028 0.055448
4.24287 10.74687 12.89186 0.028883 0.067057 0.124334
1.66331 12.86190 16.75088 -0.137451 -0.066247 0.022188
3.93220 14.28673 4.60792 0.006847 0.068604 -0.032320
1.18775 15.71026 1.42737 -0.119005 0.026773 0.090945
3.44898 0.21238 3.03238 -0.195683 0.065252 -0.017365
2.23996 12.63686 8.16274 -0.037556 -0.009356 0.006360
4.26753 12.85013 15.16591 -0.095259 -0.059133 0.036269
0.67065 16.10312 10.87057 0.002370 0.143076 -0.149469
2.85817 15.24858 13.58525 0.080744 0.065677 0.081613
5.74742 1.06408 16.10206 0.002242 0.027531 -0.000060
10.73915 0.17034 6.23888 0.044943 0.166688 0.023271
7.99494 3.11143 0.32047 0.034966 0.131904 0.051499
10.71458 4.77387 2.94771 0.353502 -0.089639 0.255275
6.47180 0.26057 9.16328 0.006441 -0.084947 -0.060947
9.42388 1.30451 13.41446 0.101454 -0.102337 0.129324
8.15137 2.70896 8.20726 -0.069546 0.076699 -0.109346
9.91986 5.03566 9.45492 0.092168 -0.014414 0.057812
7.82626 5.00477 14.71618 0.093339 -0.020729 0.165974
11.87165 4.84385 5.90449 0.347300 -0.094024 -0.113079
7.49085 7.59341 16.31153 0.034512 -0.064167 0.026524
9.08835 9.76175 2.56541 0.004224 -0.069368 0.093819
7.26148 8.12412 7.73466 -0.016707 -0.123905 -0.060901
9.13871 6.05593 12.27792 0.044499 -0.188134 0.026124
8.94599 10.92016 13.92561 0.094196 0.060883 -0.064287
10.30848 14.49693 16.72443 0.039310 -0.102349 0.015624
10.72367 12.70418 8.25029 0.031103 -0.142163 -0.106564
7.36809 14.80234 3.38618 0.020730 0.083889 -0.018011
6.99836 12.24332 8.34655 0.014823 0.161956 -0.025717
11.34666 11.81654 15.57956 0.124430 -0.080606 0.137104
6.87438 14.26882 10.86067 0.021617 -0.068728 -0.041566
9.46212 15.08640 12.35959 0.113465 -0.069515 0.002754
15.45302 0.82818 6.13799 -0.044461 0.084298 -0.129531
13.51931 4.96762 1.73444 0.110325 -0.362109 0.158933
15.70298 5.30469 4.10333 -0.219590 -0.284940 0.359450
11.66788 0.94719 9.14662 0.033309 0.058476 -0.180412
13.93987 1.11733 15.03415 0.013218 0.092768 -0.022355
12.82877 3.77440 9.59544 0.158381 0.141659 -0.062750
14.51983 4.95339 11.90776 -0.029800 -0.071753 0.031475
13.15184 6.51233 15.65031 0.072357 0.101709 0.239555
0.08255 7.83677 5.74134 -0.117571 -0.218145 -0.182635
12.07202 9.05910 3.10783 0.039673 -0.120311 0.133722
16.41092 10.72277 4.90092 0.063596 -0.022766 -0.054770
14.68482 8.74059 7.81052 0.068847 -0.119091 -0.152837
14.93940 7.63344 13.17219 -0.099927 -0.116467 0.151082
12.14335 8.11181 9.38144 0.046767 -0.065237 -0.236961
15.04124 10.72529 12.57334 0.112817 -0.008445 0.116350
13.11104 11.23770 1.30670 -0.067987 -0.106459 0.114534
16.26372 13.33967 6.50516 -0.077869 0.009168 -0.226717
13.41682 13.86429 2.81538 -0.009179 -0.088768 0.014196
16.00580 15.23907 3.95413 0.020795 0.055749 -0.031991
13.70080 12.36017 7.64319 -0.022568 -0.074637 -0.033757
15.88272 12.48466 15.01636 -0.066159 -0.073061 0.017997
12.17933 15.31787 11.05492 0.062580 0.205855 0.055578
13.82714 14.59788 15.02921 -0.039459 -0.010675 0.072568
0.14446 16.62480 0.57469 0.055719 0.007770 -0.104837
4.55962 2.69209 7.46726 -0.071079 0.057249 -0.069699
4.77618 6.09984 6.45844 -0.036350 0.051093 -0.008108
3.05063 6.26195 4.38238 0.056182 0.021466 0.107086
2.47700 1.69040 8.76577 0.033696 -0.055543 -0.015138
0.51804 16.66712 9.29691 0.022690 -0.126471 0.221176
2.91362 1.99668 13.55134 0.005757 -0.057447 0.132944
0.10550 2.60660 9.55636 0.044478 -0.017969 0.141294
2.66401 4.61502 13.75849 0.053218 -0.038477 -0.043305
1.63131 3.41944 11.64362 0.043024 -0.012658 0.047644
1.58251 1.69675 15.85800 0.114672 -0.045503 -0.091791
0.92337 5.55297 1.21111 0.019197 0.153690 -0.281115
2.96648 10.85371 2.74793 -0.001984 -0.007382 -0.020383
3.23202 6.92963 8.49050 0.107927 0.043965 -0.064379
1.36631 7.15915 6.53221 0.057487 -0.023141 0.183570
4.59744 11.47262 14.33057 -0.037253 -0.009984 -0.121454
5.44892 9.70239 12.46313 -0.007437 0.028282 0.001521
2.48727 6.25782 15.84755 0.134368 -0.027135 -0.128366
1.08412 11.79298 1.07785 0.065928 0.015004 0.011732
4.21311 15.55611 3.57564 -0.001751 -0.086739 0.063590
1.55784 14.35590 0.62449 -0.005130 -0.004414 0.008395
3.57537 0.24993 6.71630 0.000752 0.090530 0.103961
2.46371 0.82229 4.24770 0.098850 -0.077213 -0.077353
2.55931 16.56841 1.69611 0.093269 0.004996 0.144790
3.50577 13.85157 14.11952 0.019871 0.016983 0.008978
2.94958 16.34059 14.82603 0.022078 -0.114361 -0.160586
5.59028 13.97996 11.85015 0.052863 0.022740 -0.082510
3.68085 15.79325 12.28557 -0.079051 -0.032412 0.096185
3.20904 12.50327 16.39351 0.094313 0.040636 -0.139120
0.78094 12.77223 15.37235 0.090653 0.011112 0.132246
5.74564 0.14433 0.73361 0.095820 0.008014 0.014047
6.75267 2.31905 16.36218 -0.008233 -0.049903 0.002530
11.33626 4.36931 4.42180 -0.211178 0.075299 -0.169486
11.95499 5.37661 2.03639 -0.123003 0.076467 0.032883
9.41406 15.97194 6.78175 -0.076585 -0.010456 0.037174
4.86436 0.57198 8.99863 -0.026108 0.000178 -0.057974
6.69074 15.77195 10.28652 -0.005800 0.006146 -0.037105
9.68223 5.07676 11.07367 -0.044163 0.063504 -0.059148
11.41001 4.42315 9.16658 -0.095598 0.033951 0.120966
8.78589 4.12139 8.74473 -0.048278 -0.039136 0.056023
4.24073 1.73366 15.89283 -0.012425 -0.055870 -0.060592
8.45331 4.32359 16.08052 -0.088923 0.016769 -0.135552
7.28642 6.50576 15.06595 0.013587 0.007599 0.034436
10.50967 8.92798 2.63851 -0.047133 0.056038 0.004600
9.31629 11.22663 1.84309 0.046559 0.022718 -0.035690
5.85963 7.53859 8.42401 0.030452 0.028354 -0.045466
7.15449 2.98907 6.92778 0.108505 -0.044363 0.170236
8.36404 8.47508 8.92135 -0.065079 0.110943 0.129566
10.27337 10.78533 14.91636 -0.065607 0.024839 -0.067002
9.34021 11.53048 12.43981 -0.035212 -0.056400 0.144907
9.04602 5.10949 13.62945 -0.034527 0.082067 -0.118149
4.63531 4.67104 15.64976 -0.022776 0.079292 -0.089469
8.93354 15.34780 16.32303 -0.097621 -0.012472 0.099369
12.96066 13.06545 4.17454 0.041078 0.088858 -0.132381
7.33610 15.53212 1.84582 -0.022961 -0.035889 0.100305
9.83106 14.03110 8.51810 -0.071516 0.156063 -0.096841
6.97895 13.12122 6.94961 0.005083 -0.090570 0.165514
5.69512 11.23890 8.50127 -0.015082 -0.102374 -0.091753
12.76495 11.82912 14.79542 -0.037324 -0.010881 -0.120864
6.94075 13.14401 9.70479 -0.008763 0.031891 0.003942
9.03700 16.65758 12.48834 0.001914 0.054093 0.030432
10.63243 14.85185 11.25542 -0.107648 0.011533 0.087633
8.19986 14.17905 11.81135 -0.057597 0.016621 -0.055828
10.61331 13.27447 15.66304 -0.042770 0.090185 0.073517
12.22448 14.89357 2.34596 0.017178 0.040138 -0.038326
13.62279 3.37807 1.30582 0.079643 0.196160 -0.009242
14.38817 5.17963 3.12210 -0.023797 0.097420 -0.152170
11.49728 0.92305 7.51863 -0.044472 -0.106480 0.128810
12.31020 16.22274 9.68902 -0.025658 -0.082198 0.122861
13.94818 1.47131 13.38410 0.023727 -0.038669 0.097670
12.70442 2.14529 9.59543 -0.045482 -0.080575 0.007911
14.38546 6.58498 11.99340 0.016144 0.073783 0.084508
15.92726 4.53188 11.13622 -0.014295 -0.020140 0.029155
13.26831 4.29774 11.09040 -0.017289 -0.035083 -0.103519
12.52218 1.57742 15.67456 -0.053878 -0.053835 -0.113516
10.01705 0.81580 14.90077 -0.118762 0.009885 -0.161582
0.51748 9.38999 5.44080 0.006219 0.149771 0.002867
16.35594 11.72422 6.18141 0.033355 0.028221 -0.058114
0.53126 11.41454 3.65297 -0.001484 -0.062322 0.035568
15.46340 7.75097 6.73730 -0.025971 0.142921 0.121549
10.91903 6.07600 6.39746 -0.187129 0.245071 0.198274
13.94557 4.25044 8.48045 -0.113894 -0.046644 0.179191
14.54115 9.18477 12.77800 0.006641 0.045098 -0.029064
13.61042 7.85412 8.66410 -0.074785 0.066039 0.075603
15.82839 11.25837 13.92081 -0.050644 0.013218 -0.111881
16.05919 10.79363 11.29918 0.002851 0.060755 0.049191
13.67925 11.62116 12.33918 -0.011346 0.050216 -0.025284
14.21753 7.24859 14.58213 0.074718 0.021615 -0.238556
12.60008 10.60594 2.76210 0.057586 0.109772 -0.166290
16.31631 14.09275 5.05052 0.005417 -0.061273 0.174962
13.71310 12.72272 1.66164 -0.025494 0.090588 0.104861
15.84368 16.67507 4.70856 -0.007587 -0.048876 0.114860
0.58433 15.37734 2.91568 0.018462 0.008930 -0.095720
14.71685 14.81325 3.05994 0.024437 -0.046391 0.050673
14.78573 13.51445 7.21640 0.058170 0.009702 -0.002545
12.38104 13.05235 8.36529 0.023568 -0.001989 0.015132
11.06825 8.22331 8.09325 0.059385 0.073952 0.245308
15.17746 13.83901 14.41818 0.004939 -0.019667 0.016411
13.09427 13.95266 10.85506 -0.028403 -0.084232 -0.179027
14.18216 16.18633 15.20574 0.002282 -0.046470 -0.046335
12.54105 16.13257 12.40839 -0.055791 -0.124975 -0.212470
11.73754 11.36717 0.37107 -0.023764 0.061980 -0.158192
2.90356 3.62091 1.94656 0.027708 -0.097247 -0.049238
5.71922 5.27090 3.83391 -0.038919 -0.043390 -0.017026
0.40577 1.47409 6.82496 0.058612 -0.040206 0.137653
4.45757 3.53318 11.69732 0.011998 -0.003784 -0.011721
15.38340 1.96013 15.84196 -0.021787 0.025437 0.022475
4.01285 8.37235 1.69252 -0.059386 -0.027329 -0.086956
0.32630 7.95174 16.59834 -0.049623 0.059879 0.076927
4.87885 9.56148 4.37715 -0.046167 0.032323 -0.093340
5.58672 11.08890 1.78007 -0.031503 0.051932 -0.095852
1.62281 4.67349 7.75825 0.082598 -0.073844 -0.018989
4.38047 6.85779 13.79301 0.008706 0.022690 -0.010411
0.61879 7.07558 9.44737 0.072424 -0.055768 0.044399
2.57230 9.95806 13.00537 -0.031172 -0.081834 -0.024864
0.10364 7.48407 13.21308 0.058590 0.054727 -0.077848
3.03577 11.73540 6.70491 -0.050902 -0.035663 -0.067529
0.95898 13.90050 7.58204 -0.004410 0.074689 0.045650
1.39196 11.34964 9.27197 0.021514 -0.025476 -0.057880
3.54462 13.58887 9.11194 0.004101 0.072473 0.014391
10.15181 1.35361 4.92712 -0.022352 -0.072734 -0.022647
9.33281 5.98796 3.09201 -0.065602 0.051205 -0.076671
10.71009 2.36782 12.64322 -0.021799 0.080026 -0.048656
7.34687 1.81588 9.64183 0.054851 0.034898 0.027028
6.21975 0.09638 14.60041 -0.002010 0.062330 0.002945
8.39684 10.01447 4.27265 0.077111 0.012531 -0.067249
10.44336 11.92576 6.57436 0.041785 0.091719 0.077367
7.93968 6.92059 6.51273 -0.059423 0.045218 -0.016426
7.99236 9.21318 10.12128 0.000872 -0.089062 -0.087290
10.28498 7.46816 12.61523 -0.013952 0.111878 0.058258
12.09721 9.63188 10.42644 0.049969 0.070142 0.133119
6.79498 0.15465 1.68391 -0.098145 0.023098 -0.015896
6.50443 9.11171 15.88491 0.011367 0.034784 -0.115470
9.01475 14.05324 3.74893 0.020846 -0.056223 0.081407
11.88816 15.57552 5.56563 0.063663 -0.115049 -0.009083
5.82888 13.54846 15.85220 0.041840 0.031304 -0.016303
13.04620 2.26321 1.98293 -0.123019 0.023806 -0.011338
14.28635 2.17473 5.60294 0.043432 0.031334 0.014068
16.35756 7.05350 4.10722 0.137954 0.141880 0.057680
0.39822 4.10730 3.70171 0.141858 0.080019 -0.294984
14.68820 16.49811 7.48676 -0.004426 0.013872 0.070988
14.21311 5.97281 0.35000 -0.061106 -0.009060 -0.082187
11.88205 7.78653 16.14416 -0.054934 -0.049458 -0.071248
12.32418 8.72496 4.90585 -0.043340 0.073372 -0.106112
12.30312 5.03690 14.89528 -0.084870 -0.062387 -0.139134
15.65699 15.84502 11.55752 -0.066120 -0.061753 0.113452
14.38214 10.10348 0.58586 -0.013769 0.000932 -0.115450
3.82485 4.03561 5.37075 0.012837 -0.002575 0.020002
1.42704 0.44862 11.64664 -0.012995 -0.019592 -0.025601
10.25638 3.50110 2.32074 -0.023505 0.020525 0.018758
6.94949 16.39295 7.84508 -0.022469 0.025846 0.101213
6.73928 4.20211 14.13321 0.003733 -0.006011 -0.002800
8.94542 7.89885 16.42959 -0.025306 -0.010591 -0.013288
6.87442 9.39278 7.03574 0.022488 0.013256 0.032747
6.31334 13.75206 3.43961 -0.010632 0.000513 -0.021350
8.25273 11.47807 8.29981 -0.003088 0.007447 -0.004352
9.83093 14.53191 13.67589 -0.023439 0.032447 -0.107785
14.56611 4.37385 13.27115 -0.003040 0.041395 -0.111299
15.66920 9.35979 8.73134 -0.019827 -0.010092 -0.024210
4.09775 3.25008 6.80202 0.060464 -0.079164 0.098263
4.43307 15.20375 12.01738 0.003480 -0.009033 0.015984
8.57027 16.42938 6.96083 0.067988 -0.026387 -0.017924
10.13556 11.31044 1.30164 -0.070573 -0.028073 0.046597
6.18166 2.93187 7.11140 -0.027853 0.000374 -0.005063
4.47327 3.72882 15.85442 -0.018809 -0.020667 0.013030
12.79984 12.11337 3.99570 -0.008646 -0.029314 -0.019529
9.65730 14.71258 7.80692 0.029472 -0.087077 0.098424
12.88164 11.77469 13.80140 -0.036229 0.008693 0.186861
14.80901 1.71727 12.99425 -0.041697 -0.000385 0.048366
11.11454 6.78199 7.07262 0.019582 -0.217506 -0.235624
14.86387 4.00123 8.68571 0.022751 0.009438 -0.001319
0.18984 16.56953 14.77118 0.010853 0.014127 0.051059
16.15547 2.14948 12.00013 0.016244 0.016833 -0.043869
0.16099 5.32831 15.55513 0.027257 0.029468 0.021265
0.92344 9.47978 2.07544 0.013263 0.018014 0.007727
16.08300 13.05473 10.14447 0.017580 -0.008414 0.002707
4.27957 11.77130 11.79494 -0.000913 -0.024023 0.050935
2.56464 14.40973 5.17289 0.023141 0.001473 -0.011891
1.52682 0.54422 4.22241 -0.009997 0.017624 -0.010404
1.43628 14.83973 10.78835 0.005779 -0.029347 -0.007172
9.14618 2.19575 0.52449 -0.012649 -0.011217 -0.012704
9.26076 1.90518 7.66285 -0.002034 -0.015004 0.018672
7.02864 6.95178 0.82290 0.017172 0.031418 -0.084411
8.17044 8.91878 1.74288 0.006422 0.031527 0.044366
7.75989 6.51287 11.91911 -0.005255 0.007453 0.015260
8.48757 9.52786 13.73042 0.002204 0.010494 -0.004042
11.41803 15.47717 16.59149 -0.003623 -0.005394 0.009932
8.25897 15.30378 0.29203 0.085245 0.008692 -0.106280
7.03499 15.88925 4.36103 -0.001006 -0.028103 -0.057187
10.35933 1.17834 9.79417 0.001448 -0.005969 -0.021541
15.22173 12.12507 16.27486 0.038856 0.014240 -0.097474
12.69309 14.42150 14.10812 0.034140 0.005777 0.045443
3.48964 4.51895 1.70581 0.028496 -0.013420 -0.002975
5.41440 4.74037 2.91745 0.014359 0.044399 0.117103
5.34448 3.55063 12.35107 -0.041720 0.002982 -0.046350
0.04883 8.15976 0.87997 0.031101 -0.034562 -0.158962
6.59779 10.67108 1.70788 -0.007839 -0.016127 0.007954
0.57685 4.35462 7.65835 0.002718 0.015730 -0.010113
5.19785 6.42373 13.19689 -0.032797 0.013536 0.052970
0.67790 8.16349 9.58654 0.002454 -0.003995 -0.002091
0.49325 7.72658 12.21011 -0.046545 -0.020182 0.128731
2.40722 11.70715 5.80116 0.040324 0.014060 0.127328
4.04644 14.30440 8.43763 -0.027537 -0.036311 0.051636
9.35291 2.02452 5.27380 0.021749 -0.007982 -0.004065
8.48517 5.50780 3.60003 0.017277 -0.008253 -0.031067
6.21862 0.73338 13.70151 -0.003372 -0.046808 0.114174
10.72704 10.86330 6.60130 -0.005411 -0.002773 -0.009229
11.07377 9.96327 10.65369 0.011662 -0.008869 -0.024932
7.61751 0.80904 1.34772 0.001647 0.003779 0.027322
6.91834 10.00170 16.37710 -0.002878 -0.024924 -0.026135
12.23999 14.88502 6.34679 -0.038389 0.053871 -0.065678
6.36873 12.80233 16.45174 -0.021137 0.010000 -0.038961
15.37976 15.78048 7.93605 -0.014804 0.007856 -0.027900
11.22272 7.38201 0.16509 0.043335 0.035560 -0.082556
11.40509 4.79819 15.48846 0.038734 0.024415 -0.011033
15.04832 0.05681 11.35288 0.021127 -0.000436 0.000662
14.20900 9.08993 0.97143 0.002035 0.013477 -0.016295
3.11484 2.85450 1.18538 0.039941 0.057262 0.074900
6.11748 6.25172 3.53756 0.008531 -0.014171 0.014251
4.46512 4.43770 11.06869 -0.008865 -0.035483 0.047340
16.11711 8.10954 15.97453 0.038987 -0.007047 0.047006
5.23425 11.30729 0.76150 0.032114 -0.014035 0.134733
2.13833 4.41876 6.81656 -0.058498 0.032667 0.116245
4.79387 7.64489 14.43823 -0.011046 -0.035467 -0.048243
16.24600 6.78239 9.34885 0.004156 0.001243 -0.009492
0.43010 6.46457 13.46291 -0.007467 -0.004115 -0.006413
3.25043 10.69154 6.97904 -0.015281 0.021386 -0.011064
4.29898 12.89926 9.50753 -0.020998 -0.010983 -0.021581
10.96383 1.97672 4.53159 -0.008247 0.019639 0.034934
8.99818 6.33200 2.09886 0.019489 -0.034686 0.135180
5.52113 15.95180 14.42604 0.005444 -0.003101 0.011558
11.02298 12.42800 5.78302 -0.035517 -0.038950 0.080533
12.60818 10.47932 9.94623 -0.010156 -0.039450 0.006734
6.40486 0.51676 2.65347 0.016042 -0.017573 -0.125245
6.53988 9.28896 14.79723 -0.010473 -0.021038 0.179436
11.40117 14.97931 4.78538 0.004410 0.049345 0.082169
5.62799 14.41426 16.50080 0.004357 -0.032133 -0.043025
13.76928 15.97689 7.21808 0.001203 0.009476 -0.001450
11.26411 8.06451 15.27635 0.029375 -0.003469 0.116339
12.92913 4.13645 14.89281 0.008387 -0.008390 0.009667
15.16417 14.99496 11.06690 0.018391 0.014817 0.029570
14.35100 10.06689 16.24927 0.003294 0.003244 0.181520
3.22079 3.23982 2.93015 -0.037341 0.046859 -0.131140
6.51947 4.69009 4.31983 -0.006037 0.021799 -0.037519
4.53058 2.65582 11.03497 -0.010546 0.039947 0.049849
1.09306 8.68149 16.30218 0.001620 0.005622 0.005089
5.65131 12.04288 2.32633 -0.014498 -0.051570 -0.033249
2.08688 4.10610 8.57683 -0.032263 0.052007 -0.087844
3.63350 7.28892 13.10715 0.038461 -0.022322 0.062133
1.00444 6.59335 10.36339 -0.033266 0.043875 -0.115953
0.55613 8.18313 13.92819 -0.036126 -0.040794 -0.047822
4.00043 12.18813 6.42972 -0.017598 0.019030 0.040797
3.12356 14.16977 9.94682 0.014246 -0.040906 -0.087107
9.75329 0.75467 4.08804 0.033296 0.034621 0.092180
9.63756 6.86047 3.68292 -0.012227 -0.027759 -0.033602
7.21995 16.34081 14.72222 0.000905 -0.006743 -0.005989
9.37939 11.99455 6.31738 0.001492 -0.002639 0.006593
12.59828 9.44728 11.38931 -0.041867 0.002188 -0.134812
5.45383 9.02431 16.18954 0.006040 0.007834 -0.013988
12.77263 16.04114 5.10742 -0.028943 0.001845 0.027143
6.49034 13.86117 15.02931 -0.036056 -0.023068 0.086716
14.44394 0.54117 8.28568 0.013537 -0.025459 -0.087861
12.33898 8.70636 16.52588 -0.015586 -0.023943 -0.024856
11.96513 5.22249 13.86228 0.042904 0.004417 0.125395
15.66539 15.65187 12.64339 0.020222 0.027228 -0.165426
15.38696 10.41812 0.89527 -0.007119 0.001000 -0.013171
7.52413 3.67560 1.62103 0.014227 -0.042226 -0.106999
8.14111 2.03341 13.59517 -0.012193 0.004225 -0.000573
12.85571 8.10537 2.27956 -0.020664 0.028794 0.035519
13.98059 9.76145 7.00551 0.000956 -0.017817 0.038446
1.15901 0.77089 6.42746 -0.001155 -0.003691 0.018752
15.67052 2.85638 15.26406 -0.011126 -0.030049 0.047457
3.32987 7.73260 2.27364 0.004016 0.031488 -0.020018
5.69753 8.82945 4.41334 -0.003906 -0.000716 0.003173
2.29472 9.43093 12.07719 0.031296 0.040868 0.120173
0.54274 14.38310 8.48115 0.027572 -0.040214 -0.101950
0.75488 10.73850 8.60642 0.021528 0.022157 0.059504
10.31476 2.84179 11.73257 0.021190 -0.043081 0.111595
8.14617 1.56790 10.36339 -0.042217 0.016409 -0.066139
8.03930 9.06156 4.68634 0.009181 0.014677 -0.021655
7.27083 6.91779 5.63564 0.047250 0.005167 0.104180
10.20101 8.26586 11.86426 0.000031 -0.059605 0.057781
9.15917 13.10507 3.21088 -0.004834 0.018077 0.026266
12.49324 15.59382 1.72445 -0.018311 -0.056266 0.075473
14.14034 2.90399 6.41628 0.004898 -0.038636 -0.108694
15.56344 7.69952 3.68928 0.005035 0.000132 0.013777
1.21675 4.34980 4.40400 -0.030504 -0.013193 -0.071384
15.03491 5.36912 16.69086 -0.017095 0.007787 0.032980
11.79682 7.80831 5.20081 -0.001657 -0.016725 -0.007897
0.66890 2.45350 6.39766 -0.025594 -0.011286 0.014682
15.09211 2.32323 0.08017 -0.004580 -0.015578 -0.111575
4.93307 7.79026 1.53040 0.012890 0.013959 0.012754
4.01374 9.13289 4.90057 0.021471 -0.004493 -0.028956
2.55215 9.23751 13.83924 0.006932 0.050873 -0.088326
1.51653 14.69048 7.05106 -0.015457 -0.017184 0.034322
2.17223 10.68295 9.67906 -0.015125 0.005532 -0.011067
10.97675 3.17810 13.33774 -0.019781 -0.042713 -0.045774
6.64149 2.48733 10.15969 0.019603 -0.018636 -0.036054
9.17622 10.40314 4.94344 -0.043759 -0.020401 -0.059239
7.95609 5.90012 6.92204 0.018152 0.026321 -0.018297
10.03371 7.90585 13.59524 0.028034 -0.038818 -0.131402
9.83895 14.72887 3.48664 -0.006705 -0.002234 0.006379
12.09946 1.98772 1.49132 0.040155 -0.005023 0.088466
14.63380 2.70415 4.70325 -0.028330 -0.051871 0.123713
0.53509 7.13178 3.41645 -0.038392 0.015177 0.062106
0.08038 3.07457 3.92162 -0.024618 0.022966 -0.000975
14.68153 6.86139 0.80252 -0.018087 -0.001432 -0.041388
13.39446 8.57383 5.10268 -0.009303 -0.011282 -0.009386
10.09999 13.91978 1.30388 0.005431 0.032598 -0.103873
13.74092 1.41210 1.89992 0.029262 -0.011395 0.061353
11.63728 1.24568 15.36153 0.091547 0.028052 0.041294
15.21507 4.97910 5.49250 0.176340 0.097827 -0.230795
13.30464 1.73535 5.37599 0.008972 0.018710 0.003943
15.04468 10.35695 4.45898 0.008729 0.030258 0.012961
11.97255 9.53936 5.55438 0.007802 -0.024791 -0.056839
1.15323 12.58557 11.75878 -0.013052 -0.026326 -0.077083
1.80660 10.71974 13.21290 0.004615 -0.004526 -0.001016
9.78659 6.37027 8.88761 -0.008503 -0.009588 0.036699
11.62160 1.81540 12.39373 -0.008630 -0.010589 0.021333
12.86910 2.46843 3.05467 0.037175 -0.030797 -0.142739
9.52130 0.14502 15.43610 0.025766 0.045175 -0.045317
5.34068 8.76858 12.71676 0.002014 0.005316 0.006058
7.01176 9.69597 10.01063 0.001040 -0.021458 -0.002809
8.94464 12.38753 12.17395 0.010715 -0.021983 0.029984
5.65529 10.52587 7.83332 0.001854 0.094769 0.087598
8.75070 9.98238 10.31405 0.011541 -0.016818 -0.003408
7.93973 8.51991 10.97289 0.011930 0.019724 -0.092111
7.92276 11.77610 14.58475 0.019582 -0.010234 -0.023783
11.33115 7.13506 12.64192 0.007975 -0.013243 -0.001538
4.18514 8.56881 6.82714 0.014774 -0.007989 0.033064
3.55974 8.54660 0.70152 0.030118 0.005740 0.110461
11.74581 3.63010 6.74832 -0.070997 0.049016 -0.062489
8.95001 7.16357 6.16551 0.012640 -0.017254 0.023469
10.43786 11.79922 9.39314 0.012139 0.030652 -0.067131
9.05000 13.86191 4.83683 -0.018906 0.019803 -0.158660
13.29355 5.29511 5.80860 -0.238060 -0.037736 0.023958
7.56159 10.72694 4.27533 -0.005967 0.006915 -0.000168
5.19520 10.46002 4.92913 -0.012953 -0.049142 -0.045820
4.07452 13.00878 3.87172 0.000468 0.020487 0.022679
4.44628 1.25663 2.78610 -0.004868 -0.012017 -0.003538
3.17972 0.56007 5.86202 0.024550 0.002715 0.062595
14.32441 11.48913 8.68196 -0.012051 0.036305 -0.044440
10.12446 8.36592 8.36722 0.045906 0.008955 -0.018007
4.92186 14.36005 5.73063 -0.032887 -0.002605 -0.060699
6.16145 13.57202 6.66437 -0.001264 0.002193 0.011359
11.87349 6.89247 10.18033 -0.004188 0.017943 -0.016684
13.62041 12.46835 11.82453 0.001102 -0.037679 0.033823
13.24605 11.60932 6.44931 0.027094 0.044540 0.069646
12.89566 13.56063 9.95681 0.030763 0.066881 0.148433
0.26614 3.08763 1.18942 0.037643 0.009196 -0.010171
2.43157 6.60402 5.07049 0.014569 -0.030644 -0.061813
1.42970 15.02875 13.28214 0.000000 0.007776 -0.010983
5.13124 13.11521 11.78906 0.005110 -0.010454 0.006238
13.56469 14.08177 16.39777 0.020911 0.025767 -0.103588
13.19569 0.18131 12.53989 0.023538 0.032612 0.019531
-----------------------------------------------------------------------------------
total drift: 0.124831 0.008090 -0.063638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2428.9982919385 eV
energy without entropy= -2429.0236615877 energy(sigma->0) = -2429.00674849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1835179E+00 (-0.3872872E+01)
number of electron 1276.0000757 magnetization
augmentation part 63.0327169 magnetization
free energy = -0.242881477338E+04 energy without entropy= -0.242884125289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.8162515E-01 (-0.1383458E+00)
number of electron 1276.0000757 magnetization
augmentation part 63.0419148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
0.9902
free energy = -0.242889639853E+04 energy without entropy= -0.242892685063E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.2962713E-01 (-0.9511879E-02)
number of electron 1276.0000757 magnetization
augmentation part 63.0243702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
0.9602 1.3612
free energy = -0.242886677140E+04 energy without entropy= -0.242889956048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1116424E-01 (-0.5777168E-02)
number of electron 1276.0000756 magnetization
augmentation part 63.0336005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
1.9622 0.9708 0.6071
free energy = -0.242885560716E+04 energy without entropy= -0.242889744463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.6360628E-02 (-0.2517036E-02)
number of electron 1276.0000756 magnetization
augmentation part 63.0285911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.0273 0.9483 0.9483 0.5008
free energy = -0.242884924653E+04 energy without entropy= -0.242890727671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.3263715E-02 (-0.9488525E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0265136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
2.0238 0.9696 0.9696 0.5163 0.2033
free energy = -0.242884598282E+04 energy without entropy= -0.242892303210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.4151531E-02 (-0.2196361E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0274559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
2.0886 0.8438 1.1028 1.1028 0.5441 0.3931
free energy = -0.242885013435E+04 energy without entropy= -0.242890582054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.2464654E-02 (-0.4245769E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0268583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
1.3291 2.2066 1.1147 1.1147 0.6738 0.6738 0.5192
free energy = -0.242885259900E+04 energy without entropy= -0.242889317710E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.2939457E-02 (-0.3204149E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0273263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
1.5314 2.1587 1.0904 1.0904 0.8211 0.8211 0.5393 0.4411
free energy = -0.242885553846E+04 energy without entropy= -0.242888652641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3161953E-02 (-0.3624545E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0271508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.1594 1.3439 1.0808 1.0808 0.9179 0.9179 0.5554 0.4778 0.4894
free energy = -0.242885870041E+04 energy without entropy= -0.242888621593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.7970071E-03 (-0.1764849E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0273671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
2.1639 1.2660 1.2660 1.1002 1.1002 1.0025 1.0025 0.5760 0.4924 0.2502
free energy = -0.242885790341E+04 energy without entropy= -0.242888620043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) : 0.2411648E-02 (-0.5186598E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0275715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.9728 1.9728 2.2298 1.2573 1.2573 0.9849 0.9849 0.5972 0.5972 0.5357
0.4111
free energy = -0.242885549176E+04 energy without entropy= -0.242888679252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.1448929E-01 (-0.7256288E-03)
number of electron 1276.0000755 magnetization
augmentation part 63.0251244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
1.7389 1.7389 2.2657 1.2952 1.2952 0.9327 0.9327 0.6620 0.6620 0.5273
0.3948 0.3533
free energy = -0.242884100247E+04 energy without entropy= -0.242893194956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.6703208E-02 (-0.8099297E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0271315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
1.8160 2.4070 1.2192 1.2192 1.4486 1.4486 0.7748 0.7748 0.8461 0.8461
0.6511 0.5124 0.3954
free energy = -0.242884770568E+04 energy without entropy= -0.242890740238E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.8638749E-02 (-0.8091571E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0277540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
1.8596 2.5968 1.2781 1.2781 1.9366 1.0095 1.0095 1.0653 0.7054 0.7054
0.6891 0.6891 0.5144 0.3977
free energy = -0.242885634443E+04 energy without entropy= -0.242888449171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2425157E-02 (-0.1241629E-02)
number of electron 1276.0000756 magnetization
augmentation part 63.0278453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
1.9216 2.6246 1.2571 1.2571 1.8754 1.1288 1.1288 1.0995 0.6846 0.6846
0.6759 0.6759 0.5110 0.4001 0.2211
free energy = -0.242885876958E+04 energy without entropy= -0.242888595595E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.3175583E-02 (-0.6417384E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0274340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.0360 2.8644 1.9441 1.1575 1.1575 1.3676 1.3676 1.0463 0.7990 0.7990
0.8075 0.8075 0.5350 0.5350 0.5168 0.3955
free energy = -0.242886194517E+04 energy without entropy= -0.242888769944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6650864E-02 (-0.1859822E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0273320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.0843 2.6814 1.0923 1.0923 1.7251 1.6017 1.6017 1.2442 1.0232 1.0232
0.8401 0.5810 0.5810 0.6738 0.5154 0.5154 0.3960
free energy = -0.242886859603E+04 energy without entropy= -0.242889323250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.8528445E-02 (-0.4897127E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0267914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.0553 2.6799 1.9978 1.9978 1.1215 1.1215 1.1705 1.1705 0.9615 0.9615
0.8903 0.5769 0.5769 0.6428 0.6428 0.5194 0.3956 0.4912
free energy = -0.242887712448E+04 energy without entropy= -0.242890134089E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.3592056E-02 (-0.3262206E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0269562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.0516 2.6782 1.9986 1.9986 1.1217 1.1217 0.5631 1.1704 1.1704 0.9571
0.9571 0.8872 0.6468 0.6468 0.5768 0.5768 0.5193 0.3956 0.0478
free energy = -0.242887353242E+04 energy without entropy= -0.242889788935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5901600E-03 (-0.2748127E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0269560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.0520 2.6897 1.9837 1.9837 1.1219 1.1219 0.5417 1.1751 1.1751 0.9585
0.9585 0.8863 0.6468 0.6468 0.5766 0.5766 0.5192 0.3955 0.0615 0.0934
free energy = -0.242887294226E+04 energy without entropy= -0.242889732636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.2022006E-03 (-0.2557760E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0269667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.0515 2.6898 1.9831 1.9831 1.1217 1.1217 0.5651 1.1751 1.1751 0.9586
0.9586 0.8863 0.6469 0.6469 0.5764 0.5764 0.5192 0.3955 0.1166 0.1166
0.1298
free energy = -0.242887274006E+04 energy without entropy= -0.242889713416E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) :-0.4627078E-03 (-0.2657774E-06)
number of electron 1276.0000756 magnetization
augmentation part 63.0269520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.0524 2.6890 1.9834 1.9834 1.1221 1.1221 1.1754 1.1754 0.9585 0.9585
0.8861 0.6470 0.6470 0.5765 0.5765 0.5192 0.4751 0.3955 0.3101 0.1804
0.1804 0.1736
free energy = -0.242887320277E+04 energy without entropy= -0.242889757584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) : 0.4096189E-02 (-0.2218769E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0271567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.2138 2.2138 2.8038 1.9882 1.9882 1.0755 1.0755 0.8215 0.8215 1.1056
1.1056 0.9384 0.9384 0.9108 0.6573 0.6573 0.5945 0.5945 0.5168 0.4919
0.4919 0.3883 0.3883
free energy = -0.242886910658E+04 energy without entropy= -0.242889371793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.4159072E-02 (-0.1132268E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0272722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
2.8050 1.8516 1.8516 1.9303 1.9303 1.0927 1.0927 0.6299 0.7562 0.7562
1.1277 1.1277 0.9306 0.9306 0.8879 0.6664 0.6664 0.6129 0.6129 0.4916
0.4916 0.5158 0.3970 0.3970
free energy = -0.242886494751E+04 energy without entropy= -0.242889000351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1812887E-02 (-0.6093811E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0271126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.2537 2.2537 2.8049 1.9357 1.9357 1.0706 1.0706 0.8013 0.8013 1.1327
1.1327 0.9260 0.9260 0.8927 0.5003 0.5003 0.6804 0.6804 0.6017 0.6017
0.4782 0.4782 0.5160 0.3976 0.3976
free energy = -0.242886676039E+04 energy without entropy= -0.242889159563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1146522E-02 (-0.4876100E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0272093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.2645 2.2645 2.8054 1.9351 1.9351 1.0696 1.0696 0.8058 0.8058 1.1330
1.1330 0.9263 0.9263 0.8931 0.5154 0.5154 0.6799 0.6799 0.6019 0.6019
0.5160 0.4787 0.4787 0.3975 0.3975 0.0250
free energy = -0.242886561387E+04 energy without entropy= -0.242889058981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1372540E-02 (-0.1618487E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0271860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.8181 2.3295 2.7827 1.7777 1.7777 1.2416 1.2416 1.0584 1.0584 1.2035
1.2035 0.8013 0.8013 0.9211 0.9211 0.8318 0.7241 0.7241 0.5867 0.5867
0.4808 0.4808 0.5150 0.4040 0.4040 0.4287 0.4287
free energy = -0.242886424133E+04 energy without entropy= -0.242888942488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.3075464E-03 (-0.3009821E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0272344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
4.1820 2.2336 2.8580 1.6637 1.6637 1.0690 1.0690 1.6557 1.6557 0.8998
0.8998 1.1782 1.1782 0.8580 0.8580 0.8373 0.7084 0.7084 0.6297 0.6297
0.5003 0.5003 0.5079 0.5079 0.5156 0.3978 0.4019 0.4019
free energy = -0.242886393378E+04 energy without entropy= -0.242888917154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.5571584E-02 (-0.1252884E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0275086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
5.5804 2.2217 2.8383 2.0798 2.0798 1.0698 1.0698 1.5375 1.5375 0.8948
0.8948 1.1647 1.1647 0.8140 0.8140 0.6143 0.6143 0.8347 0.8347 0.4884
0.4884 0.5806 0.5806 0.6461 0.4742 0.4742 0.5147 0.4079 0.4079
free energy = -0.242885836220E+04 energy without entropy= -0.242888545878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) : 0.8352980E-02 (-0.8774401E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0269368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
5.6013 2.2216 2.8377 2.0790 2.0790 1.0699 1.0699 1.5359 1.5359 0.8946
0.8946 1.1657 1.1657 0.8150 0.8150 0.8330 0.8330 0.6138 0.6138 0.6465
0.5839 0.5839 0.4880 0.4880 0.5147 0.4699 0.4699 0.4077 0.4077 0.0234
free energy = -0.242885000922E+04 energy without entropy= -0.242889395577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1044462E-02 (-0.1141904E-02)
number of electron 1276.0000756 magnetization
augmentation part 63.0270009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
5.5934 2.2217 2.8370 2.0824 2.0824 1.0699 1.0699 1.5364 1.5364 0.8950
0.8950 1.1645 1.1645 0.8130 0.8130 0.8324 0.8324 0.6107 0.6107 0.6465
0.5865 0.5865 0.4892 0.4892 0.5147 0.4674 0.4674 0.4076 0.4076 0.0058
0.0259
free energy = -0.242885105368E+04 energy without entropy= -0.242889526245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1062432E-03 (-0.1424811E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0270204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
5.5931 2.2217 2.8378 2.0859 2.0859 1.0699 1.0699 1.5329 1.5329 0.8949
0.8949 1.1657 1.1657 0.8136 0.8136 0.8323 0.8323 0.6118 0.6118 0.6456
0.5864 0.5864 0.4891 0.4891 0.5147 0.4678 0.4678 0.4076 0.4076 0.0191
0.0191 0.0328
free energy = -0.242885094744E+04 energy without entropy= -0.242889569920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) : 0.3378250E-04 (-0.1330296E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0270056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
5.5699 2.2217 2.8314 2.0961 2.0961 1.0699 1.0699 1.5202 1.5202 0.8956
0.8956 1.1729 1.1729 0.8165 0.8165 0.8280 0.8280 0.6108 0.6108 0.6486
0.5849 0.5849 0.4887 0.4887 0.5148 0.4670 0.4670 0.4075 0.4075 0.0767
0.0767 0.0556 0.0556
free energy = -0.242885091366E+04 energy without entropy= -0.242889584418E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.2685885E-03 (-0.1993448E-06)
number of electron 1276.0000756 magnetization
augmentation part 63.0270731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
5.5704 2.2217 2.8315 2.0958 2.0958 1.0699 1.0699 1.5204 1.5204 0.8956
0.8956 1.1727 1.1727 0.8166 0.8166 0.8278 0.8278 0.6108 0.6108 0.6487
0.5849 0.5849 0.4888 0.4888 0.5148 0.4670 0.4670 0.4075 0.4075 0.0369
0.0718 0.0718 0.0606 0.0606
free energy = -0.242885118224E+04 energy without entropy= -0.242889472532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.2302570E-03 (-0.2437505E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0271061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
5.0788 2.2234 2.8881 2.2792 2.2792 1.7616 1.0697 1.0697 1.2604 1.1838
1.1838 0.9336 0.9336 0.8298 0.8298 0.8648 0.8211 0.8211 0.7343 0.7343
0.6509 0.6509 0.5421 0.5421 0.5183 0.4418 0.4418 0.4402 0.4402 0.3994
0.3994 0.3322 0.3322 0.0750 0.0750
free energy = -0.242885141250E+04 energy without entropy= -0.242889384857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.5270330E-02 (-0.2120608E-03)
number of electron 1276.0000757 magnetization
augmentation part 63.0276061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
5.3220 2.2225 2.8692 2.2077 2.2077 1.8425 1.8425 1.0694 1.0694 1.1773
1.1773 1.0381 1.0381 0.9051 0.9051 0.9502 0.8763 0.8763 0.7105 0.7105
0.6496 0.6496 0.5334 0.5334 0.4556 0.4556 0.5127 0.5025 0.5025 0.4167
0.4078 0.3173 0.3173 0.3325 0.0750 0.0750
free energy = -0.242885668283E+04 energy without entropy= -0.242888477616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1467691E-02 (-0.5804511E-03)
number of electron 1276.0000756 magnetization
augmentation part 63.0277831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
5.5407 2.2220 3.0315 2.2596 2.2596 1.9809 1.9809 1.0694 1.0694 0.9076
0.9076 1.1338 1.1338 1.0237 1.0237 0.9728 0.8407 0.8407 0.6939 0.6939
0.6958 0.5894 0.5894 0.5169 0.5169 0.4453 0.4453 0.5084 0.4819 0.4819
0.4404 0.4024 0.3618 0.0750 0.0750 0.3226 0.3226
free energy = -0.242885815052E+04 energy without entropy= -0.242888548277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) : 0.2051074E-02 (-0.3812402E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0277553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
5.6147 3.4792 2.2220 2.3071 2.3071 1.8893 1.8893 1.0695 1.0695 1.2468
1.2468 0.9158 0.9158 1.0568 0.9411 0.9411 0.7310 0.7310 0.8022 0.8022
0.6927 0.6927 0.6724 0.6724 0.5337 0.5337 0.4523 0.4523 0.5133 0.5007
0.5007 0.4179 0.4071 0.3270 0.3270 0.0750 0.0750 0.3395
free energy = -0.242885609945E+04 energy without entropy= -0.242888533822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1100161E-02 (-0.6167551E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0277167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
5.5760 3.6117 2.2222 2.4587 2.4587 2.1217 1.0695 1.0695 1.4719 1.4719
0.9249 0.9249 0.9900 0.9900 1.0454 1.0454 0.7573 0.7573 0.7361 0.7361
0.7934 0.7934 0.6646 0.6646 0.5338 0.5338 0.4535 0.4535 0.5236 0.4984
0.4984 0.3256 0.3256 0.4585 0.4478 0.4032 0.0750 0.0750 0.3535
free energy = -0.242885499929E+04 energy without entropy= -0.242888582882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2561467E-03 (-0.2277609E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0277492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
5.5657 3.6375 2.2222 2.4704 2.4704 2.1135 1.0695 1.0695 1.4852 1.4852
0.9265 0.9265 0.9865 0.9865 1.0425 1.0425 0.7515 0.7515 0.7336 0.7336
0.7656 0.7656 0.6674 0.6674 0.5357 0.5357 0.4539 0.4539 0.5201 0.4957
0.4957 0.3251 0.3251 0.4376 0.4376 0.4006 0.3653 0.0750 0.0750 0.1779
free energy = -0.242885474314E+04 energy without entropy= -0.242888602508E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) :-0.6601703E-04 (-0.1097814E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0277567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
5.5624 3.6570 2.2222 2.4732 2.4732 2.1183 1.0695 1.0695 1.4877 1.4877
0.9275 0.9275 1.0477 1.0477 0.9774 0.9774 0.7500 0.7500 0.7290 0.7290
0.7597 0.7597 0.6681 0.6681 0.5354 0.5354 0.4551 0.4551 0.5234 0.5002
0.5002 0.4517 0.4517 0.4031 0.3537 0.3253 0.3253 0.2740 0.2740 0.0750
0.0750
free energy = -0.242885480916E+04 energy without entropy= -0.242888595969E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.6226714E-04 (-0.3574465E-06)
number of electron 1276.0000756 magnetization
augmentation part 63.0277785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
5.5004 3.7215 2.2224 2.5271 2.5271 2.1375 1.0695 1.0695 1.4490 1.4490
1.0984 1.0984 0.9071 0.9071 1.0372 1.0372 0.9600 0.9600 0.7833 0.7833
0.7543 0.7543 0.7651 0.7651 0.6490 0.6490 0.5822 0.5822 0.5242 0.5242
0.4498 0.4498 0.5142 0.5005 0.5005 0.4213 0.4057 0.3254 0.3254 0.3465
0.0750 0.0750
free energy = -0.242885474689E+04 energy without entropy= -0.242888600162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.4880562E-03 (-0.7996509E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0278868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
5.4441 3.6994 2.2225 2.7213 2.7213 2.1786 1.5230 1.5230 1.0694 1.0694
1.4592 1.4592 0.9184 0.9184 1.0099 1.0099 0.8954 0.8954 0.7744 0.7744
0.7918 0.7918 0.7914 0.7914 0.6497 0.6497 0.5782 0.5782 0.5158 0.5158
0.4488 0.4488 0.4942 0.4942 0.5266 0.4926 0.4261 0.4049 0.3253 0.3253
0.0750 0.0750 0.3476
free energy = -0.242885425883E+04 energy without entropy= -0.242888643512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.3623846E-03 (-0.9469785E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0280326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
5.4306 3.6941 2.7855 2.7855 2.2224 2.1256 1.0694 1.0694 0.9692 1.2967
1.2967 1.4406 1.4406 0.9135 0.9135 1.0500 1.0500 0.9575 0.9575 0.7714
0.7714 0.7698 0.7698 0.7991 0.7991 0.6632 0.6632 0.6277 0.6277 0.5237
0.5237 0.4492 0.4492 0.4986 0.4986 0.5332 0.5032 0.4242 0.4051 0.3253
0.3253 0.3473 0.0750 0.0750
free energy = -0.242885389645E+04 energy without entropy= -0.242888689394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7352249E-03 (-0.3166879E-05)
number of electron 1276.0000756 magnetization
augmentation part 63.0280440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
7.1651 7.1651 3.1513 3.1513 2.4563 1.8759 1.4821 1.4821 0.6882 1.1889
1.1889 0.9413 0.9413 0.8723 0.8723 1.0602 1.0602 1.0127 0.6835 0.6835
0.5098 0.5098 0.7544 0.7544 0.0125 0.0995 0.0995 0.5059 0.5059 0.7695
0.3633 0.3633 0.2519 0.6227 0.5268 0.5268 0.5246 0.5246 0.4169 0.4169
free energy = -0.242885463167E+04 energy without entropy= -0.242888608568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.7173880E-03 (-0.1494827E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0281046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
7.2053 7.2053 3.2447 3.2447 2.4184 1.8761 1.4502 1.4502 0.5852 1.1454
1.1454 0.9916 0.9916 0.6749 0.6749 0.8861 0.8861 1.0785 1.0785 0.9662
0.7810 0.7810 0.6567 0.6567 0.0399 0.7935 0.0671 0.0671 0.4360 0.4360
0.1348 0.4173 0.4173 0.5380 0.5380 0.5697 0.5273 0.5273 0.4117 0.4117
0.2972
free energy = -0.242885534906E+04 energy without entropy= -0.242888563236E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1532912E-03 (-0.1078306E-04)
number of electron 1276.0000756 magnetization
augmentation part 63.0281194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
7.2061 7.2061 3.2395 3.2395 2.4205 1.8786 0.6717 1.4482 1.4482 1.1492
1.1492 0.9956 0.9956 0.6862 0.6862 0.8830 0.8830 1.0755 1.0755 0.9690
0.7796 0.7796 0.6597 0.6597 0.7955 0.1110 0.1110 0.0522 0.0522 0.4319
0.4319 0.1440 0.4186 0.4186 0.5725 0.5374 0.5374 0.5250 0.5250 0.4140
0.4140 0.2981
free energy = -0.242885519577E+04 energy without entropy= -0.242888574594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.3754947E-05 (-0.4038048E-06)
number of electron 1276.0000756 magnetization
augmentation part 63.0281194 magnetization
free energy = -0.242885519953E+04 energy without entropy= -0.242888574315E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4797 2 -89.2157 3 -87.8105 4 -88.6697 5 -89.0728
6 -89.2798 7 -89.3407 8 -88.9016 9 -88.1665 10 -88.8966
11 -88.8179 12 -87.5600 13 -88.5996 14 -88.5062 15 -87.9443
16 -88.3920 17 -89.3649 18 -88.3169 19 -89.5617 20 -89.0888
21 -87.2521 22 -88.6554 23 -87.7100 24 -88.4213 25 -88.9845
26 -88.1989 27 -88.6136 28 -87.9281 29 -88.6722 30 -88.0766
31 -88.0764 32 -88.5956 33 -88.5822 34 -87.8518 35 -87.7534
36 -88.1424 37 -88.4821 38 -88.2379 39 -88.1697 40 -88.4086
41 -88.0619 42 -88.0705 43 -88.7066 44 -89.1937 45 -89.3150
46 -88.6272 47 -87.9574 48 -88.3737 49 -87.9632 50 -88.7566
51 -88.5168 52 -89.2303 53 -89.0654 54 -87.6347 55 -89.1442
56 -88.4240 57 -88.9512 58 -88.4656 59 -88.7180 60 -88.1316
61 -89.2030 62 -89.0966 63 -88.8188 64 -89.1675 65 -89.5375
66 -88.5170 67 -88.7669 68 -88.7701 69 -88.1260 70 -75.2463
71 -75.5642 72 -75.3046 73 -75.1105 74 -75.1448 75 -74.8524
76 -75.1397 77 -75.5504 78 -74.9590 79 -75.3721 80 -75.0293
81 -74.7285 82 -74.7456 83 -75.1541 84 -75.5043 85 -74.9147
86 -74.9644 87 -74.7639 88 -75.2846 89 -75.2815 90 -75.3367
91 -75.0816 92 -75.7688 93 -75.3466 94 -74.8921 95 -75.0335
96 -75.3230 97 -74.2901 98 -75.0143 99 -75.1138 100 -75.4164
101 -75.2080 102 -74.6151 103 -74.5414 104 -75.1463 105 -75.1944
106 -75.2569 107 -74.9017 108 -75.1185 109 -74.8395 110 -75.4311
111 -75.1439 112 -74.7404 113 -74.9114 114 -74.6144 115 -75.1404
116 -74.5166 117 -75.3610 118 -74.9837 119 -74.7273 120 -74.8078
121 -74.7096 122 -75.1644 123 -74.9935 124 -75.5208 125 -74.2254
126 -75.1390 127 -74.9663 128 -74.8765 129 -75.2717 130 -74.8748
131 -74.7339 132 -75.2409 133 -75.1066 134 -75.1520 135 -74.6365
136 -74.7310 137 -74.9283 138 -74.8896 139 -75.2593 140 -75.0607
141 -75.0727 142 -75.4260 143 -75.2457 144 -74.4240 145 -74.9760
146 -75.2065 147 -75.1786 148 -75.2417 149 -75.2998 150 -74.2684
151 -75.1658 152 -75.0505 153 -75.0007 154 -75.1782 155 -74.9648
156 -75.0912 157 -74.7345 158 -75.3033 159 -75.2547 160 -75.2176
161 -75.1955 162 -75.5469 163 -75.3698 164 -74.9875 165 -75.1772
166 -74.9382 167 -74.8763 168 -74.8805 169 -74.7863 170 -74.6649
171 -75.4785 172 -52.2892 173 -52.7831 174 -52.7424 175 -52.6080
176 -52.3978 177 -52.1976 178 -52.3499 179 -52.3074 180 -52.1363
181 -52.7167 182 -52.6157 183 -52.6407 184 -52.6033 185 -52.4501
186 -52.2920 187 -52.2546 188 -52.3964 189 -52.0574 190 -52.3444
191 -52.1334 192 -52.0011 193 -52.4741 194 -52.5260 195 -52.4538
196 -52.4223 197 -52.3867 198 -53.9492 199 -52.3773 200 -52.1858
201 -55.8189 202 -52.3020 203 -52.3013 204 -52.1929 205 -52.2945
206 -53.8677 207 -52.3454 208 -52.6789 209 -52.4907 210 -52.0411
211 -52.2404 212 -52.0314 213 -52.4783 214 -52.0266 215 -52.1959
216 -52.6611 217 -35.5124 218 -34.8047 219 -34.5519 220 -35.2949
221 -34.9428 222 -34.7140 223 -35.1787 224 -35.1136 225 -35.1861
226 -35.0210 227 -35.3628 228 -35.0684 229 -39.6621 230 -37.9849
231 -39.3218 232 -38.6425 233 -38.1795 234 -38.7329 235 -38.9299
236 -37.9303 237 -38.4350 238 -39.4629 239 -38.3410 240 -39.3916
241 -34.8049 242 -35.8360 243 -34.7864 244 -35.2459 245 -34.8900
246 -35.3557 247 -35.2918 248 -39.7661 249 -34.8212 250 -35.1437
251 -34.8698 252 -34.8088 253 -34.8930 254 -34.8135 255 -34.8572
256 -35.1516 257 -38.9090 258 -35.1016 259 -35.0313 260 -35.1144
261 -34.7047 262 -36.1153 263 -36.5828 264 -36.4004 265 -36.3211
266 -36.0798 267 -36.6770 268 -36.4243 269 -36.4350 270 -36.3754
271 -36.1155 272 -35.9989 273 -36.0768 274 -36.0574 275 -36.3225
276 -36.3331 277 -36.0731 278 -37.0389 279 -36.1429 280 -36.1506
281 -36.1240 282 -35.8995 283 -35.8285 284 -35.7887 285 -36.2336
286 -36.5283 287 -36.1253 288 -36.5753 289 -36.3861 290 -36.2024
291 -36.0923 292 -36.8228 293 -36.5145 294 -36.3796 295 -36.2687
296 -36.0858 297 -35.8982 298 -36.0845 299 -36.0430 300 -36.3252
301 -36.2490 302 -36.1321 303 -36.9616 304 -36.1831 305 -36.0456
306 -36.0619 307 -35.8705 308 -35.9159 309 -35.7706 310 -35.9662
311 -36.4538 312 -36.2615 313 -36.5443 314 -36.3641 315 -36.2400
316 -35.9980 317 -36.5533 318 -36.5255 319 -36.5272 320 -36.3400
321 -36.2060 322 -35.8904 323 -36.2898 324 -35.9983 325 -36.3432
326 -36.2248 327 -35.9928 328 -36.1609 329 -36.2145 330 -36.1261
331 -36.0839 332 -35.9679 333 -36.0058 334 -36.0871 335 -36.4597
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351 -36.2973 352 -35.9551 353 -39.5259 354 -36.1324 355 -36.8436
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366 -35.8301 367 -36.5666 368 -36.3388 369 -36.0506 370 -36.2823
371 -36.1502 372 -36.0698 373 -36.3069 374 -36.6737 375 -36.5747
376 -36.3862 377 -36.4052 378 -35.0565 379 -36.1819 380 -38.1219
381 -34.7913 382 -36.2471 383 -35.3841 384 -36.3980 385 -34.8878
386 -36.3234 387 -34.9851 388 -35.8324 389 -36.3086 390 -38.6557
391 -39.1760 392 -36.2499 393 -38.6819 394 -39.3199 395 -36.2318
396 -36.2694 397 -34.8428 398 -36.2042 399 -35.2671 400 -36.1178
401 -34.4677 402 -36.1006 403 -34.7245 404 -36.2065 405 -34.6053
406 -36.2790 407 -36.1726 408 -35.2248 409 -35.5321 410 -38.8573
411 -35.1546 412 -38.6777 413 -35.5452 414 -39.2336 415 -34.7889
416 -38.6784 417 -35.2051 418 -38.6905 419 -34.6480 420 -39.1340
421 -34.9063 422 -39.2378 423 -34.8375 424 -38.2831
E-fermi : -0.5272 XC(G=0): -7.8372 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0819 2.00000
2 -20.6491 2.00000
3 -20.4877 2.00000
4 -20.4429 2.00000
5 -20.3826 2.00000
6 -20.3625 2.00000
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100 -18.4564 2.00000
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102 -18.2495 2.00000
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120 -11.7056 2.00000
121 -11.6992 2.00000
122 -11.6495 2.00000
123 -11.6316 2.00000
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125 -11.5830 2.00000
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130 -11.4293 2.00000
131 -11.4100 2.00000
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133 -11.3421 2.00000
134 -11.2992 2.00000
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137 -11.1920 2.00000
138 -11.1717 2.00000
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141 -11.1385 2.00000
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149 -9.9883 2.00000
150 -9.8799 2.00000
151 -9.7680 2.00000
152 -9.6853 2.00000
153 -9.5931 2.00000
154 -9.5565 2.00000
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169 -8.7200 2.00000
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222 -6.8904 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10506.80752 10731.72412 11584.65367 -381.81179 -140.60202 -560.43401
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-------------------------------------------------------------------------------------
Total -30.0569373 -36.6460416 -29.5073242 0.9790682 -3.0301466 -6.1476256
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.123E+03 0.839E+02 0.184E+02 -.817E-12 -.902E-12 -.474E-12 -.123E+03 -.838E+02 -.180E+02 -.130E+00 -.541E-01 -.488E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16095 0.82411 15.93379 0.151055 0.110985 -0.238696
3.83422 1.27960 7.95608 0.144646 0.157523 0.261394
1.08712 4.07028 1.96170 0.157746 0.227153 -0.482398
4.31443 5.42336 5.02599 0.118797 -0.100344 0.078084
0.84920 1.44144 8.62785 0.124279 -0.348838 0.354992
2.91545 1.28213 15.01367 0.182041 -0.478702 -0.034507
0.12699 3.14799 11.10484 0.155040 0.091310 0.331994
2.89950 3.39582 12.69089 0.137947 -0.154831 -0.000011
0.95615 6.20457 16.47007 0.270995 0.340068 -0.623039
4.49707 7.30624 7.53416 0.187432 0.192559 0.056470
1.39341 10.84730 2.37427 0.188120 -0.078725 0.076308
4.37414 9.95698 2.62749 -0.053298 0.025077 -0.217154
1.68588 6.49443 8.04881 0.258688 -0.063685 0.274170
3.53222 5.54972 14.80727 0.117042 0.084023 -0.243345
0.33241 12.00248 10.65190 0.036008 -0.004262 -0.093550
4.24426 10.75011 12.89786 -0.074292 -0.164519 -0.199483
1.65668 12.85871 16.75195 0.389494 0.093512 0.004362
3.93253 14.29003 4.60636 -0.007825 -0.108302 0.033287
1.18201 15.71155 1.43176 0.290791 -0.042170 -0.255341
3.43954 0.21553 3.03154 0.454206 -0.173046 0.123073
2.23815 12.63641 8.16304 0.006706 0.036089 -0.014364
4.26294 12.84727 15.16766 0.185431 0.095836 -0.184504
0.67076 16.11003 10.86336 -0.012228 -0.248113 0.353526
2.86206 15.25175 13.58919 -0.153144 -0.197255 -0.069971
5.74753 1.06541 16.10205 -0.011412 -0.055664 -0.041941
10.74132 0.17838 6.24001 -0.127964 -0.287078 0.037672
7.99663 3.11779 0.32295 -0.051043 -0.132682 -0.152740
10.73163 4.76955 2.96002 -0.571180 0.204447 -0.470020
6.47211 0.25647 9.16034 -0.012298 0.120231 0.096757
9.42877 1.29958 13.42070 -0.183860 0.163467 -0.302388
8.14802 2.71266 8.20198 0.225064 -0.090333 0.350514
9.92431 5.03497 9.45771 -0.269699 0.046495 -0.093038
7.83076 5.00377 14.72419 -0.144104 0.127207 -0.393500
11.88840 4.83932 5.89904 -0.783722 0.371170 0.075819
7.49251 7.59031 16.31281 -0.049148 0.120395 -0.092123
9.08855 9.75841 2.56993 -0.049792 0.166515 -0.128054
7.26068 8.11815 7.73173 0.062313 0.143734 0.154205
9.14086 6.04685 12.27918 -0.048362 0.307391 -0.120520
8.95054 10.92309 13.92251 -0.176367 -0.116945 0.148283
10.31038 14.49200 16.72519 -0.131967 0.185696 -0.006538
10.72517 12.69732 8.24515 -0.099165 0.385795 0.142034
7.36909 14.80639 3.38532 0.004806 -0.106859 0.029056
6.99908 12.25113 8.34531 -0.089123 -0.311238 0.249121
11.35266 11.81265 15.58617 -0.288457 0.119109 -0.337448
6.87542 14.26551 10.85866 -0.006452 0.169039 -0.006363
9.46760 15.08304 12.35972 -0.302065 0.147723 -0.018919
15.45088 0.83224 6.13174 0.028915 -0.122454 0.241836
13.52463 4.95015 1.74210 -0.361842 0.705365 -0.154638
15.69239 5.29095 4.12067 0.168288 0.221877 -0.461987
11.66949 0.95001 9.13792 -0.040992 -0.187911 0.410984
13.94051 1.12180 15.03308 0.007831 -0.190730 0.066916
12.83641 3.78124 9.59241 -0.538793 -0.305732 0.177204
14.51839 4.94992 11.90928 -0.051724 0.218693 -0.110408
13.15533 6.51724 15.66186 -0.033060 -0.089531 -0.307438
0.07687 7.82624 5.73253 0.228137 0.400924 0.258157
12.07393 9.05329 3.11428 -0.145762 0.173507 -0.200749
16.41399 10.72167 4.89828 -0.100716 0.077504 0.105159
14.68814 8.73485 7.80315 -0.209916 0.204854 0.345127
14.93458 7.62782 13.17948 0.315456 0.326656 -0.391061
12.14560 8.10866 9.37001 -0.101074 0.190069 0.469043
15.04668 10.72488 12.57895 -0.279836 -0.002118 -0.249702
13.10776 11.23257 1.31223 0.092064 0.229484 -0.248204
16.25996 13.34011 6.49422 0.109582 -0.120692 0.452094
13.41637 13.86001 2.81606 -0.030972 0.270709 -0.111797
16.00680 15.24176 3.95258 0.019923 -0.254813 0.155911
13.69971 12.35656 7.64156 0.083845 0.159899 0.079959
15.87953 12.48113 15.01723 0.188758 0.054282 -0.157694
12.18235 15.32780 11.05760 -0.218233 -0.597927 -0.352816
13.82523 14.59736 15.03271 0.069405 -0.017761 -0.118483
0.14715 16.62517 0.56963 0.028959 -0.076623 0.168788
4.55619 2.69485 7.46390 0.187108 -0.290982 0.282452
4.77443 6.10230 6.45805 0.004846 -0.120983 -0.166888
3.05335 6.26299 4.38755 0.020293 0.036461 -0.125738
2.47863 1.68772 8.76504 -0.158721 -0.031146 -0.043549
0.51913 16.66102 9.30758 0.029665 0.516662 -0.483420
2.91390 1.99391 13.55775 -0.011773 0.239831 -0.233422
0.10765 2.60573 9.56318 0.017459 -0.097729 -0.232244
2.66657 4.61317 13.75640 -0.014387 0.039781 0.058107
1.63338 3.41883 11.64592 -0.208979 -0.041309 -0.085091
1.58805 1.69455 15.85357 -0.317267 -0.035958 0.138157
0.92429 5.56039 1.19755 0.037487 -0.593913 0.728446
2.96639 10.85335 2.74695 -0.154338 -0.003228 -0.030765
3.23723 6.93175 8.48739 -0.313339 -0.102826 -0.008456
1.36908 7.15803 6.54107 -0.288911 0.180403 -0.292031
4.59564 11.47214 14.32471 0.010860 0.150021 0.195235
5.44856 9.70375 12.46321 -0.023481 -0.001744 0.032779
2.49375 6.25651 15.84136 -0.462289 0.075749 0.250497
1.08730 11.79370 1.07842 -0.038078 -0.024152 0.053677
4.21303 15.55193 3.57871 -0.117150 0.313026 -0.152986
1.55759 14.35569 0.62489 -0.056567 0.100306 0.103401
3.57541 0.25429 6.72132 -0.091588 -0.099347 -0.241689
2.46848 0.81857 4.24397 -0.308059 -0.005744 0.149966
2.56381 16.56865 1.70310 -0.338283 -0.150785 -0.185964
3.50673 13.85239 14.11995 0.044396 -0.045074 0.026575
2.95065 16.33508 14.81828 0.019575 0.494056 0.204174
5.59283 13.98106 11.84617 -0.082219 -0.079941 -0.034017
3.67703 15.79169 12.29021 0.161073 -0.059713 -0.113341
3.21359 12.50523 16.38680 -0.385891 0.001085 0.194839
0.78531 12.77276 15.37873 -0.315633 -0.082426 -0.132815
5.75026 0.14472 0.73429 -0.049033 0.000168 -0.086728
6.75228 2.31665 16.36230 0.170695 0.134396 0.110745
11.32607 4.37294 4.41362 0.296257 -0.056626 0.804844
11.94905 5.38030 2.03797 0.461683 -0.005107 -0.123791
9.41037 15.97144 6.78354 0.384958 0.019140 -0.143260
4.86310 0.57198 8.99583 -0.018732 0.020887 -0.107309
6.69046 15.77225 10.28473 0.004556 -0.102016 0.000600
9.68010 5.07982 11.07082 0.011141 -0.041626 -0.005481
11.40540 4.42479 9.17242 0.358260 -0.152386 0.067666
8.78356 4.11950 8.74743 0.081352 0.088658 0.099887
4.24013 1.73097 15.88991 0.023377 -0.013999 0.018370
8.44902 4.32440 16.07398 0.100604 -0.135908 0.231424
7.28707 6.50612 15.06761 0.052840 -0.068318 0.023392
10.50739 8.93069 2.63873 0.265749 -0.011722 0.072586
9.31854 11.22773 1.84136 -0.206781 -0.151813 0.209287
5.86110 7.53996 8.42182 -0.128138 -0.059208 -0.098873
7.15973 2.98693 6.93599 -0.399167 0.032215 -0.181251
8.36090 8.48043 8.92760 -0.061168 -0.146074 -0.327401
10.27020 10.78652 14.91312 0.238354 0.132336 0.147160
9.33851 11.52776 12.44680 0.008759 0.183853 -0.189157
9.04436 5.11345 13.62375 -0.088413 -0.144825 0.263473
4.63421 4.67487 15.64544 0.030550 -0.302512 0.065327
8.92883 15.34719 16.32782 0.414673 -0.038824 -0.270169
12.96264 13.06974 4.16816 -0.086662 -0.285070 0.097915
7.33500 15.53039 1.85066 -0.051993 0.084172 -0.012070
9.82761 14.03862 8.51343 0.260476 -0.627193 0.287596
6.97920 13.11685 6.95759 -0.197213 0.236441 -0.225463
5.69440 11.23396 8.49684 0.164836 0.512506 0.330410
12.76315 11.82860 14.78959 -0.081996 0.027841 0.502540
6.94033 13.14555 9.70498 -0.009811 -0.058439 -0.089746
9.03709 16.66019 12.48981 0.063500 -0.157159 0.016423
10.62724 14.85241 11.25965 0.348897 0.038526 -0.128512
8.19708 14.17985 11.80865 0.131297 0.044184 0.056009
10.61125 13.27882 15.66658 0.141705 -0.296000 -0.080335
12.22531 14.89551 2.34411 -0.002506 -0.257723 0.225128
13.62663 3.38753 1.30537 -0.063894 -0.715281 -0.028258
14.38702 5.18433 3.11476 0.248398 0.061888 0.295921
11.49514 0.91792 7.52484 -0.001302 -0.047843 -0.249819
12.30896 16.21878 9.69494 -0.074639 0.280613 -0.206693
13.94933 1.46944 13.38881 -0.035632 -0.030136 -0.013626
12.70223 2.14140 9.59582 0.100887 0.292291 -0.017900
14.38624 6.58854 11.99747 -0.036717 -0.267556 -0.038564
15.92657 4.53091 11.13763 -0.026427 -0.025180 -0.005088
13.26748 4.29604 11.08540 0.099931 0.046454 0.090645
12.51958 1.57482 15.66908 0.281917 0.100254 0.058226
10.01132 0.81628 14.89298 0.098264 -0.088050 0.216462
0.51778 9.39722 5.44094 -0.015906 -0.469524 0.120821
16.35754 11.72558 6.17861 0.012867 -0.053662 -0.127328
0.53119 11.41154 3.65468 0.027306 0.061043 -0.085548
15.46215 7.75786 6.74316 0.284284 -0.238478 -0.334734
10.91000 6.08782 6.40703 0.076197 -1.223127 -0.939430
13.94007 4.24819 8.48909 0.441185 0.059131 -0.191190
14.54147 9.18695 12.77659 0.037118 -0.133818 0.054904
13.60681 7.85731 8.66775 0.333392 0.037523 -0.220576
15.82594 11.25901 13.91542 0.131863 0.165494 0.259074
16.05933 10.79656 11.30155 0.006189 0.002950 0.053414
13.67871 11.62359 12.33796 0.158529 -0.221488 0.133957
14.22113 7.24963 14.57062 -0.370552 -0.227932 0.543751
12.60286 10.61123 2.75408 -0.148494 -0.294713 0.232254
16.31657 14.08979 5.05896 -0.032541 0.441425 -0.574566
13.71187 12.72709 1.66670 -0.054587 -0.263317 -0.135404
15.84332 16.67271 4.71411 0.037274 -0.033824 -0.021043
0.58522 15.37777 2.91106 -0.165493 -0.009224 0.217832
14.71802 14.81101 3.06238 0.056857 -0.016528 0.058599
14.78853 13.51492 7.21627 -0.096336 -0.080091 0.001336
12.38218 13.05225 8.36602 -0.031789 -0.065835 -0.090733
11.07111 8.22688 8.10508 -0.057941 0.114691 -0.113736
15.17770 13.83806 14.41897 -0.029018 -0.040024 0.083693
13.09290 13.94860 10.84642 -0.020394 0.411296 0.526464
14.18227 16.18409 15.20351 -0.009190 0.182484 -0.018400
12.53835 16.12654 12.39814 0.393601 0.512331 0.390871
11.73639 11.37016 0.36344 0.200900 -0.059958 0.256459
2.90490 3.61622 1.94419 -0.142932 0.300773 0.011720
5.71734 5.26880 3.83309 0.037674 0.165539 0.164646
0.40859 1.47215 6.83160 -0.115648 0.081642 -0.186983
4.45815 3.53300 11.69675 -0.130305 -0.008543 0.098091
15.38235 1.96136 15.84305 0.016360 -0.072844 -0.063999
4.00999 8.37103 1.68833 0.172806 0.031189 0.266141
0.32390 7.95463 16.60205 0.199230 -0.165594 -0.267562
4.87662 9.56304 4.37265 0.083761 -0.105965 0.082958
5.58520 11.09140 1.77545 0.104882 -0.182316 0.297979
1.62679 4.66993 7.75733 -0.261020 0.188882 0.040003
4.38089 6.85889 13.79251 -0.057500 -0.141407 0.088532
0.62229 7.07289 9.44951 -0.145950 0.129664 -0.237029
2.57079 9.95411 13.00417 0.084253 0.274149 0.098489
0.10647 7.48671 13.20933 -0.218522 -0.192939 0.225002
3.03331 11.73368 6.70165 0.144176 0.067362 0.225131
0.95876 13.90411 7.58425 -0.069858 -0.189091 -0.252218
1.39300 11.34841 9.26918 -0.006641 0.087245 0.112974
3.54482 13.59237 9.11264 0.001444 -0.218422 -0.073363
10.15073 1.35010 4.92603 0.102922 0.208807 0.117791
9.32964 5.99043 3.08831 0.274546 -0.265949 0.239443
10.70903 2.37168 12.64087 0.081800 -0.246284 0.183828
7.34952 1.81756 9.64314 -0.100844 -0.054913 -0.218503
6.21965 0.09939 14.60055 0.000142 -0.167456 0.176571
8.40056 10.01507 4.26941 -0.167668 -0.016011 0.002909
10.44537 11.93018 6.57809 -0.116421 -0.206456 -0.050806
7.93681 6.92277 6.51193 0.203396 -0.073254 0.099687
7.99240 9.20888 10.11707 -0.023393 0.226642 0.087734
10.28431 7.47356 12.61804 0.093381 -0.354044 -0.164081
12.09962 9.63527 10.43287 -0.134097 -0.166730 -0.373308
6.79025 0.15576 1.68315 0.190667 -0.048703 -0.111099
6.50498 9.11339 15.87934 -0.014068 -0.134363 0.398937
9.01575 14.05052 3.75286 -0.017031 0.131537 -0.280527
11.89123 15.56997 5.56519 -0.099727 0.319034 0.041649
5.83090 13.54997 15.85141 -0.171092 -0.133768 0.029224
13.04026 2.26435 1.98238 0.429896 -0.007161 -0.139625
14.28845 2.17624 5.60362 -0.120598 -0.125962 -0.018753
16.36421 7.06035 4.11000 -0.313380 -0.344954 -0.010146
0.40506 4.11116 3.68748 -0.267416 -0.077338 0.344721
14.68799 16.49878 7.49019 0.011863 0.012429 -0.255070
14.21016 5.97237 0.34604 0.010012 -0.085486 0.258024
11.87940 7.78414 16.14072 0.225999 0.085641 0.126016
12.32209 8.72850 4.90073 0.076735 -0.148058 0.129054
12.29903 5.03389 14.88857 0.268062 0.108506 0.384117
15.65380 15.84204 11.56300 0.101231 0.167131 -0.357229
14.38147 10.10353 0.58029 -0.001586 0.032019 0.407434
3.82547 4.03549 5.37171 0.014479 0.049255 -0.000814
1.42642 0.44768 11.64540 0.005002 0.029547 -0.003741
10.25525 3.50209 2.32165 0.033233 0.039944 0.055247
6.94840 16.39420 7.84996 0.012467 -0.029601 -0.029209
6.73946 4.20182 14.13308 0.087864 0.047631 0.047100
8.94420 7.89834 16.42895 0.019001 -0.010370 0.004005
6.87551 9.39342 7.03732 0.045855 -0.038160 0.031061
6.31283 13.75209 3.43858 0.030528 0.040615 -0.010457
8.25258 11.47843 8.29960 -0.038794 0.044941 0.004965
9.82980 14.53348 13.67070 0.009620 -0.028757 0.036281
14.56597 4.37584 13.26578 -0.015258 -0.028890 0.018145
15.66825 9.35931 8.73017 -0.050432 -0.042270 -0.063867
4.10066 3.24626 6.80676 -0.191929 0.236017 -0.263923
4.43324 15.20332 12.01815 -0.103937 0.072947 0.049471
8.57355 16.42811 6.95996 -0.209935 0.128218 0.042653
10.13216 11.30909 1.30388 0.135491 -0.006476 -0.105443
6.18032 2.93189 7.11116 0.152538 0.009661 -0.030251
4.47237 3.72782 15.85505 0.035376 0.226721 -0.047143
12.79943 12.11196 3.99476 0.030956 0.199773 0.021791
9.65872 14.70838 7.81167 -0.065775 0.281152 -0.311527
12.87989 11.77511 13.81042 0.015790 -0.023152 -0.394563
14.80700 1.71725 12.99659 0.017958 0.009317 0.004981
11.11549 6.77150 7.06125 0.288780 0.575451 0.563866
14.86497 4.00169 8.68565 -0.159890 0.066924 -0.034538
0.19036 16.57022 14.77365 -0.008455 0.038997 0.084236
16.15626 2.15029 11.99802 0.007699 0.015356 -0.051241
0.16231 5.32973 15.55615 0.009870 0.002128 0.010481
0.92408 9.48065 2.07581 -0.005953 0.031809 0.001028
16.08385 13.05433 10.14460 0.002051 0.003264 -0.001650
4.27952 11.77014 11.79739 -0.000098 -0.001708 0.040869
2.56575 14.40980 5.17232 0.001360 0.006076 0.001036
1.52633 0.54507 4.22191 0.167222 0.068640 0.006490
1.43656 14.83831 10.78800 -0.046004 0.066348 0.001946
9.14557 2.19521 0.52388 -0.027812 0.035714 -0.018866
9.26067 1.90446 7.66375 -0.028022 0.011235 0.011097
7.02947 6.95329 0.81883 -0.006295 -0.010110 0.007611
8.17075 8.92030 1.74502 -0.001261 0.019841 0.045338
7.75964 6.51323 11.91985 0.060483 -0.031566 0.026009
8.48768 9.52837 13.73023 0.020116 0.053232 0.003712
11.41786 15.47691 16.59197 -0.017925 -0.008346 0.015636
8.26308 15.30420 0.28690 -0.263132 -0.019880 0.260392
7.03495 15.88789 4.35827 -0.011083 0.032947 0.006030
10.35940 1.17805 9.79313 0.061144 -0.015763 -0.066109
15.22361 12.12576 16.27015 -0.029953 -0.042599 0.033157
12.69474 14.42178 14.11031 0.003475 0.000071 0.030960
3.49102 4.51830 1.70566 -0.025699 -0.074499 0.004684
5.41509 4.74251 2.92310 -0.057698 -0.075980 -0.097717
5.34247 3.55077 12.34884 0.034747 0.004807 0.011385
0.05033 8.15809 0.87230 -0.075785 0.066756 0.223106
6.59741 10.67031 1.70826 -0.062879 0.016891 -0.004860
0.57698 4.35538 7.65786 0.063815 0.016566 -0.002524
5.19627 6.42438 13.19945 0.033361 -0.020558 -0.004722
0.67802 8.16330 9.58644 0.009716 -0.064914 -0.008022
0.49100 7.72561 12.21632 0.073124 0.062405 -0.192098
2.40916 11.70783 5.80730 -0.133454 0.002878 -0.141688
4.04511 14.30265 8.44012 0.041335 0.066902 -0.042332
9.35396 2.02414 5.27360 0.025870 -0.026094 -0.007942
8.48600 5.50740 3.59854 -0.012011 -0.017533 -0.010839
6.21846 0.73113 13.70702 -0.001935 0.089137 -0.074567
10.72678 10.86316 6.60085 -0.025668 0.100065 0.002195
11.07433 9.96284 10.65248 -0.005896 -0.000920 -0.004502
7.61759 0.80922 1.34904 -0.037611 -0.036078 0.046429
6.91820 10.00049 16.37583 0.009336 -0.002145 -0.025933
12.23814 14.88762 6.34362 0.054013 -0.114368 0.119912
6.36771 12.80281 16.44986 0.010480 -0.012665 -0.007726
15.37905 15.78086 7.93470 0.031275 -0.025548 -0.001756
11.22481 7.38372 0.16111 -0.034246 -0.023205 0.011108
11.40696 4.79937 15.48793 -0.018485 -0.000112 -0.003216
15.04934 0.05679 11.35291 0.012313 -0.030309 0.019266
14.20910 9.09058 0.97064 0.010944 0.031658 -0.036027
3.11677 2.85726 1.18900 0.066956 -0.141480 -0.128375
6.11789 6.25103 3.53824 -0.012389 -0.055824 0.016965
4.46470 4.43599 11.07097 -0.009226 0.037882 -0.006311
16.11899 8.10920 15.97680 -0.036489 0.009204 -0.010034
5.23580 11.30661 0.76800 -0.085878 0.052471 -0.204368
2.13551 4.42034 6.82217 0.093245 -0.052691 -0.141689
4.79334 7.64318 14.43591 0.023804 0.040272 0.020300
16.24620 6.78245 9.34839 0.074326 0.017240 0.011679
0.42974 6.46437 13.46260 -0.006863 0.064996 -0.025512
3.24969 10.69257 6.97850 -0.009615 -0.024945 -0.002759
4.29796 12.89873 9.50649 -0.040515 0.016355 -0.024688
10.96343 1.97766 4.53328 -0.053401 -0.020036 0.032790
8.99912 6.33033 2.10538 -0.076521 0.071693 -0.203754
5.52139 15.95165 14.42660 0.037531 0.050439 0.023948
11.02126 12.42612 5.78690 0.045278 0.044755 -0.020273
12.60769 10.47741 9.94655 0.036787 0.040813 -0.002509
6.40563 0.51591 2.64742 -0.078139 0.049502 0.071052
6.53937 9.28794 14.80589 0.008869 0.050656 -0.269109
11.40138 14.98169 4.78935 -0.074626 -0.055740 -0.058856
5.62820 14.41271 16.49872 -0.010587 0.033156 0.010281
13.76933 15.97735 7.21801 0.016313 0.014724 0.015636
11.26552 8.06434 15.28197 -0.096447 0.035973 -0.100288
12.92954 4.13605 14.89327 -0.024047 0.015149 -0.012741
15.16506 14.99567 11.06833 -0.027185 -0.054913 -0.000087
14.35116 10.06705 16.25803 -0.009474 -0.009763 -0.274746
3.21899 3.24208 2.92382 0.051400 -0.044423 0.067296
6.51918 4.69114 4.31802 0.002496 -0.000326 -0.013308
4.53007 2.65775 11.03738 -0.003590 -0.044923 -0.017857
1.09314 8.68176 16.30243 -0.017751 -0.022228 0.017153
5.65061 12.04039 2.32473 -0.005549 0.030282 -0.002181
2.08532 4.10861 8.57259 0.078205 -0.072894 0.095170
3.63535 7.28784 13.11014 -0.038447 0.030451 -0.022177
1.00283 6.59547 10.35779 0.081570 -0.093769 0.135473
0.55439 8.18116 13.92589 0.027295 0.035757 0.025010
3.99958 12.18905 6.43169 -0.052775 0.001075 0.034107
3.12424 14.16780 9.94262 -0.060095 0.070657 0.073893
9.75490 0.75634 4.09249 -0.041794 -0.102413 -0.080285
9.63697 6.85913 3.68130 -0.021583 0.025783 0.000585
7.21999 16.34049 14.72193 -0.034704 0.019977 -0.006281
9.37946 11.99442 6.31770 0.072474 0.009647 0.037563
12.59626 9.44739 11.38281 0.134630 -0.038943 0.213371
5.45412 9.02468 16.18886 0.054228 0.006666 -0.035045
12.77124 16.04123 5.10873 0.037146 -0.003913 -0.010378
6.48860 13.86005 15.03349 0.083748 0.034864 -0.071157
14.44459 0.53994 8.28145 -0.035283 0.101360 0.081562
12.33823 8.70520 16.52468 -0.061180 -0.088288 -0.050330
11.96720 5.22270 13.86832 -0.077351 0.060369 -0.233910
15.66637 15.65319 12.63541 0.015718 -0.049001 0.259513
15.38662 10.41817 0.89464 -0.055022 -0.010500 -0.032116
7.52481 3.67356 1.61587 -0.023322 0.038328 0.013274
8.14052 2.03362 13.59515 0.078591 -0.036412 0.001706
12.85471 8.10676 2.28127 0.009598 -0.006003 0.019203
13.98064 9.76059 7.00736 -0.003059 -0.031475 0.014642
1.15896 0.77072 6.42836 0.019272 -0.025942 0.036854
15.66999 2.85493 15.26635 0.020967 0.032372 0.004574
3.33007 7.73412 2.27267 -0.033606 -0.011292 -0.005620
5.69734 8.82942 4.41349 -0.065835 0.053511 -0.017551
2.29623 9.43290 12.08298 -0.036799 -0.096175 -0.125433
0.54407 14.38116 8.47623 -0.076917 0.075316 0.118234
0.75592 10.73956 8.60929 -0.052207 -0.055948 -0.032617
10.31578 2.83971 11.73795 -0.085459 0.073338 -0.132667
8.14414 1.56869 10.36020 0.089633 -0.014581 0.050281
8.03974 9.06227 4.68530 0.037946 0.059292 -0.043402
7.27311 6.91804 5.64067 -0.095151 0.009938 -0.091731
10.20101 8.26299 11.86705 -0.014215 0.074750 -0.065133
9.15894 13.10594 3.21214 -0.000882 -0.031724 -0.000344
12.49236 15.59111 1.72810 0.075996 0.187370 -0.154991
14.14058 2.90212 6.41104 -0.010318 0.080784 0.053612
15.56368 7.69953 3.68994 0.041135 -0.013603 0.037362
1.21528 4.34916 4.40056 0.001848 0.012586 -0.068135
15.03408 5.36950 16.69245 0.001972 0.004149 -0.018663
11.79674 7.80751 5.20042 0.020983 0.071319 -0.045544
0.66767 2.45296 6.39837 -0.013486 -0.067851 0.061139
15.09189 2.32247 0.07479 -0.053815 0.049939 0.067469
4.93369 7.79093 1.53101 -0.027738 0.022104 0.001078
4.01477 9.13267 4.89917 0.007301 -0.000184 -0.026342
2.55249 9.23996 13.83498 -0.004881 -0.088936 0.063860
1.51578 14.68965 7.05271 0.041397 0.054652 -0.003060
2.17150 10.68321 9.67853 0.016792 -0.018290 -0.001575
10.97579 3.17604 13.33553 0.015882 0.060297 0.027213
6.64244 2.48643 10.15796 -0.013251 0.014159 -0.002653
9.17411 10.40216 4.94058 0.054420 0.028441 0.023282
7.95697 5.90139 6.92115 0.012113 0.043971 -0.022371
10.03506 7.90398 13.58890 -0.052876 0.106063 0.180065
9.83863 14.72877 3.48695 -0.029346 -0.036370 0.024601
12.10140 1.98748 1.49559 -0.168640 -0.011890 -0.075310
14.63244 2.70165 4.70922 0.044068 0.067263 -0.087199
0.53324 7.13251 3.41944 0.126225 0.013572 -0.058708
0.07919 3.07567 3.92157 0.066974 0.177751 -0.089981
14.68065 6.86132 0.80053 -0.042300 -0.055476 -0.041166
13.39401 8.57328 5.10223 -0.085887 0.020804 -0.035309
10.10025 13.92135 1.29887 -0.003681 -0.019044 0.032735
13.74233 1.41155 1.90288 -0.081799 0.121779 0.026538
11.64170 1.24703 15.36352 -0.233073 -0.095395 -0.090694
15.22358 4.98382 5.48137 -0.022769 -0.066629 0.272377
13.30507 1.73625 5.37618 0.057119 0.029607 0.013325
15.04510 10.35841 4.45961 0.011588 0.025236 0.000041
11.97293 9.53817 5.55164 -0.024554 0.045033 -0.009546
1.15260 12.58430 11.75506 0.021756 0.000861 -0.021339
1.80682 10.71952 13.21286 0.030362 -0.043957 -0.013528
9.78618 6.36981 8.88938 -0.004484 -0.027163 0.039228
11.62118 1.81489 12.39476 -0.055488 0.040031 0.013690
12.87090 2.46695 3.04778 -0.029901 0.046330 0.076092
9.52254 0.14720 15.43392 -0.016655 -0.001205 -0.014570
5.34077 8.76884 12.71705 0.005444 0.056721 -0.008333
7.01181 9.69493 10.01049 0.016746 -0.027198 0.006611
8.94516 12.38647 12.17540 0.049218 -0.106833 0.047325
5.65538 10.53044 7.83754 -0.016126 -0.347331 -0.326730
8.75125 9.98157 10.31388 -0.056297 -0.076676 -0.010930
7.94030 8.52086 10.96845 0.001998 -0.057864 0.012234
7.92371 11.77561 14.58360 0.032896 -0.010641 -0.028292
11.33153 7.13442 12.64185 -0.057863 0.035105 0.001955
4.18585 8.56843 6.82873 0.015879 -0.032671 0.018569
3.56119 8.54688 0.70685 -0.087989 0.051888 -0.160401
11.74239 3.63246 6.74531 -0.032303 0.005632 -0.058385
8.95062 7.16274 6.16665 -0.044815 -0.020322 0.033642
10.43845 11.80070 9.38990 -0.006777 -0.002905 -0.042592
9.04909 13.86286 4.82917 0.004686 -0.046095 0.208725
13.28206 5.29329 5.80975 0.185424 0.088896 -0.042164
7.56130 10.72727 4.27532 0.073793 -0.046547 -0.017938
5.19457 10.45765 4.92692 -0.010226 -0.005307 -0.023632
4.07454 13.00977 3.87281 -0.005477 0.021756 0.029999
4.44604 1.25605 2.78593 -0.051663 -0.049819 0.011331
3.18090 0.56020 5.86504 0.050494 -0.025217 0.074750
14.32383 11.49088 8.67981 0.007728 -0.005874 -0.024888
10.12667 8.36635 8.36636 -0.048823 0.031393 0.052453
4.92027 14.35992 5.72770 -0.000024 -0.003027 -0.011537
6.16139 13.57213 6.66492 0.177508 -0.090026 0.063922
11.87329 6.89334 10.17952 0.014744 0.028097 -0.052534
13.62047 12.46653 11.82616 0.004801 0.119192 -0.076867
13.24736 11.61147 6.45267 -0.015567 -0.026777 -0.050280
12.89715 13.56386 9.96397 -0.100084 -0.179439 -0.425098
0.26795 3.08808 1.18893 0.041479 0.060650 0.050833
2.43228 6.60254 5.06751 -0.089939 0.044202 0.081818
1.42970 15.02912 13.28161 0.067377 0.011181 0.006308
5.13149 13.11470 11.78936 0.043309 0.068951 0.013454
13.56570 14.08301 16.39278 -0.005838 -0.028730 0.041284
13.19683 0.18288 12.54083 -0.230417 -0.252275 -0.013035
-----------------------------------------------------------------------------------
total drift: 0.090337 0.019151 -0.111062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2428.8551995261 eV
energy without entropy= -2428.8857431489 energy(sigma->0) = -2428.86538073
d Force =-0.1448675E+00[-0.618E+00, 0.328E+00] d Energy =-0.1430924E+00-0.178E-02
d Force =-0.7306494E+02[-0.749E+02,-0.712E+02] d Ewald =-0.7305830E+02-0.664E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.143092 1 .order 0.144868 -0.328170 0.617905
(g-gl).g = 0.328E+00 g.g = 0.328E+00 gl.gl = 0.000E+00
g(Force) = 0.328E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.34943 (harmonic = 0.34688) maximal distance =0.00608716
next E = -2429.055705 (d E = -0.05741)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1805510E+00 (-0.1638888E+01)
number of electron 1276.0000744 magnetization
augmentation part 62.9674601 magnetization
free energy = -0.242903574678E+04 energy without entropy= -0.242906306173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3599267E-01 (-0.5749844E-01)
number of electron 1276.0000744 magnetization
augmentation part 62.9655148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
0.9941
free energy = -0.242907173945E+04 energy without entropy= -0.242909823530E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1090171E-01 (-0.3630629E-02)
number of electron 1276.0000745 magnetization
augmentation part 62.9723922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
0.9783 1.3674
free energy = -0.242906083774E+04 energy without entropy= -0.242908876209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.3571939E-02 (-0.2193031E-02)
number of electron 1276.0000745 magnetization
augmentation part 62.9628261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
1.9816 0.9695 0.5951
free energy = -0.242905726580E+04 energy without entropy= -0.242908388378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1131812E-02 (-0.9349600E-03)
number of electron 1276.0000745 magnetization
augmentation part 62.9655525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.1617 1.0691 1.0691 0.5509
free energy = -0.242905613399E+04 energy without entropy= -0.242908336813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.2207803E-03 (-0.2202852E-03)
number of electron 1276.0000745 magnetization
augmentation part 62.9675570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
2.3443 1.1700 1.1700 0.5820 0.5820
free energy = -0.242905591321E+04 energy without entropy= -0.242908292932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1054273E-03 (-0.4533564E-04)
number of electron 1276.0000745 magnetization
augmentation part 62.9672932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.3532 1.2766 1.2766 0.5584 0.8664 0.8664
free energy = -0.242905580778E+04 energy without entropy= -0.242908272433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1084840E-03 (-0.9681920E-05)
number of electron 1276.0000745 magnetization
augmentation part 62.9672909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.7452 2.0019 0.9995 0.9995 1.0656 0.5684 0.7888
free energy = -0.242905569930E+04 energy without entropy= -0.242908258609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.5991803E-04 (-0.7902632E-05)
number of electron 1276.0000745 magnetization
augmentation part 62.9669746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.8601 1.9656 1.5165 1.1401 0.9597 0.9597 0.5677 0.7999
free energy = -0.242905563938E+04 energy without entropy= -0.242908241043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1835695E-05 (-0.1506755E-04)
number of electron 1276.0000745 magnetization
augmentation part 62.9665930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
3.0802 2.0745 1.2615 1.2615 0.9822 0.9822 0.7729 0.5686 0.3441
free energy = -0.242905563754E+04 energy without entropy= -0.242908238467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) :-0.1229928E-05 (-0.4422179E-05)
number of electron 1276.0000745 magnetization
augmentation part 62.9665930 magnetization
free energy = -0.242905563877E+04 energy without entropy= -0.242908237855E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -89.3127 7 -89.3227 8 -88.9247 9 -88.1808 10 -88.9337
11 -88.7951 12 -87.5588 13 -88.5866 14 -88.5665 15 -87.9891
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21 -87.2915 22 -88.7019 23 -87.7633 24 -88.5125 25 -89.0042
26 -88.1737 27 -88.5887 28 -87.9903 29 -88.7214 30 -88.1112
31 -88.1279 32 -88.6385 33 -88.5930 34 -87.7898 35 -87.7676
36 -88.1203 37 -88.5179 38 -88.2892 39 -88.2305 40 -88.4216
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51 -88.4636 52 -89.2067 53 -89.0340 54 -87.5456 55 -89.0505
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61 -89.2495 62 -89.0461 63 -88.8607 64 -89.1565 65 -89.4428
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136 -74.6327 137 -74.8702 138 -74.9149 139 -75.1928 140 -75.0746
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151 -75.0610 152 -75.1066 153 -74.9976 154 -75.1462 155 -74.9996
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161 -75.0945 162 -75.4421 163 -75.3254 164 -75.0200 165 -75.2117
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E-fermi : -0.4294 XC(G=0): -7.8400 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10490.20757 10724.85728 11570.62680 -381.35606 -141.41124 -561.25934
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Total -28.9723981 -35.5045893 -52.8615774 1.4360906 -2.7694999 -6.2010171
in kB -9.9526980 -12.1966588 -18.1591911 0.4933308 -0.9513881 -2.1301948
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.125E+03 0.880E+02 0.163E+02 -.973E-12 0.171E-12 -.161E-11 -.125E+03 -.880E+02 -.164E+02 0.511E-02 0.202E-01 -.666E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16296 0.82521 15.92947 0.015085 0.011141 0.005932
3.83507 1.28105 7.96015 0.034636 0.020190 0.008495
1.08964 4.07190 1.95037 0.002063 0.061018 0.070753
4.31511 5.42112 5.02643 0.031851 0.010584 0.021139
0.85130 1.43671 8.63159 -0.000294 -0.034595 0.054067
2.91717 1.27669 15.01480 0.030041 -0.061305 -0.038171
0.12754 3.14878 11.10892 0.042682 0.013971 0.033695
2.90136 3.39391 12.68929 0.010296 -0.013232 0.033867
0.95862 6.21021 16.46133 0.051052 0.000351 -0.026879
4.49889 7.31004 7.53644 0.028884 -0.007671 -0.026793
1.39685 10.84496 2.37474 0.001633 0.020400 0.012666
4.37290 9.95717 2.62266 0.009973 0.005113 0.025750
1.68990 6.49299 8.05327 0.011495 0.013029 0.005329
3.53491 5.55066 14.80519 -0.013461 0.013801 -0.042437
0.33383 12.00264 10.65016 -0.019053 -0.006108 0.005920
4.24335 10.74800 12.89396 -0.006774 -0.012621 0.014260
1.66099 12.86079 16.75125 0.050847 -0.014494 0.011140
3.93231 14.28788 4.60737 0.001062 0.004966 -0.007711
1.18574 15.71071 1.42891 0.025223 -0.001487 -0.032520
3.44568 0.21348 3.03208 0.031886 -0.026652 0.032188
2.23933 12.63670 8.16284 -0.021296 0.006316 0.000975
4.26593 12.84913 15.16652 0.002237 -0.004777 -0.041084
0.67069 16.10554 10.86805 0.000259 0.007465 0.022243
2.85953 15.24969 13.58663 0.000892 -0.027457 0.029756
5.74746 1.06455 16.10206 -0.001530 -0.003714 -0.016482
10.73991 0.17315 6.23928 -0.020964 0.002241 0.031841
7.99553 3.11365 0.32134 0.002685 0.040228 -0.026899
10.72054 4.77236 2.95201 0.020555 0.023113 0.003555
6.47191 0.25914 9.16225 -0.000684 -0.015907 -0.009815
9.42559 1.30279 13.41664 0.001192 -0.010712 -0.015336
8.15020 2.71025 8.20542 0.031296 0.016274 0.052255
9.92142 5.03542 9.45590 -0.039842 0.006378 0.016303
7.82783 5.00442 14.71898 0.012242 0.033745 -0.027652
11.87750 4.84227 5.90259 -0.056458 0.087941 -0.044055
7.49143 7.59233 16.31198 0.007130 0.002950 -0.016909
9.08842 9.76058 2.56699 -0.020238 0.017249 0.013392
7.26120 8.12203 7.73364 0.009283 -0.028294 0.017175
9.13946 6.05276 12.27836 0.012376 -0.013946 -0.017005
8.94758 10.92118 13.92453 0.000240 -0.000373 0.008069
10.30915 14.49521 16.72470 -0.020525 -0.003051 0.002280
10.72419 12.70178 8.24849 -0.017985 0.042304 -0.017855
7.36844 14.80376 3.38588 0.013402 0.014771 -0.006064
6.99861 12.24605 8.34611 -0.025182 -0.000153 0.069373
11.34875 11.81518 15.58187 -0.015979 -0.014112 -0.028329
6.87474 14.26766 10.85997 0.011728 0.013034 -0.028112
9.46404 15.08522 12.35963 -0.030085 0.007606 -0.005278
15.45227 0.82960 6.13581 -0.014502 0.005195 0.002700
13.52117 4.96151 1.73712 -0.055813 0.011649 0.028172
15.69928 5.29989 4.10939 -0.075659 -0.091689 0.079388
11.66844 0.94818 9.14358 0.005936 -0.035649 0.023502
13.94009 1.11889 15.03378 0.010609 -0.013911 0.001585
12.83144 3.77679 9.59438 -0.078048 -0.016565 0.032569
14.51933 4.95218 11.90829 -0.038983 0.035720 -0.011383
13.15306 6.51405 15.65435 0.031855 0.042646 0.038385
0.08056 7.83309 5.73827 0.009371 0.005231 -0.026528
12.07269 9.05707 3.11008 -0.029872 -0.005082 0.007991
16.41199 10.72239 4.90000 0.008608 0.016321 -0.004022
14.68598 8.73858 7.80794 -0.030998 -0.003290 0.026443
14.93772 7.63147 13.17474 0.037966 0.038451 -0.025440
12.14414 8.11071 9.37744 -0.006018 0.029883 0.018778
15.04314 10.72515 12.57530 -0.028022 -0.008802 -0.007672
13.10989 11.23591 1.30863 -0.018780 0.008290 -0.017512
16.26241 13.33982 6.50134 -0.008660 -0.032741 0.007649
13.41666 13.86280 2.81562 -0.018405 0.030563 -0.032197
16.00615 15.24001 3.95359 0.021410 -0.063760 0.034956
13.70042 12.35891 7.64262 0.016104 0.006905 0.003845
15.88161 12.48342 15.01666 0.019261 -0.029399 -0.042774
12.18039 15.32134 11.05586 -0.034597 -0.071904 -0.076159
13.82647 14.59770 15.03043 -0.003173 -0.017816 0.004083
0.14540 16.62493 0.57292 0.044957 -0.018611 -0.009092
4.55842 2.69306 7.46608 0.015461 -0.060177 0.047927
4.77557 6.10070 6.45830 -0.023314 -0.010770 -0.064989
3.05158 6.26231 4.38419 0.041424 0.024494 0.025074
2.47757 1.68946 8.76551 -0.034604 -0.045970 -0.026555
0.51842 16.66499 9.30064 0.026658 0.104005 -0.024547
2.91372 1.99571 13.55358 -0.001093 0.046327 0.008271
0.10625 2.60630 9.55874 0.034585 -0.044060 0.010763
2.66490 4.61438 13.75776 0.029999 -0.012922 -0.008559
1.63203 3.41922 11.64442 -0.046015 -0.022813 0.000496
1.58445 1.69598 15.85646 -0.036280 -0.041609 -0.010699
0.92369 5.55556 1.20637 0.027001 -0.115145 0.068042
2.96645 10.85358 2.74759 -0.058540 -0.004924 -0.023258
3.23384 6.93037 8.48941 -0.042725 -0.010103 -0.046759
1.36728 7.15876 6.53530 -0.066549 0.046194 0.017286
4.59681 11.47245 14.32852 -0.021363 0.045545 -0.013208
5.44879 9.70287 12.46316 -0.013810 0.016835 0.012765
2.48953 6.25736 15.84539 -0.079049 0.006621 0.006093
1.08523 11.79323 1.07805 0.028570 0.001388 0.027032
4.21308 15.55465 3.57671 -0.044791 0.057488 -0.013241
1.55775 14.35583 0.62463 -0.023728 0.036182 0.043859
3.57538 0.25145 6.71805 -0.032075 0.027275 -0.015221
2.46538 0.82099 4.24639 -0.044038 -0.050869 0.000543
2.56088 16.56849 1.69855 -0.056892 -0.047060 0.032566
3.50611 13.85185 14.11967 0.027863 -0.003277 0.015114
2.94996 16.33867 14.82332 0.020612 0.102130 -0.033769
5.59117 13.98034 11.84876 0.005661 -0.012460 -0.066306
3.67951 15.79270 12.28720 0.004325 -0.041411 0.023419
3.21063 12.50396 16.39117 -0.074849 0.028458 -0.023405
0.78247 12.77241 15.37458 -0.050859 -0.021131 0.041652
5.74725 0.14447 0.73385 0.046369 0.006407 -0.019124
6.75254 2.31821 16.36223 0.056372 0.015985 0.043306
11.33270 4.37058 4.41894 -0.032662 0.036872 0.165742
11.95291 5.37790 2.03694 0.085215 0.037086 -0.011945
9.41277 15.97177 6.78238 0.086146 0.006131 -0.028578
4.86392 0.57198 8.99765 -0.024914 0.008667 -0.076968
6.69064 15.77206 10.28590 -0.002590 -0.029498 -0.025869
9.68148 5.07783 11.07267 -0.022526 0.025016 -0.048561
11.40840 4.42372 9.16862 0.064056 -0.031377 0.095371
8.78507 4.12073 8.74567 0.000022 0.006964 0.069123
4.24052 1.73272 15.89181 -0.001381 -0.040487 -0.031734
8.45181 4.32388 16.07824 -0.023619 -0.037660 -0.005511
7.28665 6.50588 15.06653 0.026316 -0.020751 0.030228
10.50887 8.92893 2.63858 0.069198 0.027202 0.031920
9.31707 11.22702 1.84248 -0.042488 -0.036665 0.050809
5.86014 7.53907 8.42325 -0.025847 -0.004045 -0.066442
7.15632 2.98833 6.93065 -0.065873 -0.017958 0.051649
8.36294 8.47695 8.92353 -0.064409 0.021035 -0.029811
10.27226 10.78574 14.91523 0.040035 0.063888 0.007390
9.33962 11.52953 12.44225 -0.020697 0.026864 0.030299
9.04544 5.11087 13.62746 -0.054003 0.003247 0.012132
4.63493 4.67238 15.64825 -0.005723 -0.056102 -0.033837
8.93190 15.34758 16.32471 0.077206 -0.022181 -0.023221
12.96135 13.06695 4.17231 -0.002927 -0.039923 -0.054049
7.33572 15.53152 1.84751 -0.033953 0.008040 0.063171
9.82985 14.03373 8.51647 0.045238 -0.113125 0.030765
6.97904 13.11970 6.95240 -0.066202 0.022009 0.032225
5.69487 11.23717 8.49972 0.048911 0.107911 0.050734
12.76432 11.82894 14.79338 -0.051504 0.002323 0.089700
6.94060 13.14455 9.70486 -0.009168 0.000552 -0.029007
9.03703 16.65849 12.48885 0.022632 -0.021359 0.024541
10.63062 14.85204 11.25690 0.053067 0.022094 0.011553
8.19889 14.17933 11.81040 0.007542 0.026281 -0.017468
10.61259 13.27599 15.66428 0.021599 -0.043346 0.022072
12.22477 14.89425 2.34532 0.011329 -0.059805 0.053797
13.62413 3.38137 1.30566 0.020040 -0.118597 0.004409
14.38777 5.18128 3.11953 0.067692 0.076474 0.008004
11.49653 0.92126 7.52080 -0.027618 -0.081964 -0.004942
12.30977 16.22136 9.69109 -0.043631 0.049175 0.004474
13.94858 1.47066 13.38575 0.002991 -0.034728 0.060871
12.70365 2.14393 9.59557 0.006890 0.054873 -0.004301
14.38573 6.58623 11.99482 -0.002020 -0.050175 0.036442
15.92702 4.53154 11.13671 -0.017070 -0.023083 0.014111
13.26802 4.29715 11.08865 0.021360 -0.008924 -0.042726
12.52127 1.57651 15.67264 0.061418 0.001532 -0.048324
10.01505 0.81597 14.89805 -0.043413 -0.022169 -0.032274
0.51758 9.39252 5.44085 -0.003046 -0.077265 0.044696
16.35650 11.72469 6.18043 0.025868 -0.002359 -0.083535
0.53124 11.41349 3.65357 0.006357 -0.019906 -0.004297
15.46296 7.75338 6.73934 0.079888 0.007110 -0.038314
10.91587 6.08013 6.40080 -0.060899 -0.271454 -0.185218
13.94365 4.24966 8.48347 0.073830 -0.010160 0.047914
14.54126 9.18553 12.77751 0.018619 -0.015586 -0.002128
13.60916 7.85524 8.66537 0.067058 0.054078 -0.030689
15.82753 11.25860 13.91893 0.012348 0.065945 0.015150
16.05924 10.79465 11.30001 0.005398 0.041283 0.049226
13.67906 11.62201 12.33875 0.049069 -0.044031 0.029162
14.21879 7.24895 14.57811 -0.071998 -0.063555 0.026884
12.60105 10.60779 2.75930 -0.013028 -0.034584 -0.027784
16.31640 14.09172 5.05347 -0.009256 0.115017 -0.085301
13.71267 12.72425 1.66340 -0.035907 -0.031660 0.023608
15.84356 16.67424 4.71050 0.005952 -0.037075 0.068566
0.58464 15.37749 2.91407 -0.046096 0.004923 0.013861
14.71726 14.81246 3.06079 0.036414 -0.033298 0.054331
14.78671 13.51461 7.21635 0.003943 -0.020926 -0.002074
12.38144 13.05232 8.36555 0.005715 -0.023893 -0.023262
11.06925 8.22456 8.09738 0.022300 0.082475 0.115973
15.17755 13.83867 14.41846 -0.005106 -0.026639 0.039601
13.09380 13.95124 10.85204 -0.028935 0.087063 0.057311
14.18220 16.18555 15.20496 0.000319 0.040007 -0.034691
12.54011 16.13046 12.40481 0.101011 0.096236 -0.009173
11.73714 11.36822 0.36840 0.056572 0.021740 -0.015998
2.90403 3.61927 1.94573 -0.032006 0.041491 -0.026911
5.71856 5.27016 3.83362 -0.012156 0.028990 0.044912
0.40675 1.47341 6.82728 -0.003720 0.004546 0.023880
4.45777 3.53311 11.69712 -0.037750 -0.005584 0.026324
15.38303 1.96056 15.84234 -0.008789 -0.006241 -0.004359
4.01185 8.37189 1.69106 0.020395 -0.007406 0.034055
0.32546 7.95275 16.59964 0.037140 -0.019691 -0.039269
4.87807 9.56202 4.37558 -0.001874 -0.016467 -0.032273
5.58618 11.08977 1.77846 0.015281 -0.028308 0.038942
1.62420 4.67225 7.75793 -0.037591 0.017360 0.000262
4.38061 6.85818 13.79284 -0.014959 -0.035038 0.024310
0.62002 7.07464 9.44812 -0.002407 0.007822 -0.052796
2.57177 9.95668 13.00495 0.008446 0.041477 0.016999
0.10463 7.48499 13.21177 -0.035585 -0.031730 0.024167
3.03491 11.73479 6.70377 0.015278 0.000734 0.033159
0.95890 13.90176 7.58281 -0.031323 -0.016477 -0.059050
1.39232 11.34921 9.27100 0.011246 0.013850 0.002530
3.54469 13.59010 9.11218 0.002819 -0.028316 -0.016258
10.15143 1.35238 4.92674 0.021210 0.028350 0.024506
9.33170 5.98882 3.09072 0.060155 -0.066931 0.032061
10.70972 2.36917 12.64240 0.014098 -0.031978 0.029570
7.34780 1.81647 9.64229 0.000551 0.003722 -0.060024
6.21971 0.09743 14.60046 -0.001068 -0.018225 0.062404
8.39814 10.01468 4.27152 -0.007716 0.002543 -0.040718
10.44406 11.92731 6.57566 -0.013069 -0.011083 0.032373
7.93868 6.92135 6.51245 0.033345 0.000663 0.023011
7.99237 9.21168 10.11981 -0.006911 0.021055 -0.025781
10.28475 7.47005 12.61621 0.022827 -0.051389 -0.019192
12.09805 9.63307 10.42869 -0.013771 -0.016022 -0.043748
6.79333 0.15504 1.68364 0.002123 -0.003773 -0.049088
6.50462 9.11230 15.88296 0.002253 -0.023558 0.058088
9.01510 14.05229 3.75030 0.007513 0.010448 -0.040912
11.88924 15.57359 5.56547 0.005613 0.037530 0.009977
5.82958 13.54898 15.85192 -0.030708 -0.025641 0.000115
13.04412 2.26361 1.98274 0.068405 0.010467 -0.059357
14.28708 2.17526 5.60318 -0.016135 -0.019960 0.000337
16.35988 7.05589 4.10819 -0.022031 -0.037726 0.036623
0.40061 4.10865 3.69673 0.000565 0.021561 -0.078951
14.68813 16.49835 7.48796 0.000365 0.015742 -0.044595
14.21208 5.97266 0.34862 -0.037592 -0.044166 0.046164
11.88112 7.78570 16.14296 0.042569 -0.002013 -0.002182
12.32345 8.72620 4.90406 -0.001547 -0.006612 -0.024482
12.30169 5.03585 14.89294 0.039316 -0.004059 0.042323
15.65588 15.84398 11.55944 -0.006894 0.017689 -0.047928
14.38190 10.10350 0.58392 -0.009178 0.011500 0.063226
3.82506 4.03557 5.37108 0.013171 0.015551 0.012351
1.42682 0.44829 11.64620 -0.006546 -0.001958 -0.018236
10.25599 3.50144 2.32106 -0.000529 0.030687 0.035624
6.94911 16.39339 7.84678 -0.010461 0.006942 0.055931
6.73934 4.20200 14.13316 0.033189 0.012362 0.015100
8.94499 7.89868 16.42937 -0.009597 -0.010853 -0.006939
6.87480 9.39301 7.03629 0.030911 -0.005823 0.031867
6.31316 13.75207 3.43925 0.003916 0.014990 -0.017333
8.25267 11.47820 8.29974 -0.015685 0.020548 -0.001133
9.83054 14.53246 13.67408 -0.011935 0.011078 -0.058062
14.56606 4.37454 13.26928 -0.007212 0.016356 -0.067438
15.66887 9.35962 8.73093 -0.030339 -0.022003 -0.038596
4.09876 3.24875 6.80368 -0.024453 0.026871 -0.023505
4.43313 15.20360 12.01765 -0.033724 0.019302 0.027639
8.57142 16.42894 6.96052 -0.028031 0.025983 0.003402
10.13437 11.30997 1.30242 0.001467 -0.020716 -0.007090
6.18119 2.93188 7.11132 0.036047 0.003517 -0.014137
4.47296 3.72847 15.85464 0.000841 0.067240 -0.008850
12.79970 12.11288 3.99537 0.004948 0.051058 -0.004982
9.65780 14.71112 7.80858 -0.002445 0.033943 -0.037184
12.88103 11.77483 13.80455 -0.019243 -0.002132 -0.008699
14.80831 1.71726 12.99507 -0.020241 0.003120 0.032962
11.11487 6.77833 7.06865 0.100948 0.040652 0.024861
14.86426 4.00139 8.68569 -0.040082 0.029248 -0.011866
0.19002 16.56977 14.77204 0.003826 0.023487 0.063168
16.15575 2.14976 11.99939 0.013469 0.016386 -0.046934
0.16145 5.32880 15.55549 0.021180 0.019103 0.018625
0.92366 9.48008 2.07557 0.005897 0.022454 0.005609
16.08330 13.05459 10.14451 0.012128 -0.004221 0.000957
4.27955 11.77090 11.79580 -0.000608 -0.016182 0.047446
2.56503 14.40976 5.17269 0.015473 0.003500 -0.007423
1.52665 0.54451 4.22223 0.052731 0.034713 -0.004448
1.43638 14.83923 10.78823 -0.012329 0.004516 -0.004101
9.14597 2.19556 0.52428 -0.017143 0.005168 -0.013857
9.26073 1.90493 7.66316 -0.010273 -0.005597 0.015203
7.02893 6.95231 0.82148 0.008403 0.016125 -0.051584
8.17055 8.91931 1.74363 0.002882 0.025583 0.043945
7.75980 6.51300 11.91937 0.017529 -0.006502 0.018403
8.48761 9.52804 13.73035 0.008399 0.025747 -0.001360
11.41797 15.47707 16.59166 -0.008579 -0.006006 0.012390
8.26041 15.30392 0.29024 -0.031692 -0.001482 0.016338
7.03498 15.88877 4.36006 -0.004388 -0.006448 -0.035074
10.35935 1.17824 9.79381 0.022694 -0.008949 -0.037970
15.22239 12.12531 16.27321 0.015308 -0.005682 -0.052191
12.69367 14.42160 14.10888 0.022312 0.003856 0.039635
3.49012 4.51872 1.70576 0.007766 -0.035974 0.000136
5.41464 4.74112 2.91943 -0.009891 0.003182 0.043434
5.34378 3.55068 12.35029 -0.015575 0.003665 -0.026599
0.04936 8.15918 0.87729 -0.005634 0.000913 -0.028221
6.59765 10.67081 1.70802 -0.025332 -0.005303 0.003584
0.57690 4.35489 7.65818 0.024487 0.015850 -0.006778
5.19730 6.42395 13.19779 -0.010058 0.001800 0.033357
0.67794 8.16342 9.58651 0.005010 -0.025944 -0.004204
0.49246 7.72624 12.21228 -0.004586 0.008254 0.019278
2.40790 11.70739 5.80330 -0.019088 0.010022 0.034668
4.04597 14.30379 8.43850 -0.003247 -0.000148 0.018684
9.35327 2.02439 5.27373 0.023099 -0.015091 -0.005391
8.48546 5.50766 3.59951 0.009301 -0.009905 -0.025526
6.21856 0.73259 13.70344 -0.002664 0.000083 0.049244
10.72695 10.86325 6.60114 -0.012482 0.032543 -0.005252
11.07397 9.96312 10.65327 0.004715 -0.005930 -0.017694
7.61754 0.80910 1.34818 -0.012269 -0.010292 0.033956
6.91829 10.00128 16.37666 0.001729 -0.016595 -0.025502
12.23935 14.88593 6.34569 -0.006663 -0.003788 -0.002091
6.36837 12.80250 16.45108 -0.010175 0.001929 -0.027983
15.37951 15.78061 7.93558 0.001736 -0.003573 -0.019052
11.22345 7.38261 0.16370 0.010912 0.014195 -0.045768
11.40574 4.79861 15.48828 0.012340 0.014303 -0.005129
15.04868 0.05680 11.35289 0.017370 -0.010097 0.007132
14.20904 9.09015 0.97116 0.004854 0.019640 -0.023591
3.11551 2.85546 1.18665 0.047583 -0.009846 0.006270
6.11762 6.25148 3.53780 0.000467 -0.029015 0.015265
4.46497 4.43711 11.06949 -0.008965 -0.010280 0.029088
16.11776 8.10942 15.97532 0.012056 -0.001883 0.026712
5.23479 11.30705 0.76377 -0.008725 0.009011 0.017272
2.13734 4.41931 6.81852 -0.006107 0.003037 0.028314
4.79368 7.64429 14.43742 0.000992 -0.009523 -0.024707
16.24607 6.78241 9.34869 0.029154 0.007101 -0.001593
0.42997 6.46450 13.46280 -0.007277 0.019858 -0.013064
3.25017 10.69190 6.97885 -0.013121 0.005127 -0.008124
4.29862 12.89907 9.50717 -0.027386 -0.001989 -0.022419
10.96369 1.97705 4.53218 -0.024405 0.004360 0.034194
8.99851 6.33142 2.10114 -0.011593 0.000537 0.023031
5.52122 15.95175 14.42624 0.016769 0.015550 0.016069
11.02238 12.42734 5.78437 -0.006977 -0.009502 0.044835
12.60801 10.47865 9.94634 0.006653 -0.010698 0.003122
6.40513 0.51646 2.65135 -0.016516 0.005502 -0.057463
6.53970 9.28860 14.80026 -0.003693 0.003293 0.026365
11.40124 14.98014 4.78677 -0.022678 0.012896 0.033455
5.62807 14.41372 16.50007 -0.000774 -0.009439 -0.024427
13.76930 15.97705 7.21805 0.006302 0.010990 0.004605
11.26460 8.06445 15.27831 -0.017523 0.011315 0.037438
12.92927 4.13631 14.89297 0.001093 -0.006956 0.000758
15.16448 14.99520 11.06740 0.002074 -0.010243 0.019072
14.35106 10.06695 16.25233 -0.001472 -0.001440 0.026290
3.22016 3.24061 2.92794 -0.006620 0.015326 -0.064062
6.51937 4.69046 4.31920 -0.003824 0.013800 -0.028954
4.53040 2.65649 11.03581 -0.008138 0.010813 0.026707
1.09309 8.68158 16.30227 -0.004798 -0.004311 0.009416
5.65107 12.04201 2.32577 -0.011266 -0.021516 -0.021397
2.08633 4.10697 8.57534 0.005558 0.008952 -0.025191
3.63414 7.28854 13.10819 0.012028 -0.004136 0.033199
1.00388 6.59409 10.36143 0.005914 -0.003020 -0.030286
0.55552 8.18244 13.92739 -0.013884 -0.013895 -0.022642
4.00014 12.18845 6.43041 -0.029649 0.012692 0.038467
3.12380 14.16908 9.94535 -0.011514 -0.002040 -0.030976
9.75385 0.75526 4.08960 0.008031 -0.011977 0.033896
9.63736 6.86000 3.68235 -0.017005 -0.010727 -0.024217
7.21996 16.34070 14.72212 -0.011561 0.002599 -0.006091
9.37942 11.99451 6.31749 0.025589 0.001420 0.017069
12.59758 9.44732 11.38704 0.018646 -0.011727 -0.015187
5.45393 9.02444 16.18930 0.022183 0.007608 -0.021116
12.77215 16.04117 5.10788 -0.005472 -0.000739 0.013868
6.48973 13.86078 15.03077 0.005316 -0.003075 0.032197
14.44417 0.54074 8.28420 -0.003412 0.018087 -0.028581
12.33871 8.70595 16.52546 -0.029445 -0.040089 -0.031183
11.96585 5.22256 13.86439 -0.000181 0.024436 -0.002860
15.66573 15.65233 12.64060 0.018145 0.000802 -0.019953
15.38684 10.41814 0.89505 -0.023360 -0.002735 -0.019543
7.52437 3.67488 1.61923 0.001942 -0.014269 -0.064509
8.14091 2.03348 13.59516 0.018632 -0.009509 0.000547
12.85536 8.10586 2.28016 -0.009282 0.015571 0.030950
13.98061 9.76115 7.00616 -0.000375 -0.023036 0.029454
1.15899 0.77083 6.42777 0.005875 -0.011598 0.024878
15.67034 2.85587 15.26486 -0.000179 -0.008076 0.032544
3.32994 7.73314 2.27330 -0.009704 0.016091 -0.014664
5.69746 8.82944 4.41339 -0.023930 0.017233 -0.003961
2.29525 9.43162 12.07921 0.007946 -0.006122 0.036265
0.54321 14.38242 8.47943 -0.008386 -0.000552 -0.025789
0.75525 10.73887 8.60742 -0.004000 -0.005003 0.027478
10.31512 2.84107 11.73445 -0.016134 -0.002468 0.026512
8.14546 1.56817 10.36228 0.003431 0.005619 -0.025428
8.03945 9.06181 4.68598 0.017817 0.028161 -0.027891
7.27163 6.91788 5.63740 -0.001178 0.007141 0.037172
10.20101 8.26486 11.86524 -0.005176 -0.012446 0.014915
9.15909 13.10538 3.21132 -0.003482 0.000285 0.016673
12.49293 15.59287 1.72573 0.013818 0.025303 -0.004914
14.14043 2.90334 6.41445 0.000490 0.001975 -0.051864
15.56352 7.69952 3.68951 0.018409 -0.005069 0.022253
1.21624 4.34957 4.40280 -0.021826 -0.004625 -0.071965
15.03462 5.36925 16.69142 -0.008396 0.005223 0.014877
11.79679 7.80803 5.20067 0.006765 0.016557 -0.021807
0.66847 2.45331 6.39791 -0.020589 -0.030966 0.031115
15.09204 2.32296 0.07829 -0.019525 0.005774 -0.051597
4.93329 7.79050 1.53061 -0.000460 0.016578 0.008514
4.01410 9.13281 4.90008 0.014884 -0.003621 -0.026926
2.55227 9.23837 13.83775 0.002769 0.002640 -0.036054
1.51626 14.69019 7.05164 0.004749 0.008014 0.021130
2.17198 10.68304 9.67887 -0.003866 -0.002671 -0.007649
10.97641 3.17738 13.33696 -0.006809 -0.005132 -0.019061
6.64183 2.48702 10.15909 0.008120 -0.006873 -0.024232
9.17548 10.40280 4.94244 -0.007679 -0.002338 -0.028708
7.95640 5.90057 6.92173 0.015380 0.032559 -0.019467
10.03418 7.90519 13.59303 0.000513 0.010870 -0.024253
9.83884 14.72884 3.48675 -0.014599 -0.014288 0.012532
12.10014 1.98764 1.49281 -0.025019 -0.004073 0.033268
14.63333 2.70327 4.70534 -0.002978 -0.010980 0.050885
0.53445 7.13204 3.41749 0.017547 0.014504 0.021537
0.07996 3.07495 3.92160 0.009482 0.080854 -0.032162
14.68122 6.86137 0.80183 -0.025865 -0.019444 -0.039662
13.39430 8.57364 5.10252 -0.035773 0.000344 -0.017854
10.10008 13.92033 1.30213 0.002462 0.015035 -0.056430
13.74141 1.41191 1.90096 -0.012528 0.040500 0.049001
11.63882 1.24615 15.36223 -0.021450 -0.014900 -0.005897
15.21805 4.98075 5.48861 0.109850 0.041783 -0.069778
13.30479 1.73567 5.37606 0.026258 0.022011 0.007389
15.04482 10.35746 4.45920 0.009624 0.027820 0.008626
11.97269 9.53894 5.55342 -0.003541 -0.000807 -0.040258
1.15301 12.58512 11.75748 -0.000882 -0.016806 -0.057797
1.80668 10.71967 13.21289 0.013822 -0.018540 -0.005384
9.78645 6.37011 8.88823 -0.006414 -0.016024 0.035946
11.62146 1.81522 12.39409 -0.023501 0.005829 0.018447
12.86973 2.46791 3.05226 0.014701 -0.003606 -0.070646
9.52174 0.14578 15.43534 0.010461 0.028306 -0.034978
5.34071 8.76867 12.71686 0.003528 0.024400 0.000963
7.01178 9.69561 10.01058 0.006727 -0.023582 0.000397
8.94482 12.38716 12.17445 0.024447 -0.052082 0.036254
5.65532 10.52747 7.83480 -0.004268 -0.054362 -0.052378
8.75089 9.98210 10.31399 -0.012615 -0.038234 -0.006098
7.93993 8.52024 10.97134 0.008552 -0.007200 -0.056027
7.92309 11.77593 14.58435 0.024198 -0.010308 -0.025482
11.33128 7.13484 12.64190 -0.014466 0.003325 0.000262
4.18539 8.56868 6.82769 0.014944 -0.017258 0.027998
3.56024 8.54670 0.70338 -0.010503 0.021396 0.017020
11.74462 3.63092 6.74727 -0.056044 0.039933 -0.065179
8.95022 7.16328 6.16591 -0.009847 -0.016737 0.027125
10.43807 11.79974 9.39201 0.005549 0.018792 -0.058332
9.04968 13.86224 4.83415 -0.010743 -0.003053 -0.033168
13.28953 5.29447 5.80900 -0.103275 0.001837 0.001459
7.56149 10.72705 4.27533 0.019893 -0.010390 -0.006378
5.19498 10.45919 4.92836 -0.011419 -0.032564 -0.037235
4.07453 13.00912 3.87210 -0.001720 0.021267 0.025252
4.44619 1.25642 2.78604 -0.021443 -0.024957 0.001840
3.18013 0.56011 5.86308 0.034306 -0.007508 0.067666
14.32421 11.48974 8.68121 -0.004930 0.021371 -0.037873
10.12523 8.36607 8.36692 0.011041 0.018014 0.008155
4.92131 14.36000 5.72960 -0.021749 -0.002345 -0.043771
6.16143 13.57206 6.66456 0.062051 -0.030596 0.029971
11.87342 6.89277 10.18005 0.002205 0.020371 -0.029707
13.62043 12.46772 11.82510 0.002602 0.016050 -0.003862
13.24651 11.61007 6.45048 0.012503 0.019494 0.027663
12.89618 13.56176 9.95931 -0.012549 -0.015239 -0.041404
0.26677 3.08779 1.18925 0.038668 0.027031 0.013109
2.43182 6.60351 5.06945 -0.020173 -0.004063 -0.011527
1.42970 15.02888 13.28195 0.023802 0.009210 -0.004741
5.13133 13.11503 11.78916 0.018438 0.017170 0.008919
13.56504 14.08220 16.39603 0.011595 0.006818 -0.051949
13.19609 0.18186 12.54022 -0.067061 -0.069045 0.008549
-----------------------------------------------------------------------------------
total drift: 0.104523 0.019277 -0.097662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0556387741 eV
energy without entropy= -2429.0823785527 energy(sigma->0) = -2429.06455203
d Force = 0.2016205E+00[ 0.125E-02, 0.402E+00] d Energy = 0.2004392E+00 0.118E-02
d Force = 0.4794759E+02[ 0.472E+02, 0.487E+02] d Ewald = 0.4794576E+02 0.184E-02
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5531785E-02 (-0.7961278E+00)
number of electron 1276.0000765 magnetization
augmentation part 63.0189328 magnetization
free energy = -0.242906116933E+04 energy without entropy= -0.242908784734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1501591E-01 (-0.2192216E-01)
number of electron 1276.0000765 magnetization
augmentation part 63.0177886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
free energy = -0.242907618524E+04 energy without entropy= -0.242910461489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.2854892E-02 (-0.1604202E-02)
number of electron 1276.0000765 magnetization
augmentation part 63.0125408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
0.9365 0.9365
free energy = -0.242907333035E+04 energy without entropy= -0.242910079342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7626990E-03 (-0.9337101E-03)
number of electron 1276.0000765 magnetization
augmentation part 63.0188245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
1.7397 1.0189 0.5139
free energy = -0.242907256765E+04 energy without entropy= -0.242910095623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.4054495E-03 (-0.2478587E-03)
number of electron 1276.0000765 magnetization
augmentation part 63.0183406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.1368 0.9884 0.9884 0.5058
free energy = -0.242907216220E+04 energy without entropy= -0.242910018043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.9156764E-05 (-0.5944165E-04)
number of electron 1276.0000765 magnetization
augmentation part 63.0174388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.2192 1.0726 1.0726 0.5207 0.7073
free energy = -0.242907217136E+04 energy without entropy= -0.242910037333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1273639E-04 (-0.1654315E-04)
number of electron 1276.0000765 magnetization
augmentation part 63.0172738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.3783 1.1046 1.1046 0.5139 0.8508 0.8508
free energy = -0.242907215862E+04 energy without entropy= -0.242910054489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1516219E-04 (-0.2481537E-05)
number of electron 1276.0000765 magnetization
augmentation part 63.0173131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.4890 1.7261 0.5182 1.1348 0.8174 0.9587 0.9587
free energy = -0.242907214346E+04 energy without entropy= -0.242910060082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1468569E-04 (-0.1646436E-05)
number of electron 1276.0000765 magnetization
augmentation part 63.0174353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.7495 1.8966 1.4623 0.5179 0.9174 0.9174 0.9255 0.9255
free energy = -0.242907212878E+04 energy without entropy= -0.242910077559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) : 0.4686022E-05 (-0.1831020E-05)
number of electron 1276.0000765 magnetization
augmentation part 63.0174353 magnetization
free energy = -0.242907212409E+04 energy without entropy= -0.242910093115E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -89.2992 7 -89.2917 8 -88.9237 9 -88.1725 10 -88.9389
11 -88.7768 12 -87.5608 13 -88.5700 14 -88.5763 15 -87.9850
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21 -87.2859 22 -88.7075 23 -87.7523 24 -88.5134 25 -89.0083
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31 -88.1362 32 -88.6557 33 -88.5932 34 -87.7722 35 -87.7709
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51 -88.4276 52 -89.1784 53 -89.0137 54 -87.5294 55 -89.0198
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61 -89.2574 62 -89.0273 63 -88.8703 64 -89.1335 65 -89.4021
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101 -75.2181 102 -74.5957 103 -74.6200 104 -75.2129 105 -75.2331
106 -75.3234 107 -74.9476 108 -75.1368 109 -74.9209 110 -75.4449
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146 -75.1860 147 -75.2130 148 -75.2081 149 -75.1996 150 -74.3791
151 -75.0412 152 -75.1245 153 -75.0163 154 -75.1587 155 -75.0102
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161 -75.0677 162 -75.4095 163 -75.2995 164 -75.0294 165 -75.2147
166 -75.0111 167 -74.8474 168 -74.9562 169 -74.7326 170 -74.5936
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E-fermi : -0.4747 XC(G=0): -7.8373 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
0.122E+03 0.878E+02 0.173E+02 -.625E-12 -.760E-12 0.629E-12 -.122E+03 -.877E+02 -.174E+02 -.194E-01 -.100E-01 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16304 0.82537 15.93091 -0.007065 0.029863 -0.019806
3.83629 1.28150 7.95939 -0.102641 0.023856 0.018743
1.08903 4.07401 1.95645 0.040849 -0.032459 -0.156470
4.31626 5.42218 5.02720 -0.013807 -0.052175 -0.027562
0.85071 1.43656 8.63283 0.035959 0.021740 -0.000088
2.91796 1.27561 15.01288 -0.040246 0.028926 0.039010
0.12918 3.14915 11.10921 -0.057146 0.009866 0.006075
2.90128 3.39388 12.69116 -0.024262 -0.037612 -0.062229
0.96008 6.20867 16.46260 -0.019067 0.021877 0.002370
4.49960 7.30867 7.53469 -0.043153 -0.002822 -0.017207
1.39597 10.84646 2.37515 -0.007472 -0.045323 0.003700
4.37366 9.95734 2.62507 -0.072612 0.016128 -0.071730
1.68928 6.49393 8.05227 0.005254 -0.021861 0.003948
3.53361 5.55098 14.80398 0.011187 -0.011237 0.023976
0.33264 12.00234 10.65089 0.023025 0.001242 -0.051121
4.24332 10.74805 12.89563 -0.029851 -0.020921 -0.046655
1.66194 12.85961 16.75191 -0.041258 0.098700 0.049512
3.93241 14.28868 4.60677 -0.014980 0.014713 -0.016972
1.18578 15.71088 1.42832 -0.008804 -0.004218 0.053007
3.44533 0.21292 3.03329 -0.014971 0.013122 -0.008774
2.23811 12.63689 8.16294 -0.004604 0.008659 -0.015621
4.26520 12.84842 15.16511 0.022030 0.024710 0.021794
0.67072 16.10708 10.86770 -0.018201 -0.039017 0.016539
2.86026 15.24910 13.58858 -0.035108 -0.024380 0.003596
5.74741 1.06463 16.10136 0.039058 0.055566 0.028334
10.73941 0.17468 6.24081 0.044268 -0.047269 -0.055472
7.99595 3.11648 0.32065 0.022816 -0.069839 -0.017958
10.72445 4.77256 2.95436 -0.036614 0.021546 -0.010762
6.47194 0.25774 9.16132 -0.058764 0.054228 0.033314
9.42651 1.30146 13.41712 -0.044014 0.051600 -0.080535
8.15091 2.71160 8.20667 0.014070 -0.022920 0.037884
9.92054 5.03556 9.45708 0.054942 -0.025719 -0.046806
7.82915 5.00565 14.71925 -0.055775 -0.015104 -0.040477
11.87813 4.84515 5.89976 -0.056636 -0.128570 0.069931
7.49203 7.59190 16.31150 0.000098 0.032076 -0.017340
9.08761 9.76071 2.56836 0.053699 -0.020787 -0.015104
7.26145 8.11978 7.73383 -0.012610 0.042961 -0.002589
9.14036 6.05055 12.27787 -0.014338 0.068470 -0.010419
8.94840 10.92169 13.92431 -0.003060 -0.025562 0.071199
10.30863 14.49420 16.72493 0.043103 0.005379 -0.040968
10.72370 12.70233 8.24682 0.059086 -0.033809 0.005324
7.36919 14.80510 3.38547 -0.000530 -0.048884 0.027867
6.99768 12.24744 8.34880 0.051866 -0.030254 -0.033066
11.34916 11.81389 15.58186 -0.066876 0.067848 0.029632
6.87542 14.26762 10.85843 0.003442 0.000257 -0.009037
9.46375 15.08494 12.35943 -0.029773 0.037524 -0.045232
15.45128 0.83054 6.13480 0.047039 -0.032765 0.047561
13.51978 4.95888 1.73967 0.075010 0.067033 -0.052073
15.69421 5.29359 4.11582 0.163077 0.117765 -0.194929
11.66898 0.94718 9.14301 0.017803 0.054894 0.058287
13.94065 1.11911 15.03365 0.062691 -0.036808 0.002468
12.82953 3.77732 9.59521 0.077529 -0.066016 0.004975
14.51743 4.95306 11.90808 0.003250 -0.028995 -0.061937
13.15502 6.51671 15.65802 -0.043183 -0.091658 -0.061356
0.07994 7.83143 5.73558 0.051828 0.054964 0.038742
12.07177 9.05582 3.11157 0.051956 0.072804 -0.058500
16.41290 10.72288 4.89936 0.015163 -0.120621 -0.012755
14.68528 8.73742 7.80773 0.077457 0.036607 -0.050850
14.93845 7.63208 13.17497 -0.014354 -0.020968 0.015109
12.14429 8.11140 9.37619 0.103749 0.032017 0.148712
15.04294 10.72470 12.57598 0.015078 -0.002589 0.011942
13.10852 11.23534 1.30888 0.036352 0.042240 -0.035981
16.26137 13.33853 6.49971 0.024444 0.036425 -0.051293
13.41581 13.86331 2.81439 0.098014 0.004408 0.014531
16.00722 15.23782 3.95478 -0.010183 0.117744 -0.053565
13.70090 12.35855 7.64249 0.005946 0.036806 0.004364
15.88184 12.48156 15.01502 0.027454 0.064682 0.033014
12.17947 15.32010 11.05314 0.009392 0.089514 0.097099
13.82600 14.59686 15.03123 0.065840 0.067970 -0.033307
0.14777 16.62421 0.57163 0.005944 -0.004721 0.007660
4.55845 2.69103 7.46749 -0.015559 0.086765 -0.065073
4.77428 6.10069 6.45550 0.025721 0.025756 0.032943
3.05380 6.26352 4.38616 0.026538 0.027123 -0.021009
2.47641 1.68706 8.76427 0.030548 -0.029921 -0.031996
0.51973 16.66826 9.30151 -0.005433 -0.004797 0.006683
2.91372 1.99716 13.55507 0.000855 0.045253 -0.032292
0.10809 2.60429 9.56041 0.012009 -0.000145 0.012576
2.66662 4.61350 13.75703 -0.005415 0.032159 0.016392
1.63047 3.41816 11.64485 0.086719 -0.000385 0.069133
1.58391 1.69384 15.85521 0.023869 -0.018114 -0.023171
0.92499 5.55205 1.20681 0.018921 -0.021807 0.033758
2.96397 10.85331 2.74644 0.066580 -0.028661 0.001284
3.23298 6.93032 8.48689 0.003395 -0.005241 -0.043899
1.36498 7.16050 6.53761 -0.044473 0.030926 -0.026226
4.59559 11.47428 14.32692 0.002487 0.018540 0.026140
5.44815 9.70382 12.46371 0.002830 0.011082 0.011094
2.48738 6.25741 15.84454 0.009707 -0.007789 -0.032442
1.08700 11.79342 1.07928 0.008501 0.024430 0.000083
4.21119 15.55632 3.57670 0.005476 -0.015808 0.016105
1.55671 14.35731 0.62654 0.007931 -0.111487 -0.032241
3.57404 0.25338 6.71831 0.040143 -0.055793 0.093914
2.46438 0.81819 4.24575 0.124623 0.027020 0.029147
2.55930 16.56656 1.70117 -0.008574 -0.011543 0.019914
3.50745 13.85186 14.12038 0.007834 0.020624 -0.006291
2.95101 16.34197 14.82052 0.026441 -0.024546 -0.032669
5.59186 13.98002 11.84526 0.006003 0.023614 -0.037421
3.67901 15.79069 12.28901 -0.029521 0.015517 0.018368
3.20831 12.50550 16.38899 0.010837 0.001036 -0.031073
0.78112 12.77162 15.37747 -0.037013 -0.021904 0.017882
5.75002 0.14480 0.73316 -0.017310 -0.009901 -0.075374
6.75483 2.31845 16.36406 -0.026552 -0.046159 0.006869
11.32951 4.37278 4.42443 -0.045572 -0.014066 -0.050089
11.95543 5.38011 2.03672 0.002993 0.000415 0.047194
9.41572 15.97194 6.78150 -0.130396 0.042274 0.034954
4.86264 0.57234 8.99392 0.104925 -0.055928 0.011971
6.69048 15.77087 10.28449 -0.005970 0.002818 -0.032889
9.68016 5.07943 11.07013 -0.023543 0.002317 0.037098
11.41026 4.42270 9.17367 -0.135576 0.061432 0.039948
8.78466 4.12069 8.74906 -0.005641 0.010537 0.045744
4.24036 1.73054 15.88996 0.032713 -0.025975 -0.005600
8.45005 4.32244 16.07684 0.029887 0.025051 -0.021419
7.28787 6.50508 15.06810 0.011255 0.004351 0.013629
10.51137 8.93055 2.63996 -0.073702 0.030694 0.011576
9.31569 11.22567 1.84431 0.033723 0.007467 -0.015338
5.85932 7.53915 8.42007 -0.000272 -0.028308 -0.023191
7.15449 2.98719 6.93428 0.091529 0.009703 -0.006203
8.35968 8.47879 8.92340 0.002502 -0.023605 -0.068912
10.27337 10.78864 14.91496 -0.023595 -0.006170 -0.029383
9.33844 11.53017 12.44478 0.057720 -0.073080 -0.002395
9.04288 5.11172 13.62695 0.012357 -0.019543 -0.004266
4.63449 4.67071 15.64606 -0.000260 0.134059 -0.079170
8.93430 15.34655 16.32459 -0.041351 0.006102 0.027290
12.96158 13.06604 4.16890 -0.000964 0.072370 0.030709
7.33409 15.53154 1.85103 -0.014427 0.024391 -0.046720
9.83113 14.03032 8.51692 -0.044934 0.098021 -0.067508
6.97630 13.11984 6.95518 0.119498 -0.055086 0.069097
5.69679 11.24082 8.50106 -0.052927 -0.162310 -0.114489
12.76183 11.82894 14.79610 0.067948 -0.002215 -0.069462
6.94014 13.14485 9.70368 0.002708 0.052272 0.051281
9.03800 16.65806 12.49014 0.010230 -0.040309 -0.002356
10.63192 14.85307 11.25814 -0.004795 0.002313 0.010807
8.19871 14.18058 11.80919 0.016255 0.016079 -0.018498
10.61313 13.27494 15.66584 0.015265 -0.040514 0.009661
12.22539 14.89209 2.34724 -0.013568 0.116746 -0.072132
13.62566 3.37809 1.30577 0.034469 0.000959 -0.018522
14.39040 5.18532 3.11856 -0.021690 0.017041 -0.007649
11.49499 0.91690 7.52170 0.010903 -0.026341 0.023333
12.30771 16.22271 9.69234 -0.013452 0.015792 -0.034472
13.94891 1.46887 13.38915 0.016659 0.005759 -0.012104
12.70355 2.14554 9.59546 -0.032808 -0.036444 -0.028461
14.38578 6.58476 11.99708 -0.009544 0.021294 0.019887
15.92618 4.53040 11.13756 -0.021205 -0.007141 0.013466
13.26877 4.29647 11.08597 0.031199 0.028851 0.049355
12.52339 1.57611 15.66964 -0.077823 0.011279 -0.007681
10.01220 0.81513 14.89530 0.065989 0.026730 0.009569
0.51751 9.39057 5.44275 -0.022974 0.022713 -0.002437
16.35787 11.72484 6.17642 0.016925 0.054359 -0.013469
0.53149 11.41212 3.65369 0.001898 0.019517 -0.002309
15.46609 7.75491 6.73878 -0.010124 -0.003001 0.003919
10.91170 6.07085 6.39474 -0.054423 0.305661 0.257438
13.94576 4.24883 8.48703 -0.157763 0.055614 -0.022712
14.54210 9.18527 12.77717 0.015277 -0.011924 0.003905
13.61133 7.85807 8.66474 -0.056401 -0.022527 0.035421
15.82761 11.26148 13.91860 0.008191 -0.034762 -0.061646
16.05949 10.79691 11.30250 -0.002845 0.000992 0.036408
13.68102 11.62060 12.33976 -0.022402 0.068422 -0.022449
14.21641 7.24647 14.57718 -0.007403 -0.010096 -0.010734
12.60100 10.60728 2.75670 -0.050934 -0.096297 0.049003
16.31606 14.09602 5.05140 0.030997 -0.102657 0.141937
13.71095 12.72370 1.66530 -0.023752 -0.052029 -0.028006
15.84374 16.67226 4.71437 0.006448 -0.046744 0.016346
0.58286 15.37777 2.91382 -0.018280 0.015665 -0.015815
14.71900 14.81067 3.06351 -0.054688 -0.058343 0.004224
14.78738 13.51382 7.21625 -0.001741 -0.020432 -0.009158
12.38188 13.05130 8.36470 -0.005447 -0.010367 -0.008578
11.07069 8.22866 8.10436 -0.015515 0.034889 -0.084809
15.17737 13.83739 14.42026 -0.017110 -0.005808 0.021502
13.09234 13.95417 10.85290 0.008408 -0.044645 -0.043605
14.18223 16.18683 15.20311 -0.004975 -0.064076 -0.018007
12.54386 16.13342 12.40259 -0.158661 -0.210662 -0.130209
11.73931 11.36966 0.36637 0.021309 -0.007165 0.033140
2.90293 3.62018 1.94418 -0.042196 0.022636 -0.019867
5.71772 5.27101 3.83536 0.001504 0.010213 0.029771
0.40710 1.47326 6.82947 -0.046307 -0.032154 -0.011682
4.45629 3.53285 11.69812 -0.039768 0.004367 0.027423
15.38248 1.96051 15.84235 0.020576 -0.049528 -0.034595
4.01220 8.37134 1.69174 0.024301 0.050722 0.040761
0.32659 7.95244 16.59865 0.042208 -0.066244 -0.021334
4.87759 9.56161 4.37342 0.001373 -0.018080 0.023253
5.58655 11.08903 1.77927 -0.030191 -0.042368 0.037710
1.62334 4.67234 7.75778 -0.014773 0.079316 0.024832
4.38006 6.85690 13.79377 -0.009337 -0.014100 0.031212
0.62054 7.07449 9.44629 0.000954 0.012656 -0.031124
2.57186 9.95771 13.00545 0.047967 0.034949 0.004260
0.10364 7.48413 13.21211 -0.040415 -0.003110 0.019131
3.03511 11.73452 6.70458 -0.016598 0.019479 0.061475
0.95755 13.90171 7.58073 -0.015044 -0.040515 -0.044345
1.39298 11.34957 9.27060 -0.024456 0.022531 0.039861
3.54485 13.58953 9.11163 -0.045269 -0.024161 -0.030433
10.15213 1.35294 4.92757 0.006981 -0.008132 0.042555
9.33366 5.98645 3.09140 0.050994 -0.032027 0.003236
10.71012 2.36852 12.64322 -0.034146 -0.039105 0.028170
7.34829 1.81693 9.64000 -0.019462 -0.034452 -0.025141
6.21965 0.09720 14.60311 0.010081 -0.012919 0.021779
8.39848 10.01489 4.26923 -0.016898 0.003989 0.013019
10.44387 11.92763 6.57769 -0.013442 -0.016002 -0.003376
7.93956 6.92177 6.51327 0.017922 0.007750 0.026534
7.99209 9.21179 10.11798 -0.019994 0.012502 0.013282
10.28559 7.46886 12.61591 -0.023237 -0.066692 -0.031005
12.09790 9.63300 10.42800 -0.001017 -0.034271 -0.043393
6.79257 0.15508 1.68145 0.030388 -0.008344 0.031230
6.50482 9.11161 15.88441 0.023006 -0.045702 0.037256
9.01559 14.05224 3.74929 -0.041375 0.024389 -0.053482
11.89002 15.57417 5.56581 -0.056983 0.068879 0.029938
5.82865 13.54818 15.85179 -0.055022 -0.027321 -0.014725
13.04593 2.26425 1.98015 -0.013180 -0.040289 -0.003406
14.28678 2.17469 5.60332 0.002000 -0.034360 0.017638
16.36015 7.05553 4.11023 -0.059414 -0.147901 -0.016243
0.40186 4.11024 3.69088 -0.113340 0.034080 0.128601
14.68811 16.49913 7.48670 0.012459 -0.003261 -0.030607
14.20998 5.97073 0.34985 0.000732 -0.041949 0.072400
11.88244 7.78519 16.14225 0.023193 -0.015022 -0.004770
12.32301 8.72655 4.90212 -0.003059 -0.025989 0.034100
12.30261 5.03514 14.89351 0.060560 0.079823 0.062907
15.65502 15.84419 11.55840 0.059117 0.007921 -0.056304
14.38140 10.10399 0.58558 -0.026898 0.028103 0.038132
3.82573 4.03620 5.37177 0.015468 0.016869 0.011110
1.42644 0.44804 11.64522 0.007564 0.014888 0.000612
10.25576 3.50291 2.32272 0.022448 0.031608 0.038881
6.94848 16.39390 7.85000 0.013737 -0.022219 -0.008956
6.74076 4.20247 14.13377 0.031884 0.017069 0.015315
8.94437 7.89813 16.42896 0.010433 -0.004216 -0.005277
6.87629 9.39288 7.03791 0.028568 -0.017045 0.027607
6.31323 13.75270 3.43834 0.014330 0.022167 -0.012155
8.25199 11.47913 8.29965 -0.019446 0.026716 0.002080
9.82984 14.53320 13.67071 0.001491 -0.016516 -0.002277
14.56573 4.37559 13.26549 -0.014272 -0.007681 -0.012266
15.66743 9.35861 8.72910 -0.012010 -0.008367 -0.021395
4.09826 3.24919 6.80354 0.030941 -0.040641 0.055156
4.43174 15.20433 12.01895 0.023395 -0.024208 0.002206
8.57083 16.42980 6.96051 0.111870 -0.055266 -0.025604
10.13383 11.30886 1.30253 -0.058943 -0.023933 0.032724
6.18247 2.93203 7.11068 -0.102358 -0.007987 0.024655
4.47283 3.73112 15.85438 -0.029540 -0.092090 0.026312
12.79983 12.11477 3.99499 -0.014446 -0.073931 -0.031494
9.65795 14.71179 7.80787 0.023194 -0.055478 0.061522
12.87991 11.77482 13.80580 -0.020222 0.000902 0.061375
14.80710 1.71739 12.99687 -0.017030 0.005293 0.028560
11.11928 6.77816 7.06766 -0.023740 -0.282462 -0.291625
14.86277 4.00270 8.68518 0.163364 -0.030615 0.044584
0.19028 16.57088 14.77514 -0.001182 0.001430 0.033950
16.15645 2.15060 11.99705 0.001073 -0.003145 -0.025586
0.16258 5.32986 15.55645 0.007693 0.003827 0.010503
0.92402 9.48118 2.07587 -0.001775 0.020710 0.002954
16.08396 13.05434 10.14458 -0.000716 0.004124 -0.003762
4.27952 11.77001 11.79823 -0.000281 -0.002384 0.032131
2.56588 14.40992 5.17228 0.003994 0.004042 -0.003416
1.52877 0.54612 4.22196 -0.130269 -0.020582 -0.010615
1.43591 14.83917 10.78799 -0.018896 0.020449 -0.005360
9.14514 2.19568 0.52358 -0.016067 0.019327 -0.010852
9.26028 1.90456 7.66396 -0.009044 0.006182 0.012115
7.02943 6.95325 0.81859 -0.001403 -0.002517 -0.012249
8.17072 8.92066 1.74585 -0.008706 0.001747 0.028116
7.76049 6.51279 11.92027 0.023042 -0.008960 0.014876
8.48798 9.52921 13.73026 0.010485 0.014436 -0.000341
11.41758 15.47678 16.59227 -0.008885 -0.010764 0.014157
8.25981 15.30394 0.29001 0.027396 -0.002637 -0.041436
7.03478 15.88826 4.35810 -0.007981 0.018459 -0.004288
10.36032 1.17781 9.79203 0.007477 -0.003938 -0.030252
15.22337 12.12519 16.27018 -0.006282 -0.024169 -0.018420
12.69490 14.42181 14.11094 -0.010652 -0.002804 0.010310
3.49069 4.51710 1.70574 0.024648 0.009806 -0.013072
5.41435 4.74163 2.92226 -0.024815 -0.007756 0.015909
5.34276 3.55086 12.34878 0.009666 0.002586 0.003880
0.04939 8.15892 0.87474 -0.009352 0.008814 0.015874
6.59652 10.67045 1.70823 0.018027 -0.020812 0.001549
0.57795 4.35569 7.65781 -0.034101 -0.006635 -0.008234
5.19659 6.42415 13.19964 0.013122 -0.020605 0.009561
0.67817 8.16230 9.58631 0.007065 0.000705 -0.006838
0.49187 7.72642 12.21420 0.002870 0.011486 -0.018964
2.40744 11.70793 5.80585 -0.033126 0.009488 0.001379
4.04560 14.30347 8.43973 0.013727 0.018142 -0.009656
9.35443 2.02369 5.27347 -0.012347 0.014907 0.010112
8.48600 5.50717 3.59817 0.004396 -0.030183 -0.005622
6.21842 0.73219 13.70649 -0.003175 0.011624 0.033904
10.72638 10.86459 6.60084 -0.002024 -0.001494 0.005005
11.07427 9.96279 10.65231 -0.009811 -0.001743 -0.013423
7.61703 0.80870 1.34984 0.022059 0.002892 0.009604
6.91834 10.00036 16.37536 0.018256 0.017673 0.005327
12.23874 14.88623 6.34503 0.007081 -0.018286 0.022947
6.36776 12.80266 16.44957 0.004926 -0.025314 0.000268
15.37946 15.78053 7.93454 -0.005750 0.014808 -0.028063
11.22428 7.38351 0.16107 -0.013071 -0.007032 -0.000624
11.40659 4.79942 15.48797 -0.006444 0.001044 0.008105
15.04959 0.05638 11.35319 -0.018057 0.027290 -0.003759
14.20926 9.09109 0.97002 -0.002098 -0.021309 0.003881
3.11785 2.85554 1.18756 0.023786 -0.014697 -0.013722
6.11771 6.25014 3.53856 0.010559 0.013514 0.003753
4.46452 4.43637 11.07111 -0.016815 0.008815 0.012474
16.11861 8.10928 15.97685 -0.012332 -0.002222 -0.006715
5.23470 11.30731 0.76566 -0.017528 0.003728 -0.005358
2.13658 4.41972 6.82071 0.020678 -0.009262 -0.031959
4.79363 7.64359 14.43597 0.007258 0.004626 0.002586
16.24733 6.78272 9.34854 -0.000298 -0.002689 -0.010062
0.42960 6.46530 13.46220 0.001168 -0.024867 0.000034
3.24949 10.69230 6.97841 -0.003919 -0.026202 0.003764
4.29729 12.89889 9.50604 0.002148 -0.030238 -0.003990
10.96260 1.97740 4.53392 0.018772 0.030691 0.012375
8.99819 6.33114 2.10327 0.001459 -0.010672 0.009677
5.52197 15.95238 14.42701 -0.003678 -0.005720 0.018158
11.02178 12.42660 5.78695 0.011952 0.010597 0.015513
12.60820 10.47786 9.94653 0.015438 0.010781 -0.010193
6.40457 0.51654 2.64786 -0.033970 0.023026 -0.018594
6.53945 9.28856 14.80291 0.002166 0.004171 -0.015967
11.40033 14.98110 4.78888 -0.027207 0.002277 0.009513
5.62807 14.41305 16.49867 -0.011451 0.005375 -0.003096
13.76957 15.97759 7.21823 -0.009056 0.003124 -0.004026
11.26412 8.06489 15.28089 -0.027128 0.011694 -0.010626
12.92939 4.13594 14.89309 0.011400 -0.023316 -0.000988
15.16473 14.99490 11.06846 -0.011720 -0.026671 -0.001908
14.35103 10.06692 16.25500 -0.006130 0.002944 -0.010396
3.21956 3.24165 2.92412 0.017074 -0.006724 0.001249
6.51915 4.69123 4.31766 0.013697 -0.002157 -0.004669
4.52997 2.65729 11.03736 -0.012185 -0.016832 0.003271
1.09290 8.68145 16.30271 0.021585 0.015966 -0.004531
5.65047 12.04066 2.32459 -0.000758 0.020302 0.009956
2.08629 4.10780 8.57353 0.014911 -0.011749 0.011550
3.63498 7.28818 13.11012 -0.014782 0.006905 0.003092
1.00384 6.59434 10.35916 0.016330 -0.016425 -0.010337
0.55463 8.18151 13.92602 -0.000212 0.006652 0.009170
3.99874 12.18915 6.43237 0.004535 0.025669 0.025197
3.12343 14.16864 9.94330 -0.020095 0.008710 -0.002952
9.75447 0.75505 4.09181 0.005384 -0.021646 0.016927
9.63654 6.85931 3.68104 -0.007603 -0.000400 -0.003731
7.21949 16.34075 14.72181 0.011108 -0.006572 0.005554
9.38050 11.99454 6.31826 -0.007092 0.005644 0.013129
12.59800 9.44685 11.38524 0.023285 -0.013130 0.006787
5.45492 9.02483 16.18829 -0.021016 -0.000040 0.003466
12.77167 16.04116 5.10869 0.031286 0.012540 -0.007178
6.48964 13.86045 15.03287 0.019858 0.003252 -0.002089
14.44414 0.54128 8.28225 -0.006037 0.028915 -0.008024
12.33734 8.70406 16.52393 0.005284 0.033303 0.004655
11.96621 5.22363 13.86535 0.006454 0.022522 -0.001767
15.66667 15.65260 12.63834 0.016641 -0.002388 0.021575
15.38580 10.41803 0.89412 0.013162 0.010592 0.002091
7.52457 3.67392 1.61560 -0.012766 0.020714 -0.005530
8.14158 2.03312 13.59518 0.023662 -0.012851 -0.004182
12.85479 8.10676 2.28176 0.002229 -0.004436 0.022295
13.98060 9.76003 7.00772 -0.012999 -0.008167 0.010068
1.15923 0.77031 6.42898 -0.008099 -0.001027 0.031889
15.67023 2.85527 15.26664 0.010283 0.019424 0.005196
3.32957 7.73408 2.27251 -0.025417 -0.009325 0.007708
5.69642 8.83015 4.41325 0.002074 -0.007988 -0.013135
2.29585 9.43171 12.08177 0.000244 -0.018855 -0.010989
0.54309 14.38205 8.47747 -0.023837 0.004186 -0.011011
0.75527 10.73885 8.60909 -0.013466 -0.016187 0.008087
10.31462 2.84059 11.73652 -0.022255 -0.000875 0.002193
8.14524 1.56855 10.36064 0.006895 0.002231 -0.020465
8.04028 9.06312 4.68462 0.007496 0.003912 -0.019257
7.27199 6.91822 5.63985 -0.016159 0.010070 0.007828
10.20079 8.26382 11.86636 -0.004746 -0.000117 -0.013092
9.15890 13.10554 3.21224 0.002293 -0.026040 -0.009608
12.49335 15.59345 1.72617 -0.030255 -0.074407 0.081172
14.14049 2.90308 6.41133 -0.009444 0.040527 0.012713
15.56434 7.69931 3.69056 0.014428 -0.009816 0.024523
1.21506 4.34927 4.39916 -0.002022 0.011745 -0.050164
15.03412 5.36954 16.69233 -0.016603 -0.000916 0.010934
11.79706 7.80858 5.19969 -0.003076 0.010021 -0.023510
0.66738 2.45191 6.39934 -0.003839 0.002660 0.022125
15.09118 2.32307 0.07517 -0.033764 0.025307 0.025546
4.93338 7.79131 1.53108 0.017744 -0.002889 0.004121
4.01491 9.13262 4.89870 -0.006934 -0.012841 -0.017538
2.55245 9.23892 13.83548 -0.000158 -0.028500 0.017517
1.51633 14.69038 7.05282 0.010403 0.017810 -0.000385
2.17168 10.68298 9.67846 0.008230 -0.006470 -0.002254
10.97596 3.17679 13.33577 0.007547 0.023414 0.017061
6.64233 2.48657 10.15776 0.002616 -0.003262 -0.023416
9.17478 10.40253 4.94072 0.009448 0.007134 -0.018329
7.95720 5.90216 6.92075 0.016065 -0.021893 0.003882
10.03444 7.90532 13.59087 -0.005980 0.012669 0.010234
9.83817 14.72822 3.48733 0.026417 0.011822 -0.003001
12.09944 1.98742 1.49497 -0.013887 -0.004984 0.007107
14.63296 2.70237 4.70854 0.024349 0.022410 -0.032358
0.53485 7.13277 3.41893 0.000097 -0.005747 0.030845
0.08015 3.07854 3.92024 0.016409 0.041008 -0.045283
14.67998 6.86054 0.79980 -0.024889 -0.021833 -0.013359
13.39272 8.57355 5.10169 -0.006733 0.000771 -0.015997
10.10023 13.92124 1.29887 -0.007225 -0.013302 0.015519
13.74114 1.41351 1.90354 0.028845 -0.024767 0.021498
11.63871 1.24577 15.36234 0.032821 0.003143 0.004571
15.22418 4.98334 5.48369 0.013166 -0.037621 0.156408
13.30597 1.73675 5.37640 -0.029112 -0.004763 -0.008051
15.04530 10.35889 4.45968 0.007260 0.023687 0.005072
11.97261 9.53870 5.55124 -0.011747 0.016884 -0.025055
1.15286 12.58419 11.75439 0.018630 0.000769 -0.023537
1.80730 10.71885 13.21265 -0.022951 0.020684 0.007520
9.78611 6.36935 8.89006 -0.003119 0.004560 0.016113
11.62039 1.81538 12.39505 0.023196 -0.017773 0.003675
12.87067 2.46750 3.04807 0.006096 0.014425 -0.007329
9.52240 0.14736 15.43348 -0.046042 -0.048689 0.024410
5.34088 8.76974 12.71695 0.004977 0.010830 0.003375
7.01207 9.69443 10.01058 -0.026494 0.004837 0.000394
8.94594 12.38479 12.17623 -0.031567 0.074043 -0.005966
5.65516 10.52600 7.83335 0.016088 0.146397 0.129915
8.75046 9.98035 10.31371 0.010441 -0.006023 -0.007388
7.94039 8.52011 10.96819 0.004752 -0.025677 -0.024811
7.92428 11.77541 14.58307 0.007811 0.001115 -0.010555
11.33074 7.13486 12.64189 0.036598 -0.009811 0.002505
4.18614 8.56788 6.82915 0.012132 -0.002920 0.009752
3.56006 8.54765 0.70505 -0.010503 0.025005 0.002162
11.74165 3.63302 6.74400 -0.029957 0.040532 -0.058005
8.94992 7.16243 6.16725 0.031540 -0.000318 0.007467
10.43841 11.80079 9.38899 0.003651 -0.002471 -0.034947
9.04907 13.86228 4.83139 -0.007612 -0.010596 0.024920
13.28315 5.29422 5.80927 0.027584 0.051965 -0.011172
7.56227 10.72668 4.27506 0.002199 0.004858 -0.013512
5.19439 10.45740 4.92640 -0.003365 -0.000978 -0.018289
4.07446 13.01019 3.87335 0.000092 0.005356 0.008707
4.44525 1.25527 2.78609 -0.013197 -0.013220 -0.001055
3.18178 0.55982 5.86646 -0.036887 0.043725 -0.081939
14.32390 11.49095 8.67924 0.013560 -0.003125 -0.007635
10.12609 8.36691 8.36711 -0.046673 0.029338 0.037013
4.92011 14.35988 5.72724 0.001247 0.002584 -0.019966
6.16402 13.57079 6.66592 -0.114133 0.065338 -0.029471
11.87348 6.89378 10.17866 0.008756 0.012133 -0.028867
13.62055 12.46806 11.82523 0.010688 -0.058672 0.044441
13.24727 11.61127 6.45224 0.001397 -0.003068 -0.009160
12.89592 13.56170 9.95885 0.002476 0.012423 0.024509
0.26872 3.08900 1.18972 0.046009 0.038468 0.038769
2.43110 6.60307 5.06844 -0.031227 0.004789 0.011596
1.43070 15.02933 13.28166 0.025162 0.005159 0.005169
5.13215 13.11566 11.78959 0.000769 -0.023076 0.001267
13.56571 14.08271 16.39295 -0.002626 -0.014743 0.018414
13.19348 0.17924 12.54075 0.140015 0.149271 0.029114
-----------------------------------------------------------------------------------
total drift: 0.081497 0.013432 -0.072643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0721240896 eV
energy without entropy= -2429.1009311522 energy(sigma->0) = -2429.08172644
d Force = 0.1632034E-01[-0.240E-01, 0.566E-01] d Energy = 0.1648532E-01-0.165E-03
d Force =-0.5343556E+02[-0.536E+02,-0.533E+02] d Ewald =-0.5343561E+02 0.550E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016485 1 .order -0.016320 -0.056627 0.023987
(g-gl).g = 0.674E-01 g.g = 0.655E-01 gl.gl = 0.328E+00
g(Force) = 0.655E-01 g(Stress)= 0.000E+00 ortho =-0.193E-02
gamma = 0.20544
trial = 0.86989
opt step = 0.61327 (harmonic = 0.61105) maximal distance =0.00492218
next E = -2429.075658 (d E = -0.02002)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2616965E-02 (-0.6929765E-01)
number of electron 1276.0000763 magnetization
augmentation part 63.0021585 magnetization
free energy = -0.242907474574E+04 energy without entropy= -0.242910347390E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1262821E-02 (-0.1899815E-02)
number of electron 1276.0000763 magnetization
augmentation part 63.0029256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
0.9112
free energy = -0.242907600856E+04 energy without entropy= -0.242910415602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.2420698E-03 (-0.1453306E-03)
number of electron 1276.0000763 magnetization
augmentation part 63.0042104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
0.9409 0.9409
free energy = -0.242907576649E+04 energy without entropy= -0.242910417955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7354957E-04 (-0.7403658E-04)
number of electron 1276.0000763 magnetization
augmentation part 63.0021533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
1.7411 1.0114 0.5192
free energy = -0.242907569294E+04 energy without entropy= -0.242910378681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.3471371E-04 (-0.2266081E-04)
number of electron 1276.0000763 magnetization
augmentation part 63.0022458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
2.1587 0.9814 0.9814 0.5084
free energy = -0.242907565823E+04 energy without entropy= -0.242910383370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.4614703E-06 (-0.4604888E-05)
number of electron 1276.0000763 magnetization
augmentation part 63.0022458 magnetization
free energy = -0.242907565869E+04 energy without entropy= -0.242910377628E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -89.3028 7 -89.2992 8 -88.9236 9 -88.1748 10 -88.9376
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E-fermi : -0.4632 XC(G=0): -7.8381 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10502.04841 10733.61400 11583.01156 -381.21659 -139.50274 -559.67257
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Kinetic 20563.07795 20560.37297 20560.65634 18.19580 48.44890 -6.41262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.0687236 -31.7968658 -47.1857149 1.4235689 -3.2950525 -6.1161852
in kB -8.6116943 -10.9229689 -16.2093993 0.4890293 -1.1319278 -2.1010530
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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0.302E+02 0.187E+02 0.106E+02 -.332E+02 -.194E+02 -.115E+02 0.298E+01 0.749E+00 0.957E+00 0.317E-03 0.375E-03 -.301E-03
0.231E+02 -.288E+02 -.283E+02 -.248E+02 0.328E+02 0.316E+02 0.171E+01 -.397E+01 -.328E+01 0.363E-03 0.662E-03 -.129E-03
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0.217E+02 0.896E+01 -.470E+02 -.226E+02 -.799E+01 0.524E+02 0.903E+00 -.962E+00 -.546E+01 -.241E-03 -.717E-03 0.987E-03
0.341E+02 0.301E+02 -.523E+02 -.378E+02 -.353E+02 0.566E+02 0.370E+01 0.521E+01 -.434E+01 0.396E-03 0.157E-03 -.345E-04
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0.134E+02 0.649E+02 0.573E+02 -.139E+02 -.707E+02 -.626E+02 0.551E+00 0.598E+01 0.540E+01 -.369E-03 0.145E-03 -.240E-03
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0.178E+02 0.298E+02 -.486E+02 -.181E+02 -.333E+02 0.531E+02 0.340E+00 0.354E+01 -.448E+01 0.362E-05 -.632E-04 0.404E-03
0.272E+02 -.870E+00 -.163E+02 -.293E+02 0.267E+01 0.177E+02 0.218E+01 -.181E+01 -.140E+01 0.120E-03 0.564E-04 0.202E-03
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0.706E+01 0.111E+00 0.419E+02 -.929E+01 0.688E+00 -.467E+02 0.223E+01 -.775E+00 0.483E+01 -.278E-03 0.156E-05 0.221E-03
0.108E+02 0.158E+02 0.731E+01 -.111E+02 -.184E+02 -.556E+01 0.290E+00 0.261E+01 -.182E+01 0.462E-03 -.103E-02 0.116E-02
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0.126E+02 0.118E+02 -.347E+02 -.123E+02 -.128E+02 0.401E+02 -.224E+00 0.945E+00 -.536E+01 -.633E-04 -.989E-05 -.911E-04
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0.681E+02 -.203E+02 -.725E+01 -.755E+02 0.214E+02 0.914E+01 0.737E+01 -.110E+01 -.186E+01 0.255E-03 0.107E-04 -.141E-03
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-----------------------------------------------------------------------------------------------
0.123E+03 0.878E+02 0.170E+02 0.192E-11 0.988E-12 -.147E-12 -.123E+03 -.878E+02 -.171E+02 0.168E-01 0.325E-01 -.451E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16302 0.82532 15.93048 -0.000954 0.023896 -0.011921
3.83593 1.28137 7.95961 -0.063051 0.022703 0.014776
1.08921 4.07339 1.95466 0.031665 -0.006180 -0.088837
4.31592 5.42187 5.02697 -0.001788 -0.032974 -0.014306
0.85088 1.43661 8.63246 0.024985 0.005821 0.016756
2.91772 1.27593 15.01345 -0.021269 0.001814 0.015287
0.12869 3.14904 11.10912 -0.027739 0.010430 0.014278
2.90130 3.39389 12.69061 -0.015579 -0.030861 -0.034562
0.95965 6.20913 16.46223 0.000987 0.015141 -0.006667
4.49940 7.30907 7.53521 -0.024734 -0.000852 -0.021196
1.39623 10.84602 2.37503 -0.006640 -0.024839 0.008232
4.37343 9.95729 2.62436 -0.049602 0.014768 -0.042724
1.68946 6.49365 8.05257 0.006636 -0.011890 0.004058
3.53399 5.55089 14.80434 0.002490 -0.003627 0.004569
0.33299 12.00243 10.65067 0.010278 -0.000699 -0.034370
4.24333 10.74804 12.89514 -0.022995 -0.017998 -0.028415
1.66166 12.85995 16.75172 -0.015190 0.066882 0.039328
3.93238 14.28845 4.60695 -0.010461 0.012242 -0.014416
1.18577 15.71083 1.42850 0.000893 -0.003201 0.028041
3.44543 0.21309 3.03293 -0.002201 0.001665 0.004492
2.23847 12.63683 8.16291 -0.007688 0.009123 -0.010200
4.26541 12.84863 15.16553 0.014839 0.016560 0.003317
0.67071 16.10663 10.86780 -0.013573 -0.024932 0.018536
2.86005 15.24927 13.58801 -0.024568 -0.024820 0.010888
5.74743 1.06460 16.10157 0.026874 0.037975 0.015115
10.73956 0.17423 6.24036 0.026981 -0.033094 -0.029237
7.99582 3.11564 0.32085 0.016601 -0.037298 -0.019815
10.72329 4.77250 2.95367 -0.018905 0.022348 -0.006230
6.47193 0.25815 9.16159 -0.040822 0.032901 0.021477
9.42624 1.30185 13.41698 -0.029284 0.033074 -0.060765
8.15070 2.71120 8.20630 0.018891 -0.011624 0.043347
9.92080 5.03552 9.45673 0.028359 -0.016570 -0.027213
7.82876 5.00529 14.71917 -0.036361 -0.001048 -0.036208
11.87794 4.84430 5.90060 -0.057210 -0.066509 0.035189
7.49185 7.59203 16.31164 0.002396 0.023461 -0.017152
9.08785 9.76067 2.56796 0.032100 -0.008880 -0.006999
7.26138 8.12044 7.73377 -0.006804 0.021945 0.003204
9.14010 6.05120 12.27802 -0.006109 0.043528 -0.012044
8.94816 10.92154 13.92438 -0.000913 -0.018099 0.053548
10.30878 14.49450 16.72486 0.025547 0.001645 -0.026793
10.72385 12.70217 8.24732 0.036094 -0.012114 0.001155
7.36897 14.80470 3.38559 0.003387 -0.030420 0.017602
6.99796 12.24703 8.34801 0.028520 -0.021494 -0.005516
11.34904 11.81427 15.58186 -0.050916 0.042770 0.013981
6.87522 14.26763 10.85888 0.006400 0.003734 -0.014804
9.46384 15.08503 12.35949 -0.029283 0.029201 -0.033012
15.45157 0.83026 6.13510 0.029520 -0.023237 0.034414
13.52019 4.95966 1.73891 0.038363 0.055974 -0.029183
15.69571 5.29545 4.11393 0.093909 0.058228 -0.115456
11.66882 0.94748 9.14318 0.015146 0.028253 0.048987
13.94049 1.11904 15.03369 0.047619 -0.030172 0.001028
12.83009 3.77716 9.59496 0.031689 -0.052293 0.014261
14.51799 4.95280 11.90814 -0.007528 -0.011379 -0.047347
13.15444 6.51593 15.65694 -0.022000 -0.049871 -0.033456
0.08013 7.83192 5.73637 0.040070 0.040393 0.017670
12.07204 9.05619 3.11113 0.028041 0.050255 -0.039262
16.41263 10.72273 4.89954 0.013461 -0.079892 -0.010487
14.68548 8.73776 7.80780 0.046556 0.023846 -0.029083
14.93823 7.63190 13.17490 0.000822 -0.004589 0.003022
12.14424 8.11119 9.37656 0.072035 0.031489 0.110433
15.04300 10.72484 12.57578 0.002198 -0.004252 0.007080
13.10892 11.23551 1.30881 0.020681 0.032716 -0.030629
16.26168 13.33891 6.50019 0.013982 0.014904 -0.035395
13.41606 13.86316 2.81475 0.063805 0.011979 0.000104
16.00691 15.23847 3.95443 0.000001 0.062482 -0.026478
13.70076 12.35866 7.64253 0.009476 0.028325 0.003717
15.88177 12.48211 15.01550 0.024534 0.037494 0.009885
12.17974 15.32046 11.05394 -0.003199 0.042184 0.046570
13.82614 14.59711 15.03099 0.045386 0.042470 -0.020912
0.14707 16.62442 0.57201 0.017328 -0.008685 0.002610
4.55844 2.69162 7.46708 -0.005963 0.043335 -0.031841
4.77466 6.10069 6.45633 0.011027 0.015309 0.003064
3.05315 6.26317 4.38558 0.031307 0.026388 -0.007381
2.47675 1.68777 8.76463 0.011858 -0.034654 -0.030161
0.51935 16.66730 9.30126 0.004116 0.027085 -0.002770
2.91372 1.99673 13.55463 0.000535 0.045733 -0.019922
0.10755 2.60488 9.55992 0.018949 -0.013466 0.011539
2.66611 4.61376 13.75724 0.005749 0.018927 0.009337
1.63093 3.41847 11.64472 0.048412 -0.006938 0.049269
1.58407 1.69447 15.85558 0.006686 -0.024394 -0.019283
0.92461 5.55309 1.20668 0.021593 -0.050109 0.044122
2.96470 10.85339 2.74678 0.030070 -0.021707 -0.005973
3.23323 6.93034 8.48764 -0.009573 -0.006557 -0.044729
1.36566 7.15999 6.53693 -0.051235 0.035750 -0.013225
4.59595 11.47374 14.32739 -0.004887 0.026852 0.013653
5.44834 9.70354 12.46354 -0.002450 0.012652 0.011846
2.48801 6.25739 15.84479 -0.016467 -0.003651 -0.021441
1.08648 11.79336 1.07892 0.014838 0.017580 0.008020
4.21175 15.55582 3.57671 -0.009365 0.006069 0.007300
1.55702 14.35687 0.62598 -0.001188 -0.068343 -0.010080
3.57444 0.25281 6.71824 0.019049 -0.031497 0.061669
2.46468 0.81902 4.24594 0.075218 0.004381 0.021339
2.55976 16.56713 1.70040 -0.022378 -0.022064 0.023391
3.50705 13.85186 14.12017 0.014361 0.013069 0.000597
2.95070 16.34099 14.82134 0.024952 0.013474 -0.033373
5.59166 13.98011 11.84629 0.005724 0.013496 -0.045731
3.67916 15.79128 12.28847 -0.019402 -0.001128 0.019627
3.20899 12.50505 16.38963 -0.014167 0.009307 -0.029825
0.78152 12.77186 15.37662 -0.040408 -0.021713 0.024848
5.74921 0.14471 0.73336 0.001961 -0.004947 -0.058973
6.75415 2.31838 16.36352 -0.001272 -0.027354 0.018121
11.33045 4.37213 4.42281 -0.041867 0.002791 0.014926
11.95469 5.37946 2.03679 0.027299 0.009780 0.031092
9.41485 15.97189 6.78176 -0.066512 0.032915 0.015953
4.86302 0.57224 8.99502 0.066998 -0.036845 -0.014188
6.69053 15.77122 10.28491 -0.004841 -0.007002 -0.030926
9.68055 5.07896 11.07088 -0.023646 0.009728 0.010584
11.40971 4.42300 9.17218 -0.077141 0.034193 0.056470
8.78478 4.12070 8.74806 -0.003724 0.009376 0.053297
4.24041 1.73118 15.89050 0.022999 -0.030291 -0.013436
8.45057 4.32286 16.07725 0.013655 0.006233 -0.016561
7.28751 6.50532 15.06763 0.015944 -0.003116 0.019064
10.51063 8.93007 2.63956 -0.031177 0.029596 0.018530
9.31610 11.22607 1.84377 0.010880 -0.006413 0.004652
5.85956 7.53912 8.42100 -0.007187 -0.021014 -0.036577
7.15503 2.98753 6.93321 0.045433 0.001793 0.010545
8.36064 8.47825 8.92344 -0.018127 -0.010337 -0.057616
10.27305 10.78779 14.91504 -0.005230 0.014979 -0.019010
9.33879 11.52998 12.44403 0.034096 -0.043444 0.007367
9.04363 5.11147 13.62710 -0.008034 -0.012510 0.000590
4.63462 4.67120 15.64671 -0.001566 0.077834 -0.065799
8.93359 15.34685 16.32462 -0.006466 -0.002158 0.012213
12.96151 13.06631 4.16991 -0.001945 0.039575 0.007013
7.33457 15.53154 1.84999 -0.020064 0.019234 -0.014518
9.83076 14.03133 8.51679 -0.017971 0.034933 -0.039419
6.97711 13.11980 6.95436 0.065224 -0.032277 0.058026
5.69622 11.23974 8.50067 -0.021997 -0.083151 -0.066651
12.76257 11.82894 14.79530 0.031632 -0.001131 -0.022441
6.94028 13.14476 9.70402 -0.000837 0.037093 0.027380
9.03772 16.65819 12.48976 0.013767 -0.035144 0.005623
10.63153 14.85277 11.25777 0.012138 0.007969 0.011073
8.19876 14.18021 11.80955 0.013222 0.018884 -0.018498
10.61297 13.27525 15.66538 0.016908 -0.041573 0.013068
12.22521 14.89272 2.34668 -0.005666 0.064602 -0.034632
13.62521 3.37906 1.30574 0.028641 -0.034603 -0.009052
14.38963 5.18413 3.11884 0.004577 0.034536 -0.003550
11.49545 0.91819 7.52143 -0.001119 -0.043451 0.014288
12.30832 16.22231 9.69197 -0.022913 0.025769 -0.022978
13.94882 1.46940 13.38814 0.010860 -0.007042 0.010447
12.70358 2.14506 9.59549 -0.021405 -0.009273 -0.021501
14.38577 6.58519 11.99641 -0.007473 0.000991 0.025013
15.92642 4.53074 11.13731 -0.019837 -0.010778 0.013088
13.26855 4.29667 11.08676 0.027340 0.017431 0.020825
12.52276 1.57623 15.67052 -0.036472 0.008602 -0.019722
10.01304 0.81538 14.89611 0.033135 0.012260 -0.003458
0.51753 9.39114 5.44219 -0.016742 -0.007651 0.011880
16.35747 11.72479 6.17760 0.019648 0.037309 -0.034389
0.53142 11.41253 3.65366 0.003310 0.007180 -0.002801
15.46517 7.75446 6.73895 0.016243 0.000165 -0.008391
10.91293 6.07359 6.39653 -0.054977 0.134459 0.128600
13.94514 4.24907 8.48598 -0.089388 0.036913 -0.002986
14.54186 9.18535 12.77727 0.016719 -0.012582 0.001933
13.61069 7.85724 8.66493 -0.020292 0.001064 0.015722
15.82759 11.26063 13.91870 0.009229 -0.004568 -0.039477
16.05941 10.79624 11.30176 -0.000413 0.013071 0.040143
13.68044 11.62101 12.33946 -0.000881 0.034849 -0.007429
14.21711 7.24720 14.57745 -0.026877 -0.026392 0.000733
12.60101 10.60743 2.75747 -0.040086 -0.078889 0.026620
16.31616 14.09475 5.05201 0.018615 -0.037433 0.074839
13.71146 12.72386 1.66474 -0.027552 -0.046137 -0.012748
15.84369 16.67285 4.71323 0.006011 -0.043032 0.032422
0.58339 15.37769 2.91389 -0.026754 0.012382 -0.006660
14.71848 14.81120 3.06271 -0.027584 -0.050672 0.019218
14.78718 13.51405 7.21628 -0.000454 -0.020918 -0.006691
12.38175 13.05160 8.36495 -0.002474 -0.014739 -0.013151
11.07027 8.22745 8.10230 -0.003513 0.048748 -0.024633
15.17743 13.83777 14.41973 -0.013033 -0.012393 0.026539
13.09277 13.95330 10.85264 -0.003142 -0.005577 -0.014506
14.18222 16.18645 15.20365 -0.003250 -0.033142 -0.023191
12.54276 16.13255 12.40324 -0.081593 -0.119305 -0.093646
11.73867 11.36924 0.36697 0.031418 0.001755 0.017774
2.90325 3.61991 1.94464 -0.039400 0.028286 -0.021683
5.71797 5.27076 3.83485 -0.002070 0.015527 0.034348
0.40700 1.47330 6.82882 -0.033928 -0.021488 -0.001264
4.45673 3.53293 11.69783 -0.038794 0.001165 0.026914
15.38264 1.96053 15.84235 0.011725 -0.036644 -0.025108
4.01209 8.37151 1.69154 0.023218 0.033533 0.038813
0.32626 7.95253 16.59894 0.041019 -0.052732 -0.027054
4.87773 9.56173 4.37406 0.000659 -0.018519 0.006432
5.58644 11.08925 1.77903 -0.016472 -0.038181 0.037632
1.62359 4.67231 7.75782 -0.021591 0.061419 0.017358
4.38022 6.85728 13.79349 -0.011111 -0.020305 0.028904
0.62038 7.07453 9.44683 0.000123 0.011375 -0.037809
2.57183 9.95741 13.00531 0.036564 0.037044 0.008112
0.10393 7.48439 13.21201 -0.036810 -0.012041 0.020268
3.03505 11.73460 6.70434 -0.007271 0.013286 0.053540
0.95795 13.90173 7.58134 -0.020884 -0.034390 -0.048344
1.39278 11.34946 9.27072 -0.013902 0.020222 0.028788
3.54480 13.58970 9.11179 -0.031359 -0.025318 -0.025904
10.15193 1.35278 4.92733 0.011109 0.003177 0.036894
9.33308 5.98715 3.09120 0.052804 -0.042183 0.012501
10.71000 2.36871 12.64298 -0.019872 -0.037397 0.029134
7.34815 1.81679 9.64068 -0.012675 -0.022781 -0.035414
6.21967 0.09727 14.60233 0.006855 -0.015135 0.034480
8.39838 10.01483 4.26991 -0.014323 0.003961 -0.002990
10.44393 11.92753 6.57709 -0.013192 -0.014788 0.007429
7.93930 6.92165 6.51303 0.023200 0.005462 0.025076
7.99217 9.21176 10.11852 -0.016238 0.014977 0.001748
10.28534 7.46921 12.61600 -0.009268 -0.062170 -0.027601
12.09794 9.63302 10.42820 -0.004816 -0.028691 -0.043555
6.79279 0.15506 1.68210 0.022261 -0.007306 0.007545
6.50476 9.11181 15.88398 0.016722 -0.039424 0.044265
9.01545 14.05225 3.74959 -0.026888 0.020464 -0.050322
11.88979 15.57400 5.56571 -0.039291 0.059513 0.023458
5.82893 13.54841 15.85183 -0.048580 -0.027225 -0.010910
13.04540 2.26406 1.98091 0.011284 -0.025231 -0.021104
14.28687 2.17486 5.60328 -0.003821 -0.029449 0.012124
16.36007 7.05564 4.10963 -0.048839 -0.116076 -0.000353
0.40149 4.10977 3.69261 -0.079576 0.030615 0.065219
14.68811 16.49890 7.48707 0.008581 0.002618 -0.034991
14.21060 5.97130 0.34948 -0.010171 -0.043784 0.065007
11.88205 7.78534 16.14246 0.028071 -0.011871 -0.002850
12.32314 8.72645 4.90269 -0.002730 -0.020634 0.017021
12.30234 5.03535 14.89334 0.054253 0.054922 0.057020
15.65527 15.84413 11.55871 0.039742 0.010625 -0.053963
14.38155 10.10384 0.58509 -0.022129 0.023681 0.045962
3.82553 4.03601 5.37157 0.014893 0.016619 0.011385
1.42655 0.44812 11.64551 0.003465 0.009849 -0.004913
10.25583 3.50248 2.32223 0.015727 0.031572 0.038156
6.94866 16.39375 7.84905 0.006639 -0.013538 0.010413
6.74034 4.20233 14.13359 0.032259 0.015715 0.015296
8.94456 7.89829 16.42908 0.004419 -0.006183 -0.005759
6.87585 9.39291 7.03743 0.029426 -0.013988 0.028900
6.31321 13.75252 3.43861 0.011237 0.020091 -0.013736
8.25219 11.47885 8.29968 -0.018277 0.024863 0.001198
9.83004 14.53298 13.67170 -0.002563 -0.008376 -0.018872
14.56583 4.37528 13.26660 -0.012259 -0.000470 -0.028509
15.66785 9.35891 8.72964 -0.017630 -0.012444 -0.026499
4.09841 3.24906 6.80358 0.014639 -0.021010 0.032296
4.43215 15.20412 12.01856 0.006409 -0.011350 0.009724
8.57100 16.42955 6.96051 0.071002 -0.031700 -0.017140
10.13399 11.30919 1.30249 -0.040951 -0.022914 0.020967
6.18209 2.93198 7.11087 -0.061935 -0.004738 0.013391
4.47287 3.73034 15.85446 -0.020632 -0.044857 0.015744
12.79979 12.11421 3.99510 -0.008619 -0.036973 -0.023874
9.65790 14.71159 7.80808 0.015784 -0.029487 0.032900
12.88024 11.77482 13.80543 -0.020053 0.000115 0.041104
14.80745 1.71735 12.99634 -0.017567 0.004822 0.029749
11.11798 6.77821 7.06795 0.012833 -0.189502 -0.201003
14.86321 4.00232 8.68533 0.103032 -0.012958 0.028218
0.19020 16.57055 14.77422 0.000361 0.007887 0.042488
16.15625 2.15035 11.99774 0.004826 0.002533 -0.031842
0.16225 5.32955 15.55617 0.011751 0.008323 0.012949
0.92392 9.48086 2.07579 0.000529 0.021166 0.003731
16.08376 13.05442 10.14456 0.003094 0.001577 -0.002248
4.27953 11.77027 11.79751 -0.000412 -0.006602 0.036804
2.56563 14.40987 5.17240 0.007353 0.003841 -0.004552
1.52815 0.54565 4.22204 -0.076035 -0.004448 -0.008868
1.43605 14.83919 10.78806 -0.016854 0.015545 -0.004977
9.14539 2.19564 0.52379 -0.016384 0.015246 -0.011660
9.26041 1.90467 7.66373 -0.009458 0.002825 0.013035
7.02928 6.95297 0.81944 0.001474 0.003028 -0.023971
8.17067 8.92026 1.74520 -0.005347 0.008736 0.032883
7.76029 6.51285 11.92000 0.021304 -0.008243 0.015848
8.48787 9.52887 13.73029 0.009794 0.017831 -0.000694
11.41770 15.47686 16.59209 -0.008871 -0.009324 0.013628
8.25999 15.30393 0.29008 0.009988 -0.002299 -0.024341
7.03484 15.88841 4.35868 -0.006890 0.011154 -0.013420
10.36003 1.17793 9.79255 0.011837 -0.005459 -0.032607
15.22308 12.12523 16.27108 0.000149 -0.018807 -0.028509
12.69453 14.42175 14.11033 -0.001042 -0.000897 0.018790
3.49052 4.51758 1.70574 0.019531 -0.003687 -0.009177
5.41443 4.74148 2.92142 -0.020384 -0.004430 0.024213
5.34306 3.55081 12.34922 0.002323 0.002896 -0.005052
0.04938 8.15899 0.87549 -0.008255 0.006563 0.002900
6.59686 10.67056 1.70817 0.005148 -0.016166 0.002148
0.57764 4.35545 7.65792 -0.016740 -0.000026 -0.007753
5.19680 6.42409 13.19910 0.006123 -0.013939 0.016660
0.67810 8.16263 9.58637 0.006471 -0.006999 -0.006077
0.49204 7.72637 12.21363 0.000650 0.010480 -0.007697
2.40758 11.70777 5.80510 -0.029044 0.009668 0.011189
4.04571 14.30357 8.43937 0.008635 0.012725 -0.001297
9.35409 2.02389 5.27355 -0.001700 0.005898 0.005411
8.48584 5.50732 3.59857 0.006070 -0.024079 -0.011647
6.21846 0.73231 13.70559 -0.003030 0.008215 0.038381
10.72655 10.86420 6.60093 -0.005131 0.008671 0.002021
11.07418 9.96289 10.65259 -0.005346 -0.003004 -0.014706
7.61718 0.80882 1.34935 0.011919 -0.000977 0.016717
6.91833 10.00063 16.37574 0.013282 0.007373 -0.003864
12.23892 14.88614 6.34522 0.003012 -0.013896 0.015511
6.36794 12.80261 16.45002 0.000377 -0.017125 -0.008153
15.37948 15.78055 7.93484 -0.003407 0.009408 -0.025409
11.22404 7.38324 0.16185 -0.006052 -0.000792 -0.013997
11.40634 4.79918 15.48806 -0.001294 0.004997 0.004536
15.04932 0.05650 11.35310 -0.007620 0.016312 -0.000540
14.20919 9.09082 0.97036 -0.000037 -0.009286 -0.004236
3.11716 2.85552 1.18729 0.030648 -0.013294 -0.007837
6.11769 6.25053 3.53833 0.007484 0.000852 0.007204
4.46466 4.43659 11.07063 -0.014553 0.003254 0.017329
16.11836 8.10932 15.97640 -0.005236 -0.002110 0.003096
5.23473 11.30723 0.76510 -0.014966 0.005288 0.001374
2.13681 4.41960 6.82007 0.012751 -0.005656 -0.014162
4.79364 7.64380 14.43640 0.005334 0.000343 -0.005550
16.24696 6.78263 9.34858 0.008394 0.000098 -0.007560
0.42971 6.46506 13.46237 -0.001451 -0.011532 -0.003883
3.24969 10.69218 6.97854 -0.006642 -0.017040 0.000287
4.29768 12.89895 9.50638 -0.006551 -0.021946 -0.009426
10.96292 1.97729 4.53340 0.005776 0.022597 0.018998
8.99828 6.33122 2.10264 -0.002285 -0.007475 0.014003
5.52175 15.95219 14.42678 0.002294 0.000604 0.017569
11.02196 12.42682 5.78619 0.006297 0.004597 0.024339
12.60815 10.47810 9.94647 0.012721 0.004251 -0.006143
6.40474 0.51652 2.64889 -0.028900 0.017827 -0.030135
6.53953 9.28857 14.80213 0.000452 0.003873 -0.003271
11.40060 14.98082 4.78826 -0.025880 0.005347 0.016461
5.62807 14.41325 16.49909 -0.008337 0.000860 -0.009486
13.76949 15.97743 7.21818 -0.004658 0.005362 -0.001526
11.26426 8.06476 15.28013 -0.024315 0.011547 0.003565
12.92936 4.13605 14.89305 0.008705 -0.018778 -0.000482
15.16466 14.99499 11.06814 -0.007735 -0.022014 0.004164
14.35104 10.06693 16.25421 -0.004815 0.001645 0.000377
3.21974 3.24135 2.92525 0.010049 -0.000239 -0.018172
6.51922 4.69100 4.31812 0.008387 0.002602 -0.011850
4.53010 2.65705 11.03691 -0.011084 -0.008692 0.010221
1.09296 8.68149 16.30258 0.013837 0.010080 -0.000409
5.65065 12.04106 2.32494 -0.003915 0.007841 0.000643
2.08630 4.10756 8.57407 0.012033 -0.005762 0.000707
3.63473 7.28829 13.10955 -0.006849 0.003546 0.012055
1.00385 6.59427 10.35983 0.013241 -0.012586 -0.016129
0.55489 8.18178 13.92643 -0.004281 0.000587 -0.000159
3.99915 12.18894 6.43179 -0.005545 0.021899 0.029087
3.12354 14.16877 9.94391 -0.017646 0.005608 -0.011183
9.75429 0.75511 4.09116 0.006263 -0.018622 0.022162
9.63678 6.85951 3.68143 -0.010464 -0.003681 -0.009980
7.21963 16.34073 14.72190 0.004362 -0.003856 0.002130
9.38018 11.99453 6.31804 0.002661 0.004403 0.014365
12.59787 9.44699 11.38577 0.021796 -0.012699 0.000083
5.45463 9.02471 16.18859 -0.008113 0.002245 -0.003812
12.77181 16.04116 5.10845 0.020384 0.008494 -0.000894
6.48967 13.86055 15.03225 0.015511 0.001363 0.008147
14.44415 0.54112 8.28282 -0.005268 0.025736 -0.014022
12.33775 8.70462 16.52438 -0.004864 0.011658 -0.005966
11.96610 5.22331 13.86507 0.004469 0.023280 -0.002404
15.66639 15.65252 12.63900 0.017008 -0.001472 0.009528
15.38611 10.41806 0.89439 0.002389 0.006704 -0.004252
7.52451 3.67421 1.61667 -0.008309 0.010380 -0.023046
8.14138 2.03323 13.59518 0.021984 -0.011869 -0.002746
12.85496 8.10649 2.28129 -0.001278 0.001335 0.025089
13.98060 9.76036 7.00726 -0.009369 -0.012623 0.015881
1.15916 0.77047 6.42862 -0.003884 -0.004257 0.029684
15.67026 2.85545 15.26611 0.007118 0.011305 0.013283
3.32968 7.73380 2.27274 -0.020790 -0.001791 0.001062
5.69673 8.82994 4.41329 -0.005688 -0.000508 -0.010479
2.29567 9.43168 12.08102 0.002542 -0.014973 0.003209
0.54313 14.38216 8.47805 -0.019344 0.002966 -0.015231
0.75526 10.73886 8.60860 -0.010688 -0.012913 0.013741
10.31477 2.84073 11.73591 -0.020493 -0.001357 0.009307
8.14531 1.56844 10.36112 0.005891 0.003276 -0.021964
8.04003 9.06273 4.68502 0.010557 0.011221 -0.021887
7.27188 6.91812 5.63913 -0.011509 0.009243 0.016803
10.20086 8.26413 11.86603 -0.004909 -0.003693 -0.004842
9.15895 13.10549 3.21197 0.000589 -0.018208 -0.001862
12.49323 15.59328 1.72604 -0.017325 -0.045524 0.056012
14.14047 2.90316 6.41225 -0.006419 0.028798 -0.006629
15.56410 7.69937 3.69025 0.015642 -0.008315 0.023840
1.21541 4.34936 4.40024 -0.008223 0.006851 -0.056881
15.03427 5.36945 16.69206 -0.014163 0.000785 0.012095
11.79698 7.80842 5.19998 -0.000057 0.012202 -0.023105
0.66770 2.45233 6.39892 -0.008678 -0.007052 0.024785
15.09143 2.32304 0.07609 -0.029320 0.019371 0.002594
4.93335 7.79107 1.53094 0.012393 0.002813 0.005414
4.01467 9.13268 4.89911 -0.000415 -0.010045 -0.020431
2.55239 9.23875 13.83615 0.000651 -0.019128 0.001567
1.51631 14.69032 7.05247 0.008726 0.014993 0.005904
2.17177 10.68299 9.67858 0.004698 -0.005423 -0.003847
10.97609 3.17696 13.33612 0.003354 0.014956 0.006443
6.64218 2.48670 10.15815 0.004223 -0.004328 -0.023686
9.17499 10.40261 4.94123 0.004265 0.004297 -0.021561
7.95696 5.90169 6.92104 0.015861 -0.005380 -0.003195
10.03436 7.90528 13.59151 -0.003986 0.012088 0.000001
9.83837 14.72840 3.48716 0.014301 0.003989 0.001579
12.09964 1.98749 1.49433 -0.016293 -0.004563 0.015271
14.63306 2.70263 4.70759 0.016158 0.012242 -0.007350
0.53473 7.13256 3.41851 0.005202 0.000229 0.028195
0.08010 3.07749 3.92064 0.014603 0.053009 -0.041555
14.68035 6.86078 0.80040 -0.025165 -0.021018 -0.021085
13.39319 8.57358 5.10194 -0.015623 0.000778 -0.016658
10.10018 13.92097 1.29983 -0.004428 -0.004882 -0.005807
13.74122 1.41303 1.90278 0.015955 -0.004685 0.029761
11.63875 1.24588 15.36231 0.016950 -0.002194 0.001403
15.22237 4.98258 5.48514 0.042174 -0.013911 0.087404
13.30562 1.73643 5.37630 -0.012351 0.003283 -0.003415
15.04516 10.35846 4.45954 0.007868 0.024884 0.006159
11.97263 9.53877 5.55189 -0.009235 0.011412 -0.029774
1.15290 12.58447 11.75530 0.012760 -0.004488 -0.033647
1.80712 10.71909 13.21272 -0.011893 0.008884 0.003682
9.78621 6.36957 8.88952 -0.004211 -0.001636 0.022002
11.62071 1.81533 12.39476 0.009415 -0.010763 0.008113
12.87039 2.46762 3.04930 0.008903 0.008877 -0.026746
9.52220 0.14690 15.43403 -0.029350 -0.025926 0.006692
5.34083 8.76942 12.71693 0.004531 0.014828 0.002681
7.01198 9.69478 10.01058 -0.016464 -0.003654 0.000329
8.94561 12.38549 12.17571 -0.014986 0.036701 0.006660
5.65520 10.52644 7.83378 0.009860 0.088242 0.077029
8.75059 9.98086 10.31379 0.003449 -0.015636 -0.007079
7.94025 8.52015 10.96912 0.005885 -0.020125 -0.034241
7.92393 11.77556 14.58345 0.012606 -0.002265 -0.015051
11.33090 7.13486 12.64190 0.021393 -0.005925 0.001881
4.18592 8.56812 6.82872 0.013129 -0.007166 0.015169
3.56012 8.54737 0.70456 -0.010579 0.023958 0.006548
11.74253 3.63240 6.74496 -0.037723 0.040814 -0.060516
8.95001 7.16268 6.16685 0.018821 -0.005200 0.013447
10.43831 11.80048 9.38988 0.004205 0.003859 -0.041891
9.04925 13.86227 4.83221 -0.008549 -0.008346 0.007717
13.28503 5.29430 5.80919 -0.012145 0.036921 -0.007475
7.56204 10.72679 4.27514 0.007579 0.000193 -0.011413
5.19456 10.45793 4.92698 -0.005843 -0.010380 -0.023998
4.07448 13.00988 3.87298 -0.000418 0.009969 0.013564
4.44553 1.25561 2.78608 -0.015524 -0.016602 -0.000272
3.18130 0.55991 5.86546 -0.015832 0.028556 -0.037581
14.32399 11.49060 8.67982 0.007980 0.004130 -0.016542
10.12584 8.36666 8.36705 -0.029889 0.026175 0.028832
4.92046 14.35992 5.72794 -0.005461 0.001099 -0.026900
6.16326 13.57117 6.66552 -0.062195 0.036941 -0.011839
11.87346 6.89349 10.17907 0.006752 0.014753 -0.029258
13.62052 12.46796 11.82519 0.008304 -0.036521 0.030316
13.24704 11.61092 6.45172 0.004642 0.003595 0.001864
12.89600 13.56172 9.95899 -0.001877 0.004410 0.005279
0.26814 3.08865 1.18958 0.043818 0.035224 0.031364
2.43131 6.60320 5.06874 -0.028072 0.002289 0.004999
1.43040 15.02920 13.28174 0.024911 0.006266 0.002290
5.13190 13.11548 11.78947 0.005920 -0.011394 0.003323
13.56551 14.08256 16.39386 0.001551 -0.008464 -0.002393
13.19425 0.18001 12.54059 0.078254 0.084003 0.022729
-----------------------------------------------------------------------------------
total drift: 0.094313 0.013317 -0.081982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0756586895 eV
energy without entropy= -2429.1037762817 energy(sigma->0) = -2429.08503122
d Force = 0.3552869E-02[ 0.298E-04, 0.708E-02] d Energy = 0.3534600E-02 0.183E-04
d Force = 0.1579607E+02[ 0.158E+02, 0.158E+02] d Ewald = 0.1579607E+02-0.256E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3610281E-02 (-0.6305169E+00)
number of electron 1276.0000745 magnetization
augmentation part 63.0364129 magnetization
free energy = -0.242907926851E+04 energy without entropy= -0.242910723407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1150005E-01 (-0.1591468E-01)
number of electron 1276.0000744 magnetization
augmentation part 63.0330849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
0.8933
free energy = -0.242909076856E+04 energy without entropy= -0.242911994652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1869906E-02 (-0.9081333E-03)
number of electron 1276.0000744 magnetization
augmentation part 63.0301319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
0.9780 0.9780
free energy = -0.242908889866E+04 energy without entropy= -0.242911713543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.5048637E-03 (-0.6040585E-03)
number of electron 1276.0000744 magnetization
augmentation part 63.0355281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
1.8726 0.9985 0.4989
free energy = -0.242908839379E+04 energy without entropy= -0.242911737011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.2558588E-03 (-0.2034156E-03)
number of electron 1276.0000744 magnetization
augmentation part 63.0351667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.0440 0.9936 0.9936 0.4989
free energy = -0.242908813793E+04 energy without entropy= -0.242911667658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.8353658E-05 (-0.3770360E-04)
number of electron 1276.0000744 magnetization
augmentation part 63.0343920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
2.2262 1.1038 1.1038 0.5054 0.7149
free energy = -0.242908814629E+04 energy without entropy= -0.242911677504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1859924E-05 (-0.8491553E-05)
number of electron 1276.0000744 magnetization
augmentation part 63.0343920 magnetization
free energy = -0.242908814443E+04 energy without entropy= -0.242911686343E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -89.3072 7 -89.3083 8 -88.9102 9 -88.1827 10 -88.9270
11 -88.7811 12 -87.5494 13 -88.5721 14 -88.5635 15 -87.9803
16 -88.4535 17 -89.3434 18 -88.3381 19 -89.4858 20 -89.0697
21 -87.2820 22 -88.6976 23 -87.7589 24 -88.5122 25 -88.9977
26 -88.1568 27 -88.5740 28 -88.0251 29 -88.7079 30 -88.1029
31 -88.1225 32 -88.6289 33 -88.5841 34 -87.7731 35 -87.7642
36 -88.1108 37 -88.5024 38 -88.2876 39 -88.2291 40 -88.4125
41 -88.0474 42 -88.0853 43 -88.7182 44 -89.1549 45 -89.3573
46 -88.6586 47 -87.8690 48 -88.3625 49 -87.8485 50 -88.7598
51 -88.4459 52 -89.1930 53 -89.0131 54 -87.5301 55 -89.0140
56 -88.3217 57 -88.9584 58 -88.4390 59 -88.7648 60 -88.1762
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106 -75.3097 107 -74.9266 108 -75.1360 109 -74.9122 110 -75.4499
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126 -75.1189 127 -75.0197 128 -74.8381 129 -75.2990 130 -74.9309
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136 -74.6675 137 -74.8651 138 -74.9179 139 -75.1991 140 -75.0879
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146 -75.2144 147 -75.2012 148 -75.2158 149 -75.1927 150 -74.3787
151 -75.0531 152 -75.1297 153 -74.9992 154 -75.1511 155 -75.0041
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161 -75.0899 162 -75.4415 163 -75.3272 164 -75.0244 165 -75.2141
166 -74.9376 167 -74.8555 168 -74.9391 169 -74.7587 170 -74.6021
171 -75.4160 172 -52.2599 173 -52.7776 174 -52.6532 175 -52.6433
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186 -52.3163 187 -52.2961 188 -52.4336 189 -52.0912 190 -52.3219
191 -52.2231 192 -52.0124 193 -52.5284 194 -52.5564 195 -52.4118
196 -52.3874 197 -52.4055 198 -54.0191 199 -52.4301 200 -52.2599
201 -55.8244 202 -52.3399 203 -52.3152 204 -52.1843 205 -52.3438
206 -53.7964 207 -52.2577 208 -52.5859 209 -52.3980 210 -52.0116
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E-fermi : -0.4781 XC(G=0): -7.8361 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9163.54946 -9215.20508 -8208.50181 -591.17163 -243.91900 -629.50643
Hartree 10518.88230 10745.99622 11590.67208 -380.60625 -138.23488 -556.93582
E(xc) -5347.52981 -5348.19516 -5348.27382 -0.27831 -0.90362 -0.31844
Local -17227.81489-17403.66137-19278.18496 958.92084 325.88592 1188.34159
n-local -910.60363 -913.33762 -914.23321 -4.42618 3.96113 -2.36898
augment 346.70571 347.43158 349.41264 1.24735 2.00925 1.00913
Kinetic 20566.25612 20563.82200 20569.80511 18.15708 48.23775 -6.47145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0392848 -26.5350659 -42.6895826 1.8428996 -2.9634396 -6.2504012
in kB -7.2274876 -9.1154172 -14.6648725 0.6330792 -1.0180110 -2.1471594
external PRESSURE = -10.3359258 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.323E+02 -.349E+02 0.200E+02 -.354E+02 0.419E+02 -.223E+02 0.313E+01 -.696E+01 0.241E+01 -.449E-03 -.352E-03 0.987E-03
0.134E+02 0.654E+02 0.577E+02 -.140E+02 -.715E+02 -.633E+02 0.560E+00 0.609E+01 0.550E+01 -.895E-03 0.700E-03 0.874E-03
-.233E+02 -.297E+02 -.158E+02 0.273E+02 0.338E+02 0.169E+02 -.392E+01 -.410E+01 -.113E+01 -.707E-03 0.159E-03 0.111E-02
0.178E+02 0.299E+02 -.487E+02 -.181E+02 -.334E+02 0.531E+02 0.332E+00 0.356E+01 -.448E+01 -.738E-03 0.232E-03 0.107E-02
0.273E+02 -.909E+00 -.163E+02 -.295E+02 0.274E+01 0.177E+02 0.219E+01 -.181E+01 -.140E+01 -.101E-03 -.265E-03 0.226E-03
-.315E+02 0.333E+01 -.672E+01 0.367E+02 -.494E+01 0.684E+01 -.522E+01 0.160E+01 -.122E+00 0.416E-03 -.607E-03 0.416E-03
-.992E+00 -.329E+02 0.950E+01 0.286E+00 0.357E+02 -.111E+02 0.709E+00 -.276E+01 0.155E+01 -.981E-03 -.488E-03 0.312E-03
0.707E+01 0.161E+00 0.419E+02 -.928E+01 0.631E+00 -.467E+02 0.222E+01 -.774E+00 0.480E+01 -.427E-03 0.465E-04 -.382E-03
0.108E+02 0.160E+02 0.709E+01 -.111E+02 -.187E+02 -.526E+01 0.299E+00 0.264E+01 -.183E+01 0.127E-02 0.803E-03 -.116E-02
-.213E+02 -.134E+02 0.304E+02 0.266E+02 0.145E+02 -.321E+02 -.521E+01 -.105E+01 0.178E+01 0.577E-03 -.138E-02 -.511E-03
0.146E+02 0.332E+02 -.170E+02 -.152E+02 -.351E+02 0.195E+02 0.639E+00 0.191E+01 -.250E+01 -.164E-03 0.418E-03 0.275E-03
0.125E+02 0.118E+02 -.347E+02 -.123E+02 -.128E+02 0.400E+02 -.225E+00 0.947E+00 -.534E+01 -.221E-03 0.431E-03 -.763E-03
-.211E+02 -.104E+02 0.256E+01 0.242E+02 0.114E+02 -.272E+01 -.306E+01 -.967E+00 0.154E+00 -.317E-03 -.172E-02 0.662E-04
0.407E+02 -.276E+02 -.561E+01 -.449E+02 0.311E+02 0.567E+01 0.414E+01 -.354E+01 -.783E-01 -.140E-03 0.390E-03 -.963E-03
-.249E+02 -.341E+02 -.243E+02 0.265E+02 0.385E+02 0.270E+02 -.153E+01 -.439E+01 -.273E+01 -.815E-03 0.301E-03 -.691E-03
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-.381E+02 -.420E+02 -.145E+02 0.404E+02 0.445E+02 0.139E+02 -.229E+01 -.243E+01 0.615E+00 -.129E-02 -.283E-03 0.168E-03
0.412E+01 -.224E+02 0.575E+02 -.710E+01 0.246E+02 -.641E+02 0.299E+01 -.216E+01 0.668E+01 -.100E-02 0.458E-03 -.984E-03
-.107E+02 0.267E+02 -.180E+02 0.121E+02 -.285E+02 0.202E+02 -.134E+01 0.181E+01 -.219E+01 0.818E-03 0.278E-03 -.136E-03
0.681E+02 -.200E+02 -.710E+01 -.755E+02 0.211E+02 0.897E+01 0.737E+01 -.107E+01 -.184E+01 0.201E-02 -.915E-03 -.348E-03
-.232E+02 0.290E+01 -.117E+02 0.251E+02 -.260E+01 0.138E+02 -.185E+01 -.295E+00 -.218E+01 -.113E-02 0.397E-03 -.969E-03
0.628E+02 -.375E+02 0.432E+02 -.693E+02 0.412E+02 -.457E+02 0.656E+01 -.379E+01 0.258E+01 -.918E-03 0.200E-03 -.595E-03
0.905E+01 0.493E+01 -.194E+02 -.956E+01 -.754E+01 0.211E+02 0.516E+00 0.260E+01 -.175E+01 0.789E-03 -.127E-02 0.300E-03
0.655E+01 -.474E+02 0.413E+02 -.725E+01 0.540E+02 -.452E+02 0.709E+00 -.656E+01 0.394E+01 0.646E-03 0.286E-03 0.656E-03
0.159E+02 0.296E+02 0.174E+02 -.169E+02 -.312E+02 -.200E+02 0.974E+00 0.161E+01 0.263E+01 0.890E-03 0.643E-03 -.386E-03
0.155E+01 0.438E+02 0.524E+02 -.288E+01 -.468E+02 -.591E+02 0.134E+01 0.306E+01 0.666E+01 0.661E-03 0.109E-02 0.684E-03
0.119E+02 0.702E+01 0.240E+01 -.136E+02 -.903E+01 -.397E+01 0.168E+01 0.201E+01 0.157E+01 0.631E-03 -.172E-03 0.487E-03
0.310E+02 -.249E+02 -.274E+02 -.360E+02 0.277E+02 0.326E+02 0.506E+01 -.279E+01 -.525E+01 -.722E-03 -.727E-03 -.298E-04
0.291E+02 0.111E+02 0.180E+02 -.322E+02 -.116E+02 -.186E+02 0.314E+01 0.543E+00 0.606E+00 -.233E-03 0.632E-03 0.321E-03
0.396E+02 0.850E+02 0.676E+01 -.434E+02 -.919E+02 -.703E+01 0.382E+01 0.689E+01 0.271E+00 -.102E-03 0.434E-05 0.565E-03
0.809E+01 -.495E+01 -.234E+02 -.863E+01 0.380E+01 0.264E+02 0.542E+00 0.114E+01 -.295E+01 0.566E-03 0.654E-03 0.142E-03
-.419E+02 -.485E+02 -.401E+01 0.467E+02 0.540E+02 0.529E+01 -.487E+01 -.556E+01 -.128E+01 0.866E-03 0.102E-02 -.856E-04
-----------------------------------------------------------------------------------------------
0.123E+03 0.882E+02 0.172E+02 -.618E-12 0.767E-12 -.391E-13 -.123E+03 -.882E+02 -.173E+02 0.184E-01 0.194E-02 0.422E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16303 0.82633 15.93092 0.001495 -0.001886 0.013246
3.83429 1.28251 7.95970 0.051531 -0.016125 0.025807
1.09004 4.07446 1.95503 0.011159 -0.065567 -0.049147
4.31656 5.42127 5.02690 -0.018922 -0.010187 0.006046
0.85147 1.43673 8.63387 0.000361 0.024002 -0.044296
2.91740 1.27533 15.01285 0.013613 0.065864 -0.017480
0.12865 3.14966 11.10985 0.016166 0.009846 0.003541
2.90066 3.39270 12.69044 0.013638 0.048476 0.010435
0.96059 6.20875 16.46276 -0.015506 -0.031189 0.057577
4.49889 7.30820 7.53332 -0.013349 0.003538 -0.022956
1.39544 10.84600 2.37559 0.027293 -0.005854 -0.016069
4.37202 9.95795 2.62422 -0.011794 -0.018085 -0.012238
1.68933 6.49378 8.05210 -0.015859 0.027636 -0.026990
3.53328 5.55095 14.80376 -0.031897 0.013912 -0.005423
0.33265 12.00222 10.64981 0.002094 -0.002195 -0.016942
4.24243 10.74738 12.89509 0.012707 0.028496 0.012915
1.66167 12.86177 16.75362 -0.028999 -0.028411 -0.024956
3.93205 14.28940 4.60603 -0.014189 0.005638 -0.009956
1.18582 15.71081 1.42920 -0.015722 -0.050459 0.001151
3.44513 0.21281 3.03384 -0.002580 0.008522 -0.033821
2.23742 12.63729 8.16258 -0.025962 0.000021 -0.008113
4.26553 12.84882 15.16478 -0.017056 0.007729 0.029220
0.67022 16.10663 10.86829 0.018325 -0.003409 -0.028479
2.85957 15.24797 13.58962 0.001848 -0.001499 -0.016901
5.74842 1.06610 16.10172 0.025536 -0.008201 0.003422
10.74028 0.17392 6.24020 -0.028147 -0.013583 0.013664
7.99671 3.11597 0.31968 0.015810 -0.025770 -0.018773
10.72499 4.77347 2.95488 0.014891 0.000101 -0.003532
6.47040 0.25854 9.16183 0.028564 0.007465 -0.006386
9.42570 1.30228 13.41496 -0.022462 -0.016829 -0.004203
8.15186 2.71159 8.20872 -0.003191 -0.004577 -0.004971
9.92134 5.03498 9.45643 -0.017768 0.046589 0.014996
7.82819 5.00601 14.71796 -0.010507 -0.012580 0.010849
11.87615 4.84355 5.90019 -0.083307 0.043120 0.082932
7.49231 7.59265 16.31069 0.018541 -0.002950 0.011297
9.08857 9.76041 2.56854 0.010074 -0.013179 0.007405
7.26127 8.11989 7.73402 -0.027690 0.017650 -0.044625
9.14042 6.05150 12.27726 -0.019394 0.001778 0.001553
8.94863 10.92117 13.92628 -0.005504 -0.005822 0.004071
10.30943 14.49393 16.72398 0.022515 0.005883 -0.024002
10.72492 12.70205 8.24633 0.017236 0.004673 -0.003110
7.36955 14.80438 3.38601 -0.021408 -0.003832 0.000572
6.99847 12.24707 8.34946 -0.010623 -0.045566 0.033538
11.34735 11.81511 15.58239 0.070750 -0.005823 0.006752
6.87588 14.26774 10.85737 0.006142 0.040589 0.011169
9.46255 15.08596 12.35812 0.032865 -0.027795 -0.028693
15.45208 0.82996 6.13579 0.016290 -0.011367 0.033736
13.52079 4.96016 1.73938 0.064890 -0.045409 -0.006929
15.69615 5.29377 4.11351 0.082483 0.087214 -0.097593
11.66973 0.94794 9.14469 -0.038728 0.015792 -0.032431
13.94264 1.11803 15.03365 -0.050410 -0.016838 0.046401
12.83012 3.77550 9.59602 -0.030054 0.017112 0.003818
14.51654 4.95291 11.90622 0.032708 0.013718 0.005252
13.15482 6.51568 15.65793 -0.009316 -0.063412 -0.011640
0.08127 7.83243 5.73538 -0.031651 -0.035443 0.008211
12.07255 9.05733 3.11056 0.004047 -0.017546 0.005317
16.41371 10.72000 4.89875 -0.000507 -0.008169 0.012105
14.68682 8.73795 7.80656 0.006419 -0.017415 -0.030631
14.93872 7.63210 13.17516 -0.053943 -0.040195 0.041901
12.14707 8.11282 9.37998 -0.013525 0.000424 -0.036108
15.04296 10.72440 12.57647 -0.013518 0.022016 0.009239
13.10886 11.23640 1.30780 -0.011943 -0.040145 0.037215
16.26157 13.33868 6.49783 -0.006000 0.006510 0.006238
13.41796 13.86394 2.81400 -0.044509 -0.033129 -0.006948
16.00757 15.23949 3.95415 -0.031997 -0.007748 0.031719
13.70142 12.35952 7.64259 -0.004201 0.000946 -0.010689
15.88285 12.48239 15.01487 -0.020112 -0.005267 0.014173
12.17906 15.32130 11.05404 -0.012544 -0.023242 -0.096240
13.82757 14.59820 15.03069 0.019794 -0.008639 -0.016232
0.14919 16.62365 0.57132 -0.007996 0.006489 -0.001075
4.55824 2.69202 7.46674 0.016535 0.001560 0.020169
4.77428 6.10126 6.45472 0.024563 0.001428 0.019943
3.05571 6.26492 4.38652 -0.025743 0.041763 0.003406
2.47648 1.68496 8.76272 -0.000210 0.015422 0.017854
0.52031 16.67034 9.30169 -0.013445 -0.070673 0.047988
2.91374 1.99937 13.55480 -0.002783 -0.035835 0.040310
0.10940 2.60314 9.56139 0.002122 0.040304 0.029515
2.66739 4.61394 13.75715 -0.021903 0.000403 -0.017192
1.63181 3.41755 11.64686 -0.043184 -0.004309 -0.012253
1.58399 1.69223 15.85408 0.012930 0.016464 0.002121
0.92623 5.54902 1.20862 0.006824 0.114192 -0.089646
2.96432 10.85240 2.74584 0.005178 -0.002525 0.002606
3.23234 6.93006 8.48438 0.000865 -0.008265 -0.015553
1.36230 7.16242 6.53785 0.037914 -0.016413 0.018023
4.59501 11.47589 14.32692 0.004193 -0.031470 -0.019977
5.44785 9.70460 12.46433 0.013138 0.006052 0.003926
2.48605 6.25728 15.84345 0.029928 -0.006641 -0.025539
1.08813 11.79415 1.07999 0.001445 0.008794 0.017234
4.21022 15.55708 3.57698 0.025363 -0.033473 0.011760
1.55633 14.35519 0.62677 -0.011769 0.049425 0.043067
3.57434 0.25280 6.72074 -0.021202 -0.025301 -0.049617
2.46692 0.81746 4.24635 -0.104665 -0.006422 0.057672
2.55794 16.56510 1.70290 0.020633 0.006841 0.015801
3.50843 13.85236 14.12063 -0.002829 0.023691 -0.010733
2.95230 16.34354 14.81835 0.011353 -0.062244 -0.016771
5.59230 13.98042 11.84240 -0.034483 0.003405 -0.003875
3.67812 15.78999 12.29034 -0.012833 0.007342 -0.000700
3.20702 12.50635 16.38715 0.008929 0.003768 -0.016455
0.77915 12.77054 15.37934 0.034215 0.002976 0.035265
5.75099 0.14473 0.73070 -0.004174 -0.024360 -0.026325
6.75552 2.31749 16.36534 -0.018926 -0.013752 -0.004683
11.32689 4.37359 4.42677 -0.060244 -0.023774 -0.111617
11.95728 5.38120 2.03784 -0.025701 -0.015708 0.062003
9.41415 15.97324 6.78182 0.089400 -0.051955 -0.025227
4.86478 0.57106 8.99218 -0.040196 0.007666 -0.018391
6.69025 15.77023 10.28287 -0.005124 0.016738 -0.015612
9.67883 5.08031 11.06971 -0.019946 -0.002349 0.043558
11.40793 4.42367 9.17744 0.049554 -0.027297 0.027132
8.78438 4.12103 8.75217 -0.038595 -0.033420 0.014294
4.24118 1.72869 15.88885 0.000730 0.007668 -0.001905
8.45001 4.32222 16.07576 0.023038 0.018347 -0.026780
7.28887 6.50470 15.06932 -0.005503 0.015113 -0.007845
10.51099 8.93220 2.64111 -0.034493 -0.002404 0.006329
9.31566 11.22500 1.84507 -0.006505 0.026421 -0.002421
5.85878 7.53837 8.41765 -0.005489 -0.030287 0.000087
7.15563 2.98689 6.93585 -0.018964 0.009013 0.005506
8.35794 8.47899 8.92116 0.034357 0.010977 0.020180
10.27353 10.79014 14.91415 -0.010955 -0.033000 0.000760
9.33936 11.52873 12.44587 0.008866 0.020610 -0.026523
9.04175 5.11151 13.62681 0.032104 -0.003703 -0.038932
4.63429 4.67313 15.64285 0.021916 -0.098579 0.015064
8.93482 15.34613 16.32501 -0.023633 0.010865 -0.004649
12.96158 13.06725 4.16807 -0.015263 -0.020523 0.019486
7.33281 15.53228 1.85160 0.001314 -0.005749 -0.046166
9.83086 14.03056 8.51557 -0.006191 0.008122 0.000398
6.97790 13.11866 6.95827 -0.063714 0.083784 -0.062637
5.69657 11.23883 8.49896 -0.001300 0.097347 0.105582
12.76224 11.82890 14.79612 0.006468 0.000743 0.030674
6.93996 13.14635 9.70434 0.006746 -0.029448 -0.024860
9.03883 16.65659 12.49077 -0.016812 0.045525 -0.007011
10.63280 14.85370 11.25896 -0.054405 -0.009610 0.001326
8.19916 14.18170 11.80810 -0.006490 -0.002333 -0.025485
10.61395 13.27303 15.66684 -0.030963 0.052582 0.011274
12.22538 14.89384 2.34655 -0.012994 -0.078626 0.075984
13.62724 3.37571 1.30546 0.046429 0.119131 -0.027912
14.39143 5.18794 3.11811 -0.037250 -0.001685 -0.023418
11.49445 0.91385 7.52253 0.028525 0.001837 0.051934
12.30618 16.22413 9.69186 0.015167 -0.036096 0.007891
13.94943 1.46802 13.39064 -0.032084 -0.018382 -0.044121
12.70270 2.14570 9.59460 0.004853 -0.026514 -0.005781
14.38552 6.58432 11.99876 -0.011731 0.018010 -0.006517
15.92515 4.52962 11.13832 0.011350 -0.000664 -0.014111
13.27005 4.29691 11.08589 -0.027880 -0.011218 0.009034
12.52268 1.57631 15.66792 0.050812 0.015768 0.001985
10.01255 0.81532 14.89428 0.019776 -0.004910 0.019317
0.51685 9.38965 5.44381 0.013033 0.053709 -0.022652
16.35906 11.72630 6.17383 0.017738 -0.011793 -0.032157
0.53170 11.41195 3.65363 -0.003223 0.005336 0.009561
15.46772 7.75541 6.73829 -0.034887 0.002750 0.016438
10.90827 6.07297 6.39768 -0.079845 -0.147826 -0.112815
13.94305 4.24997 8.48806 0.149625 -0.011130 0.000615
14.54301 9.18470 12.77713 0.006813 -0.005930 0.006485
13.61125 7.85903 8.66513 0.010102 -0.007717 0.012033
15.82799 11.26223 13.91699 0.022779 -0.011194 -0.011785
16.05955 10.79813 11.30482 0.026223 -0.001035 -0.014036
13.68162 11.62147 12.33980 -0.012948 -0.026167 0.024217
14.21463 7.24467 14.57691 0.028147 0.009978 -0.031490
12.59946 10.60412 2.75688 0.011683 0.045894 -0.029884
16.31666 14.09598 5.05357 0.014853 0.010686 -0.019764
13.70934 12.72177 1.66542 0.011443 0.037270 0.001233
15.84403 16.66999 4.71684 0.008182 -0.005772 0.001227
0.58127 15.37833 2.91349 0.000868 0.012455 -0.024320
14.71851 14.80816 3.06511 0.036645 0.009949 0.011666
14.78757 13.51277 7.21596 0.025993 0.010834 -0.019505
12.38193 13.05041 8.36393 -0.000099 0.008101 0.002610
11.07103 8.23183 8.10567 0.003292 0.041660 -0.002728
15.17682 13.83650 14.42185 0.000876 0.025857 -0.013266
13.09175 13.95490 10.85263 0.010451 -0.038982 -0.051722
14.18212 16.18598 15.20163 0.020206 -0.002941 -0.006694
12.54197 16.12984 12.39832 0.129721 0.163538 0.106472
11.74120 11.37020 0.36639 -0.022718 -0.006026 0.002117
2.90107 3.62154 1.94285 0.036316 -0.045219 -0.016254
5.71737 5.27187 3.83722 0.010143 -0.020349 -0.023471
0.40593 1.47239 6.83013 -0.008745 -0.015965 0.006181
4.45434 3.53281 11.69947 0.012595 -0.000495 -0.007899
15.38274 1.95911 15.84140 0.016491 0.008153 0.014339
4.01319 8.37244 1.69343 -0.024416 0.015178 -0.021812
0.32851 7.95033 16.59731 -0.013446 0.004387 0.040514
4.87746 9.56077 4.37297 -0.016624 0.003783 -0.014286
5.58605 11.08735 1.78095 -0.026142 0.008689 -0.027897
1.62224 4.67470 7.75839 0.029821 -0.014690 -0.011028
4.37946 6.85572 13.79516 0.005480 0.021406 -0.005668
0.62071 7.07487 9.44426 0.017467 -0.017547 0.023475
2.57327 9.95945 13.00592 -0.016241 -0.038575 -0.007866
0.10192 7.48340 13.21299 0.016938 0.018517 -0.023747
3.03490 11.73493 6.70688 -0.035504 -0.003920 -0.005413
0.95632 13.90039 7.57822 0.016670 0.017426 0.024486
1.39266 11.35045 9.27157 -0.017229 -0.020531 0.002819
3.54370 13.58839 9.11046 -0.020499 0.018774 -0.009387
10.15278 1.35324 4.92924 0.001929 -0.019990 0.005214
9.33630 5.98409 3.09210 -0.037566 0.036547 -0.028701
10.70950 2.36689 12.64459 -0.007401 0.031545 -0.022968
7.34797 1.81621 9.63792 -0.009131 -0.021442 0.044578
6.21989 0.09656 14.60527 0.011865 0.019620 -0.008418
8.39804 10.01511 4.26838 0.017843 0.013512 0.005750
10.44331 11.92717 6.57862 0.010545 0.011649 -0.014191
7.94073 6.92211 6.51449 -0.020283 0.011572 -0.004854
7.99138 9.21240 10.11745 -0.007711 -0.032604 -0.026623
10.28550 7.46611 12.61476 -0.009151 0.034627 0.018951
12.09767 9.63189 10.42612 0.037036 0.040677 0.072446
6.79317 0.15481 1.68103 -0.006051 -0.005343 0.020436
6.50551 9.10989 15.88655 0.003868 0.021501 -0.050758
9.01473 14.05300 3.74705 -0.006727 -0.015908 0.024001
11.88878 15.57662 5.56681 0.016364 -0.038997 0.002813
5.82651 13.54688 15.85133 0.022655 0.012118 -0.001621
13.04694 2.26350 1.97852 -0.058327 -0.024068 0.036144
14.28654 2.17339 5.60382 0.033559 0.005347 0.001388
16.35838 7.05101 4.11087 0.031999 -0.002798 -0.026367
0.39924 4.11192 3.69147 -0.022026 0.039367 0.006241
14.68843 16.49948 7.48496 -0.007657 -0.002404 0.026085
14.20891 5.96844 0.35271 0.011936 0.007468 -0.042556
11.88393 7.78457 16.14192 -0.027129 -0.006240 -0.023101
12.32276 8.72588 4.90214 -0.010754 0.020359 -0.019191
12.30497 5.03700 14.89587 -0.015855 -0.006742 -0.038173
15.65625 15.84466 11.55602 0.001123 -0.018989 0.033860
14.38040 10.10505 0.58786 0.003414 -0.005032 -0.043918
3.82651 4.03703 5.37243 0.006175 -0.001774 0.009831
1.42644 0.44834 11.64471 0.004090 0.010428 0.004085
10.25629 3.50458 2.32470 0.022053 0.013791 0.026081
6.94852 16.39355 7.85144 0.014283 -0.019360 -0.009824
6.74245 4.20322 14.13455 -0.012155 -0.009236 -0.006185
8.94434 7.89772 16.42861 0.018639 0.002441 -0.005935
6.87789 9.39230 7.03953 0.017524 0.001146 0.010495
6.31368 13.75367 3.43752 0.001045 0.004553 -0.008425
8.25107 11.48037 8.29967 0.014079 0.003204 0.009696
9.82951 14.53313 13.66891 -0.001857 -0.016223 -0.000786
14.56516 4.37590 13.26318 -0.013915 -0.015749 0.000669
15.66629 9.35782 8.72751 0.021693 0.011719 0.005160
4.09865 3.24854 6.80472 -0.019056 0.025808 -0.017650
4.43154 15.20414 12.01973 0.011187 -0.015632 0.005087
8.57334 16.42887 6.95986 -0.077232 0.049880 0.013354
10.13209 11.30763 1.30336 -0.010737 -0.013351 0.001593
6.18052 2.93190 7.11099 0.014414 -0.003606 0.013090
4.47200 3.73026 15.85490 0.001472 0.087467 -0.015169
12.79955 12.11397 3.99396 -0.001756 0.014552 -0.015667
9.65860 14.71089 7.80889 0.005203 0.005173 -0.004005
12.87878 11.77482 13.80776 -0.014943 -0.000949 -0.006605
14.80604 1.71761 12.99858 0.031169 0.020038 -0.000366
11.12118 6.77090 7.05970 0.073984 0.068495 0.047203
14.86621 4.00263 8.68609 -0.117215 0.042111 -0.013781
0.19037 16.57154 14.77774 -0.003614 -0.017735 0.006179
16.15686 2.15096 11.99508 -0.012194 -0.021241 -0.003561
0.16339 5.33051 15.55725 -0.004997 -0.006785 0.007636
0.92416 9.48234 2.07611 -0.012512 -0.008656 -0.003608
16.08429 13.05432 10.14451 -0.006201 0.007751 -0.008409
4.27949 11.76947 11.80041 -0.001415 0.015647 0.007450
2.56643 14.41011 5.17197 -0.008485 0.005916 0.000815
1.52657 0.54647 4.22153 0.062627 0.034651 -0.001302
1.43512 14.83974 10.78773 -0.011077 0.007218 -0.005559
9.14425 2.19630 0.52292 0.010304 -0.000251 -0.006703
9.25978 1.90455 7.66472 0.004997 0.005385 0.013011
7.02965 6.95367 0.81675 -0.003150 -0.007153 0.001985
8.17058 8.92142 1.74782 -0.014677 -0.010009 0.013651
7.76152 6.51241 11.92116 -0.000836 0.006195 0.010019
8.48847 9.53026 13.73021 0.002995 -0.010357 0.004914
11.41712 15.47633 16.59298 0.005515 -0.002532 0.004869
8.26000 15.30385 0.28901 0.010235 -0.007077 -0.018491
7.03446 15.88852 4.35695 -0.006629 0.017686 0.003249
10.36108 1.17746 9.79022 -0.016050 0.009574 -0.009749
15.22369 12.12444 16.26812 -0.017463 -0.029820 -0.001457
12.69525 14.42184 14.11231 -0.010753 0.000101 0.003622
3.49162 4.51644 1.70538 0.022474 0.026143 -0.018158
5.41348 4.74163 2.92409 -0.020046 0.002661 0.024950
5.34252 3.55103 12.34810 -0.000634 0.001052 0.009659
0.04909 8.15908 0.87402 0.009130 -0.006266 -0.022123
6.59635 10.66972 1.70839 0.013229 -0.023654 0.006640
0.57765 4.35595 7.65739 -0.037402 -0.002493 -0.005999
5.19660 6.42368 13.20087 0.003840 -0.022258 0.011321
0.67849 8.16167 9.58602 0.007756 0.025150 -0.007771
0.49170 7.72687 12.21452 -0.017205 0.000336 0.011698
2.40619 11.70847 5.80710 -0.006593 0.013617 0.035452
4.04581 14.30385 8.44008 0.003299 0.000785 -0.003837
9.35474 2.02368 5.27359 -0.021921 0.018984 0.021561
8.48640 5.50610 3.59730 0.022782 -0.032189 -0.002614
6.21826 0.73238 13.70893 -0.002806 0.005601 0.033018
10.72600 10.86535 6.60082 0.005289 -0.036767 0.008286
11.07416 9.96257 10.65144 0.001555 -0.010683 -0.017476
7.61733 0.80854 1.35101 0.036580 0.012930 -0.002663
6.91886 10.00035 16.37480 0.016484 0.010756 0.014683
12.23865 14.88580 6.34541 -0.012823 0.021536 -0.007147
6.36758 12.80207 16.44878 -0.007607 -0.021943 0.000333
15.37931 15.78086 7.93324 -0.002814 0.012287 -0.022718
11.22432 7.38377 0.15969 -0.011336 -0.012991 0.012115
11.40682 4.79987 15.48804 0.015699 0.008295 0.004382
15.04959 0.05686 11.35327 -0.012454 0.019257 -0.010529
14.20933 9.09104 0.96950 -0.006420 -0.020205 0.017151
3.11977 2.85506 1.18755 0.005036 0.011200 0.000472
6.11803 6.24974 3.53908 0.010165 0.030315 0.002256
4.46382 4.43625 11.07230 -0.022255 0.007930 0.010454
16.11868 8.10916 15.97746 0.008775 -0.013148 -0.006495
5.23410 11.30759 0.76632 -0.004651 -0.009654 0.028272
2.13682 4.41964 6.82088 -0.003279 0.009850 0.001694
4.79381 7.64338 14.43529 0.008222 0.007121 0.015067
16.24806 6.78282 9.34820 -0.019480 -0.005755 -0.017091
0.42943 6.46512 13.46186 0.001171 -0.034229 0.005486
3.24902 10.69178 6.97828 -0.001440 -0.016129 0.007936
4.29662 12.89800 9.50532 -0.007317 -0.025810 -0.006583
10.96246 1.97837 4.53520 0.021631 0.027714 0.008550
8.99800 6.33077 2.10449 0.019474 -0.027275 0.026650
5.52230 15.95260 14.42793 -0.014808 -0.016399 0.020832
11.02183 12.42654 5.78870 0.011397 0.012150 0.008340
12.60875 10.47777 9.94636 0.008176 -0.001280 -0.010262
6.40330 0.51724 2.64559 -0.039289 0.028241 0.001734
6.53939 9.28869 14.80364 0.004432 -0.009607 0.028418
11.39905 14.98162 4.79019 -0.014141 0.019708 0.020596
5.62776 14.41286 16.49786 -0.014705 -0.005892 -0.003319
13.76948 15.97797 7.21823 -0.011032 0.002715 -0.010334
11.26304 8.06547 15.28185 -0.006331 0.000760 -0.004793
12.92976 4.13511 14.89311 -0.001393 0.008199 0.005180
15.16451 14.99397 11.06895 -0.005717 -0.011418 -0.005178
14.35083 10.06697 16.25587 -0.010000 0.011043 0.029018
3.21975 3.24198 2.92220 0.007979 -0.000501 -0.000483
6.51940 4.69157 4.31672 0.022398 -0.009946 0.011010
4.52941 2.65722 11.03825 -0.014830 -0.008066 0.006840
1.09337 8.68179 16.30283 0.020754 0.003802 -0.008037
5.65013 12.04053 2.32423 0.000255 0.007455 0.014507
2.08673 4.10784 8.57297 -0.002050 0.011471 -0.000508
3.63499 7.28820 13.11120 -0.010350 0.000318 0.004084
1.00433 6.59395 10.35782 0.008097 -0.003687 -0.032195
0.55418 8.18123 13.92558 -0.002300 0.005778 0.017031
3.99808 12.19021 6.43411 0.004992 0.022229 0.025569
3.12265 14.16871 9.94222 -0.013811 -0.004755 -0.010633
9.75491 0.75428 4.09337 0.015098 -0.006533 0.028389
9.63588 6.85895 3.68024 0.000626 -0.002649 0.007206
7.21950 16.34062 14.72179 0.028457 -0.015086 0.012463
9.38096 11.99472 6.31906 -0.034322 0.007048 0.007342
12.59896 9.44621 11.38467 -0.002577 0.002675 -0.027540
5.45492 9.02504 16.18782 -0.023518 -0.005379 0.016006
12.77229 16.04148 5.10892 0.002881 0.005173 0.003108
6.49020 13.86040 15.03385 -0.003707 -0.007575 0.008327
14.44393 0.54243 8.28108 0.003925 0.007665 -0.028344
12.33672 8.70390 16.52322 0.021293 0.046689 0.014189
11.96650 5.22485 13.86557 0.034155 0.015784 0.066670
15.66762 15.65263 12.63797 0.020793 0.008915 -0.036072
15.38556 10.41825 0.89365 0.020601 0.014695 0.013184
7.52432 3.67401 1.61356 -0.012195 0.022470 0.003653
8.14264 2.03255 13.59508 -0.005895 0.002689 -0.008363
12.85456 8.10710 2.28323 0.010419 -0.018842 0.004123
13.98024 9.75919 7.00883 -0.017253 0.008378 -0.006470
1.15916 0.76998 6.43049 -0.009810 -0.001279 0.030645
15.67047 2.85551 15.26771 0.007799 0.008785 -0.001285
3.32866 7.73432 2.27230 -0.006465 0.003052 0.005141
5.69587 8.83037 4.41281 0.023987 -0.029339 -0.014677
2.29614 9.43117 12.08272 0.009725 0.002350 0.004975
0.54232 14.38204 8.47626 -0.013057 -0.019914 -0.043120
0.75486 10.73835 8.61015 -0.002042 -0.000428 0.016309
10.31368 2.84039 11.73755 -0.008310 -0.014125 0.020015
8.14539 1.56880 10.35928 -0.007621 0.000714 -0.028862
8.04095 9.06397 4.68335 -0.005815 -0.024019 -0.004114
7.27167 6.91869 5.64128 0.000284 0.010775 0.020309
10.20054 8.26335 11.86654 -0.001219 -0.022250 -0.007682
9.15886 13.10491 3.21247 0.000662 -0.018134 -0.017392
12.49283 15.59190 1.72844 0.024208 0.084944 -0.056460
14.14027 2.90410 6.41008 -0.007048 0.028138 0.015933
15.56520 7.69893 3.69181 0.010688 -0.024080 0.024382
1.21437 4.34943 4.39583 0.022655 0.026367 -0.012547
15.03342 5.36966 16.69308 -0.012120 -0.011806 0.011081
11.79714 7.80922 5.19849 -0.025561 -0.025923 -0.007125
0.66671 2.45120 6.40075 -0.005092 0.005599 0.015547
15.08979 2.32384 0.07426 -0.025931 0.006735 0.001259
4.93388 7.79168 1.53144 0.012751 0.002892 0.008382
4.01515 9.13218 4.89748 -0.025268 -0.023307 -0.001257
2.55253 9.23837 13.83480 0.005254 -0.008151 0.011881
1.51668 14.69101 7.05342 -0.002337 -0.002327 -0.000862
2.17177 10.68275 9.67818 -0.000475 0.007530 -0.002728
10.97594 3.17717 13.33563 -0.001935 0.001805 0.012969
6.64266 2.48626 10.15643 0.005414 -0.002670 -0.024761
9.17472 10.40260 4.93935 0.011446 0.008561 -0.012585
7.95806 5.90247 6.92032 0.015186 -0.036992 0.015802
10.03437 7.90581 13.59018 0.003511 -0.016479 -0.028781
9.83850 14.72817 3.48758 0.027292 0.015760 -0.011833
12.09859 1.98718 1.49625 -0.001117 -0.010640 -0.005801
14.63345 2.70254 4.70929 0.017849 0.006357 -0.019742
0.53518 7.13302 3.42047 -0.030746 -0.017664 0.047330
0.08077 3.08171 3.91823 -0.016080 -0.038255 -0.019818
14.67862 6.85947 0.79835 -0.014682 -0.001545 0.009644
13.39162 8.57356 5.10079 0.025866 -0.005031 -0.004690
10.10011 13.92135 1.29759 -0.005101 -0.017743 0.021340
13.74165 1.41384 1.90551 0.047775 -0.065571 0.006087
11.63932 1.24556 15.36243 -0.023313 -0.020242 -0.020892
15.22775 4.98365 5.48543 0.018435 -0.031253 0.107412
13.30588 1.73723 5.37638 -0.046605 -0.018111 -0.011814
15.04576 10.36029 4.46006 -0.004391 0.007739 -0.001939
11.97223 9.53905 5.54941 -0.014465 0.018401 -0.012395
1.15330 12.58372 11.75212 0.025899 0.008840 -0.011935
1.80705 10.71892 13.21272 -0.019706 0.024985 0.009406
9.78584 6.36905 8.89148 -0.000136 0.014667 0.005946
11.62041 1.81502 12.39566 0.017642 -0.020545 0.004459
12.87131 2.46770 3.04570 0.003086 0.015873 0.016524
9.52149 0.14688 15.43314 -0.016426 -0.007211 -0.012006
5.34110 8.77065 12.71708 0.005861 -0.003659 0.005956
7.01154 9.69392 10.01059 -0.041645 0.018859 0.000517
8.94573 12.38542 12.17706 0.012226 -0.018971 0.023520
5.65548 10.52889 7.83582 -0.000787 -0.081678 -0.081118
8.75046 9.97919 10.31335 0.021279 0.012155 -0.008173
7.94076 8.51930 10.96588 0.000980 -0.032899 -0.009155
7.92514 11.77516 14.58209 -0.011311 0.014367 0.007155
11.33138 7.13465 12.64197 0.034300 -0.015636 -0.000960
4.18688 8.56736 6.83020 0.001412 0.018113 -0.006413
3.55960 8.54886 0.70583 0.011257 0.017754 0.034008
11.73926 3.63525 6.74064 -0.037167 -0.029410 0.002775
8.95053 7.16196 6.16819 0.045101 0.008274 0.001932
10.43867 11.80128 9.38642 -0.001170 -0.018284 -0.005634
9.04855 13.86198 4.83080 -0.012650 0.001549 -0.023366
13.28063 5.29555 5.80907 0.022566 0.047552 -0.006231
7.56281 10.72656 4.27454 -0.021544 0.021963 -0.014399
5.19397 10.45643 4.92486 0.002474 0.017363 -0.002253
4.07442 13.01091 3.87427 0.000528 -0.005316 -0.002888
4.44436 1.25427 2.78609 -0.000170 0.000974 -0.009839
3.18171 0.56081 5.86612 0.010802 -0.000717 0.020731
14.32410 11.49150 8.67797 0.018935 -0.010738 0.006158
10.12523 8.36817 8.36826 0.005389 0.022178 0.029771
4.91952 14.35988 5.72546 0.015247 0.003958 -0.004020
6.16249 13.57179 6.66590 0.064365 -0.034019 0.036939
11.87375 6.89467 10.17710 0.010618 -0.010922 0.000970
13.62090 12.46679 11.82642 0.007614 0.016743 -0.003549
13.24769 11.61180 6.45288 0.000009 -0.006298 -0.013948
12.89576 13.56185 9.95891 0.001552 0.016653 0.029744
0.27101 3.09073 1.19106 0.018548 -0.001818 0.010557
2.42980 6.60302 5.06830 0.009701 -0.015583 -0.022926
1.43197 15.02972 13.28165 -0.009417 -0.003479 0.005353
5.13263 13.11543 11.78986 0.014184 -0.004677 -0.000166
13.56598 14.08255 16.39187 -0.000743 -0.007864 0.020793
13.19561 0.18159 12.54178 -0.068612 -0.078732 -0.003724
-----------------------------------------------------------------------------------
total drift: 0.080697 0.011549 -0.104871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0881444283 eV
energy without entropy= -2429.1168634291 energy(sigma->0) = -2429.09771743
d Force = 0.1229996E-01[-0.111E-01, 0.357E-01] d Energy = 0.1248574E-01-0.186E-03
d Force =-0.4193786E+02[-0.420E+02,-0.419E+02] d Ewald =-0.4193790E+02 0.379E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012486 1 .order -0.012300 -0.035655 0.011055
(g-gl).g = 0.446E-01 g.g = 0.453E-01 gl.gl = 0.655E-01
g(Force) = 0.453E-01 g(Stress)= 0.000E+00 ortho =-0.116E-03
gamma = 0.68116
trial = 0.78765
opt step = 0.60459 (harmonic = 0.60124) maximal distance =0.00413229
next E = -2429.089427 (d E = -0.01377)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.8077679E-03 (-0.3398363E-01)
number of electron 1276.0000751 magnetization
augmentation part 63.0264069 magnetization
free energy = -0.242908895406E+04 energy without entropy= -0.242911771492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.5815659E-03 (-0.8425992E-03)
number of electron 1276.0000751 magnetization
augmentation part 63.0276185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
0.8830
free energy = -0.242908953562E+04 energy without entropy= -0.242911805962E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1083592E-03 (-0.4187691E-04)
number of electron 1276.0000751 magnetization
augmentation part 63.0280618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0254
1.0254 1.0254
free energy = -0.242908942726E+04 energy without entropy= -0.242911814381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.2977101E-04 (-0.3263568E-04)
number of electron 1276.0000751 magnetization
augmentation part 63.0265992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
1.8534 1.0094 0.4924
free energy = -0.242908939749E+04 energy without entropy= -0.242911794762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1561467E-04 (-0.1324457E-04)
number of electron 1276.0000751 magnetization
augmentation part 63.0267265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.0191 0.9638 0.9638 0.4906
free energy = -0.242908938188E+04 energy without entropy= -0.242911804480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.7192139E-06 (-0.1749909E-05)
number of electron 1276.0000751 magnetization
augmentation part 63.0267265 magnetization
free energy = -0.242908938260E+04 energy without entropy= -0.242911803002E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4294 2 -89.2070 3 -87.7113 4 -88.6433 5 -88.9750
6 -89.3071 7 -89.3079 8 -88.9142 9 -88.1816 10 -88.9288
11 -88.7815 12 -87.5516 13 -88.5734 14 -88.5666 15 -87.9815
16 -88.4546 17 -89.3455 18 -88.3391 19 -89.4850 20 -89.0714
21 -87.2831 22 -88.7002 23 -87.7588 24 -88.5129 25 -89.0001
26 -88.1596 27 -88.5758 28 -88.0235 29 -88.7113 30 -88.1032
31 -88.1239 32 -88.6331 33 -88.5859 34 -87.7763 35 -87.7656
36 -88.1130 37 -88.5061 38 -88.2889 39 -88.2306 40 -88.4123
41 -88.0485 42 -88.0863 43 -88.7195 44 -89.1561 45 -89.3597
46 -88.6610 47 -87.8708 48 -88.3601 49 -87.8527 50 -88.7623
51 -88.4453 52 -89.1924 53 -89.0159 54 -87.5311 55 -89.0178
56 -88.3257 57 -88.9574 58 -88.4405 59 -88.7641 60 -88.1804
61 -89.2495 62 -89.0271 63 -88.8573 64 -89.1411 65 -89.4230
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9169.47439 -9220.83996 -8206.70351 -591.59961 -244.87671 -630.20786
Hartree 10514.94375 10743.15473 11588.97718 -380.74625 -138.54257 -557.58437
E(xc) -5347.27275 -5347.93213 -5348.01096 -0.27745 -0.90038 -0.31910
Local -17218.11577-17395.55486-19277.56431 959.39270 327.07152 1189.71895
n-local -910.87767 -913.64891 -914.08123 -4.44307 3.90648 -2.37645
augment 346.69624 347.43040 349.35727 1.25069 2.01434 1.01096
Kinetic 20565.52611 20563.03009 20567.69279 18.16394 48.28422 -6.45786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9601134 -27.7462769 -43.7183842 1.7409474 -3.0431043 -6.2157335
in kB -7.5438138 -9.5314966 -15.0182899 0.5980563 -1.0453777 -2.1352502
external PRESSURE = -10.6978668 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.146E+02 0.332E+02 -.170E+02 -.152E+02 -.351E+02 0.195E+02 0.637E+00 0.191E+01 -.250E+01 0.295E-04 -.640E-04 -.179E-04
0.125E+02 0.118E+02 -.347E+02 -.123E+02 -.128E+02 0.400E+02 -.224E+00 0.947E+00 -.534E+01 0.320E-04 0.185E-04 0.654E-04
-.211E+02 -.104E+02 0.256E+01 0.242E+02 0.114E+02 -.272E+01 -.306E+01 -.965E+00 0.153E+00 0.345E-04 0.247E-03 0.898E-04
0.407E+02 -.276E+02 -.559E+01 -.449E+02 0.311E+02 0.566E+01 0.414E+01 -.354E+01 -.771E-01 -.128E-03 0.282E-04 0.155E-03
-.249E+02 -.341E+02 -.243E+02 0.265E+02 0.385E+02 0.270E+02 -.153E+01 -.438E+01 -.273E+01 0.810E-04 0.341E-04 0.160E-03
-.211E+02 0.228E+02 0.126E+01 0.213E+02 -.256E+02 -.287E+01 -.262E+00 0.281E+01 0.161E+01 0.795E-04 -.602E-04 0.655E-04
-.381E+02 -.420E+02 -.145E+02 0.404E+02 0.444E+02 0.139E+02 -.229E+01 -.243E+01 0.615E+00 0.130E-03 0.332E-04 -.647E-04
0.415E+01 -.224E+02 0.575E+02 -.715E+01 0.246E+02 -.642E+02 0.300E+01 -.216E+01 0.669E+01 0.510E-04 -.931E-04 0.114E-03
-.107E+02 0.266E+02 -.180E+02 0.121E+02 -.285E+02 0.202E+02 -.134E+01 0.180E+01 -.219E+01 -.431E-04 -.377E-04 -.206E-04
0.681E+02 -.200E+02 -.713E+01 -.755E+02 0.211E+02 0.901E+01 0.737E+01 -.108E+01 -.184E+01 0.621E-03 -.606E-04 -.253E-03
-.232E+02 0.288E+01 -.117E+02 0.251E+02 -.258E+01 0.138E+02 -.185E+01 -.295E+00 -.218E+01 0.119E-03 -.971E-05 0.102E-03
0.629E+02 -.375E+02 0.432E+02 -.694E+02 0.413E+02 -.457E+02 0.658E+01 -.380E+01 0.259E+01 0.125E-03 -.664E-05 0.862E-04
0.905E+01 0.491E+01 -.194E+02 -.955E+01 -.751E+01 0.211E+02 0.513E+00 0.260E+01 -.175E+01 -.647E-04 0.110E-03 -.209E-03
0.652E+01 -.474E+02 0.413E+02 -.722E+01 0.539E+02 -.452E+02 0.706E+00 -.655E+01 0.393E+01 -.917E-04 -.841E-04 0.599E-05
0.159E+02 0.295E+02 0.174E+02 -.169E+02 -.312E+02 -.200E+02 0.973E+00 0.161E+01 0.263E+01 -.581E-04 -.118E-03 0.137E-06
0.156E+01 0.438E+02 0.525E+02 -.290E+01 -.468E+02 -.591E+02 0.134E+01 0.306E+01 0.666E+01 0.758E-05 0.145E-04 0.164E-03
0.119E+02 0.698E+01 0.239E+01 -.136E+02 -.899E+01 -.394E+01 0.168E+01 0.201E+01 0.157E+01 0.265E-04 -.747E-04 -.212E-04
0.309E+02 -.250E+02 -.275E+02 -.360E+02 0.278E+02 0.327E+02 0.506E+01 -.280E+01 -.526E+01 0.572E-04 0.526E-04 0.127E-05
0.290E+02 0.111E+02 0.180E+02 -.322E+02 -.116E+02 -.186E+02 0.314E+01 0.543E+00 0.604E+00 0.345E-04 -.645E-04 -.379E-04
0.396E+02 0.850E+02 0.684E+01 -.434E+02 -.919E+02 -.712E+01 0.382E+01 0.689E+01 0.279E+00 0.123E-03 0.293E-03 -.361E-04
0.808E+01 -.496E+01 -.234E+02 -.862E+01 0.381E+01 0.264E+02 0.541E+00 0.114E+01 -.295E+01 -.714E-04 -.113E-03 -.248E-04
-.421E+02 -.486E+02 -.396E+01 0.469E+02 0.542E+02 0.524E+01 -.490E+01 -.559E+01 -.128E+01 -.230E-03 -.334E-03 -.320E-04
-----------------------------------------------------------------------------------------------
0.123E+03 0.881E+02 0.172E+02 0.185E-12 -.689E-12 -.781E-12 -.123E+03 -.881E+02 -.173E+02 -.167E-02 0.283E-02 -.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16303 0.82610 15.93082 0.001044 0.004792 0.006705
3.83467 1.28224 7.95968 0.026673 -0.007377 0.024033
1.08985 4.07421 1.95495 0.016968 -0.051289 -0.058704
4.31641 5.42141 5.02692 -0.013744 -0.014789 0.002412
0.85133 1.43670 8.63354 0.006695 0.019110 -0.029559
2.91748 1.27547 15.01299 0.007012 0.050808 -0.010618
0.12866 3.14952 11.10968 0.006218 0.010270 0.006686
2.90081 3.39298 12.69048 0.008084 0.029646 0.000479
0.96037 6.20884 16.46264 -0.011947 -0.021663 0.041390
4.49901 7.30840 7.53376 -0.013354 0.004859 -0.020351
1.39562 10.84600 2.37546 0.020490 -0.011135 -0.010598
4.37235 9.95780 2.62425 -0.019789 -0.010853 -0.018678
1.68936 6.49375 8.05221 -0.009856 0.019450 -0.019883
3.53345 5.55094 14.80390 -0.022613 0.010436 -0.003524
0.33273 12.00227 10.65001 0.003750 -0.001977 -0.021432
4.24264 10.74753 12.89510 0.004277 0.017827 0.002864
1.66167 12.86135 16.75318 -0.026643 -0.007917 -0.012535
3.93213 14.28918 4.60624 -0.012656 0.006650 -0.010735
1.18581 15.71081 1.42904 -0.011387 -0.040064 0.007046
3.44520 0.21287 3.03363 -0.001701 0.006681 -0.024159
2.23767 12.63718 8.16266 -0.022367 0.001849 -0.009094
4.26550 12.84878 15.16496 -0.009178 0.009489 0.022926
0.67033 16.10663 10.86817 0.010753 -0.008630 -0.018047
2.85968 15.24827 13.58925 -0.003149 -0.007151 -0.011166
5.74819 1.06575 16.10168 0.026822 0.002246 0.005796
10.74011 0.17399 6.24023 -0.016257 -0.019301 0.004188
7.99650 3.11589 0.31995 0.016423 -0.027977 -0.019861
10.72459 4.77325 2.95460 0.006540 0.005605 -0.004504
6.47075 0.25845 9.16177 0.012118 0.013329 -0.000499
9.42582 1.30218 13.41543 -0.024818 -0.005731 -0.018549
8.15159 2.71150 8.20815 0.001501 -0.006019 0.006840
9.92121 5.03511 9.45650 -0.008418 0.032328 0.005240
7.82832 5.00584 14.71825 -0.016656 -0.009859 -0.001432
11.87657 4.84372 5.90028 -0.077396 0.019510 0.072531
7.49220 7.59251 16.31091 0.015164 0.003127 0.004801
9.08840 9.76047 2.56840 0.015228 -0.012452 0.005337
7.26129 8.12002 7.73396 -0.021712 0.018780 -0.033519
9.14035 6.05143 12.27743 -0.017943 0.010268 -0.002039
8.94852 10.92126 13.92584 -0.005038 -0.008496 0.015245
10.30928 14.49407 16.72419 0.022157 0.003453 -0.023918
10.72467 12.70208 8.24656 0.021258 0.000706 -0.003408
7.36942 14.80445 3.38591 -0.015413 -0.009604 0.002887
6.99835 12.24706 8.34912 -0.001047 -0.040155 0.025176
11.34774 11.81491 15.58227 0.042372 0.006317 0.007846
6.87573 14.26772 10.85772 0.006177 0.032377 0.003932
9.46285 15.08575 12.35844 0.017591 -0.014624 -0.030185
15.45197 0.83003 6.13563 0.018063 -0.014441 0.033913
13.52065 4.96004 1.73927 0.058685 -0.020501 -0.012532
15.69605 5.29416 4.11360 0.087072 0.082921 -0.101799
11.66952 0.94783 9.14434 -0.027060 0.017428 -0.011823
13.94214 1.11827 15.03366 -0.028641 -0.020329 0.036129
12.83011 3.77588 9.59577 -0.016489 0.006606 0.005558
14.51688 4.95288 11.90666 0.023378 0.009062 -0.008354
13.15473 6.51573 15.65770 -0.012724 -0.060333 -0.015897
0.08100 7.83231 5.73561 -0.016911 -0.016824 0.011670
12.07243 9.05706 3.11069 0.009184 -0.001005 -0.004515
16.41346 10.72063 4.89894 0.002237 -0.025455 0.007607
14.68651 8.73791 7.80685 0.014418 -0.007298 -0.029719
14.93860 7.63206 13.17510 -0.041415 -0.030741 0.033268
12.14642 8.11244 9.37918 0.005011 0.008087 -0.003194
15.04297 10.72450 12.57631 -0.010497 0.016837 0.008140
13.10888 11.23619 1.30803 -0.004773 -0.023923 0.021792
16.26160 13.33873 6.49838 -0.002622 0.008312 -0.003602
13.41752 13.86376 2.81417 -0.020459 -0.023636 -0.004425
16.00742 15.23925 3.95422 -0.025468 0.008086 0.018694
13.70127 12.35932 7.64257 -0.001604 0.006789 -0.007327
15.88260 12.48232 15.01502 -0.010025 0.003964 0.012810
12.17922 15.32110 11.05401 -0.010966 -0.009208 -0.062989
13.82724 14.59795 15.03076 0.027256 0.002822 -0.017593
0.14869 16.62383 0.57148 -0.001726 0.002786 -0.000028
4.55829 2.69193 7.46682 0.010566 0.011322 0.007986
4.77437 6.10113 6.45510 0.021039 0.004089 0.015556
3.05511 6.26451 4.38630 -0.012266 0.038008 0.000850
2.47655 1.68562 8.76316 0.001712 0.003723 0.006511
0.52009 16.66964 9.30159 -0.009394 -0.046868 0.035627
2.91374 1.99875 13.55476 -0.002262 -0.016330 0.026270
0.10897 2.60354 9.56105 0.006163 0.027756 0.025390
2.66709 4.61390 13.75717 -0.015598 0.004603 -0.011098
1.63161 3.41776 11.64637 -0.022467 -0.005164 0.002292
1.58401 1.69275 15.85443 0.010623 0.006177 -0.002647
0.92585 5.54997 1.20817 0.010482 0.074403 -0.057584
2.96441 10.85263 2.74606 0.010516 -0.007113 0.000280
3.23255 6.93012 8.48514 -0.002845 -0.008598 -0.022696
1.36308 7.16185 6.53764 0.016896 -0.004336 0.010821
4.59523 11.47539 14.32703 0.001728 -0.017516 -0.012121
5.44796 9.70436 12.46415 0.009403 0.007574 0.005787
2.48651 6.25731 15.84376 0.018594 -0.006045 -0.024609
1.08775 11.79397 1.07974 0.004663 0.011444 0.015090
4.21058 15.55679 3.57692 0.016678 -0.023298 0.010254
1.55649 14.35558 0.62659 -0.009636 0.022191 0.031117
3.57436 0.25280 6.72016 -0.012376 -0.026195 -0.023755
2.46640 0.81782 4.24626 -0.063026 -0.004315 0.048662
2.55836 16.56557 1.70232 0.009887 -0.000210 0.017525
3.50811 13.85225 14.12053 0.001227 0.021485 -0.007882
2.95193 16.34295 14.81904 0.014448 -0.043685 -0.020624
5.59215 13.98035 11.84331 -0.025293 0.005898 -0.013627
3.67836 15.79029 12.28990 -0.014979 0.005347 0.004681
3.20748 12.50605 16.38773 0.003168 0.005597 -0.019564
0.77970 12.77085 15.37871 0.016861 -0.002574 0.033380
5.75058 0.14472 0.73132 -0.002824 -0.019915 -0.034305
6.75520 2.31770 16.36492 -0.014970 -0.017345 0.000948
11.32772 4.37325 4.42585 -0.055422 -0.017598 -0.081390
11.95667 5.38079 2.03759 -0.012785 -0.010423 0.054972
9.41431 15.97293 6.78181 0.053303 -0.031929 -0.015798
4.86437 0.57133 8.99284 -0.016055 -0.002603 -0.017881
6.69031 15.77046 10.28334 -0.005254 0.010953 -0.019170
9.67923 5.08000 11.06998 -0.020613 0.000279 0.036230
11.40834 4.42351 9.17622 0.020954 -0.013652 0.034867
8.78447 4.12095 8.75121 -0.030105 -0.023349 0.023775
4.24100 1.72927 15.88923 0.005314 -0.001389 -0.004632
8.45014 4.32237 16.07610 0.020729 0.015392 -0.024304
7.28855 6.50484 15.06893 -0.000640 0.011087 -0.001532
10.51091 8.93170 2.64075 -0.033809 0.005249 0.009166
9.31576 11.22525 1.84477 -0.002413 0.019026 -0.000995
5.85896 7.53855 8.41843 -0.006915 -0.028591 -0.008522
7.15549 2.98704 6.93524 -0.004484 0.007347 0.006751
8.35857 8.47882 8.92169 0.021424 0.006055 0.002135
10.27342 10.78959 14.91436 -0.009923 -0.021628 -0.003905
9.33923 11.52902 12.44544 0.014600 0.005196 -0.017686
9.04219 5.11150 13.62688 0.022595 -0.006012 -0.029451
4.63437 4.67268 15.64375 0.015630 -0.056970 -0.004312
8.93454 15.34630 16.32492 -0.019392 0.007737 -0.000629
12.96157 13.06704 4.16850 -0.011678 -0.005934 0.015903
7.33322 15.53211 1.85123 -0.003984 0.000209 -0.038660
9.83084 14.03074 8.51586 -0.008999 0.014732 -0.008841
6.97772 13.11892 6.95736 -0.034075 0.056784 -0.033977
5.69649 11.23904 8.49936 -0.006804 0.054805 0.065170
12.76231 11.82891 14.79593 0.011981 0.000264 0.018525
6.94004 13.14598 9.70426 0.004650 -0.013264 -0.011872
9.03857 16.65696 12.49054 -0.009352 0.026935 -0.003952
10.63250 14.85349 11.25868 -0.038247 -0.005101 0.003820
8.19906 14.18135 11.80843 -0.001563 0.002807 -0.023846
10.61372 13.27355 15.66650 -0.019631 0.029830 0.012137
12.22534 14.89358 2.34658 -0.010979 -0.044708 0.049948
13.62677 3.37649 1.30552 0.041041 0.082880 -0.022051
14.39101 5.18705 3.11828 -0.026869 0.006409 -0.018812
11.49468 0.91486 7.52228 0.022114 -0.009004 0.043678
12.30668 16.22371 9.69189 0.006366 -0.020897 0.000547
13.94929 1.46834 13.39006 -0.021501 -0.015261 -0.031086
12.70291 2.14555 9.59481 -0.000525 -0.021784 -0.009305
14.38558 6.58452 11.99821 -0.010387 0.013112 0.000909
15.92545 4.52988 11.13809 0.004019 -0.003497 -0.007763
13.26970 4.29686 11.08609 -0.013863 -0.004756 0.012106
12.52270 1.57629 15.66852 0.030888 0.013946 -0.003491
10.01266 0.81533 14.89471 0.023109 -0.000691 0.013651
0.51700 9.39000 5.44344 0.005976 0.038753 -0.014629
16.35869 11.72595 6.17470 0.018575 0.000232 -0.033273
0.53163 11.41208 3.65363 -0.001501 0.005904 0.006420
15.46713 7.75519 6.73844 -0.021618 0.001766 0.009838
10.90936 6.07312 6.39741 -0.072588 -0.081716 -0.055814
13.94353 4.24976 8.48757 0.094692 -0.000297 0.000265
14.54274 9.18485 12.77716 0.009449 -0.008338 0.005676
13.61112 7.85861 8.66508 0.004027 -0.005630 0.012895
15.82790 11.26186 13.91739 0.019864 -0.009489 -0.018028
16.05952 10.79769 11.30411 0.020275 0.002169 -0.000959
13.68135 11.62136 12.33972 -0.009945 -0.012006 0.017258
14.21520 7.24526 14.57703 0.015643 0.001225 -0.024258
12.59982 10.60489 2.75701 -0.000351 0.016409 -0.017233
16.31654 14.09569 5.05321 0.015864 0.000078 0.002003
13.70984 12.72225 1.66527 0.002379 0.017951 -0.002040
15.84395 16.67066 4.71600 0.007781 -0.014423 0.008282
0.58176 15.37818 2.91358 -0.005787 0.012750 -0.020793
14.71850 14.80887 3.06456 0.022610 -0.003846 0.014088
14.78748 13.51306 7.21603 0.020636 0.003878 -0.016976
12.38189 13.05068 8.36417 -0.000123 0.002911 -0.001098
11.07085 8.23081 8.10489 0.002003 0.043330 -0.007705
15.17696 13.83680 14.42136 -0.002437 0.017355 -0.003693
13.09198 13.95453 10.85263 0.007384 -0.030501 -0.042587
14.18214 16.18609 15.20210 0.015133 -0.009524 -0.011026
12.54215 16.13047 12.39946 0.080816 0.097910 0.058629
11.74061 11.36997 0.36652 -0.009632 -0.003994 0.005714
2.90158 3.62116 1.94327 0.018448 -0.028601 -0.018190
5.71751 5.27161 3.83667 0.007009 -0.011692 -0.009296
0.40618 1.47260 6.82982 -0.014788 -0.017193 0.004528
4.45489 3.53283 11.69909 0.000166 -0.000229 0.000270
15.38272 1.95944 15.84162 0.015863 -0.002215 0.005514
4.01293 8.37223 1.69299 -0.013284 0.019308 -0.007219
0.32799 7.95084 16.59769 -0.000744 -0.009262 0.024967
4.87753 9.56100 4.37322 -0.012212 -0.001208 -0.009633
5.58614 11.08779 1.78051 -0.024514 -0.002259 -0.011966
1.62255 4.67415 7.75826 0.017621 0.003116 -0.004331
4.37964 6.85608 13.79478 0.001995 0.012225 0.002634
0.62064 7.07479 9.44486 0.013395 -0.010921 0.009551
2.57294 9.95898 13.00578 -0.003644 -0.020665 -0.004166
0.10239 7.48363 13.21277 0.003636 0.011311 -0.013357
3.03494 11.73486 6.70629 -0.029379 0.000079 0.008425
0.95670 13.90070 7.57895 0.007818 0.004976 0.006147
1.39269 11.35022 9.27137 -0.016597 -0.010862 0.009200
3.54396 13.58869 9.11077 -0.023388 0.008136 -0.013641
10.15258 1.35313 4.92880 0.004081 -0.014347 0.013336
9.33555 5.98480 3.09189 -0.015699 0.017872 -0.018970
10.70962 2.36731 12.64422 -0.010314 0.015801 -0.010774
7.34801 1.81634 9.63856 -0.010195 -0.021941 0.025186
6.21984 0.09672 14.60458 0.010446 0.011285 0.001549
8.39812 10.01505 4.26874 0.010420 0.011212 0.002605
10.44345 11.92726 6.57826 0.004972 0.005391 -0.008769
7.94040 6.92201 6.51415 -0.009992 0.010116 0.002457
7.99157 9.21225 10.11770 -0.010075 -0.021556 -0.020944
10.28547 7.46683 12.61505 -0.009352 0.011160 0.008042
12.09773 9.63215 10.42661 0.027531 0.023536 0.044890
6.79308 0.15487 1.68128 0.000727 -0.005947 0.017425
6.50534 9.11034 15.88596 0.007066 0.007055 -0.028469
9.01490 14.05283 3.74764 -0.010563 -0.007148 0.006897
11.88901 15.57601 5.56656 0.003502 -0.015468 0.008083
5.82707 13.54724 15.85144 0.005026 0.002815 -0.003889
13.04658 2.26363 1.97907 -0.041840 -0.023756 0.023103
14.28661 2.17373 5.60369 0.024693 -0.003272 0.003896
16.35877 7.05209 4.11058 0.013284 -0.030579 -0.019326
0.39976 4.11142 3.69174 -0.035619 0.037202 0.020105
14.68835 16.49934 7.48545 -0.004041 -0.000836 0.011658
14.20930 5.96910 0.35196 0.005805 -0.005061 -0.016874
11.88349 7.78475 16.14204 -0.013910 -0.007782 -0.018337
12.32285 8.72601 4.90227 -0.008895 0.010794 -0.011186
12.30436 5.03662 14.89528 0.000478 0.007420 -0.016064
15.65602 15.84453 11.55664 0.010134 -0.011830 0.013432
14.38066 10.10477 0.58721 -0.001896 0.000831 -0.022908
3.82628 4.03680 5.37223 0.008177 0.002349 0.010181
1.42647 0.44828 11.64490 0.003916 0.010435 0.001929
10.25618 3.50409 2.32413 0.020654 0.017929 0.028964
6.94856 16.39360 7.85088 0.012354 -0.018004 -0.005112
6.74196 4.20301 14.13433 -0.001796 -0.003418 -0.001157
8.94439 7.89785 16.42872 0.015275 0.000464 -0.005950
6.87742 9.39244 7.03904 0.020190 -0.002345 0.014846
6.31357 13.75340 3.43777 0.003415 0.008161 -0.009677
8.25133 11.48002 8.29967 0.006479 0.008316 0.007691
9.82964 14.53309 13.66956 -0.002006 -0.014355 -0.004910
14.56532 4.37576 13.26398 -0.013504 -0.012289 -0.006299
15.66665 9.35807 8.72800 0.012806 0.006038 -0.002194
4.09860 3.24866 6.80445 -0.011027 0.014993 -0.006076
4.43168 15.20413 12.01946 0.010491 -0.014884 0.006023
8.57280 16.42903 6.96001 -0.042296 0.030655 0.006276
10.13253 11.30799 1.30316 -0.017772 -0.015629 0.006194
6.18089 2.93192 7.11096 -0.002623 -0.003822 0.013124
4.47221 3.73028 15.85480 -0.003537 0.056735 -0.008007
12.79960 12.11402 3.99423 -0.003394 0.002440 -0.017496
9.65843 14.71105 7.80870 0.007658 -0.003132 0.004713
12.87912 11.77482 13.80722 -0.016032 -0.000760 0.004273
14.80637 1.71755 12.99806 0.020022 0.016502 0.006533
11.12044 6.77260 7.06162 0.058574 0.007509 -0.011440
14.86551 4.00256 8.68592 -0.066449 0.029563 -0.004255
0.19033 16.57131 14.77693 -0.002700 -0.011686 0.014892
16.15672 2.15082 11.99570 -0.008276 -0.015662 -0.010292
0.16312 5.33029 15.55700 -0.001054 -0.003299 0.008880
0.92410 9.48199 2.07604 -0.009474 -0.001652 -0.001878
16.08416 13.05434 10.14452 -0.003960 0.006356 -0.006957
4.27950 11.76966 11.79973 -0.001231 0.010177 0.014426
2.56624 14.41006 5.17207 -0.004802 0.005522 -0.000590
1.52694 0.54628 4.22165 0.030547 0.025722 -0.002931
1.43534 14.83961 10.78780 -0.012509 0.009338 -0.005391
9.14452 2.19615 0.52312 0.004063 0.003347 -0.007828
9.25993 1.90458 7.66449 0.001753 0.004670 0.012949
7.02956 6.95351 0.81737 -0.002070 -0.004738 -0.004137
8.17060 8.92115 1.74721 -0.012506 -0.005689 0.017951
7.76124 6.51251 11.92089 0.004352 0.002843 0.011452
8.48833 9.52994 13.73022 0.004604 -0.003682 0.003701
11.41725 15.47645 16.59277 0.002223 -0.004141 0.006946
8.26000 15.30387 0.28926 0.010200 -0.005958 -0.019827
7.03455 15.88849 4.35735 -0.006723 0.016089 -0.000712
10.36084 1.17757 9.79076 -0.009288 0.006138 -0.015048
15.22354 12.12462 16.26881 -0.013309 -0.027153 -0.007670
12.69509 14.42182 14.11185 -0.008387 -0.000005 0.007280
3.49136 4.51670 1.70547 0.021734 0.019037 -0.016041
5.41370 4.74159 2.92347 -0.020093 0.000964 0.024748
5.34265 3.55098 12.34836 0.000026 0.001449 0.006223
0.04915 8.15906 0.87436 0.005041 -0.003256 -0.016137
6.59647 10.66991 1.70834 0.011366 -0.021990 0.005717
0.57765 4.35583 7.65752 -0.032654 -0.001876 -0.006412
5.19664 6.42377 13.20046 0.004387 -0.020364 0.012637
0.67840 8.16189 9.58610 0.007424 0.017480 -0.007527
0.49178 7.72675 12.21432 -0.013024 0.002742 0.007192
2.40651 11.70831 5.80664 -0.011962 0.012622 0.029666
4.04579 14.30379 8.43991 0.004664 0.003567 -0.003253
9.35459 2.02373 5.27358 -0.017171 0.015851 0.017882
8.48627 5.50638 3.59759 0.018933 -0.030369 -0.004652
6.21831 0.73236 13.70815 -0.002808 0.006250 0.034281
10.72613 10.86509 6.60085 0.002822 -0.026011 0.006863
11.07416 9.96265 10.65171 -0.000157 -0.008942 -0.016956
7.61729 0.80860 1.35062 0.030763 0.009607 0.001885
6.91874 10.00042 16.37502 0.015783 0.009932 0.010454
12.23872 14.88588 6.34537 -0.009193 0.013173 -0.001727
6.36766 12.80219 16.44906 -0.005774 -0.020902 -0.001618
15.37935 15.78079 7.93361 -0.002957 0.011517 -0.023469
11.22426 7.38365 0.16019 -0.010099 -0.010049 0.006007
11.40671 4.79971 15.48804 0.011621 0.007513 0.004541
15.04953 0.05678 11.35323 -0.011432 0.018595 -0.008284
14.20930 9.09099 0.96970 -0.005038 -0.017630 0.012319
3.11917 2.85517 1.18749 0.011114 0.005611 -0.001459
6.11795 6.24992 3.53891 0.009468 0.023353 0.003580
4.46402 4.43633 11.07191 -0.020429 0.006845 0.012078
16.11860 8.10920 15.97721 0.005361 -0.010559 -0.004351
5.23425 11.30751 0.76604 -0.007089 -0.006162 0.021895
2.13682 4.41963 6.82069 0.000547 0.006293 -0.002019
4.79378 7.64347 14.43555 0.007568 0.005462 0.010289
16.24780 6.78278 9.34829 -0.012909 -0.004209 -0.014916
0.42950 6.46510 13.46198 0.000596 -0.028909 0.003321
3.24918 10.69187 6.97834 -0.002580 -0.016349 0.006181
4.29686 12.89822 9.50557 -0.007013 -0.025008 -0.007292
10.96257 1.97812 4.53478 0.018015 0.026508 0.010920
8.99807 6.33087 2.10406 0.014436 -0.022696 0.023575
5.52217 15.95251 14.42766 -0.010716 -0.012461 0.020116
11.02186 12.42661 5.78812 0.010236 0.010401 0.012091
12.60861 10.47785 9.94638 0.009257 0.000031 -0.009431
6.40363 0.51707 2.64636 -0.036744 0.025757 -0.005704
6.53942 9.28867 14.80329 0.003595 -0.006497 0.020934
11.39941 14.98143 4.78974 -0.017022 0.016300 0.019614
5.62783 14.41295 16.49815 -0.013221 -0.004304 -0.004758
13.76948 15.97784 7.21822 -0.009421 0.003381 -0.008270
11.26333 8.06531 15.28145 -0.010526 0.003255 -0.002811
12.92967 4.13533 14.89309 0.001064 0.001771 0.003927
15.16455 14.99421 11.06877 -0.006238 -0.013949 -0.003038
14.35088 10.06696 16.25548 -0.008779 0.008948 0.022183
3.21974 3.24183 2.92291 0.008572 -0.000337 -0.004522
6.51936 4.69144 4.31704 0.019054 -0.006947 0.005740
4.52957 2.65718 11.03794 -0.013873 -0.008271 0.007651
1.09327 8.68172 16.30277 0.019264 0.005266 -0.006297
5.65025 12.04065 2.32440 -0.000670 0.007556 0.011395
2.08663 4.10778 8.57323 0.001390 0.007449 -0.000106
3.63493 7.28822 13.11082 -0.009576 0.001074 0.005930
1.00422 6.59402 10.35829 0.009423 -0.005761 -0.028480
0.55434 8.18136 13.92578 -0.002805 0.004569 0.013025
3.99833 12.18991 6.43357 0.002690 0.022146 0.026513
3.12286 14.16873 9.94261 -0.014728 -0.002267 -0.010674
9.75477 0.75447 4.09286 0.013057 -0.009455 0.026940
9.63609 6.85908 3.68052 -0.001879 -0.002839 0.003251
7.21953 16.34065 14.72182 0.022746 -0.012455 0.010117
9.38078 11.99468 6.31882 -0.025657 0.006400 0.009034
12.59871 9.44639 11.38492 0.003218 -0.000973 -0.020967
5.45486 9.02496 16.18800 -0.019887 -0.003617 0.011471
12.77218 16.04140 5.10881 0.007128 0.006055 0.002058
6.49008 13.86043 15.03348 0.000783 -0.005477 0.008223
14.44398 0.54213 8.28149 0.001745 0.011923 -0.025085
12.33696 8.70407 16.52349 0.015129 0.038391 0.009476
11.96641 5.22450 13.86545 0.027149 0.017653 0.050477
15.66733 15.65261 12.63821 0.019989 0.006397 -0.025382
15.38569 10.41821 0.89382 0.016377 0.012862 0.009184
7.52436 3.67405 1.61428 -0.011295 0.019631 -0.002461
8.14234 2.03271 13.59510 0.000821 -0.000659 -0.007069
12.85465 8.10696 2.28278 0.007826 -0.014156 0.008767
13.98033 9.75946 7.00847 -0.015209 0.003544 -0.001337
1.15916 0.77010 6.43006 -0.008417 -0.002018 0.030605
15.67042 2.85550 15.26734 0.007680 0.009331 0.002210
3.32889 7.73420 2.27240 -0.009828 0.001912 0.004345
5.69607 8.83027 4.41292 0.016955 -0.022447 -0.013681
2.29603 9.43129 12.08232 0.008086 -0.001705 0.004467
0.54251 14.38207 8.47668 -0.014648 -0.014671 -0.036571
0.75496 10.73847 8.60979 -0.004169 -0.003391 0.015735
10.31394 2.84047 11.73717 -0.011280 -0.011112 0.017492
8.14537 1.56871 10.35971 -0.004370 0.001204 -0.027212
8.04073 9.06368 4.68374 -0.001960 -0.015724 -0.008263
7.27172 6.91856 5.64078 -0.002585 0.010469 0.019396
10.20061 8.26353 11.86642 -0.002027 -0.017915 -0.007220
9.15888 13.10504 3.21235 0.000646 -0.018222 -0.013782
12.49292 15.59222 1.72788 0.014255 0.054304 -0.030068
14.14031 2.90388 6.41059 -0.006914 0.028240 0.010678
15.56494 7.69903 3.69145 0.011709 -0.020463 0.024311
1.21461 4.34941 4.39686 0.015362 0.021815 -0.023076
15.03362 5.36961 16.69284 -0.012650 -0.008961 0.011404
11.79710 7.80904 5.19884 -0.019575 -0.016795 -0.010928
0.66694 2.45146 6.40032 -0.005905 0.002685 0.017742
15.09017 2.32365 0.07468 -0.026745 0.009702 0.001459
4.93376 7.79154 1.53132 0.012773 0.002894 0.007785
4.01504 9.13230 4.89786 -0.019388 -0.020216 -0.005766
2.55250 9.23846 13.83512 0.004252 -0.010727 0.009503
1.51660 14.69085 7.05320 0.000398 0.001736 0.000670
2.17177 10.68281 9.67827 0.000872 0.004483 -0.002975
10.97597 3.17712 13.33574 -0.000738 0.004921 0.011504
6.64255 2.48636 10.15683 0.005103 -0.002903 -0.024459
9.17478 10.40260 4.93979 0.009789 0.007544 -0.014673
7.95781 5.90229 6.92049 0.015373 -0.029696 0.011524
10.03437 7.90569 13.59049 0.001714 -0.009777 -0.021847
9.83847 14.72822 3.48748 0.024227 0.013054 -0.008729
12.09883 1.98725 1.49580 -0.004738 -0.009304 -0.000882
14.63336 2.70256 4.70889 0.017450 0.007774 -0.016864
0.53508 7.13291 3.42001 -0.022209 -0.013527 0.042810
0.08061 3.08073 3.91879 -0.008911 -0.016535 -0.024978
14.67902 6.85978 0.79883 -0.017219 -0.006101 0.002542
13.39198 8.57356 5.10106 0.016255 -0.003703 -0.007488
10.10013 13.92126 1.29811 -0.004905 -0.014751 0.014998
13.74155 1.41366 1.90487 0.040181 -0.051238 0.011532
11.63919 1.24564 15.36240 -0.014257 -0.016118 -0.015752
15.22650 4.98340 5.48537 0.024236 -0.027222 0.102407
13.30582 1.73704 5.37636 -0.038485 -0.013141 -0.009772
15.04562 10.35987 4.45994 -0.001387 0.011759 -0.000101
11.97232 9.53899 5.54999 -0.013276 0.016675 -0.016440
1.15320 12.58389 11.75286 0.022957 0.005745 -0.016942
1.80706 10.71896 13.21272 -0.017808 0.021234 0.008035
9.78592 6.36917 8.89102 -0.000882 0.010858 0.009654
11.62048 1.81509 12.39545 0.015714 -0.018422 0.005311
12.87109 2.46768 3.04654 0.004410 0.014158 0.006116
9.52166 0.14689 15.43334 -0.019430 -0.011599 -0.007714
5.34104 8.77036 12.71705 0.005670 0.000471 0.005203
7.01164 9.69412 10.01058 -0.035855 0.013663 0.000425
8.94570 12.38543 12.17675 0.005938 -0.005879 0.019453
5.65541 10.52832 7.83534 0.001950 -0.041695 -0.043772
8.75049 9.97958 10.31345 0.017211 0.005722 -0.007941
7.94064 8.51950 10.96663 0.002139 -0.030067 -0.014880
7.92486 11.77525 14.58240 -0.005656 0.010400 0.002065
11.33127 7.13470 12.64195 0.031349 -0.013397 -0.000365
4.18666 8.56753 6.82986 0.003953 0.012116 -0.001417
3.55972 8.54852 0.70554 0.006124 0.019270 0.027463
11.74002 3.63459 6.74165 -0.037129 -0.012611 -0.012540
8.95041 7.16213 6.16788 0.038863 0.005263 0.004766
10.43859 11.80109 9.38722 0.000125 -0.013111 -0.014125
9.04871 13.86205 4.83112 -0.011708 -0.000824 -0.016030
13.28165 5.29526 5.80910 0.013912 0.044618 -0.006558
7.56263 10.72662 4.27468 -0.014695 0.016793 -0.013694
5.19411 10.45678 4.92535 0.000600 0.010799 -0.007311
4.07444 13.01067 3.87397 0.000216 -0.001602 0.000877
4.44463 1.25458 2.78609 -0.003941 -0.003206 -0.007537
3.18162 0.56060 5.86597 0.004883 0.005996 0.007674
14.32407 11.49129 8.67840 0.016539 -0.007213 0.000838
10.12537 8.36782 8.36798 -0.002577 0.023163 0.029445
4.91974 14.35989 5.72604 0.010138 0.003372 -0.009681
6.16267 13.57165 6.66581 0.035448 -0.017711 0.025895
11.87368 6.89439 10.17755 0.009804 -0.005184 -0.005802
13.62081 12.46706 11.82614 0.007683 0.004213 0.004187
13.24754 11.61159 6.45261 0.001211 -0.003942 -0.010329
12.89582 13.56182 9.95892 0.000607 0.013575 0.023726
0.27034 3.09025 1.19071 0.024554 0.006865 0.015480
2.43015 6.60306 5.06840 0.001038 -0.011340 -0.016398
1.43160 15.02960 13.28167 -0.001449 -0.001181 0.004682
5.13246 13.11544 11.78976 0.012457 -0.006031 0.000524
13.56588 14.08255 16.39233 -0.000100 -0.007864 0.015423
13.19530 0.18123 12.54150 -0.035205 -0.041777 0.002308
-----------------------------------------------------------------------------------
total drift: 0.075810 0.017547 -0.101506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0893825963 eV
energy without entropy= -2429.1180300155 energy(sigma->0) = -2429.09893174
d Force = 0.1291856E-02[ 0.144E-04, 0.257E-02] d Energy = 0.1238168E-02 0.537E-04
d Force = 0.9761469E+01[ 0.976E+01, 0.977E+01] d Ewald = 0.9761471E+01-0.151E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1544844E-02 (-0.2553679E+00)
number of electron 1276.0000734 magnetization
augmentation part 63.0385090 magnetization
free energy = -0.242909092672E+04 energy without entropy= -0.242911960565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.5205556E-02 (-0.6718254E-02)
number of electron 1276.0000734 magnetization
augmentation part 63.0349404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
0.8978
free energy = -0.242909613228E+04 energy without entropy= -0.242912478480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.7287810E-03 (-0.2507929E-03)
number of electron 1276.0000734 magnetization
augmentation part 63.0361569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
1.1391 1.1391
free energy = -0.242909540350E+04 energy without entropy= -0.242912458414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1974890E-03 (-0.2448376E-03)
number of electron 1276.0000734 magnetization
augmentation part 63.0353621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
1.9586 0.9990 0.5189
free energy = -0.242909520601E+04 energy without entropy= -0.242912403834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.9893902E-04 (-0.1144145E-03)
number of electron 1276.0000734 magnetization
augmentation part 63.0368565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.1215 0.8983 0.8983 0.4971
free energy = -0.242909510707E+04 energy without entropy= -0.242912441113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3639376E-05 (-0.1698618E-04)
number of electron 1276.0000734 magnetization
augmentation part 63.0365163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.2854 1.0791 1.0791 0.6732 0.5094
free energy = -0.242909510343E+04 energy without entropy= -0.242912446321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.4440168E-05 (-0.6124132E-05)
number of electron 1276.0000734 magnetization
augmentation part 63.0365163 magnetization
free energy = -0.242909509899E+04 energy without entropy= -0.242912450707E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4245 2 -89.2097 3 -87.7294 4 -88.6499 5 -88.9811
6 -89.2988 7 -89.3011 8 -88.9134 9 -88.1796 10 -88.9231
11 -88.7829 12 -87.5444 13 -88.5718 14 -88.5623 15 -87.9720
16 -88.4447 17 -89.3483 18 -88.3281 19 -89.4807 20 -89.0752
21 -87.2760 22 -88.6940 23 -87.7444 24 -88.4905 25 -88.9848
26 -88.1560 27 -88.5768 28 -87.9982 29 -88.7092 30 -88.0991
31 -88.1242 32 -88.6434 33 -88.5820 34 -87.7869 35 -87.7608
36 -88.1036 37 -88.5026 38 -88.2774 39 -88.2259 40 -88.4090
41 -88.0467 42 -88.0847 43 -88.7125 44 -89.1619 45 -89.3557
46 -88.6607 47 -87.8716 48 -88.3535 49 -87.8589 50 -88.7583
51 -88.4411 52 -89.2023 53 -89.0121 54 -87.5340 55 -89.0376
56 -88.3304 57 -88.9514 58 -88.4420 59 -88.7537 60 -88.1741
61 -89.2432 62 -89.0298 63 -88.8466 64 -89.1398 65 -89.4200
66 -88.5249 67 -88.7102 68 -88.7951 69 -88.0896 70 -75.1563
71 -75.5644 72 -75.3002 73 -75.0655 74 -75.1471 75 -74.8330
76 -75.1615 77 -75.4585 78 -74.9784 79 -75.3869 80 -75.0179
81 -74.6934 82 -74.7593 83 -75.1857 84 -75.4417 85 -74.9412
86 -75.0435 87 -74.8194 88 -75.2301 89 -75.3104 90 -75.3419
91 -75.0217 92 -75.6937 93 -75.3050 94 -74.9669 95 -75.0891
96 -75.3599 97 -74.3295 98 -75.0365 99 -75.0967 100 -75.4087
101 -75.2316 102 -74.5895 103 -74.6068 104 -75.1970 105 -75.2390
106 -75.3135 107 -74.9257 108 -75.1520 109 -74.9190 110 -75.4387
111 -75.0939 112 -74.7627 113 -74.8721 114 -74.6037 115 -75.1888
116 -74.4898 117 -75.4103 118 -75.0232 119 -74.7436 120 -74.8134
121 -74.7378 122 -75.1824 123 -74.9332 124 -75.5422 125 -74.2684
126 -75.1007 127 -75.0253 128 -74.8481 129 -75.2884 130 -74.9322
131 -74.7799 132 -75.2992 133 -75.1204 134 -75.1503 135 -74.5898
136 -74.6720 137 -74.8655 138 -74.9249 139 -75.1742 140 -75.0931
141 -75.0809 142 -75.3948 143 -75.2155 144 -74.3527 145 -74.9279
146 -75.2290 147 -75.1934 148 -75.2066 149 -75.2126 150 -74.4129
151 -75.0519 152 -75.1173 153 -74.9968 154 -75.1507 155 -74.9953
156 -75.1770 157 -74.6575 158 -75.2303 159 -75.1982 160 -75.1858
161 -75.0929 162 -75.4372 163 -75.3257 164 -75.0270 165 -75.2186
166 -74.9353 167 -74.8654 168 -74.9490 169 -74.7629 170 -74.5890
171 -75.4185 172 -52.2774 173 -52.7817 174 -52.6602 175 -52.6472
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9157.41519 -9211.93808 -8210.73801 -593.47367 -242.09631 -629.02991
Hartree 10522.61466 10747.61942 11592.00921 -380.81935 -137.42553 -556.84463
E(xc) -5347.65586 -5348.33040 -5348.42202 -0.27333 -0.90652 -0.31571
Local -17237.28764-17408.77149-19277.80134 961.20966 323.21794 1188.09296
n-local -910.13673 -912.76319 -914.42269 -4.55864 4.05366 -2.46164
augment 346.65955 347.40451 349.47323 1.24958 2.00543 1.00784
Kinetic 20565.76432 20563.66154 20572.25839 18.17967 48.20356 -6.48212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8424981 -26.5033052 -41.0288473 1.5139168 -2.9477599 -6.0331917
in kB -7.1598867 -9.1045067 -14.0943710 0.5200659 -1.0126246 -2.0725428
external PRESSURE = -10.1195881 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.680E+02 -.198E+02 -.713E+01 -.754E+02 0.209E+02 0.899E+01 0.735E+01 -.106E+01 -.184E+01 0.117E-02 -.350E-03 -.146E-03
-.232E+02 0.292E+01 -.117E+02 0.251E+02 -.262E+01 0.138E+02 -.185E+01 -.293E+00 -.218E+01 -.772E-04 0.536E-03 -.346E-03
0.631E+02 -.376E+02 0.433E+02 -.698E+02 0.414E+02 -.459E+02 0.665E+01 -.383E+01 0.261E+01 0.100E-02 -.156E-04 0.254E-03
0.907E+01 0.495E+01 -.193E+02 -.958E+01 -.756E+01 0.210E+02 0.516E+00 0.261E+01 -.175E+01 -.106E-03 -.246E-03 -.558E-03
0.654E+01 -.475E+02 0.413E+02 -.724E+01 0.540E+02 -.452E+02 0.704E+00 -.655E+01 0.393E+01 -.438E-03 0.243E-03 0.208E-03
0.159E+02 0.296E+02 0.174E+02 -.169E+02 -.312E+02 -.200E+02 0.973E+00 0.161E+01 0.263E+01 0.150E-03 -.234E-03 -.255E-03
0.166E+01 0.439E+02 0.527E+02 -.303E+01 -.470E+02 -.595E+02 0.136E+01 0.309E+01 0.672E+01 -.327E-03 0.262E-03 0.349E-03
0.120E+02 0.709E+01 0.240E+01 -.137E+02 -.915E+01 -.401E+01 0.170E+01 0.203E+01 0.158E+01 -.350E-03 0.617E-03 0.111E-02
0.312E+02 -.248E+02 -.275E+02 -.363E+02 0.276E+02 0.328E+02 0.509E+01 -.279E+01 -.527E+01 -.797E-03 -.684E-03 -.735E-03
0.291E+02 0.111E+02 0.180E+02 -.323E+02 -.116E+02 -.186E+02 0.315E+01 0.540E+00 0.607E+00 -.282E-03 -.956E-04 0.828E-03
0.395E+02 0.851E+02 0.664E+01 -.433E+02 -.920E+02 -.690E+01 0.381E+01 0.690E+01 0.259E+00 0.732E-03 0.182E-03 0.135E-03
0.811E+01 -.497E+01 -.234E+02 -.865E+01 0.383E+01 0.264E+02 0.543E+00 0.114E+01 -.295E+01 0.139E-03 0.614E-04 0.249E-03
-.423E+02 -.489E+02 -.414E+01 0.474E+02 0.547E+02 0.546E+01 -.497E+01 -.568E+01 -.131E+01 -.137E-02 -.956E-03 0.250E-03
-----------------------------------------------------------------------------------------------
0.123E+03 0.865E+02 0.179E+02 -.160E-11 -.249E-12 0.540E-12 -.123E+03 -.865E+02 -.180E+02 -.176E-01 0.146E-01 -.524E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16307 0.82675 15.93126 0.014666 -0.017943 0.012979
3.83486 1.28252 7.96060 0.022283 -0.024700 -0.050844
1.09086 4.07286 1.95300 0.004220 0.034547 0.006897
4.31622 5.42059 5.02697 -0.006326 0.032522 0.013934
0.85185 1.43746 8.63314 -0.033209 -0.028977 0.031166
2.91758 1.27703 15.01232 0.032555 -0.059898 0.003354
0.12887 3.15019 11.11027 0.001493 -0.009655 0.014552
2.90080 3.39348 12.69042 -0.004805 0.010947 0.023099
0.96039 6.20788 16.46439 0.016912 0.011417 -0.056519
4.49829 7.30816 7.53213 0.001753 0.007192 -0.000219
1.39599 10.84559 2.37534 0.003931 0.014628 0.013078
4.37096 9.95772 2.62351 0.026343 -0.016395 0.014807
1.68894 6.49452 8.05127 -0.012130 0.006237 -0.002281
3.53229 5.55134 14.80350 0.023250 -0.018712 0.001919
0.33270 12.00210 10.64883 -0.003432 0.008604 0.014003
4.24237 10.74787 12.89518 0.009707 0.007615 0.011421
1.66071 12.86192 16.75363 0.026073 -0.016772 0.013766
3.93151 14.28988 4.60542 -0.004474 -0.017992 0.021235
1.18542 15.70935 1.42963 -0.013771 0.022053 -0.001910
3.44500 0.21298 3.03319 -0.019525 -0.011771 0.044601
2.23636 12.63747 8.16217 -0.024450 -0.008029 0.008667
4.26522 12.84921 15.16543 -0.009337 -0.000679 -0.029722
0.67048 16.10632 10.86775 0.015975 0.010167 0.013998
2.85934 15.24739 13.58961 -0.004720 0.019332 -0.024160
5.74963 1.06654 16.10196 -0.025891 -0.041958 -0.023059
10.73987 0.17314 6.24031 0.017936 0.019330 0.036457
7.99752 3.11504 0.31867 -0.008782 0.023955 -0.015573
10.72563 4.77391 2.95501 -0.025514 0.021613 -0.038988
6.47046 0.25912 9.16187 0.022358 -0.010160 -0.027934
9.42467 1.30218 13.41380 0.023182 -0.010221 0.045614
8.15220 2.71146 8.20955 -0.032875 -0.018679 -0.018309
9.92116 5.03602 9.45654 -0.036280 0.000301 0.053602
7.82745 5.00583 14.71762 0.036937 0.015635 -0.007609
11.87292 4.84407 5.90272 -0.005318 -0.027418 -0.104515
7.49297 7.59292 16.31063 0.013125 -0.005044 0.011934
9.08929 9.75990 2.56887 -0.043359 0.029335 -0.000187
7.26046 8.12043 7.73286 -0.003577 -0.014450 0.009865
9.13985 6.05194 12.27700 -0.010832 0.003856 0.022710
8.94857 10.92077 13.92729 0.000195 0.014937 -0.042065
10.31039 14.49392 16.72291 -0.032780 0.025235 0.036768
10.72595 12.70204 8.24597 -0.016963 0.023251 -0.006472
7.36914 14.80395 3.38621 -0.013256 0.023193 -0.023860
6.99855 12.24562 8.35072 -0.001979 0.053498 -0.043631
11.34848 11.81554 15.58280 0.000945 -0.016809 0.002537
6.87627 14.26895 10.85715 -0.023689 -0.009318 -0.016983
9.46287 15.08566 12.35669 -0.015999 0.005227 0.038657
15.45286 0.82937 6.13718 -0.011886 -0.007089 0.001968
13.52306 4.95954 1.73904 -0.054384 0.010483 0.012493
15.69941 5.29637 4.10971 -0.067579 0.004005 0.050615
11.66897 0.94868 9.14463 -0.015952 -0.023947 -0.004196
13.94213 1.11705 15.03495 0.006052 0.007210 -0.039005
12.82953 3.77533 9.59647 0.055952 0.009349 -0.016395
14.51703 4.95326 11.90545 0.014597 0.012071 0.020196
13.15445 6.51343 15.65760 0.013434 0.002524 0.001869
0.08093 7.83194 5.73557 -0.016449 -0.012803 -0.000730
12.07300 9.05757 3.11026 -0.037453 -0.032309 0.001058
16.41405 10.71841 4.89883 -0.016455 0.071445 -0.023317
14.68766 8.73773 7.80519 -0.036743 0.001739 0.029653
14.93733 7.63104 13.17643 0.010212 0.005295 -0.016831
12.14794 8.11350 9.38070 -0.024645 0.013182 -0.052265
15.04257 10.72491 12.57693 0.010347 -0.022182 -0.016044
13.10867 11.23575 1.30835 -0.003918 -0.008237 0.010113
16.26145 13.33892 6.49713 0.021854 -0.016714 0.007438
13.41768 13.86327 2.81366 -0.012230 -0.018404 0.025304
16.00681 15.24003 3.95477 0.017558 -0.042653 0.021830
13.70152 12.35997 7.64234 0.008171 -0.008416 -0.010764
15.88275 12.48260 15.01518 -0.012133 -0.025514 -0.018688
12.17850 15.32117 11.05178 0.030427 0.030026 0.075526
13.82891 14.59857 15.02998 -0.031615 -0.019648 0.011241
0.14964 16.62357 0.57115 -0.001584 0.002305 0.010137
4.55857 2.69252 7.46694 0.001681 -0.000209 0.012775
4.77495 6.10155 6.45489 0.016073 -0.026330 -0.018353
3.05589 6.26672 4.38678 0.015114 0.006374 -0.022304
2.47648 1.68442 8.76249 0.003656 0.023355 0.019925
0.52021 16.66939 9.30309 -0.002766 0.010404 -0.033534
2.91367 1.99941 13.55579 -0.002542 0.020020 -0.025961
0.11007 2.60372 9.56267 0.013931 0.014481 -0.017315
2.66714 4.61415 13.75672 -0.025600 0.007260 -0.014155
1.63121 3.41714 11.64746 -0.010717 0.004717 0.001423
1.58436 1.69191 15.85362 -0.001409 0.027728 0.016510
0.92700 5.55073 1.20701 0.012895 0.004665 0.031200
2.96461 10.85190 2.74562 -0.016753 0.009251 0.003002
3.23202 6.92968 8.48277 -0.000451 -0.003261 -0.005900
1.36209 7.16285 6.53847 0.022280 -0.000247 -0.014295
4.59485 11.47577 14.32637 0.002815 0.000059 0.014348
5.44807 9.70514 12.46473 0.012709 -0.003069 0.003494
2.48625 6.25704 15.84223 -0.019640 0.004389 0.014900
1.08870 11.79475 1.08079 -0.000511 0.005892 0.012707
4.21046 15.55654 3.57742 0.014726 0.023443 -0.022348
1.55581 14.35558 0.62810 0.003520 -0.017258 0.004741
3.57386 0.25185 6.72049 -0.004474 0.002826 0.002247
2.46518 0.81692 4.24822 0.058146 0.014818 0.011808
2.55785 16.56460 1.70414 -0.004744 -0.002755 -0.014252
3.50881 13.85326 14.12046 0.015132 -0.021850 0.009132
2.95321 16.34258 14.81687 0.001187 0.035767 0.025228
5.59154 13.98071 11.84096 -0.017210 0.021388 -0.003976
3.67732 15.78987 12.29096 0.034257 -0.014460 -0.037802
3.20665 12.50687 16.38584 -0.029728 0.003022 0.019063
0.77918 12.77013 15.38121 -0.010120 0.004096 -0.012107
5.75132 0.14401 0.72881 0.017692 -0.027994 0.020971
6.75531 2.31665 16.36582 0.021371 0.031269 0.001246
11.32402 4.37331 4.42478 0.012431 -0.022054 0.073565
11.95744 5.38124 2.04008 0.062525 -0.014399 0.016485
9.41591 15.97241 6.78126 -0.082188 0.011092 0.013165
4.86463 0.57068 8.99085 -0.007399 -0.005103 0.015295
6.68999 15.77038 10.28168 -0.004173 0.018404 -0.003301
9.67767 5.08065 11.07074 -0.001753 -0.015665 -0.022406
11.40826 4.42334 9.17998 0.002577 -0.004085 -0.000018
8.78319 4.12026 8.75403 -0.000066 0.005927 0.029054
4.24156 1.72803 15.88828 0.010359 0.013625 0.006581
8.45062 4.32262 16.07451 0.015634 -0.017717 0.001496
7.28917 6.50495 15.06968 -0.005718 0.002041 -0.020382
10.50985 8.93290 2.64182 0.048965 -0.026935 0.013223
9.31547 11.22543 1.84535 -0.036448 0.005709 0.022983
5.85834 7.53715 8.41653 0.006722 -0.014657 -0.000748
7.15561 2.98701 6.93674 -0.026198 0.006671 0.009475
8.35806 8.47939 8.92069 0.014673 -0.002358 -0.012195
10.27329 10.78993 14.91379 0.037738 -0.004788 0.035502
9.34003 11.52861 12.44567 0.003316 0.001805 0.006213
9.04211 5.11131 13.62567 -0.002415 -0.009805 -0.002206
4.63478 4.67153 15.64176 0.014508 0.065285 -0.035556
8.93442 15.34624 16.32509 0.032490 0.005532 -0.042823
12.96118 13.06727 4.16820 -0.014976 -0.034573 0.014899
7.33224 15.53247 1.85060 0.001659 -0.020481 -0.006001
9.83056 14.03090 8.51496 0.021743 -0.047360 0.035975
6.97686 13.12044 6.95799 0.070365 -0.036651 0.045172
5.69641 11.24060 8.50091 -0.039409 -0.080912 -0.029269
12.76259 11.82890 14.79700 0.022766 0.001399 0.012218
6.94006 13.14626 9.70398 0.011610 0.000184 0.011877
9.03877 16.65717 12.49088 -0.018279 -0.005135 -0.030935
10.63172 14.85375 11.25939 0.031456 -0.004390 -0.046575
8.19919 14.18216 11.80688 0.001776 0.000793 -0.014948
10.61347 13.27357 15.66763 -0.005391 -0.003378 -0.027010
12.22502 14.89250 2.34833 0.020646 0.079642 -0.053897
13.62922 3.37791 1.30459 -0.005958 -0.046635 0.005369
14.39089 5.18910 3.11725 0.033884 0.010691 0.033948
11.49501 0.91247 7.52438 0.005155 -0.004776 -0.024465
12.30589 16.22381 9.69186 0.003913 -0.002751 -0.024594
13.94880 1.46714 13.39011 0.009635 -0.000472 -0.009096
12.70247 2.14507 9.59405 0.017257 0.007113 0.000280
14.38508 6.58459 11.99936 -0.017711 -0.002100 -0.025388
15.92499 4.52922 11.13829 0.013713 0.018061 -0.019169
13.26991 4.29680 11.08612 -0.025061 -0.010423 0.004312
12.52378 1.57683 15.66716 -0.051203 0.000925 0.010129
10.01326 0.81528 14.89434 -0.009041 -0.014781 0.006969
0.51690 9.39069 5.44368 0.025687 -0.058045 0.000242
16.36012 11.72668 6.17170 0.009798 -0.001314 -0.007349
0.53171 11.41203 3.65385 0.008026 -0.014331 -0.010209
15.46755 7.75570 6.73848 -0.011456 -0.022850 -0.020638
10.90451 6.06986 6.39593 -0.099372 0.006167 0.007447
13.94597 4.25017 8.48857 -0.124178 0.024587 -0.001511
14.54363 9.18425 12.77730 0.003604 0.010212 0.007421
13.61154 7.85926 8.66565 0.036573 0.001975 -0.010285
15.82881 11.26228 13.91593 0.031650 0.024795 0.034915
16.06032 10.79867 11.30553 0.007916 -0.004144 -0.009427
13.68155 11.62114 12.34050 -0.029032 -0.000642 0.013788
14.21459 7.24410 14.57590 -0.019709 -0.021851 0.049370
12.59907 10.60391 2.75611 0.008845 0.042997 -0.007336
16.31735 14.09628 5.05403 0.012435 0.029813 -0.048276
13.70892 12.72191 1.66552 0.013513 0.010257 -0.012360
15.84439 16.66878 4.71802 0.000967 0.033663 0.020590
0.58055 15.37895 2.91264 -0.027525 0.002609 0.023886
14.71933 14.80729 3.06621 -0.012656 -0.007574 -0.013010
14.78842 13.51259 7.21526 -0.003900 0.009871 -0.006963
12.38197 13.05023 8.36364 0.011525 0.015359 0.000483
11.07128 8.23446 8.10621 -0.004334 0.027410 0.005321
15.17659 13.83682 14.42223 0.039026 0.001298 -0.024445
13.09177 13.95418 10.85108 0.008520 0.022370 0.047195
14.18264 16.18552 15.20074 0.024814 0.007976 0.005691
12.54471 16.13273 12.39925 -0.082693 -0.109760 -0.058556
11.74146 11.37028 0.36646 -0.020901 -0.007843 0.006013
2.90121 3.62090 1.94176 0.063308 0.008983 0.000425
5.71748 5.27171 3.83746 0.023822 0.008742 -0.000687
0.40513 1.47155 6.83061 0.009314 0.016239 0.008429
4.45377 3.53277 11.69988 0.026723 -0.001314 -0.012966
15.38334 1.95868 15.84137 -0.004532 0.030487 0.028969
4.01297 8.37337 1.69363 -0.005630 -0.035450 -0.000497
0.32904 7.94946 16.59782 -0.000578 0.034791 -0.010293
4.87696 9.56050 4.37236 0.001486 -0.012838 -0.008389
5.58506 11.08680 1.78099 0.029775 0.013819 0.006662
1.62255 4.67540 7.75837 -0.024724 -0.034992 -0.018476
4.37935 6.85579 13.79567 0.013946 0.016073 -0.012738
0.62128 7.07456 9.44398 -0.020165 0.016383 -0.002274
2.57349 9.95920 13.00592 -0.039384 -0.005747 0.016196
0.10157 7.48357 13.21275 0.012035 -0.021480 0.014031
3.03380 11.73502 6.70780 0.014698 -0.014674 -0.001899
0.95621 13.90025 7.57769 0.016014 0.011867 -0.000008
1.39203 11.35030 9.27211 0.003432 -0.018030 -0.015766
3.54259 13.58837 9.10965 0.015506 -0.000471 0.004306
10.15313 1.35284 4.93019 0.003856 0.035576 0.009865
9.33651 5.98399 3.09163 -0.025024 0.015623 0.018464
10.70900 2.36702 12.64459 0.034454 0.006941 0.002203
7.34756 1.81527 9.63817 -0.006057 -0.001436 0.008891
6.22032 0.09679 14.60604 0.014280 -0.025525 0.005594
8.39834 10.01559 4.26811 -0.011775 0.003847 0.002694
10.44334 11.92728 6.57867 -0.006919 -0.014198 -0.007522
7.94072 6.92259 6.51494 0.032829 -0.020137 -0.001130
7.99083 9.21177 10.11643 0.000534 0.008684 -0.004655
10.28521 7.46576 12.61475 0.045573 0.012473 -0.003041
12.09860 9.63247 10.42724 0.001900 0.037157 0.008397
6.79329 0.15454 1.68140 -0.003359 0.012343 -0.027022
6.50595 9.10968 15.88615 -0.024455 0.035185 0.016393
9.01417 14.05293 3.74668 0.034657 -0.008830 -0.007064
11.88866 15.57669 5.56737 0.036634 -0.013544 -0.015028
5.82610 13.54661 15.85107 0.033748 0.002065 0.017831
13.04580 2.26250 1.97877 0.062225 0.011889 -0.011902
14.28735 2.17291 5.60409 -0.017783 0.017050 -0.007651
16.35845 7.04878 4.11047 0.026960 0.084689 0.021401
0.39740 4.11379 3.69192 0.057198 -0.021697 -0.079213
14.68835 16.49959 7.48488 -0.027889 -0.006922 0.011796
14.20871 5.96756 0.35288 -0.000591 0.030429 -0.058439
11.88388 7.78410 16.14112 -0.000929 0.025623 0.014248
12.32235 8.72614 4.90160 0.001069 0.001325 -0.007578
12.30562 5.03767 14.89590 -0.016313 -0.064660 0.001606
15.65685 15.84436 11.55585 -0.035924 0.005110 -0.009506
14.38005 10.10537 0.58770 0.030917 -0.027695 0.016272
3.82704 4.03737 5.37301 -0.003270 -0.013489 0.010141
1.42656 0.44877 11.64459 -0.000471 0.002088 0.000813
10.25715 3.50574 2.32635 0.010765 -0.006794 0.008123
6.94894 16.39285 7.85183 0.014506 -0.013786 -0.009902
6.74289 4.20331 14.13474 -0.029466 -0.019479 -0.015438
8.94484 7.89760 16.42828 0.021936 0.004317 -0.004662
6.87912 9.39207 7.04058 0.003035 0.029688 -0.006384
6.31392 13.75425 3.43691 -0.011891 -0.008559 -0.007164
8.25104 11.48104 8.29995 0.028985 -0.011145 0.006266
9.82931 14.53264 13.66806 -0.004239 -0.012643 -0.007453
14.56451 4.37561 13.26213 -0.011243 -0.014792 0.002887
15.66638 9.35777 8.72691 0.023575 0.011547 0.002031
4.09831 3.24896 6.80478 -0.010953 0.014828 -0.004011
4.43177 15.20360 12.02023 -0.022432 0.007997 0.014548
8.57237 16.42982 6.95992 0.053899 -0.025629 -0.013337
10.13099 11.30668 1.30379 0.020107 -0.004691 -0.021621
6.18005 2.93174 7.11149 0.030337 -0.002578 0.012489
4.47167 3.73230 15.85471 -0.020970 -0.049830 0.015046
12.79936 12.11400 3.99305 -0.001758 0.020833 -0.008070
9.65904 14.71060 7.80926 -0.001846 0.031930 -0.036448
12.87785 11.77479 13.80848 -0.009762 -0.000890 -0.006782
14.80642 1.71827 12.99936 -0.001378 0.009143 0.014442
11.12408 6.76940 7.05729 0.032583 0.017323 -0.008637
14.86453 4.00378 8.68612 0.095642 -0.015004 0.031797
0.19032 16.57135 14.77914 -0.003921 -0.019871 -0.001650
16.15671 2.15054 11.99406 -0.013176 -0.018718 0.000353
0.16362 5.33063 15.55784 -0.007538 -0.010753 0.005999
0.92387 9.48264 2.07612 -0.012975 -0.017025 -0.007085
16.08427 13.05453 10.14425 -0.006181 0.006569 -0.010396
4.27944 11.76965 11.80163 -0.001723 0.025047 -0.006465
2.56645 14.41037 5.17185 -0.014930 0.005918 0.001366
1.52729 0.54760 4.22130 -0.059292 -0.002241 -0.003239
1.43444 14.84021 10.78745 0.001331 -0.010569 -0.004927
9.14413 2.19658 0.52242 0.027449 -0.014148 -0.006322
9.25969 1.90469 7.66542 0.012784 0.001864 0.010024
7.02966 6.95367 0.81594 -0.003025 -0.007613 0.008060
8.17010 8.92150 1.74911 -0.014392 -0.011925 0.009226
7.76198 6.51240 11.92186 -0.020899 0.015473 0.004203
8.48879 9.53047 13.73032 -0.001925 -0.019534 0.005158
11.41706 15.47605 16.59345 0.018942 0.010155 0.000777
8.26037 15.30362 0.28803 -0.021561 -0.009389 0.017024
7.03412 15.88913 4.35651 -0.004934 0.012296 0.000429
10.36100 1.17757 9.78911 -0.032459 0.012813 0.003794
15.22335 12.12327 16.26713 -0.022688 -0.030480 0.008659
12.69512 14.42186 14.11306 -0.006208 0.000032 0.002908
3.49267 4.51685 1.70471 -0.001364 -0.004451 -0.012107
5.41252 4.74170 2.92563 -0.021421 -0.009072 -0.002790
5.34240 3.55113 12.34805 -0.004439 0.000705 0.009461
0.04920 8.15898 0.87308 0.001694 0.000372 0.013372
6.59664 10.66872 1.70865 -0.026690 -0.008565 0.008060
0.57647 4.35600 7.65704 0.010912 0.012274 -0.001053
5.19671 6.42284 13.20176 -0.004763 -0.015884 0.013309
0.67885 8.16207 9.58566 0.006750 0.003544 -0.007736
0.49115 7.72709 12.21500 -0.011729 0.004858 -0.008087
2.40542 11.70910 5.80866 -0.016219 0.012151 0.014380
4.04600 14.30405 8.44013 -0.002309 -0.005323 -0.003358
9.35427 2.02421 5.27425 0.000762 -0.004100 0.012277
8.48722 5.50471 3.59682 0.023645 -0.028639 -0.002300
6.21811 0.73262 13.71098 -0.001095 0.019952 0.002156
10.72597 10.86469 6.60104 -0.000374 -0.014137 0.006807
11.07415 9.96217 10.65055 0.009902 -0.009738 -0.011451
7.61848 0.80882 1.35148 0.009667 -0.002060 0.006175
6.91956 10.00064 16.37495 0.006351 -0.007592 0.004549
12.23826 14.88620 6.34539 -0.005801 0.007666 0.008160
6.36728 12.80118 16.44842 -0.015017 -0.011395 -0.003413
15.37917 15.78135 7.93200 0.009646 -0.003550 -0.005408
11.22402 7.38353 0.15939 -0.003292 -0.008622 0.004926
11.40735 4.80031 15.48820 0.019779 0.010639 0.002038
15.04924 0.05762 11.35301 0.012702 -0.017275 -0.002301
14.20918 9.09046 0.96974 -0.000934 0.006550 0.006601
3.12081 2.85516 1.18756 0.011556 -0.012956 -0.024563
6.11846 6.25039 3.53939 -0.002037 0.006247 0.007153
4.46288 4.43642 11.07314 -0.020636 0.008348 0.005673
16.11895 8.10873 15.97756 0.021504 -0.017249 -0.000223
5.23370 11.30746 0.76741 -0.013260 -0.003380 -0.005872
2.13685 4.41987 6.82100 -0.001297 0.009262 -0.003764
4.79413 7.64347 14.43539 0.007128 0.006714 0.017117
16.24786 6.78272 9.34757 0.001833 -0.000359 -0.013345
0.42938 6.46408 13.46185 -0.007517 0.002746 -0.003130
3.24876 10.69109 6.97845 -0.007171 0.005944 0.004289
4.29610 12.89687 9.50480 -0.034772 -0.000853 -0.018597
10.96300 1.97959 4.53603 -0.003269 0.004220 0.019420
8.99845 6.32984 2.10579 -0.000613 -0.006081 -0.026989
5.52205 15.95225 14.42893 0.001427 0.006308 0.025138
11.02216 12.42685 5.78975 0.015141 0.015624 -0.006833
12.60923 10.47769 9.94599 0.009855 0.001402 -0.006735
6.40162 0.51835 2.64459 -0.035883 0.020501 0.006865
6.53949 9.28849 14.80477 0.005685 -0.001755 -0.019038
11.39806 14.98240 4.79136 -0.016036 0.010052 0.007823
5.62720 14.41261 16.49740 -0.012824 -0.005032 0.001065
13.76914 15.97822 7.21795 -0.004040 0.006910 -0.009371
11.26236 8.06577 15.28217 -0.009200 0.001003 -0.015206
12.92990 4.13495 14.89326 -0.007597 0.017817 0.002839
15.16425 14.99322 11.06904 0.004902 0.005145 0.002371
14.35046 10.06730 16.25708 -0.011120 0.009264 -0.014411
3.22006 3.24212 2.92130 0.005793 -0.002810 0.002598
6.52014 4.69146 4.31659 0.013532 -0.006399 0.008250
4.52874 2.65696 11.03885 -0.015155 -0.004889 0.006228
1.09417 8.68206 16.30267 -0.001815 -0.021796 0.001305
5.64998 12.04067 2.32447 -0.002921 -0.014017 0.005583
2.08688 4.10818 8.57270 -0.001996 0.013048 0.002950
3.63470 7.28821 13.11182 -0.006815 0.000593 0.001950
1.00479 6.59366 10.35630 0.018090 -0.016179 -0.003916
0.55390 8.18126 13.92585 -0.006072 -0.000816 0.011341
3.99792 12.19132 6.43564 -0.025277 0.007772 0.030727
3.12190 14.16862 9.94142 -0.015413 -0.003393 -0.005309
9.75554 0.75373 4.09488 0.010791 -0.011047 0.015117
9.63559 6.85871 3.68008 -0.000463 -0.000340 0.009533
7.22029 16.34014 14.72213 0.012383 -0.006640 0.009817
9.38021 11.99500 6.31964 -0.012899 0.006955 0.009568
12.59934 9.44599 11.38364 0.022320 0.000443 0.029854
5.45428 9.02498 16.18805 0.014015 -0.003316 0.006226
12.77266 16.04177 5.10911 -0.014684 -0.004941 0.009965
6.49036 13.86016 15.03454 -0.000577 -0.005028 -0.002551
14.44394 0.54318 8.27975 0.001572 0.012625 -0.012708
12.33702 8.70512 16.52328 0.000184 -0.006135 -0.007042
11.96758 5.22587 13.86752 0.016062 0.023108 0.011503
15.66864 15.65289 12.63680 0.018713 0.003954 -0.002482
15.38602 10.41877 0.89381 -0.004907 0.006348 0.006276
7.52386 3.67467 1.61271 -0.003545 0.013446 -0.012073
8.14297 2.03237 13.59480 -0.023056 0.010452 -0.005869
12.85475 8.10673 2.28402 0.010931 -0.020110 -0.002074
13.97960 9.75903 7.00916 -0.015974 0.009244 -0.012026
1.15885 0.76979 6.43206 0.000499 -0.010413 0.022203
15.67080 2.85586 15.26818 0.003216 -0.001710 -0.001698
3.32805 7.73451 2.27235 0.005266 0.013800 -0.002971
5.69628 8.82966 4.41220 0.000788 -0.009429 -0.016656
2.29655 9.43099 12.08329 0.003424 -0.004169 -0.010402
0.54160 14.38148 8.47450 -0.022238 -0.007424 -0.015343
0.75462 10.73811 8.61109 -0.008872 -0.007201 0.006637
10.31301 2.83990 11.73858 -0.014876 0.002588 -0.010204
8.14526 1.56893 10.35785 0.012193 -0.009141 -0.001025
8.04110 9.06370 4.68265 -0.000222 -0.008229 -0.006855
7.27152 6.91920 5.64251 -0.004561 0.007460 0.001874
10.20039 8.26251 11.86640 0.000019 -0.013533 -0.014262
9.15886 13.10410 3.21209 -0.003370 0.002269 -0.008811
12.49325 15.59354 1.72794 -0.026925 -0.050808 0.060902
14.13996 2.90535 6.40994 0.000175 0.004995 -0.003279
15.56589 7.69808 3.69307 0.003858 -0.020569 0.015791
1.21467 4.35024 4.39393 0.020902 0.028689 -0.004739
15.03276 5.36939 16.69374 0.009963 -0.024690 -0.001001
11.79647 7.80881 5.19774 -0.016407 -0.006120 -0.013799
0.66625 2.45102 6.40183 -0.009716 -0.006950 0.016088
15.08842 2.32439 0.07387 -0.017546 -0.000354 -0.008488
4.93447 7.79193 1.53184 -0.013377 0.020235 0.011404
4.01457 9.13133 4.89688 -0.016628 -0.017944 -0.003409
2.55271 9.23788 13.83482 0.005467 -0.002516 0.009289
1.51679 14.69124 7.05368 -0.002028 -0.004532 -0.003360
2.17180 10.68285 9.67797 -0.002062 0.009944 -0.000933
10.97587 3.17740 13.33593 -0.007418 -0.007399 0.005551
6.64296 2.48605 10.15513 -0.007791 0.009912 -0.009448
9.17501 10.40287 4.93836 0.019480 0.014263 0.000730
7.95888 5.90158 6.92056 0.008514 0.000626 0.005594
10.03444 7.90559 13.58907 -0.002924 -0.004112 0.000063
9.83941 14.72859 3.48736 -0.007514 -0.010432 -0.003656
12.09816 1.98677 1.49668 -0.011715 -0.007378 -0.022370
14.63418 2.70280 4.70909 0.011998 -0.006639 -0.002346
0.53448 7.13264 3.42249 0.017630 -0.008696 0.004747
0.08060 3.08214 3.91673 -0.020372 -0.018384 -0.014144
14.67758 6.85894 0.79795 -0.009621 0.007786 0.011274
13.39183 8.57342 5.10024 0.005057 -0.000790 -0.005928
10.09991 13.92090 1.29760 0.000419 -0.006596 0.001174
13.74322 1.41218 1.90658 0.000868 -0.009428 0.003560
11.63894 1.24490 15.36188 0.025154 0.000869 -0.002249
15.22994 4.98293 5.48921 0.052059 0.000535 -0.012645
13.30455 1.73694 5.37605 0.010873 0.002075 0.000671
15.04585 10.36116 4.46019 -0.010883 -0.001960 -0.004261
11.97165 9.53972 5.54821 -0.013255 0.015854 -0.008803
1.15422 12.58375 11.75073 0.023542 0.009596 -0.014340
1.80638 10.71965 13.21301 0.008860 -0.006168 0.000814
9.78571 6.36931 8.89230 0.000748 0.029977 -0.006258
11.62091 1.81427 12.39607 -0.014785 -0.001515 0.010472
12.87169 2.46823 3.04505 -0.003841 0.020581 0.034580
9.52062 0.14646 15.43264 0.000496 0.011922 -0.025456
5.34137 8.77096 12.71731 0.006167 0.005003 0.003492
7.01013 9.69420 10.01060 -0.012111 0.002379 0.001439
8.94598 12.38519 12.17809 0.007738 -0.012254 0.018813
5.65562 10.52797 7.83472 0.004865 0.054760 0.048658
8.75105 9.97899 10.31295 -0.008289 -0.010106 -0.011032
7.94096 8.51801 10.96455 -0.002968 -0.026865 -0.009555
7.92523 11.77543 14.58183 -0.014865 0.015852 0.010007
11.33263 7.13411 12.64197 -0.013211 -0.003046 -0.002645
4.18726 8.56761 6.83051 -0.002705 0.027846 -0.014731
3.55970 8.54992 0.70714 -0.001060 0.019678 0.000496
11.73713 3.63548 6.73914 -0.039179 -0.058599 0.028038
8.95207 7.16198 6.16869 0.000517 0.004243 0.011257
10.43877 11.80099 9.38507 -0.001477 -0.020133 0.002559
9.04795 13.86188 4.82987 -0.011757 -0.001627 -0.005057
13.28007 5.29747 5.80881 -0.026443 0.030696 0.003629
7.56247 10.72712 4.27390 -0.007032 0.010654 -0.013359
5.19385 10.45646 4.92408 -0.002347 0.009654 -0.004956
4.07442 13.01111 3.87462 -0.001263 -0.008533 -0.006968
4.44393 1.25383 2.78583 0.006719 0.011480 -0.010036
3.18199 0.56125 5.86656 0.000519 0.002536 0.004433
14.32472 11.49146 8.67755 0.015320 -0.005713 0.002537
10.12499 8.36938 8.36962 0.022353 0.020202 0.022548
4.91965 14.36000 5.72451 0.010165 0.003424 -0.006493
6.16359 13.57130 6.66694 -0.060974 0.032913 -0.003662
11.87418 6.89477 10.17641 0.008196 -0.014067 0.004234
13.62128 12.46666 11.82687 0.006099 0.004859 0.002388
13.24789 11.61187 6.45279 -0.000044 -0.005057 -0.014003
12.89573 13.56237 9.95974 -0.012672 -0.028231 -0.058771
0.27260 3.09149 1.19198 -0.011075 -0.034637 -0.022418
2.42947 6.60256 5.06760 -0.015471 0.000901 0.008446
1.43229 15.02980 13.28180 -0.023039 -0.009273 0.002166
5.13326 13.11520 11.78997 0.010115 -0.013333 -0.002991
13.56610 14.08226 16.39195 0.004367 -0.000274 0.004998
13.19467 0.18046 12.54215 0.080204 0.081534 0.012468
-----------------------------------------------------------------------------------
total drift: 0.083989 0.009928 -0.092612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0950989891 eV
energy without entropy= -2429.1245070700 energy(sigma->0) = -2429.10490168
d Force = 0.5671391E-02[-0.570E-02, 0.170E-01] d Energy = 0.5716393E-02-0.450E-04
d Force =-0.1692670E+02[-0.170E+02,-0.169E+02] d Ewald =-0.1692671E+02 0.978E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005716 1 .order -0.005671 -0.017046 0.005704
(g-gl).g = 0.226E-01 g.g = 0.227E-01 gl.gl = 0.453E-01
g(Force) = 0.227E-01 g(Stress)= 0.000E+00 ortho =-0.786E-04
gamma = 0.49833
trial = 0.75104
opt step = 0.56441 (harmonic = 0.56275) maximal distance =0.00289120
next E = -2429.095807 (d E = -0.00642)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4609228E-03 (-0.1574442E-01)
number of electron 1276.0000739 magnetization
augmentation part 63.0336305 magnetization
free energy = -0.242909556435E+04 energy without entropy= -0.242912504344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.3008753E-03 (-0.4116164E-03)
number of electron 1276.0000739 magnetization
augmentation part 63.0346113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.242909586523E+04 energy without entropy= -0.242912536785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.4844826E-04 (-0.1536129E-04)
number of electron 1276.0000739 magnetization
augmentation part 63.0342766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
1.1456 1.1456
free energy = -0.242909581678E+04 energy without entropy= -0.242912522004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1361525E-04 (-0.1524248E-04)
number of electron 1276.0000739 magnetization
augmentation part 63.0343845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.9158 1.0097 0.5266
free energy = -0.242909580316E+04 energy without entropy= -0.242912533182E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) : 0.6652670E-05 (-0.6372364E-05)
number of electron 1276.0000739 magnetization
augmentation part 63.0343845 magnetization
free energy = -0.242909579651E+04 energy without entropy= -0.242912523345E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4258 2 -89.2093 3 -87.7274 4 -88.6495 5 -88.9793
6 -89.3001 7 -89.3022 8 -88.9133 9 -88.1814 10 -88.9251
11 -88.7829 12 -87.5461 13 -88.5733 14 -88.5634 15 -87.9732
16 -88.4461 17 -89.3478 18 -88.3300 19 -89.4822 20 -89.0744
21 -87.2766 22 -88.6946 23 -87.7467 24 -88.4948 25 -88.9880
26 -88.1575 27 -88.5758 28 -88.0058 29 -88.7101 30 -88.1000
31 -88.1251 32 -88.6413 33 -88.5822 34 -87.7861 35 -87.7610
36 -88.1051 37 -88.5034 38 -88.2801 39 -88.2268 40 -88.4098
41 -88.0470 42 -88.0843 43 -88.7133 44 -89.1606 45 -89.3561
46 -88.6609 47 -87.8722 48 -88.3573 49 -87.8602 50 -88.7601
51 -88.4422 52 -89.2002 53 -89.0124 54 -87.5323 55 -89.0342
56 -88.3295 57 -88.9536 58 -88.4422 59 -88.7554 60 -88.1759
61 -89.2443 62 -89.0297 63 -88.8489 64 -89.1407 65 -89.4210
66 -88.5244 67 -88.7085 68 -88.7919 69 -88.0907 70 -75.1579
71 -75.5633 72 -75.3008 73 -75.0647 74 -75.1443 75 -74.8342
76 -75.1610 77 -75.4589 78 -74.9781 79 -75.3859 80 -75.0173
81 -74.6909 82 -74.7577 83 -75.1859 84 -75.4400 85 -74.9422
86 -75.0435 87 -74.8197 88 -75.2295 89 -75.3102 90 -75.3399
91 -75.0236 92 -75.6950 93 -75.3045 94 -74.9676 95 -75.0931
96 -75.3600 97 -74.3317 98 -75.0358 99 -75.0940 100 -75.4107
101 -75.2296 102 -74.5936 103 -74.6117 104 -75.1969 105 -75.2373
106 -75.3128 107 -74.9266 108 -75.1484 109 -74.9176 110 -75.4408
111 -75.0940 112 -74.7623 113 -74.8706 114 -74.6037 115 -75.1897
116 -74.4914 117 -75.4107 118 -75.0226 119 -74.7454 120 -74.8151
121 -74.7384 122 -75.1833 123 -74.9340 124 -75.5426 125 -74.2687
126 -75.1038 127 -75.0231 128 -74.8463 129 -75.2899 130 -74.9313
131 -74.7765 132 -75.2979 133 -75.1184 134 -75.1500 135 -74.5910
136 -74.6727 137 -74.8670 138 -74.9237 139 -75.1784 140 -75.0910
141 -75.0806 142 -75.3933 143 -75.2148 144 -74.3522 145 -74.9297
146 -75.2250 147 -75.1957 148 -75.2086 149 -75.2094 150 -74.4062
151 -75.0527 152 -75.1188 153 -74.9979 154 -75.1507 155 -74.9966
156 -75.1761 157 -74.6556 158 -75.2277 159 -75.1998 160 -75.1849
161 -75.0923 162 -75.4376 163 -75.3255 164 -75.0261 165 -75.2171
166 -74.9389 167 -74.8631 168 -74.9470 169 -74.7612 170 -74.5917
171 -75.4181 172 -52.2752 173 -52.7815 174 -52.6592 175 -52.6468
176 -52.3430 177 -52.2030 178 -52.3631 179 -52.2715 180 -52.1408
181 -52.6954 182 -52.6839 183 -52.6312 184 -52.6606 185 -52.4897
186 -52.3133 187 -52.2906 188 -52.4291 189 -52.0849 190 -52.3250
191 -52.2127 192 -52.0087 193 -52.5301 194 -52.5493 195 -52.4081
196 -52.3870 197 -52.4081 198 -54.0176 199 -52.4269 200 -52.2574
201 -55.8232 202 -52.3376 203 -52.3142 204 -52.1843 205 -52.3406
206 -53.8070 207 -52.2622 208 -52.6019 209 -52.4130 210 -52.0129
211 -52.1810 212 -51.9365 213 -52.4185 214 -51.9533 215 -52.2217
216 -52.6071 217 -35.5363 218 -34.8329 219 -34.6607 220 -35.2954
221 -35.0102 222 -34.7153 223 -35.2294 224 -35.1516 225 -35.2339
226 -35.0130 227 -35.2821 228 -35.0977 229 -39.5617 230 -38.0585
231 -39.2926 232 -38.5860 233 -38.2005 234 -38.8246 235 -38.9191
236 -37.8628 237 -38.3382 238 -39.3969 239 -38.2174 240 -39.3396
241 -34.8044 242 -35.8181 243 -34.7907 244 -35.2348 245 -34.9311
246 -35.4194 247 -35.2979 248 -39.7391 249 -34.9002 250 -35.1426
251 -34.9206 252 -34.7975 253 -34.8639 254 -34.9029 255 -34.9477
256 -35.1566 257 -38.8361 258 -35.1056 259 -35.0939 260 -35.0288
261 -34.6658 262 -36.1245 263 -36.5479 264 -36.4351 265 -36.2608
266 -36.1017 267 -36.6545 268 -36.4864 269 -36.4529 270 -36.3592
271 -36.0809 272 -35.9976 273 -36.0706 274 -36.1245 275 -36.3227
276 -36.3342 277 -36.1469 278 -37.0673 279 -36.1862 280 -36.1023
281 -36.1699 282 -35.8740 283 -35.7457 284 -35.7291 285 -36.2547
286 -36.4881 287 -36.0691 288 -36.5968 289 -36.4186 290 -36.1959
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.002 0.027 0.015
26.519 37.009 0.002 0.020 0.011 0.003 0.037 0.021
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9160.41433 -9214.15312 -8209.73689 -593.00696 -242.78676 -629.32228
Hartree 10520.65316 10746.57862 11591.27275 -380.80325 -137.70706 -557.03658
E(xc) -5347.56285 -5348.23375 -5348.32137 -0.27435 -0.90492 -0.31657
Local -17232.46593-17405.56202-19277.76129 960.76103 324.17602 1188.50485
n-local -910.31461 -912.96936 -914.32404 -4.53047 4.01618 -2.43566
augment 346.66755 347.40971 349.44315 1.24978 2.00766 1.00846
Kinetic 20565.70055 20563.49797 20571.12055 18.17313 48.22545 -6.47503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1220796 -26.8175763 -41.6927607 1.5689132 -2.9734409 -6.0728060
in kB -7.2559295 -9.2124662 -14.3224408 0.5389585 -1.0214467 -2.0861512
external PRESSURE = -10.2636122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.395E+02 0.850E+02 0.669E+01 -.433E+02 -.920E+02 -.695E+01 0.381E+01 0.690E+01 0.264E+00 0.855E-04 0.458E-03 -.537E-05
0.810E+01 -.497E+01 -.234E+02 -.864E+01 0.383E+01 0.264E+02 0.543E+00 0.114E+01 -.295E+01 -.807E-04 0.121E-03 0.696E-04
-.423E+02 -.489E+02 -.409E+01 0.473E+02 0.546E+02 0.540E+01 -.496E+01 -.566E+01 -.130E+01 -.250E-03 -.316E-03 -.458E-05
-----------------------------------------------------------------------------------------------
0.123E+03 0.869E+02 0.177E+02 0.782E-12 0.711E-14 0.134E-11 -.123E+03 -.869E+02 -.178E+02 0.264E-02 -.239E-02 -.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16306 0.82659 15.93115 0.011746 -0.012685 0.010384
3.83481 1.28245 7.96037 0.022741 -0.021440 -0.031920
1.09061 4.07320 1.95348 0.006496 0.013548 -0.009451
4.31627 5.42079 5.02696 -0.007100 0.020440 0.011623
0.85172 1.43727 8.63324 -0.025029 -0.018689 0.016578
2.91755 1.27664 15.01249 0.026973 -0.033569 -0.001321
0.12882 3.15002 11.11012 0.002457 -0.007431 0.010410
2.90080 3.39336 12.69043 -0.002205 0.015448 0.017788
0.96039 6.20812 16.46395 0.010574 0.002452 -0.033664
4.49847 7.30822 7.53253 -0.001547 0.006510 -0.005866
1.39590 10.84569 2.37537 0.008679 0.008735 0.007507
4.37130 9.95774 2.62369 0.015663 -0.014653 0.006708
1.68905 6.49433 8.05150 -0.007835 0.009487 -0.004222
3.53258 5.55124 14.80360 0.011771 -0.011742 -0.000126
0.33271 12.00214 10.64912 -0.001271 0.006191 0.005181
4.24244 10.74778 12.89516 0.008213 0.010380 0.009191
1.66095 12.86178 16.75352 0.013899 -0.014658 0.007117
3.93166 14.28970 4.60562 -0.006397 -0.012301 0.013816
1.18552 15.70972 1.42948 -0.011990 0.007739 0.001050
3.44505 0.21295 3.03330 -0.014410 -0.008598 0.027641
2.23669 12.63740 8.16229 -0.024143 -0.006004 0.004216
4.26529 12.84910 15.16532 -0.007955 0.002222 -0.017880
0.67045 16.10640 10.86786 0.014767 0.005066 0.006598
2.85942 15.24761 13.58952 -0.004304 0.012746 -0.021349
5.74928 1.06634 16.10189 -0.011932 -0.031275 -0.016153
10.73993 0.17335 6.24029 0.009095 0.009093 0.028271
7.99727 3.11525 0.31899 -0.001030 0.012939 -0.015047
10.72537 4.77374 2.95491 -0.018545 0.019499 -0.030504
6.47053 0.25895 9.16185 0.020007 -0.004889 -0.021096
9.42495 1.30218 13.41420 0.010849 -0.008642 0.029601
8.15205 2.71147 8.20920 -0.024992 -0.014814 -0.012264
9.92117 5.03579 9.45653 -0.029922 0.009417 0.042168
7.82767 5.00583 14.71777 0.023704 0.009577 -0.005778
11.87382 4.84399 5.90212 -0.021402 -0.015952 -0.064134
7.49278 7.59282 16.31070 0.013879 -0.002906 0.010259
9.08907 9.76004 2.56875 -0.029727 0.018956 0.001366
7.26066 8.12033 7.73313 -0.007816 -0.005562 -0.001035
9.13997 6.05181 12.27711 -0.012819 0.006076 0.016514
8.94856 10.92089 13.92693 -0.002867 0.009905 -0.029833
10.31011 14.49396 16.72322 -0.019589 0.020346 0.021247
10.72563 12.70205 8.24612 -0.006542 0.018815 -0.003322
7.36921 14.80407 3.38614 -0.013984 0.013867 -0.016644
6.99850 12.24598 8.35033 -0.001667 0.031263 -0.027095
11.34829 11.81538 15.58267 0.010867 -0.010852 0.004075
6.87613 14.26864 10.85729 -0.017446 -0.000012 -0.011788
9.46287 15.08568 12.35712 -0.007779 0.000157 0.020990
15.45264 0.82953 6.13680 -0.003757 -0.009954 0.010877
13.52246 4.95967 1.73910 -0.027920 0.007358 0.004055
15.69857 5.29582 4.11068 -0.033113 0.021683 0.012852
11.66911 0.94847 9.14456 -0.018288 -0.014080 -0.005891
13.94213 1.11735 15.03463 -0.002652 0.000545 -0.021963
12.82967 3.77547 9.59630 0.037608 0.006797 -0.009052
14.51699 4.95317 11.90575 0.017211 0.011801 0.013521
13.15452 6.51400 15.65763 0.006024 -0.013579 -0.003860
0.08095 7.83203 5.73558 -0.016461 -0.012812 0.003479
12.07286 9.05744 3.11036 -0.026880 -0.024473 -0.001106
16.41390 10.71896 4.89886 -0.012836 0.049278 -0.015573
14.68738 8.73777 7.80560 -0.024718 0.000401 0.014983
14.93765 7.63129 13.17610 -0.002970 -0.004220 -0.003482
12.14756 8.11324 9.38032 -0.017755 0.010278 -0.037953
15.04267 10.72481 12.57678 0.005454 -0.014310 -0.011477
13.10872 11.23586 1.30827 -0.004694 -0.012149 0.012829
16.26149 13.33888 6.49744 0.017288 -0.010105 0.005651
13.41764 13.86339 2.81378 -0.014501 -0.020305 0.017951
16.00696 15.23983 3.95463 0.007467 -0.030955 0.021889
13.70146 12.35981 7.64240 0.006002 -0.004568 -0.009840
15.88271 12.48253 15.01514 -0.011428 -0.018405 -0.011593
12.17867 15.32115 11.05233 0.020945 0.020637 0.042017
13.82849 14.59842 15.03017 -0.016373 -0.012901 0.003092
0.14940 16.62363 0.57123 -0.001510 0.002468 0.007829
4.55850 2.69238 7.46691 0.004021 0.003420 0.011442
4.77481 6.10145 6.45494 0.017079 -0.019116 -0.010404
3.05569 6.26617 4.38666 0.007828 0.014678 -0.016287
2.47650 1.68472 8.76266 0.003563 0.018485 0.016206
0.52018 16.66945 9.30271 -0.004473 -0.003386 -0.017113
2.91369 1.99925 13.55553 -0.002454 0.011543 -0.012839
0.10980 2.60367 9.56226 0.012410 0.017982 -0.006867
2.66713 4.61409 13.75683 -0.023110 0.006766 -0.013458
1.63131 3.41729 11.64719 -0.013302 0.002324 0.001723
1.58427 1.69211 15.85382 0.001067 0.022808 0.012197
0.92672 5.55054 1.20729 0.012543 0.021244 0.009726
2.96456 10.85208 2.74573 -0.010496 0.004888 0.002038
3.23215 6.92979 8.48336 -0.001527 -0.004903 -0.010672
1.36234 7.16260 6.53826 0.020353 -0.000959 -0.008375
4.59494 11.47568 14.32653 0.002605 -0.004391 0.007914
5.44805 9.70494 12.46459 0.012195 -0.000302 0.004033
2.48632 6.25710 15.84261 -0.010946 0.001613 0.005454
1.08846 11.79456 1.08053 0.000939 0.007330 0.013618
4.21049 15.55660 3.57729 0.014963 0.012677 -0.014623
1.55598 14.35558 0.62772 -0.000213 -0.007321 0.011917
3.57399 0.25209 6.72040 -0.006493 -0.004429 -0.004020
2.46549 0.81715 4.24773 0.027202 0.010306 0.021634
2.55798 16.56484 1.70369 -0.001526 -0.002150 -0.005603
3.50863 13.85301 14.12048 0.011929 -0.011120 0.005315
2.95289 16.34267 14.81741 0.004834 0.016678 0.013969
5.59170 13.98062 11.84155 -0.019043 0.017979 -0.006971
3.67758 15.78998 12.29070 0.021775 -0.009167 -0.027141
3.20686 12.50667 16.38631 -0.022423 0.003799 0.009456
0.77931 12.77031 15.38059 -0.003871 0.002513 0.000251
5.75114 0.14419 0.72944 0.012809 -0.026090 0.007097
6.75528 2.31691 16.36560 0.012315 0.018936 0.001395
11.32494 4.37329 4.42505 -0.003319 -0.021145 0.036441
11.95725 5.38113 2.03946 0.045017 -0.014084 0.025531
9.41551 15.97254 6.78140 -0.047691 0.000640 0.005714
4.86456 0.57084 8.99134 -0.009648 -0.004226 0.006364
6.69007 15.77040 10.28209 -0.004245 0.017177 -0.008097
9.67806 5.08049 11.07055 -0.006555 -0.011707 -0.008453
11.40828 4.42338 9.17904 0.007123 -0.006506 0.009172
8.78351 4.12043 8.75333 -0.008151 -0.001811 0.028214
4.24142 1.72834 15.88852 0.009218 0.010172 0.003923
8.45050 4.32255 16.07491 0.016964 -0.009730 -0.005016
7.28902 6.50493 15.06949 -0.004487 0.004173 -0.015838
10.51011 8.93261 2.64155 0.029087 -0.018570 0.012636
9.31554 11.22538 1.84521 -0.027453 0.009236 0.016842
5.85849 7.53750 8.41700 0.002930 -0.018628 -0.002973
7.15558 2.98701 6.93637 -0.020525 0.006697 0.009326
8.35819 8.47925 8.92094 0.016298 -0.000506 -0.009051
10.27332 10.78984 14.91393 0.026090 -0.008631 0.025581
9.33983 11.52871 12.44561 0.006472 0.002604 0.000189
9.04213 5.11135 13.62597 0.003930 -0.009104 -0.009570
4.63467 4.67182 15.64226 0.014597 0.034236 -0.027796
8.93445 15.34625 16.32505 0.019861 0.005981 -0.032304
12.96127 13.06721 4.16827 -0.014222 -0.027389 0.014832
7.33248 15.53238 1.85075 0.000026 -0.015194 -0.014422
9.83063 14.03086 8.51518 0.014143 -0.031510 0.024642
6.97707 13.12006 6.95784 0.044410 -0.012954 0.025504
5.69643 11.24021 8.50052 -0.031453 -0.046959 -0.005210
12.76252 11.82890 14.79673 0.020183 0.001016 0.014023
6.94005 13.14619 9.70405 0.010004 -0.002906 0.006102
9.03872 16.65712 12.49079 -0.015954 0.002712 -0.024398
10.63191 14.85368 11.25921 0.013648 -0.004454 -0.033857
8.19916 14.18196 11.80727 0.001424 0.001805 -0.017573
10.61353 13.27357 15.66735 -0.008782 0.004961 -0.017046
12.22510 14.89277 2.34789 0.012461 0.048763 -0.028000
13.62861 3.37755 1.30482 0.003156 -0.017320 0.000911
14.39092 5.18859 3.11750 0.020016 0.008935 0.021097
11.49493 0.91306 7.52386 0.009439 -0.006073 -0.006675
12.30609 16.22379 9.69187 0.004023 -0.007004 -0.018652
13.94892 1.46744 13.39010 0.001168 -0.004575 -0.013970
12.70258 2.14519 9.59424 0.012364 -0.000221 -0.002651
14.38520 6.58457 11.99907 -0.016010 0.001527 -0.018822
15.92510 4.52939 11.13824 0.011214 0.012632 -0.016576
13.26986 4.29681 11.08611 -0.022763 -0.009225 0.005466
12.52351 1.57670 15.66750 -0.030452 0.004023 0.006900
10.01311 0.81529 14.89443 -0.000650 -0.011240 0.008548
0.51692 9.39052 5.44362 0.020525 -0.034921 -0.003593
16.35976 11.72650 6.17245 0.012218 -0.001573 -0.014927
0.53169 11.41204 3.65380 0.005390 -0.009614 -0.005866
15.46745 7.75557 6.73847 -0.013367 -0.016896 -0.013824
10.90572 6.07067 6.39630 -0.092204 -0.015984 -0.008360
13.94536 4.25007 8.48832 -0.068424 0.018472 -0.000860
14.54341 9.18440 12.77727 0.004947 0.005886 0.007003
13.61143 7.85910 8.66551 0.028722 -0.000142 -0.004718
15.82858 11.26217 13.91629 0.028901 0.016822 0.022001
16.06012 10.79842 11.30518 0.010727 -0.002600 -0.006881
13.68150 11.62119 12.34031 -0.024526 -0.003101 0.014898
14.21474 7.24439 14.57618 -0.010780 -0.016351 0.030751
12.59926 10.60416 2.75633 0.006617 0.035987 -0.010017
16.31715 14.09613 5.05382 0.013260 0.022850 -0.035920
13.70915 12.72200 1.66545 0.010421 0.012038 -0.009796
15.84428 16.66924 4.71752 0.002620 0.021290 0.017982
0.58085 15.37876 2.91287 -0.022327 0.005534 0.012308
14.71913 14.80768 3.06580 -0.003827 -0.006867 -0.005939
14.78818 13.51271 7.21545 0.001972 0.008235 -0.009585
12.38195 13.05034 8.36377 0.008694 0.012292 0.000038
11.07118 8.23355 8.10588 -0.002764 0.031673 0.001961
15.17668 13.83682 14.42201 0.028387 0.005251 -0.018669
13.09182 13.95427 10.85146 0.007876 0.009040 0.023949
14.18252 16.18566 15.20107 0.022358 0.003287 0.001463
12.54408 16.13217 12.39930 -0.041309 -0.057352 -0.029511
11.74125 11.37021 0.36647 -0.017427 -0.006759 0.006019
2.90130 3.62097 1.94214 0.052391 -0.000531 -0.004184
5.71748 5.27169 3.83727 0.019324 0.003545 -0.002821
0.40539 1.47181 6.83041 0.003118 0.007593 0.007054
4.45405 3.53278 11.69968 0.020059 -0.000887 -0.009589
15.38319 1.95887 15.84144 0.000581 0.022551 0.023632
4.01296 8.37309 1.69347 -0.007295 -0.021505 -0.002325
0.32878 7.94981 16.59779 -0.000017 0.023854 -0.001241
4.87710 9.56062 4.37257 -0.002252 -0.010038 -0.009020
5.58533 11.08705 1.78087 0.015704 0.009556 0.002015
1.62255 4.67509 7.75834 -0.014115 -0.025355 -0.015089
4.37942 6.85586 13.79544 0.010502 0.015241 -0.009007
0.62112 7.07461 9.44420 -0.011704 0.009508 0.000160
2.57335 9.95915 13.00588 -0.030237 -0.009411 0.011143
0.10177 7.48358 13.21275 0.009684 -0.013318 0.007229
3.03408 11.73498 6.70742 0.002854 -0.010992 0.000657
0.95633 13.90036 7.57800 0.013432 0.010554 0.001961
1.39219 11.35028 9.27193 -0.001736 -0.016185 -0.009485
3.54293 13.58845 9.10993 0.005955 0.001958 -0.000406
10.15299 1.35291 4.92984 0.003834 0.022860 0.010963
9.33627 5.98419 3.09169 -0.022124 0.015879 0.008909
10.70915 2.36709 12.64450 0.023154 0.009535 -0.001340
7.34767 1.81554 9.63827 -0.006558 -0.006497 0.013184
6.22020 0.09677 14.60568 0.013395 -0.015943 0.005222
8.39829 10.01545 4.26826 -0.005931 0.005606 0.002789
10.44337 11.92728 6.57857 -0.003850 -0.009103 -0.007610
7.94064 6.92245 6.51474 0.022136 -0.012576 0.000119
7.99101 9.21189 10.11675 -0.002682 0.001612 -0.007513
10.28527 7.46603 12.61483 0.031758 0.012007 -0.000418
12.09839 9.63239 10.42709 0.008315 0.033192 0.017331
6.79324 0.15462 1.68137 -0.002205 0.008124 -0.016165
6.50580 9.10984 15.88610 -0.016512 0.028121 0.005122
9.01435 14.05290 3.74692 0.022999 -0.008395 -0.003794
11.88875 15.57652 5.56717 0.028258 -0.013972 -0.009196
5.82635 13.54677 15.85116 0.026389 0.001980 0.012547
13.04600 2.26278 1.97885 0.037325 0.004055 -0.004198
14.28717 2.17312 5.60400 -0.007620 0.011790 -0.004685
16.35853 7.04960 4.11050 0.023041 0.056013 0.009946
0.39799 4.11320 3.69188 0.033962 -0.006909 -0.054319
14.68835 16.49953 7.48502 -0.022328 -0.005137 0.011982
14.20886 5.96795 0.35266 0.001729 0.020601 -0.047323
11.88378 7.78426 16.14135 -0.003261 0.016433 0.006082
12.32247 8.72611 4.90177 -0.001584 0.004005 -0.008513
12.30531 5.03741 14.89574 -0.011457 -0.046318 -0.002171
15.65665 15.84440 11.55605 -0.024142 0.000865 -0.004229
14.38020 10.10522 0.58758 0.022682 -0.020214 0.006650
3.82685 4.03722 5.37281 -0.000515 -0.009541 0.010054
1.42654 0.44865 11.64467 0.000659 0.004354 0.001054
10.25691 3.50533 2.32580 0.013498 -0.000792 0.013363
6.94884 16.39304 7.85159 0.013999 -0.014655 -0.008614
6.74266 4.20324 14.13464 -0.022613 -0.015533 -0.011913
8.94473 7.89766 16.42839 0.020222 0.003369 -0.005034
6.87869 9.39216 7.04019 0.007330 0.021523 -0.001039
6.31383 13.75404 3.43712 -0.008037 -0.004360 -0.007790
8.25111 11.48078 8.29988 0.023425 -0.006372 0.006730
9.82939 14.53275 13.66843 -0.003627 -0.013071 -0.006905
14.56471 4.37565 13.26259 -0.011832 -0.014230 0.000630
15.66645 9.35784 8.72718 0.020950 0.010056 0.000798
4.09838 3.24888 6.80470 -0.010962 0.014773 -0.004387
4.43175 15.20374 12.02004 -0.014260 0.002184 0.012452
8.57248 16.42962 6.95994 0.029881 -0.011765 -0.008532
10.13137 11.30701 1.30363 0.010354 -0.007369 -0.014575
6.18026 2.93178 7.11136 0.022220 -0.002879 0.012718
4.47180 3.73180 15.85473 -0.016378 -0.023428 0.008945
12.79942 12.11401 3.99334 -0.002261 0.016354 -0.010325
9.65889 14.71071 7.80912 0.000422 0.022915 -0.026128
12.87817 11.77480 13.80817 -0.011277 -0.000925 -0.004160
14.80641 1.71809 12.99904 0.004145 0.010969 0.012346
11.12318 6.77020 7.05836 0.039231 0.015922 -0.008346
14.86477 4.00348 8.68607 0.054795 -0.003745 0.022866
0.19032 16.57134 14.77859 -0.003709 -0.017800 0.002557
16.15672 2.15061 11.99447 -0.011898 -0.017903 -0.002365
0.16350 5.33054 15.55763 -0.005863 -0.008957 0.007089
0.92393 9.48248 2.07610 -0.012133 -0.013268 -0.005830
16.08424 13.05448 10.14432 -0.005731 0.006542 -0.009634
4.27946 11.76965 11.80116 -0.001564 0.021317 -0.001241
2.56640 14.41029 5.17190 -0.012529 0.005921 0.000822
1.52720 0.54727 4.22139 -0.036640 0.004496 -0.002964
1.43467 14.84006 10.78754 -0.002086 -0.005666 -0.005145
9.14422 2.19647 0.52260 0.021681 -0.009856 -0.006681
9.25975 1.90467 7.66519 0.010029 0.002641 0.010820
7.02963 6.95363 0.81630 -0.002901 -0.006946 0.005093
8.17022 8.92141 1.74864 -0.013828 -0.010379 0.011350
7.76179 6.51243 11.92162 -0.014576 0.012268 0.005905
8.48867 9.53034 13.73030 -0.000238 -0.015528 0.004865
11.41711 15.47615 16.59328 0.014874 0.006584 0.002276
8.26028 15.30368 0.28834 -0.013730 -0.008552 0.007848
7.03423 15.88897 4.35672 -0.005357 0.013310 0.000185
10.36096 1.17757 9.78952 -0.026659 0.011155 -0.000988
15.22340 12.12360 16.26755 -0.020327 -0.029580 0.004652
12.69512 14.42185 14.11276 -0.006666 0.000006 0.004067
3.49235 4.51681 1.70490 0.004225 0.001081 -0.013073
5.41281 4.74167 2.92510 -0.020944 -0.006575 0.004055
5.34246 3.55109 12.34813 -0.003415 0.000902 0.008615
0.04919 8.15900 0.87340 0.002501 -0.000442 0.006029
6.59660 10.66902 1.70857 -0.017216 -0.011992 0.007487
0.57676 4.35596 7.65716 0.000078 0.008704 -0.002304
5.19669 6.42307 13.20144 -0.002407 -0.017071 0.013154
0.67874 8.16203 9.58577 0.006970 0.006994 -0.007657
0.49130 7.72701 12.21483 -0.011947 0.004453 -0.004426
2.40569 11.70890 5.80816 -0.015295 0.012342 0.018078
4.04595 14.30399 8.44008 -0.000470 -0.002979 -0.003544
9.35435 2.02409 5.27408 -0.003743 0.000874 0.013648
8.48699 5.50512 3.59701 0.022568 -0.029075 -0.002963
6.21816 0.73256 13.71028 -0.001555 0.016647 0.010092
10.72601 10.86479 6.60099 0.000423 -0.017135 0.006843
11.07415 9.96229 10.65084 0.007417 -0.009586 -0.012861
7.61818 0.80876 1.35127 0.014973 0.000898 0.005108
6.91936 10.00059 16.37496 0.008728 -0.003212 0.006034
12.23837 14.88612 6.34539 -0.006677 0.009090 0.005640
6.36738 12.80143 16.44858 -0.012714 -0.013817 -0.002956
15.37921 15.78121 7.93240 0.006455 0.000359 -0.010006
11.22408 7.38356 0.15959 -0.005335 -0.008805 0.005302
11.40719 4.80016 15.48816 0.017822 0.009910 0.002495
15.04931 0.05741 11.35307 0.006582 -0.008136 -0.003768
14.20921 9.09059 0.96973 -0.002018 0.000666 0.007898
3.12040 2.85516 1.18754 0.011443 -0.008081 -0.018557
6.11833 6.25028 3.53927 0.000786 0.010404 0.006306
4.46316 4.43640 11.07283 -0.020595 0.008001 0.007340
16.11886 8.10885 15.97747 0.017531 -0.015722 -0.001245
5.23383 11.30747 0.76707 -0.011754 -0.004042 0.000951
2.13684 4.41981 6.82092 -0.000728 0.008464 -0.003366
4.79404 7.64347 14.43543 0.007277 0.006425 0.015395
16.24784 6.78273 9.34775 -0.001823 -0.001344 -0.013667
0.42941 6.46434 13.46188 -0.005456 -0.005365 -0.001533
3.24887 10.69129 6.97842 -0.005986 0.000231 0.004885
4.29629 12.89720 9.50499 -0.027747 -0.007081 -0.015706
10.96290 1.97923 4.53572 0.002044 0.009811 0.017317
8.99836 6.33009 2.10536 0.003258 -0.010273 -0.014289
5.52208 15.95231 14.42862 -0.001709 0.001626 0.023903
11.02209 12.42679 5.78935 0.013965 0.014396 -0.002187
12.60907 10.47773 9.94608 0.009700 0.000978 -0.007369
6.40212 0.51803 2.64503 -0.036131 0.021842 0.003925
6.53947 9.28853 14.80440 0.005109 -0.002926 -0.009144
11.39839 14.98216 4.79096 -0.016353 0.011615 0.010838
5.62736 14.41270 16.49758 -0.012931 -0.004805 -0.000415
13.76923 15.97813 7.21802 -0.005231 0.006098 -0.009102
11.26260 8.06565 15.28199 -0.009717 0.001662 -0.012205
12.92984 4.13505 14.89322 -0.005693 0.013920 0.002889
15.16433 14.99346 11.06897 0.002131 0.000179 0.000927
14.35057 10.06722 16.25668 -0.010578 0.009132 -0.005177
3.21998 3.24205 2.92170 0.006443 -0.002173 0.000506
6.51995 4.69145 4.31670 0.014836 -0.006495 0.007552
4.52895 2.65701 11.03863 -0.014912 -0.005765 0.006687
1.09395 8.68197 16.30269 0.003383 -0.015216 -0.000557
5.65005 12.04067 2.32445 -0.002421 -0.008604 0.007106
2.08682 4.10808 8.57283 -0.001148 0.011663 0.002230
3.63476 7.28821 13.11157 -0.007559 0.000770 0.002967
1.00464 6.59375 10.35679 0.015929 -0.013583 -0.010088
0.55401 8.18128 13.92583 -0.005128 0.000747 0.011802
3.99802 12.19097 6.43512 -0.018182 0.011491 0.029717
3.12214 14.16864 9.94172 -0.015412 -0.003032 -0.006456
9.75535 0.75392 4.09438 0.011286 -0.010742 0.018086
9.63571 6.85880 3.68019 -0.000840 -0.000902 0.007911
7.22010 16.34027 14.72206 0.015061 -0.008106 0.009959
9.38035 11.99492 6.31943 -0.016166 0.006839 0.009452
12.59919 9.44609 11.38396 0.017584 0.000087 0.017102
5.45442 9.02498 16.18804 0.005550 -0.003340 0.007471
12.77254 16.04168 5.10904 -0.009280 -0.002241 0.008078
6.49029 13.86023 15.03428 -0.000333 -0.005127 0.000107
14.44395 0.54292 8.28018 0.001690 0.012355 -0.015865
12.33700 8.70485 16.52333 0.003798 0.005209 -0.002843
11.96729 5.22553 13.86700 0.018918 0.021735 0.021408
15.66831 15.65282 12.63715 0.019152 0.004567 -0.008018
15.38593 10.41863 0.89381 0.000305 0.007987 0.006954
7.52399 3.67452 1.61310 -0.005500 0.014954 -0.009579
8.14281 2.03245 13.59488 -0.017096 0.007621 -0.006272
12.85472 8.10679 2.28371 0.010339 -0.018573 0.000707
13.97978 9.75914 7.00899 -0.015680 0.007726 -0.009483
1.15893 0.76987 6.43156 -0.001859 -0.008297 0.024418
15.67071 2.85577 15.26797 0.004249 0.000966 -0.000810
3.32826 7.73443 2.27236 0.001514 0.010941 -0.001185
5.69623 8.82981 4.41238 0.004982 -0.012754 -0.015975
2.29642 9.43106 12.08305 0.004535 -0.003624 -0.006834
0.54182 14.38163 8.47504 -0.020378 -0.009260 -0.020547
0.75470 10.73820 8.61077 -0.007768 -0.006279 0.008883
10.31324 2.84004 11.73823 -0.014058 -0.000726 -0.003364
8.14529 1.56887 10.35831 0.007861 -0.006513 -0.007656
8.04101 9.06369 4.68292 -0.000705 -0.010238 -0.007172
7.27157 6.91904 5.64208 -0.004107 0.008250 0.006062
10.20044 8.26276 11.86641 -0.000526 -0.014555 -0.012540
9.15887 13.10434 3.21216 -0.002396 -0.002923 -0.010080
12.49317 15.59321 1.72792 -0.016739 -0.024826 0.038230
14.14005 2.90498 6.41010 -0.001597 0.010934 0.000353
15.56565 7.69832 3.69266 0.006224 -0.020877 0.018130
1.21466 4.35003 4.39465 0.019365 0.026923 -0.009432
15.03297 5.36944 16.69352 0.004246 -0.020641 0.002103
11.79663 7.80887 5.19801 -0.017263 -0.008650 -0.013203
0.66642 2.45113 6.40146 -0.008788 -0.004642 0.016587
15.08886 2.32421 0.07407 -0.019747 0.002040 -0.006191
4.93429 7.79184 1.53171 -0.006842 0.016068 0.010468
4.01469 9.13157 4.89712 -0.017501 -0.018536 -0.003860
2.55266 9.23803 13.83489 0.005185 -0.004725 0.009453
1.51674 14.69114 7.05356 -0.001388 -0.003014 -0.002386
2.17179 10.68284 9.67805 -0.001257 0.008592 -0.001376
10.97590 3.17733 13.33588 -0.005789 -0.004277 0.007047
6.64286 2.48613 10.15555 -0.004406 0.006624 -0.013254
9.17495 10.40281 4.93872 0.017127 0.012705 -0.002952
7.95862 5.90176 6.92054 0.010197 -0.007012 0.007118
10.03442 7.90561 13.58942 -0.001817 -0.005551 -0.005376
9.83917 14.72850 3.48739 0.000436 -0.004488 -0.004975
12.09833 1.98689 1.49646 -0.009747 -0.007765 -0.017017
14.63397 2.70274 4.70904 0.013427 -0.002921 -0.006142
0.53463 7.13271 3.42188 0.007299 -0.009808 0.014521
0.08061 3.08179 3.91725 -0.017485 -0.017718 -0.016817
14.67794 6.85914 0.79817 -0.011620 0.004213 0.009058
13.39187 8.57345 5.10045 0.007918 -0.001471 -0.006255
10.09997 13.92099 1.29772 -0.000789 -0.008668 0.004618
13.74280 1.41255 1.90616 0.010428 -0.019630 0.005418
11.63900 1.24508 15.36201 0.015211 -0.003357 -0.005793
15.22908 4.98304 5.48826 0.045202 -0.006241 0.015650
13.30487 1.73697 5.37612 -0.001572 -0.001829 -0.001972
15.04579 10.36084 4.46013 -0.008494 0.001213 -0.003249
11.97182 9.53954 5.54865 -0.013284 0.016068 -0.010735
1.15397 12.58378 11.75126 0.023429 0.008635 -0.014946
1.80655 10.71948 13.21294 0.002162 0.000773 0.002567
9.78577 6.36928 8.89199 0.000366 0.025115 -0.002396
11.62080 1.81448 12.39592 -0.007153 -0.005739 0.009220
12.87154 2.46809 3.04542 -0.001926 0.018974 0.027378
9.52088 0.14657 15.43282 -0.004670 0.005959 -0.020999
5.34129 8.77081 12.71725 0.006042 0.003854 0.003988
7.01050 9.69418 10.01060 -0.018134 0.005232 0.001131
8.94591 12.38525 12.17776 0.007166 -0.010643 0.018959
5.65557 10.52806 7.83488 0.004127 0.030966 0.025646
8.75091 9.97914 10.31307 -0.001847 -0.006094 -0.010283
7.94088 8.51838 10.96507 -0.001702 -0.027788 -0.010830
7.92513 11.77539 14.58198 -0.012483 0.014494 0.008063
11.33230 7.13426 12.64196 -0.002115 -0.005614 -0.002042
4.18711 8.56759 6.83035 -0.001121 0.023776 -0.011453
3.55971 8.54957 0.70674 0.000785 0.019629 0.007266
11.73785 3.63526 6.73976 -0.038666 -0.047143 0.018209
8.95166 7.16201 6.16849 0.010001 0.004651 0.009569
10.43872 11.80102 9.38560 -0.001018 -0.018323 -0.001559
9.04814 13.86192 4.83018 -0.011812 -0.001506 -0.007640
13.28046 5.29692 5.80888 -0.015901 0.034322 0.001243
7.56251 10.72699 4.27409 -0.008984 0.012277 -0.013438
5.19392 10.45653 4.92439 -0.001596 0.010108 -0.005521
4.07442 13.01100 3.87446 -0.000890 -0.006800 -0.005191
4.44410 1.25402 2.78589 0.004020 0.008012 -0.009451
3.18190 0.56109 5.86641 0.001642 0.003241 0.005297
14.32456 11.49142 8.67776 0.015587 -0.006129 0.002115
10.12509 8.36899 8.36922 0.016022 0.021132 0.024266
4.91968 14.35997 5.72489 0.010182 0.003490 -0.007355
6.16336 13.57139 6.66666 -0.036893 0.020250 0.003812
11.87405 6.89468 10.17669 0.008631 -0.011897 0.001731
13.62116 12.46676 11.82669 0.006618 0.004563 0.002916
13.24780 11.61180 6.45274 0.000210 -0.004822 -0.013115
12.89575 13.56223 9.95954 -0.009218 -0.017778 -0.037951
0.27204 3.09118 1.19166 -0.002004 -0.024111 -0.012728
2.42964 6.60269 5.06780 -0.011086 -0.002008 0.002320
1.43212 15.02975 13.28177 -0.017796 -0.007320 0.002862
5.13306 13.11526 11.78992 0.010566 -0.011586 -0.002241
13.56604 14.08233 16.39205 0.003320 -0.002160 0.007593
13.19482 0.18065 12.54199 0.051309 0.050511 0.009834
-----------------------------------------------------------------------------------
total drift: 0.081623 0.009604 -0.095311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0957965112 eV
energy without entropy= -2429.1252334482 energy(sigma->0) = -2429.10560882
d Force = 0.7177843E-03[ 0.182E-04, 0.142E-02] d Energy = 0.6975221E-03 0.203E-04
d Force = 0.4213095E+01[ 0.421E+01, 0.422E+01] d Ewald = 0.4213096E+01-0.323E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3303401E-02 (-0.1516155E+00)
number of electron 1276.0000716 magnetization
augmentation part 63.0328918 magnetization
free energy = -0.242909910657E+04 energy without entropy= -0.242912846094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.3005079E-02 (-0.3613506E-02)
number of electron 1276.0000716 magnetization
augmentation part 63.0329361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8662
0.8662
free energy = -0.242910211164E+04 energy without entropy= -0.242913140964E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.3217396E-03 (-0.1008744E-03)
number of electron 1276.0000716 magnetization
augmentation part 63.0331620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
1.1239 1.3141
free energy = -0.242910178990E+04 energy without entropy= -0.242913135299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.8629871E-04 (-0.1021738E-03)
number of electron 1276.0000716 magnetization
augmentation part 63.0319087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
1.9027 1.0208 0.5485
free energy = -0.242910170361E+04 energy without entropy= -0.242913102825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2994046E-04 (-0.4616271E-04)
number of electron 1276.0000716 magnetization
augmentation part 63.0326234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.0978 0.9015 0.9015 0.5122
free energy = -0.242910167367E+04 energy without entropy= -0.242913127225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.1537876E-05 (-0.6434580E-05)
number of electron 1276.0000716 magnetization
augmentation part 63.0326234 magnetization
free energy = -0.242910167213E+04 energy without entropy= -0.242913126366E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4231 2 -89.2055 3 -87.7295 4 -88.6490 5 -88.9759
6 -89.3013 7 -89.2984 8 -88.9118 9 -88.1770 10 -88.9253
11 -88.7800 12 -87.5453 13 -88.5695 14 -88.5646 15 -87.9727
16 -88.4455 17 -89.3425 18 -88.3322 19 -89.4775 20 -89.0728
21 -87.2754 22 -88.6954 23 -87.7455 24 -88.5001 25 -88.9885
26 -88.1593 27 -88.5736 28 -88.0067 29 -88.7074 30 -88.0999
31 -88.1258 32 -88.6372 33 -88.5844 34 -87.7868 35 -87.7644
36 -88.1090 37 -88.5006 38 -88.2796 39 -88.2302 40 -88.4063
41 -88.0416 42 -88.0854 43 -88.7132 44 -89.1570 45 -89.3545
46 -88.6591 47 -87.8660 48 -88.3590 49 -87.8612 50 -88.7544
51 -88.4456 52 -89.1879 53 -89.0131 54 -87.5302 55 -89.0328
56 -88.3325 57 -88.9533 58 -88.4427 59 -88.7592 60 -88.1761
61 -89.2488 62 -89.0270 63 -88.8556 64 -89.1411 65 -89.4131
66 -88.5284 67 -88.7041 68 -88.7824 69 -88.0911 70 -75.1572
71 -75.5603 72 -75.3008 73 -75.0672 74 -75.1317 75 -74.8340
76 -75.1610 77 -75.4552 78 -74.9825 79 -75.3853 80 -75.0136
81 -74.6918 82 -74.7595 83 -75.1872 84 -75.4404 85 -74.9438
86 -75.0422 87 -74.8222 88 -75.2282 89 -75.3093 90 -75.3374
91 -75.0241 92 -75.6945 93 -75.3028 94 -74.9709 95 -75.0981
96 -75.3596 97 -74.3344 98 -75.0381 99 -75.0904 100 -75.4102
101 -75.2289 102 -74.5921 103 -74.6214 104 -75.2022 105 -75.2363
106 -75.3121 107 -74.9253 108 -75.1335 109 -74.9115 110 -75.4456
111 -75.0953 112 -74.7647 113 -74.8775 114 -74.6078 115 -75.1898
116 -74.4952 117 -75.4061 118 -75.0178 119 -74.7489 120 -74.8180
121 -74.7446 122 -75.1834 123 -74.9381 124 -75.5426 125 -74.2684
126 -75.1094 127 -75.0201 128 -74.8474 129 -75.2872 130 -74.9307
131 -74.7671 132 -75.2961 133 -75.1115 134 -75.1458 135 -74.5904
136 -74.6769 137 -74.8699 138 -74.9156 139 -75.1834 140 -75.0814
141 -75.0856 142 -75.3954 143 -75.2048 144 -74.3539 145 -74.9305
146 -75.2170 147 -75.2046 148 -75.2095 149 -75.2125 150 -74.4099
151 -75.0540 152 -75.1229 153 -75.0001 154 -75.1498 155 -74.9996
156 -75.1767 157 -74.6590 158 -75.2300 159 -75.2033 160 -75.1837
161 -75.0870 162 -75.4333 163 -75.3188 164 -75.0319 165 -75.2191
166 -74.9402 167 -74.8616 168 -74.9375 169 -74.7641 170 -74.5907
171 -75.4176 172 -52.2780 173 -52.7805 174 -52.6557 175 -52.6458
176 -52.3424 177 -52.2024 178 -52.3588 179 -52.2745 180 -52.1419
181 -52.6914 182 -52.6833 183 -52.6318 184 -52.6601 185 -52.4910
186 -52.3120 187 -52.2922 188 -52.4279 189 -52.0827 190 -52.3260
191 -52.2133 192 -52.0065 193 -52.5273 194 -52.5514 195 -52.4108
196 -52.3865 197 -52.4046 198 -54.0181 199 -52.4266 200 -52.2539
201 -55.8244 202 -52.3390 203 -52.3143 204 -52.1825 205 -52.3396
206 -53.8128 207 -52.2607 208 -52.5987 209 -52.4144 210 -52.0090
211 -52.1805 212 -51.9388 213 -52.4256 214 -51.9493 215 -52.2182
216 -52.6062 217 -35.5392 218 -34.8351 219 -34.6659 220 -35.2970
221 -35.0078 222 -34.7212 223 -35.2345 224 -35.1554 225 -35.2300
226 -35.0165 227 -35.2842 228 -35.0950 229 -39.5502 230 -38.0693
231 -39.3106 232 -38.5785 233 -38.2121 234 -38.8193 235 -38.9353
236 -37.8464 237 -38.3362 238 -39.3981 239 -38.2067 240 -39.3141
241 -34.8043 242 -35.8177 243 -34.7935 244 -35.2297 245 -34.9324
246 -35.4224 247 -35.3037 248 -39.7264 249 -34.9046 250 -35.1417
251 -34.9238 252 -34.8011 253 -34.8698 254 -34.9103 255 -34.9502
256 -35.1553 257 -38.8256 258 -35.1056 259 -35.0970 260 -35.0249
261 -34.6681 262 -36.1282 263 -36.5468 264 -36.4369 265 -36.2611
266 -36.1042 267 -36.6509 268 -36.4872 269 -36.4526 270 -36.3590
271 -36.0841 272 -35.9959 273 -36.0684 274 -36.1328 275 -36.3268
276 -36.3291 277 -36.1488 278 -37.0622 279 -36.1880 280 -36.1085
281 -36.1722 282 -35.8766 283 -35.7419 284 -35.7393 285 -36.2524
286 -36.4883 287 -36.0730 288 -36.5936 289 -36.4195 290 -36.1961
291 -36.0459 292 -36.7519 293 -36.5682 294 -36.3908 295 -36.3251
296 -36.1034 297 -35.9347 298 -36.0727 299 -36.0559 300 -36.3785
301 -36.2035 302 -36.1975 303 -36.9241 304 -36.1627 305 -36.0104
306 -36.0968 307 -35.8614 308 -35.8110 309 -35.7228 310 -35.9791
311 -36.3381 312 -36.2242 313 -36.5468 314 -36.3984 315 -36.2611
316 -36.0022 317 -36.4902 318 -36.5820 319 -36.4810 320 -36.3656
321 -36.2365 322 -35.8861 323 -36.2298 324 -36.0658 325 -36.3895
326 -36.2194 327 -36.0157 328 -36.2145 329 -36.1949 330 -36.1497
331 -36.0300 332 -35.9140 333 -35.8982 334 -36.0410 335 -36.4278
336 -35.1394 337 -34.7512 338 -34.9842 339 -35.1637 340 -36.9115
341 -36.5255 342 -35.9179 343 -36.2388 344 -36.5189 345 -36.3736
346 -36.4239 347 -35.9449 348 -36.5956 349 -36.3417 350 -36.4088
351 -36.3309 352 -35.9550 353 -39.4616 354 -36.0051 355 -36.7925
356 -36.5232 357 -36.3371 358 -36.1958 359 -36.7350 360 -36.2451
361 -36.0591 362 -36.1179 363 -36.5544 364 -36.3886 365 -36.4628
366 -35.8166 367 -36.6302 368 -36.2914 369 -36.0800 370 -36.2750
371 -36.1705 372 -35.9575 373 -36.1744 374 -36.5856 375 -36.5377
376 -36.3637 377 -36.3677 378 -35.0352 379 -36.1636 380 -37.9872
381 -34.6015 382 -36.1677 383 -35.3829 384 -36.3362 385 -34.9107
386 -36.3873 387 -35.0605 388 -35.8517 389 -36.1974 390 -38.6252
391 -39.2673 392 -36.3366 393 -38.7438 394 -39.2549 395 -36.3270
396 -36.3293 397 -34.9249 398 -36.2696 399 -35.3142 400 -36.0817
401 -34.4902 402 -36.1373 403 -34.7104 404 -36.1628 405 -34.5257
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.002 0.027 0.015
26.519 37.008 0.002 0.020 0.011 0.003 0.037 0.021
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0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.260 0.004 -0.000 7.942
0.002 0.003 7.940 -0.004 0.004 14.815 -0.008 0.008
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0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
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0.078 -0.063 4.513 -0.623 0.279 -1.314 0.327 -0.196
1.202 -0.944 -0.623 4.700 -0.042 0.327 -1.416 0.021
1.118 -0.834 0.279 -0.042 4.875 -0.196 0.019 -1.482
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-0.508 0.361 0.327 -1.416 0.019 -0.142 0.444 -0.011
-0.463 0.314 -0.196 0.021 -1.482 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9155.91767 -9213.47965 -8211.08866 -593.46276 -242.16028 -628.34920
Hartree 10524.51685 10746.89943 11590.94016 -381.10340 -137.21439 -556.63566
E(xc) -5347.59409 -5348.27826 -5348.40387 -0.27444 -0.90671 -0.31493
Local -17240.80084-17406.58746-19276.34598 961.54876 322.92189 1187.23432
n-local -910.16276 -912.68833 -914.11719 -4.48929 4.02830 -2.38885
augment 346.62359 347.36167 349.43173 1.23788 2.00544 1.00490
Kinetic 20565.12105 20563.18475 20572.81919 18.07515 48.30088 -6.56423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5994846 -26.9734700 -40.1502305 1.5319019 -3.0248647 -6.0136539
in kB -7.4199293 -9.2660193 -13.7925455 0.5262442 -1.0391119 -2.0658311
external PRESSURE = -10.1594980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.123E+03 0.863E+02 0.177E+02 0.152E-11 0.171E-11 0.868E-12 -.123E+03 -.863E+02 -.178E+02 0.152E-02 -.106E-01 -.794E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16349 0.82653 15.93177 0.009318 -0.000399 0.006285
3.83570 1.28187 7.95980 -0.026140 0.008199 -0.020911
1.09142 4.07288 1.95203 0.022019 0.041947 0.003893
4.31591 5.42102 5.02739 0.009554 0.018765 -0.011704
0.85116 1.43706 8.63357 0.003716 -0.006035 0.025121
2.91854 1.27639 15.01205 -0.008702 -0.012100 0.010677
0.12902 3.15015 11.11082 -0.013361 -0.011309 0.000575
2.90072 3.39418 12.69101 -0.002954 -0.009144 -0.011945
0.96076 6.20764 16.46381 -0.001907 0.031814 -0.038839
4.49800 7.30831 7.53138 0.007485 0.000696 -0.004228
1.39641 10.84575 2.37556 -0.018007 -0.006311 -0.000036
4.37103 9.95719 2.62349 0.015574 -0.001956 0.009922
1.68853 6.49510 8.05081 -0.012214 -0.021860 -0.000024
3.53231 5.55107 14.80336 0.006261 0.011992 -0.015944
0.33265 12.00225 10.64861 0.002082 0.012644 0.011035
4.24256 10.74834 12.89552 -0.005214 -0.016423 0.001206
1.66087 12.86161 16.75402 -0.004435 0.002848 0.016446
3.93109 14.28969 4.60562 0.003217 -0.001929 0.001290
1.18488 15.70913 1.42986 -0.004057 0.020898 0.009961
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11.02275 12.42743 5.79022 0.005064 0.005843 -0.003773
12.60977 10.47768 9.94560 0.014405 0.016061 -0.006946
6.39970 0.51953 2.64413 -0.016596 0.003505 -0.016715
6.53969 9.28833 14.80494 0.003888 0.001086 -0.020280
11.39704 14.98312 4.79228 -0.015093 0.001534 -0.002910
5.62655 14.41234 16.49713 -0.008474 -0.001242 0.008068
13.76885 15.97856 7.21754 -0.015372 -0.000103 -0.008978
11.26171 8.06597 15.28199 0.000016 -0.001766 -0.005337
12.92978 4.13530 14.89342 0.012439 -0.020108 0.000411
15.16423 14.99289 11.06916 0.000667 0.001448 -0.001266
14.34996 10.06773 16.25743 -0.007628 0.006049 -0.012648
3.22039 3.24215 2.92078 0.012150 -0.005170 0.009612
6.52091 4.69124 4.31669 0.006010 -0.000989 0.004089
4.52795 2.65668 11.03939 -0.012133 -0.008010 -0.000197
1.09458 8.68164 16.30261 0.005584 -0.010595 -0.002057
5.64981 12.04038 2.32474 -0.000211 -0.008410 0.009361
2.08693 4.10872 8.57261 -0.004815 0.009584 0.001555
3.63437 7.28824 13.11225 -0.002533 0.002509 -0.001185
1.00552 6.59307 10.35529 0.013837 -0.012520 -0.003995
0.55358 8.18125 13.92628 -0.008557 -0.008268 0.006071
3.99715 12.19218 6.43734 -0.019527 0.007215 0.025448
3.12105 14.16848 9.94080 -0.011231 -0.003266 -0.003258
9.75618 0.75312 4.09618 0.013394 -0.003422 0.017967
9.63540 6.85855 3.68020 -0.002456 0.007605 0.015045
7.22106 16.33969 14.72258 0.007705 -0.005602 0.008571
9.37947 11.99534 6.32023 0.002778 0.004879 0.008842
12.60016 9.44586 11.38380 0.021329 0.004758 0.035372
5.45428 9.02488 16.18833 0.007413 -0.000796 0.008691
12.77250 16.04182 5.10949 0.005854 0.002427 -0.002177
6.49044 13.85989 15.03490 0.007505 -0.001637 -0.010005
14.44399 0.54396 8.27863 -0.004595 0.017583 0.004610
12.33717 8.70564 16.52311 -0.002628 -0.013091 -0.008676
11.96862 5.22707 13.86894 0.003094 0.020836 -0.021999
15.66973 15.65314 12.63606 0.013391 0.001837 0.010379
15.38614 10.41923 0.89404 0.000278 0.003820 0.007276
7.52351 3.67539 1.61186 0.001849 0.011146 -0.017636
8.14259 2.03251 13.59449 -0.016506 0.006311 -0.004148
12.85513 8.10602 2.28446 0.008310 -0.015358 -0.001468
13.97882 9.75915 7.00907 -0.012744 0.005266 -0.010121
1.15869 0.76941 6.43356 0.003077 -0.010807 0.017741
15.67107 2.85602 15.26843 0.004008 -0.000182 -0.001070
3.32783 7.73499 2.27229 -0.004308 0.001562 0.004926
5.69652 8.82901 4.41141 -0.010183 0.000425 -0.015442
2.29688 9.43076 12.08338 -0.000249 -0.003684 -0.009665
0.54059 14.38097 8.47307 -0.027902 0.003820 0.004823
0.75424 10.73777 8.61183 -0.016405 -0.017677 -0.004281
10.31222 2.83969 11.73893 -0.008122 0.001590 -0.009379
8.14549 1.56877 10.35696 0.017883 -0.011590 0.010601
8.04119 9.06335 4.68204 0.002578 0.004268 -0.007146
7.27131 6.91970 5.64329 0.004144 0.003320 0.002943
10.20029 8.26167 11.86596 0.003531 -0.003762 -0.020460
9.15877 13.10369 3.21166 -0.002005 0.005283 -0.008026
12.49278 15.59312 1.72927 0.009747 0.036609 -0.016635
14.13979 2.90621 6.40974 0.000998 -0.004050 -0.011800
15.56642 7.69704 3.69423 -0.018996 0.007715 -0.002127
1.21536 4.35144 4.39263 0.004350 0.019817 -0.016385
15.03262 5.36860 16.69411 0.013663 -0.022377 -0.004393
11.79567 7.80844 5.19692 -0.006474 0.011768 -0.016421
0.66572 2.45071 6.40291 -0.005359 0.004296 0.008964
15.08716 2.32470 0.07338 -0.019841 0.007269 0.012674
4.93447 7.79262 1.53237 -0.006091 0.010212 0.007010
4.01381 9.13037 4.89642 0.000348 -0.009255 -0.011757
2.55297 9.23753 13.83505 0.001885 -0.002756 0.011848
1.51680 14.69126 7.05376 0.006052 0.004664 -0.009571
2.17177 10.68316 9.67782 0.004998 0.003472 0.002269
10.97564 3.17735 13.33623 -0.002294 -0.001199 0.008339
6.64294 2.48617 10.15411 -0.015274 0.014308 0.000501
9.17567 10.40340 4.93779 0.008488 0.010453 -0.003237
7.95959 5.90111 6.92083 0.007986 0.008360 0.002518
10.03440 7.90536 13.58841 -0.000939 0.003007 0.010568
9.83973 14.72855 3.48715 -0.005376 -0.010776 -0.004214
12.09760 1.98634 1.49638 0.030662 0.002334 -0.004684
14.63491 2.70278 4.70894 0.008144 -0.011963 0.003734
0.53454 7.13222 3.42382 0.044538 -0.000375 -0.019887
0.08000 3.08200 3.91547 -0.008385 0.012388 -0.018536
14.67670 6.85880 0.79797 -0.006137 0.010066 0.006468
13.39205 8.57332 5.09976 -0.010984 0.001996 -0.006674
10.09981 13.92049 1.29758 -0.001127 -0.003146 0.000291
13.74413 1.41102 1.90734 -0.009868 0.008752 0.003097
11.63939 1.24454 15.36151 -0.000039 -0.007442 -0.008774
15.23263 4.98255 5.49103 0.055289 0.007638 -0.041887
13.30407 1.73685 5.37587 0.026577 0.009834 0.003092
15.04563 10.36163 4.46016 -0.011639 -0.001497 -0.004640
11.97097 9.54052 5.54726 -0.008386 0.004955 -0.012923
1.15537 12.58400 11.74951 0.021854 0.010534 -0.012410
1.80623 10.71991 13.21319 0.002598 -0.006633 0.002478
9.78566 6.37022 8.89265 0.000350 0.019098 -0.001773
11.62080 1.81380 12.39660 -0.005798 -0.001542 0.005023
12.87182 2.46907 3.04549 0.003766 0.010871 0.004560
9.52011 0.14652 15.43168 -0.007877 -0.005391 -0.007679
5.34169 8.77129 12.71754 0.004879 0.000275 0.004739
7.00900 9.69441 10.01065 0.010478 -0.008965 0.000560
8.94631 12.38474 12.17919 -0.000882 0.011333 0.006110
5.65582 10.52892 7.83540 -0.002039 -0.009282 -0.009424
8.75117 9.97859 10.31243 -0.014699 -0.011108 -0.008875
7.94101 8.51655 10.96349 -0.004255 -0.011315 -0.018836
7.92492 11.77599 14.58192 -0.006476 0.009149 0.004027
11.33301 7.13372 12.64191 -0.001195 -0.005239 -0.002589
4.18742 8.56845 6.83033 -0.001760 0.021861 -0.014075
3.55972 8.55107 0.70792 -0.005540 0.016726 -0.013344
11.73483 3.63416 6.73893 -0.030694 -0.037978 0.016848
8.95297 7.16208 6.16929 -0.003111 0.003791 0.009590
10.43879 11.80033 9.38430 0.002374 -0.015430 -0.001653
9.04729 13.86177 4.82919 -0.007811 -0.003867 0.003978
13.27899 5.29938 5.80875 -0.046861 0.024595 0.006642
7.56210 10.72771 4.27317 0.000938 0.003200 -0.009841
5.19371 10.45670 4.92347 -0.008765 -0.008799 -0.012340
4.07438 13.01102 3.87465 -0.002589 -0.007942 -0.006456
4.44384 1.25386 2.78541 -0.002575 0.003601 -0.007126
3.18217 0.56158 5.86693 -0.006702 0.003922 -0.010149
14.32548 11.49130 8.67735 0.012001 -0.000715 -0.003105
10.12542 8.37062 8.37101 0.006724 0.020783 0.020381
4.91998 14.36015 5.72375 0.012162 0.002332 -0.000660
6.16263 13.57188 6.66744 0.027131 -0.013752 0.024147
11.87464 6.89448 10.17609 0.009839 -0.000026 -0.006241
13.62166 12.46668 11.82722 0.003273 -0.002370 0.007583
13.24801 11.61179 6.45239 0.000995 -0.003494 -0.012414
12.89538 13.56194 9.95871 -0.003083 -0.000716 -0.003005
0.27327 3.09107 1.19196 -0.012292 -0.034774 -0.028327
2.42886 6.60233 5.06741 -0.006166 -0.001878 -0.001638
1.43191 15.02962 13.28194 -0.020938 -0.008207 0.002396
5.13389 13.11472 11.78996 0.015364 -0.000120 -0.002261
13.56628 14.08209 16.39208 0.005672 0.001724 0.000727
13.19623 0.18195 12.54271 -0.013956 -0.020856 -0.002675
-----------------------------------------------------------------------------------
total drift: 0.074820 0.012743 -0.096986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1016721279 eV
energy without entropy= -2429.1312636608 energy(sigma->0) = -2429.11153597
d Force = 0.5859901E-02[ 0.192E-02, 0.980E-02] d Energy = 0.5875617E-02-0.157E-04
d Force =-0.3818398E+01[-0.382E+01,-0.381E+01] d Ewald =-0.3818390E+01-0.778E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005876 1 .order -0.005860 -0.009800 -0.001920
(g-gl).g = 0.139E-01 g.g = 0.138E-01 gl.gl = 0.227E-01
g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho =-0.977E-04
gamma = 0.61117
trial = 0.71371
opt step = 0.88765 (harmonic = 0.88765) maximal distance =0.00441776
next E = -2429.101890 (d E = -0.00609)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.6960661E-04 (-0.9006156E-02)
number of electron 1276.0000709 magnetization
augmentation part 63.0323674 magnetization
free energy = -0.242910174327E+04 energy without entropy= -0.242913131283E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1893722E-03 (-0.2209427E-03)
number of electron 1276.0000709 magnetization
augmentation part 63.0323937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
0.8986
free energy = -0.242910193264E+04 energy without entropy= -0.242913150267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) : 0.1805945E-04 (-0.5028819E-05)
number of electron 1276.0000709 magnetization
augmentation part 63.0324184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
1.0265 1.6710
free energy = -0.242910191459E+04 energy without entropy= -0.242913153879E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.3894529E-05 (-0.6435195E-05)
number of electron 1276.0000709 magnetization
augmentation part 63.0324184 magnetization
free energy = -0.242910191069E+04 energy without entropy= -0.242913149005E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4226 2 -89.2043 3 -87.7305 4 -88.6488 5 -88.9747
6 -89.3018 7 -89.2974 8 -88.9116 9 -88.1764 10 -88.9250
11 -88.7794 12 -87.5453 13 -88.5686 14 -88.5651 15 -87.9728
16 -88.4453 17 -89.3412 18 -88.3329 19 -89.4762 20 -89.0723
21 -87.2753 22 -88.6957 23 -87.7450 24 -88.5015 25 -88.9888
26 -88.1596 27 -88.5733 28 -88.0078 29 -88.7066 30 -88.0996
31 -88.1257 32 -88.6356 33 -88.5851 34 -87.7876 35 -87.7655
36 -88.1104 37 -88.4996 38 -88.2794 39 -88.2308 40 -88.4052
41 -88.0402 42 -88.0857 43 -88.7130 44 -89.1560 45 -89.3539
46 -88.6583 47 -87.8643 48 -88.3599 49 -87.8620 50 -88.7526
51 -88.4463 52 -89.1845 53 -89.0131 54 -87.5301 55 -89.0329
56 -88.3338 57 -88.9535 58 -88.4432 59 -88.7601 60 -88.1759
61 -89.2496 62 -89.0264 63 -88.8573 64 -89.1409 65 -89.4110
66 -88.5294 67 -88.7028 68 -88.7796 69 -88.0909 70 -75.1568
71 -75.5596 72 -75.3004 73 -75.0679 74 -75.1291 75 -74.8335
76 -75.1613 77 -75.4542 78 -74.9835 79 -75.3851 80 -75.0131
81 -74.6926 82 -74.7600 83 -75.1877 84 -75.4406 85 -74.9441
86 -75.0418 87 -74.8230 88 -75.2278 89 -75.3091 90 -75.3367
91 -75.0238 92 -75.6944 93 -75.3026 94 -74.9718 95 -75.0993
96 -75.3594 97 -74.3350 98 -75.0386 99 -75.0896 100 -75.4101
101 -75.2290 102 -74.5929 103 -74.6235 104 -75.2033 105 -75.2360
106 -75.3117 107 -74.9243 108 -75.1301 109 -74.9100 110 -75.4469
111 -75.0956 112 -74.7657 113 -74.8796 114 -74.6088 115 -75.1898
116 -74.4958 117 -75.4046 118 -75.0169 119 -74.7492 120 -74.8186
121 -74.7465 122 -75.1830 123 -74.9387 124 -75.5424 125 -74.2682
126 -75.1106 127 -75.0192 128 -74.8472 129 -75.2863 130 -74.9303
131 -74.7645 132 -75.2956 133 -75.1100 134 -75.1444 135 -74.5859
136 -74.6777 137 -74.8702 138 -74.9133 139 -75.1843 140 -75.0789
141 -75.0865 142 -75.3957 143 -75.2023 144 -74.3542 145 -74.9303
146 -75.2161 147 -75.2068 148 -75.2096 149 -75.2136 150 -74.4124
151 -75.0541 152 -75.1239 153 -75.0006 154 -75.1493 155 -75.0003
156 -75.1767 157 -74.6599 158 -75.2308 159 -75.2037 160 -75.1833
161 -75.0857 162 -75.4320 163 -75.3174 164 -75.0337 165 -75.2193
166 -74.9404 167 -74.8610 168 -74.9352 169 -74.7646 170 -74.5901
171 -75.4173 172 -52.2792 173 -52.7802 174 -52.6547 175 -52.6456
176 -52.3422 177 -52.2027 178 -52.3580 179 -52.2751 180 -52.1424
181 -52.6903 182 -52.6834 183 -52.6320 184 -52.6599 185 -52.4910
186 -52.3118 187 -52.2930 188 -52.4280 189 -52.0822 190 -52.3261
191 -52.2142 192 -52.0056 193 -52.5268 194 -52.5521 195 -52.4116
196 -52.3862 197 -52.4037 198 -54.0174 199 -52.4266 200 -52.2533
201 -55.8245 202 -52.3395 203 -52.3141 204 -52.1821 205 -52.3395
206 -53.8121 207 -52.2597 208 -52.5991 209 -52.4151 210 -52.0083
211 -52.1812 212 -51.9392 213 -52.4274 214 -51.9493 215 -52.2172
216 -52.6060 217 -35.5397 218 -34.8355 219 -34.6679 220 -35.2973
221 -35.0075 222 -34.7230 223 -35.2354 224 -35.1565 225 -35.2288
226 -35.0170 227 -35.2845 228 -35.0947 229 -39.5471 230 -38.0721
231 -39.3152 232 -38.5767 233 -38.2148 234 -38.8182 235 -38.9393
236 -37.8420 237 -38.3354 238 -39.3981 239 -38.2036 240 -39.3072
241 -34.8043 242 -35.8174 243 -34.7944 244 -35.2283 245 -34.9327
246 -35.4231 247 -35.3053 248 -39.7231 249 -34.9056 250 -35.1417
251 -34.9243 252 -34.8024 253 -34.8718 254 -34.9119 255 -34.9508
256 -35.1547 257 -38.8227 258 -35.1056 259 -35.0972 260 -35.0236
261 -34.6683 262 -36.1298 263 -36.5463 264 -36.4374 265 -36.2611
266 -36.1050 267 -36.6497 268 -36.4875 269 -36.4526 270 -36.3589
271 -36.0850 272 -35.9955 273 -36.0681 274 -36.1355 275 -36.3278
276 -36.3278 277 -36.1491 278 -37.0609 279 -36.1889 280 -36.1100
281 -36.1730 282 -35.8768 283 -35.7411 284 -35.7420 285 -36.2515
286 -36.4884 287 -36.0747 288 -36.5928 289 -36.4197 290 -36.1960
291 -36.0468 292 -36.7516 293 -36.5681 294 -36.3911 295 -36.3249
296 -36.1035 297 -35.9342 298 -36.0723 299 -36.0590 300 -36.3794
301 -36.2026 302 -36.1980 303 -36.9218 304 -36.1638 305 -36.0110
306 -36.0973 307 -35.8621 308 -35.8101 309 -35.7261 310 -35.9782
311 -36.3381 312 -36.2258 313 -36.5457 314 -36.3986 315 -36.2608
316 -36.0029 317 -36.4886 318 -36.5820 319 -36.4815 320 -36.3648
321 -36.2365 322 -35.8854 323 -36.2292 324 -36.0680 325 -36.3904
326 -36.2181 327 -36.0164 328 -36.2152 329 -36.1960 330 -36.1507
331 -36.0307 332 -35.9130 333 -35.9015 334 -36.0410 335 -36.4276
336 -35.1377 337 -34.7513 338 -34.9856 339 -35.1644 340 -36.9113
341 -36.5253 342 -35.9194 343 -36.2381 344 -36.5187 345 -36.3764
346 -36.4256 347 -35.9439 348 -36.5969 349 -36.3417 350 -36.4074
351 -36.3316 352 -35.9544 353 -39.4657 354 -36.0024 355 -36.7966
356 -36.5224 357 -36.3388 358 -36.1969 359 -36.7349 360 -36.2459
361 -36.0602 362 -36.1170 363 -36.5541 364 -36.3907 365 -36.4638
366 -35.8159 367 -36.6313 368 -36.2918 369 -36.0780 370 -36.2761
371 -36.1698 372 -35.9548 373 -36.1720 374 -36.5902 375 -36.5358
376 -36.3647 377 -36.3684 378 -35.0338 379 -36.1623 380 -37.9885
381 -34.5974 382 -36.1645 383 -35.3841 384 -36.3372 385 -34.9105
386 -36.3866 387 -35.0595 388 -35.8509 389 -36.1959 390 -38.6260
391 -39.2671 392 -36.3342 393 -38.7457 394 -39.2573 395 -36.3254
396 -36.3274 397 -34.9252 398 -36.2701 399 -35.3148 400 -36.0836
401 -34.4905 402 -36.1356 403 -34.7079 404 -36.1631 405 -34.5257
406 -36.2747 407 -36.1474 408 -35.2568 409 -35.5552 410 -38.8209
411 -35.1768 412 -38.6673 413 -35.5569 414 -39.2568 415 -34.8530
416 -38.7214 417 -35.1739 418 -38.6089 419 -34.6157 420 -39.0537
421 -35.0220 422 -39.3046 423 -34.7581 424 -38.2953
E-fermi : -0.4879 XC(G=0): -7.8359 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0950 2.00000
2 -20.5965 2.00000
3 -20.4712 2.00000
4 -20.4226 2.00000
5 -20.4025 2.00000
6 -20.3464 2.00000
7 -20.2907 2.00000
8 -20.2725 2.00000
9 -20.2631 2.00000
10 -20.2016 2.00000
11 -20.1345 2.00000
12 -20.1189 2.00000
13 -20.1146 2.00000
14 -20.0541 2.00000
15 -20.0333 2.00000
16 -19.9936 2.00000
17 -19.8854 2.00000
18 -19.8722 2.00000
19 -19.8491 2.00000
20 -19.8103 2.00000
21 -19.7930 2.00000
22 -19.7797 2.00000
23 -19.7413 2.00000
24 -19.7282 2.00000
25 -19.7113 2.00000
26 -19.6932 2.00000
27 -19.6447 2.00000
28 -19.6192 2.00000
29 -19.6045 2.00000
30 -19.5909 2.00000
31 -19.5832 2.00000
32 -19.5619 2.00000
33 -19.5572 2.00000
34 -19.5303 2.00000
35 -19.5077 2.00000
36 -19.5030 2.00000
37 -19.4598 2.00000
38 -19.4558 2.00000
39 -19.4063 2.00000
40 -19.3993 2.00000
41 -19.3615 2.00000
42 -19.3560 2.00000
43 -19.3340 2.00000
44 -19.3090 2.00000
45 -19.3037 2.00000
46 -19.2810 2.00000
47 -19.2355 2.00000
48 -19.2313 2.00000
49 -19.2183 2.00000
50 -19.2079 2.00000
51 -19.1938 2.00000
52 -19.1867 2.00000
53 -19.1602 2.00000
54 -19.1408 2.00000
55 -19.1199 2.00000
56 -19.0966 2.00000
57 -19.0691 2.00000
58 -19.0504 2.00000
59 -19.0410 2.00000
60 -19.0192 2.00000
61 -19.0031 2.00000
62 -18.9911 2.00000
63 -18.9884 2.00000
64 -18.9868 2.00000
65 -18.9789 2.00000
66 -18.9701 2.00000
67 -18.9592 2.00000
68 -18.9515 2.00000
69 -18.9303 2.00000
70 -18.9006 2.00000
71 -18.8905 2.00000
72 -18.8864 2.00000
73 -18.8472 2.00000
74 -18.8334 2.00000
75 -18.8274 2.00000
76 -18.8164 2.00000
77 -18.8080 2.00000
78 -18.8038 2.00000
79 -18.7929 2.00000
80 -18.7884 2.00000
81 -18.7744 2.00000
82 -18.7458 2.00000
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839 8.2285 0.00000
840 8.2507 0.00000
841 8.2589 0.00000
842 8.2641 0.00000
843 8.2753 0.00000
844 8.2936 0.00000
845 8.2955 0.00000
846 8.3158 0.00000
847 8.3421 0.00000
848 8.3458 0.00000
849 8.3563 0.00000
850 8.3817 0.00000
851 8.4003 0.00000
852 8.4096 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.002 0.027 0.015
26.519 37.008 0.002 0.020 0.011 0.003 0.037 0.021
0.001 0.002 4.258 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.942
0.002 0.003 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
9.712 -4.723 0.077 1.203 1.118 -0.042 -0.508 -0.463
-4.723 2.462 -0.063 -0.944 -0.834 0.033 0.361 0.314
0.077 -0.063 4.514 -0.623 0.280 -1.314 0.327 -0.196
1.203 -0.944 -0.623 4.701 -0.042 0.327 -1.416 0.021
1.118 -0.834 0.280 -0.042 4.874 -0.196 0.020 -1.481
-0.042 0.033 -1.314 0.327 -0.196 0.403 -0.142 0.092
-0.508 0.361 0.327 -1.416 0.020 -0.142 0.444 -0.011
-0.463 0.314 -0.196 0.021 -1.481 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9154.81882 -9213.31634 -8211.41884 -593.57569 -242.00841 -628.11472
Hartree 10525.43796 10746.95165 11590.84895 -381.17631 -137.12576 -556.56667
E(xc) -5347.60306 -5348.29052 -5348.42497 -0.27451 -0.90703 -0.31445
Local -17242.81020-17406.80457-19276.01061 961.73770 322.65482 1186.97126
n-local -910.12069 -912.60878 -914.05725 -4.48040 4.03244 -2.37287
augment 346.61167 347.34945 349.42787 1.23575 2.00436 1.00294
Kinetic 20564.97127 20563.10113 20573.22202 18.06186 48.31299 -6.59932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7174843 -27.0035941 -39.7984485 1.5284079 -3.0366062 -5.9938257
in kB -7.4604650 -9.2763677 -13.6717001 0.5250440 -1.0431454 -2.0590196
external PRESSURE = -10.1361776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.124E+03 0.861E+02 0.177E+02 -.902E-12 0.116E-11 -.129E-12 -.123E+03 -.861E+02 -.178E+02 -.134E-01 -.137E-01 -.825E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16359 0.82652 15.93192 0.008627 0.002318 0.005351
3.83592 1.28173 7.95966 -0.038628 0.015765 -0.017562
1.09162 4.07280 1.95167 0.025148 0.048940 0.008143
4.31582 5.42107 5.02749 0.013821 0.017964 -0.017422
0.85103 1.43701 8.63365 0.010847 -0.002822 0.027064
2.91878 1.27633 15.01195 -0.017562 -0.006925 0.013469
0.12907 3.15018 11.11099 -0.017091 -0.013333 -0.003232
2.90070 3.39439 12.69115 -0.003184 -0.015219 -0.019634
0.96085 6.20753 16.46378 -0.005036 0.039220 -0.040156
4.49788 7.30833 7.53110 0.010143 -0.000862 -0.003502
1.39653 10.84577 2.37561 -0.024646 -0.009888 -0.002203
4.37097 9.95705 2.62344 0.015384 0.001161 0.010820
1.68841 6.49529 8.05064 -0.011789 -0.030284 0.001513
3.53224 5.55103 14.80330 0.004805 0.017900 -0.019967
0.33263 12.00228 10.64849 0.002800 0.014236 0.012548
4.24259 10.74847 12.89561 -0.008713 -0.023184 -0.001179
1.66085 12.86157 16.75414 -0.009273 0.007103 0.018429
3.93094 14.28968 4.60562 0.005518 0.000644 -0.001773
1.18472 15.70899 1.42996 -0.002070 0.024563 0.012372
3.44429 0.21266 3.03416 -0.005841 0.007870 0.026425
2.23471 12.63735 8.16212 0.011121 -0.014242 0.017141
4.26475 12.84951 15.16489 0.015647 -0.014815 0.007116
0.67119 16.10639 10.86783 -0.016893 0.010757 0.012165
2.85899 15.24752 13.58887 0.014541 0.007373 -0.008612
5.74981 1.06558 16.10140 0.005855 -0.002838 0.009262
10.74014 0.17313 6.24155 0.015999 0.003127 0.008824
7.99796 3.11518 0.31742 0.000896 0.022307 0.014231
10.72533 4.77506 2.95390 -0.006031 0.002816 0.024995
6.47118 0.25922 9.16101 -0.010979 -0.007778 -0.029465
9.42458 1.30181 13.41429 0.027220 0.002802 0.024959
8.15141 2.71081 8.20969 -0.006190 0.010788 0.009506
9.91986 5.03686 9.45837 0.024650 -0.030298 -0.007484
7.82805 5.00623 14.71707 0.015578 -0.003105 -0.009450
11.87027 4.84355 5.90113 0.022681 -0.029911 -0.037963
7.49393 7.59299 16.31094 -0.007754 0.007350 -0.005006
9.08844 9.76044 2.56915 -0.009489 0.002520 0.004642
7.25972 8.12039 7.73230 0.027420 -0.021887 0.019539
9.13907 6.05244 12.27750 0.022621 0.004633 -0.003066
8.94846 10.92096 13.92671 0.024899 0.005812 0.003928
10.31008 14.49473 16.72321 -0.004764 -0.002329 0.024109
10.72628 12.70283 8.24555 -0.003733 -0.034900 0.000400
7.36840 14.80430 3.38564 0.014617 0.019061 -0.023028
6.99858 12.24628 8.35032 -0.020127 -0.015558 0.013207
11.34929 11.81537 15.58323 -0.025421 0.009490 0.006514
6.87577 14.26953 10.85637 -0.018488 -0.002021 -0.011064
9.46255 15.08563 12.35676 0.007893 0.008428 -0.011304
15.45313 0.82863 6.13839 -0.032173 0.020074 -0.016801
13.52301 4.95962 1.73910 0.006454 0.004201 -0.001527
15.69959 5.29834 4.10842 -0.040454 -0.038580 0.112085
11.66792 0.94848 9.14451 0.021959 -0.011483 0.027528
13.94201 1.11649 15.03462 0.005552 0.029207 -0.013078
12.83086 3.77536 9.59642 -0.021953 -0.009646 0.016063
14.51784 4.95395 11.90545 -0.028471 -0.026604 -0.014105
13.15457 6.51176 15.65739 -0.018868 0.033004 0.006701
0.08019 7.83122 5.73570 0.015472 0.012390 0.003205
12.07212 9.05676 3.11000 0.022170 0.009745 -0.001888
16.41378 10.71947 4.89812 0.017488 -0.027526 -0.021798
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13.97859 9.75916 7.00909 -0.012029 0.004662 -0.010301
1.15863 0.76930 6.43405 0.004168 -0.011328 0.016192
15.67116 2.85608 15.26854 0.003967 -0.000358 -0.001206
3.32772 7.73513 2.27227 -0.005544 -0.000537 0.006243
5.69659 8.82882 4.41117 -0.013687 0.003442 -0.015301
2.29699 9.43069 12.08346 -0.001424 -0.003760 -0.010444
0.54029 14.38081 8.47259 -0.029678 0.006959 0.010782
0.75412 10.73767 8.61209 -0.018336 -0.020286 -0.007226
10.31197 2.83960 11.73910 -0.006702 0.002169 -0.010901
8.14554 1.56875 10.35664 0.020058 -0.012783 0.014757
8.04124 9.06327 4.68182 0.003286 0.007563 -0.007069
7.27125 6.91986 5.64359 0.006022 0.002133 0.002066
10.20026 8.26140 11.86586 0.004515 -0.001240 -0.022316
9.15875 13.10353 3.21154 -0.001882 0.007270 -0.007536
12.49269 15.59310 1.72960 0.016282 0.051671 -0.030172
14.13973 2.90651 6.40965 0.001560 -0.007419 -0.014513
15.56660 7.69673 3.69461 -0.024612 0.014273 -0.006833
1.21553 4.35178 4.39214 0.001074 0.018279 -0.017829
15.03253 5.36839 16.69426 0.015647 -0.022617 -0.005877
11.79544 7.80833 5.19665 -0.004134 0.016182 -0.017038
0.66555 2.45061 6.40326 -0.004574 0.006348 0.007174
15.08675 2.32482 0.07321 -0.019887 0.008532 0.017217
4.93452 7.79281 1.53253 -0.006011 0.008846 0.006183
4.01360 9.13007 4.89625 0.004595 -0.007060 -0.013658
2.55304 9.23741 13.83509 0.001060 -0.002281 0.012411
1.51682 14.69129 7.05380 0.007671 0.006311 -0.011160
2.17176 10.68324 9.67777 0.006359 0.002345 0.003049
10.97558 3.17735 13.33632 -0.001463 -0.000474 0.008624
6.64297 2.48618 10.15375 -0.017716 0.015960 0.003677
9.17585 10.40355 4.93756 0.006509 0.009997 -0.003231
7.95983 5.90095 6.92090 0.007414 0.012201 0.001383
10.03439 7.90530 13.58817 -0.000725 0.005102 0.014430
9.83987 14.72857 3.48709 -0.006690 -0.012249 -0.004089
12.09743 1.98621 1.49636 0.038206 0.003991 -0.002911
14.63514 2.70278 4.70892 0.007003 -0.013968 0.005756
0.53452 7.13210 3.42429 0.052813 0.002069 -0.027694
0.07985 3.08205 3.91504 -0.006466 0.019309 -0.018785
14.67640 6.85872 0.79792 -0.004946 0.011361 0.005700
13.39209 8.57329 5.09959 -0.014985 0.002755 -0.006728
10.09978 13.92037 1.29755 -0.001203 -0.001841 -0.000749
13.74445 1.41065 1.90763 -0.013977 0.014165 0.002066
11.63948 1.24441 15.36139 -0.003964 -0.008547 -0.009614
15.23350 4.98243 5.49171 0.058495 0.011384 -0.056980
13.30388 1.73682 5.37581 0.032999 0.012446 0.004221
15.04560 10.36182 4.46016 -0.012457 -0.002168 -0.004970
11.97076 9.54076 5.54692 -0.007374 0.002661 -0.013197
1.15571 12.58405 11.74908 0.021490 0.010971 -0.011849
1.80616 10.72001 13.21325 0.002667 -0.008426 0.002464
9.78563 6.37045 8.89281 0.000320 0.017661 -0.001573
11.62080 1.81364 12.39676 -0.005473 -0.000571 0.003991
12.87189 2.46930 3.04551 0.004590 0.009092 0.000528
9.51993 0.14651 15.43141 -0.008642 -0.008150 -0.004464
5.34179 8.77141 12.71761 0.004571 -0.000660 0.004881
7.00864 9.69447 10.01066 0.017082 -0.012280 0.000358
8.94641 12.38462 12.17954 -0.002880 0.016868 0.002911
5.65589 10.52913 7.83553 -0.003421 -0.018976 -0.017899
8.75123 9.97845 10.31227 -0.017521 -0.012033 -0.008460
7.94104 8.51611 10.96311 -0.004912 -0.007590 -0.020458
7.92487 11.77614 14.58191 -0.005073 0.007848 0.003088
11.33319 7.13359 12.64189 -0.001181 -0.005114 -0.002762
4.18750 8.56866 6.83033 -0.001954 0.021428 -0.014736
3.55972 8.55143 0.70821 -0.007013 0.016016 -0.018175
11.73410 3.63389 6.73873 -0.029044 -0.034834 0.015687
8.95329 7.16210 6.16948 -0.006597 0.003612 0.009675
10.43881 11.80016 9.38398 0.003189 -0.014714 -0.001764
9.04709 13.86174 4.82895 -0.006845 -0.004490 0.007043
13.27863 5.29998 5.80872 -0.056387 0.021968 0.007912
7.56200 10.72788 4.27295 0.003272 0.001043 -0.008983
5.19366 10.45674 4.92324 -0.010387 -0.013009 -0.013811
4.07437 13.01102 3.87470 -0.003008 -0.008229 -0.006783
4.44377 1.25382 2.78530 -0.004124 0.002525 -0.006599
3.18224 0.56169 5.86706 -0.008646 0.004074 -0.013632
14.32570 11.49127 8.67724 0.011191 0.000555 -0.004403
10.12550 8.37102 8.37144 0.004056 0.020668 0.019543
4.92005 14.36020 5.72347 0.012636 0.002044 0.000928
6.16245 13.57200 6.66763 0.042438 -0.021887 0.028970
11.87478 6.89444 10.17594 0.010149 0.002837 -0.008163
13.62178 12.46666 11.82735 0.002407 -0.003880 0.008614
13.24806 11.61179 6.45231 0.001240 -0.003205 -0.012298
12.89529 13.56187 9.95851 -0.001610 0.003506 0.005584
0.27358 3.09104 1.19203 -0.014713 -0.037355 -0.032149
2.42867 6.60224 5.06732 -0.004783 -0.001984 -0.002732
1.43186 15.02958 13.28198 -0.021708 -0.008441 0.002296
5.13409 13.11459 11.78997 0.016493 0.002460 -0.002271
13.56634 14.08203 16.39209 0.006240 0.002659 -0.000941
13.19657 0.18226 12.54288 -0.029540 -0.037884 -0.005711
-----------------------------------------------------------------------------------
total drift: 0.074166 0.017063 -0.092452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1019106906 eV
energy without entropy= -2429.1314900487 energy(sigma->0) = -2429.11177048
d Force = 0.2149758E-03[-0.380E-04, 0.468E-03] d Energy = 0.2385627E-03-0.236E-04
d Force =-0.9319825E+00[-0.932E+00,-0.932E+00] d Ewald =-0.9319830E+00 0.426E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3250794E-02 (-0.7763871E-01)
number of electron 1276.0000681 magnetization
augmentation part 63.0290764 magnetization
free energy = -0.242910516538E+04 energy without entropy= -0.242913497482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1443480E-02 (-0.1787932E-02)
number of electron 1276.0000681 magnetization
augmentation part 63.0310811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.242910660886E+04 energy without entropy= -0.242913687715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1496159E-03 (-0.6578894E-04)
number of electron 1276.0000681 magnetization
augmentation part 63.0298057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
1.0894 1.0894
free energy = -0.242910645924E+04 energy without entropy= -0.242913659951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.4590444E-04 (-0.5031349E-04)
number of electron 1276.0000681 magnetization
augmentation part 63.0302212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.0443 0.9951 0.5147
free energy = -0.242910641334E+04 energy without entropy= -0.242913691774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.2358902E-04 (-0.2614942E-04)
number of electron 1276.0000681 magnetization
augmentation part 63.0295581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.1330 0.8780 0.8780 0.5077
free energy = -0.242910638975E+04 energy without entropy= -0.242913685621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) : 0.5641195E-06 (-0.3627362E-05)
number of electron 1276.0000681 magnetization
augmentation part 63.0295581 magnetization
free energy = -0.242910638919E+04 energy without entropy= -0.242913694944E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4252 2 -89.2056 3 -87.7267 4 -88.6479 5 -88.9720
6 -89.3015 7 -89.2996 8 -88.9091 9 -88.1787 10 -88.9232
11 -88.7786 12 -87.5423 13 -88.5681 14 -88.5645 15 -87.9728
16 -88.4472 17 -89.3394 18 -88.3320 19 -89.4781 20 -89.0751
21 -87.2714 22 -88.6939 23 -87.7458 24 -88.5009 25 -88.9859
26 -88.1546 27 -88.5745 28 -88.0132 29 -88.7019 30 -88.1000
31 -88.1219 32 -88.6335 33 -88.5844 34 -87.7970 35 -87.7674
36 -88.1109 37 -88.4957 38 -88.2772 39 -88.2320 40 -88.4102
41 -88.0416 42 -88.0837 43 -88.7134 44 -89.1567 45 -89.3502
46 -88.6580 47 -87.8638 48 -88.3684 49 -87.8667 50 -88.7547
51 -88.4481 52 -89.1924 53 -89.0123 54 -87.5273 55 -89.0300
56 -88.3347 57 -88.9550 58 -88.4437 59 -88.7604 60 -88.1712
61 -89.2494 62 -89.0267 63 -88.8492 64 -89.1392 65 -89.4139
66 -88.5286 67 -88.7013 68 -88.7820 69 -88.0924 70 -75.1605
71 -75.5611 72 -75.2991 73 -75.0690 74 -75.1258 75 -74.8339
76 -75.1593 77 -75.4541 78 -74.9824 79 -75.3857 80 -75.0134
81 -74.6910 82 -74.7573 83 -75.1855 84 -75.4415 85 -74.9441
86 -75.0432 87 -74.8254 88 -75.2289 89 -75.3087 90 -75.3369
91 -75.0267 92 -75.6990 93 -75.3032 94 -74.9700 95 -75.1004
96 -75.3592 97 -74.3334 98 -75.0371 99 -75.0877 100 -75.4098
101 -75.2265 102 -74.6023 103 -74.6339 104 -75.1981 105 -75.2327
106 -75.3076 107 -74.9222 108 -75.1307 109 -74.9050 110 -75.4446
111 -75.0965 112 -74.7645 113 -74.8788 114 -74.6097 115 -75.1869
116 -74.4948 117 -75.4015 118 -75.0161 119 -74.7515 120 -74.8187
121 -74.7457 122 -75.1867 123 -74.9368 124 -75.5397 125 -74.2651
126 -75.1086 127 -75.0205 128 -74.8469 129 -75.2842 130 -74.9282
131 -74.7644 132 -75.2913 133 -75.1100 134 -75.1475 135 -74.6002
136 -74.6842 137 -74.8701 138 -74.9143 139 -75.1848 140 -75.0831
141 -75.0844 142 -75.3966 143 -75.2052 144 -74.3566 145 -74.9354
146 -75.2145 147 -75.2035 148 -75.2127 149 -75.2132 150 -74.4120
151 -75.0568 152 -75.1231 153 -74.9990 154 -75.1478 155 -75.0004
156 -75.1744 157 -74.6587 158 -75.2307 159 -75.2025 160 -75.1820
161 -75.0882 162 -75.4359 163 -75.3186 164 -75.0283 165 -75.2194
166 -74.9315 167 -74.8594 168 -74.9347 169 -74.7622 170 -74.5877
171 -75.4175 172 -52.2792 173 -52.7799 174 -52.6529 175 -52.6449
176 -52.3441 177 -52.2018 178 -52.3598 179 -52.2727 180 -52.1413
181 -52.6902 182 -52.6838 183 -52.6330 184 -52.6617 185 -52.4918
186 -52.3084 187 -52.2892 188 -52.4272 189 -52.0788 190 -52.3236
191 -52.2204 192 -52.0057 193 -52.5242 194 -52.5508 195 -52.4106
196 -52.3858 197 -52.3977 198 -54.0169 199 -52.4267 200 -52.2523
201 -55.8240 202 -52.3409 203 -52.3122 204 -52.1807 205 -52.3388
206 -53.8208 207 -52.2612 208 -52.5998 209 -52.4140 210 -52.0079
211 -52.1838 212 -51.9386 213 -52.4283 214 -51.9491 215 -52.2163
216 -52.6082 217 -35.5361 218 -34.8390 219 -34.6736 220 -35.2972
221 -35.0015 222 -34.7234 223 -35.2297 224 -35.1514 225 -35.2252
226 -35.0186 227 -35.2837 228 -35.0955 229 -39.5539 230 -38.0648
231 -39.3047 232 -38.5827 233 -38.2098 234 -38.8219 235 -38.9278
236 -37.8476 237 -38.3366 238 -39.4016 239 -38.2254 240 -39.3269
241 -34.8041 242 -35.8214 243 -34.7984 244 -35.2285 245 -34.9331
246 -35.4215 247 -35.3049 248 -39.7285 249 -34.9043 250 -35.1401
251 -34.9205 252 -34.8028 253 -34.8722 254 -34.9096 255 -34.9482
256 -35.1576 257 -38.8295 258 -35.1026 259 -35.0976 260 -35.0245
261 -34.6698 262 -36.1318 263 -36.5425 264 -36.4362 265 -36.2607
266 -36.1078 267 -36.6523 268 -36.4877 269 -36.4550 270 -36.3566
271 -36.0821 272 -35.9933 273 -36.0678 274 -36.1407 275 -36.3265
276 -36.3264 277 -36.1468 278 -37.0608 279 -36.1902 280 -36.1078
281 -36.1726 282 -35.8766 283 -35.7418 284 -35.7475 285 -36.2534
286 -36.4918 287 -36.0714 288 -36.5920 289 -36.4191 290 -36.1998
291 -36.0447 292 -36.7499 293 -36.5682 294 -36.3929 295 -36.3272
296 -36.1031 297 -35.9339 298 -36.0721 299 -36.0615 300 -36.3818
301 -36.1996 302 -36.1958 303 -36.9208 304 -36.1605 305 -36.0101
306 -36.0963 307 -35.8623 308 -35.8073 309 -35.7302 310 -35.9789
311 -36.3369 312 -36.2249 313 -36.5442 314 -36.3974 315 -36.2656
316 -36.0041 317 -36.4880 318 -36.5828 319 -36.4801 320 -36.3659
321 -36.2374 322 -35.8830 323 -36.2261 324 -36.0738 325 -36.3917
326 -36.2172 327 -36.0092 328 -36.2173 329 -36.1962 330 -36.1490
331 -36.0305 332 -35.9143 333 -35.9013 334 -36.0378 335 -36.4305
336 -35.1398 337 -34.7471 338 -34.9878 339 -35.1645 340 -36.9092
341 -36.5263 342 -35.9216 343 -36.2381 344 -36.5171 345 -36.3733
346 -36.4249 347 -35.9409 348 -36.5932 349 -36.3425 350 -36.4024
351 -36.3317 352 -35.9530 353 -39.4543 354 -36.0047 355 -36.8010
356 -36.5195 357 -36.3393 358 -36.2002 359 -36.7341 360 -36.2458
361 -36.0640 362 -36.1154 363 -36.5539 364 -36.3895 365 -36.4641
366 -35.8154 367 -36.6286 368 -36.2894 369 -36.0750 370 -36.2749
371 -36.1697 372 -35.9588 373 -36.1734 374 -36.5891 375 -36.5344
376 -36.3674 377 -36.3706 378 -35.0392 379 -36.1692 380 -37.9910
381 -34.6089 382 -36.1683 383 -35.3855 384 -36.3366 385 -34.9116
386 -36.3884 387 -35.0505 388 -35.8522 389 -36.1974 390 -38.6300
391 -39.2659 392 -36.3340 393 -38.7432 394 -39.2507 395 -36.3266
396 -36.3270 397 -34.9232 398 -36.2731 399 -35.3126 400 -36.0830
401 -34.4898 402 -36.1307 403 -34.7091 404 -36.1586 405 -34.5347
406 -36.2748 407 -36.1461 408 -35.2551 409 -35.5546 410 -38.8204
411 -35.1761 412 -38.6593 413 -35.5543 414 -39.2683 415 -34.8464
416 -38.7193 417 -35.1727 418 -38.6060 419 -34.6082 420 -39.0524
421 -35.0205 422 -39.3050 423 -34.7618 424 -38.3033
E-fermi : -0.4971 XC(G=0): -7.8359 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0950 2.00000
2 -20.5984 2.00000
3 -20.4707 2.00000
4 -20.4218 2.00000
5 -20.4019 2.00000
6 -20.3467 2.00000
7 -20.2910 2.00000
8 -20.2732 2.00000
9 -20.2623 2.00000
10 -20.2017 2.00000
11 -20.1331 2.00000
12 -20.1189 2.00000
13 -20.1134 2.00000
14 -20.0543 2.00000
15 -20.0327 2.00000
16 -19.9927 2.00000
17 -19.8849 2.00000
18 -19.8715 2.00000
19 -19.8480 2.00000
20 -19.8113 2.00000
21 -19.7928 2.00000
22 -19.7797 2.00000
23 -19.7406 2.00000
24 -19.7286 2.00000
25 -19.7070 2.00000
26 -19.6935 2.00000
27 -19.6451 2.00000
28 -19.6185 2.00000
29 -19.6049 2.00000
30 -19.6016 2.00000
31 -19.5824 2.00000
32 -19.5621 2.00000
33 -19.5558 2.00000
34 -19.5295 2.00000
35 -19.5050 2.00000
36 -19.5026 2.00000
37 -19.4593 2.00000
38 -19.4558 2.00000
39 -19.4067 2.00000
40 -19.3993 2.00000
41 -19.3614 2.00000
42 -19.3544 2.00000
43 -19.3342 2.00000
44 -19.3091 2.00000
45 -19.3035 2.00000
46 -19.2812 2.00000
47 -19.2362 2.00000
48 -19.2318 2.00000
49 -19.2180 2.00000
50 -19.2080 2.00000
51 -19.1930 2.00000
52 -19.1865 2.00000
53 -19.1597 2.00000
54 -19.1403 2.00000
55 -19.1206 2.00000
56 -19.0966 2.00000
57 -19.0742 2.00000
58 -19.0506 2.00000
59 -19.0403 2.00000
60 -19.0183 2.00000
61 -19.0023 2.00000
62 -18.9918 2.00000
63 -18.9876 2.00000
64 -18.9868 2.00000
65 -18.9786 2.00000
66 -18.9691 2.00000
67 -18.9589 2.00000
68 -18.9508 2.00000
69 -18.9299 2.00000
70 -18.8999 2.00000
71 -18.8898 2.00000
72 -18.8860 2.00000
73 -18.8458 2.00000
74 -18.8335 2.00000
75 -18.8263 2.00000
76 -18.8172 2.00000
77 -18.8080 2.00000
78 -18.8038 2.00000
79 -18.7919 2.00000
80 -18.7873 2.00000
81 -18.7739 2.00000
82 -18.7492 2.00000
83 -18.7401 2.00000
84 -18.7347 2.00000
85 -18.7297 2.00000
86 -18.7191 2.00000
87 -18.7055 2.00000
88 -18.6991 2.00000
89 -18.6911 2.00000
90 -18.6754 2.00000
91 -18.6362 2.00000
92 -18.6142 2.00000
93 -18.6118 2.00000
94 -18.5711 2.00000
95 -18.5516 2.00000
96 -18.5386 2.00000
97 -18.5226 2.00000
98 -18.5175 2.00000
99 -18.5108 2.00000
100 -18.4803 2.00000
101 -18.4233 2.00000
102 -18.2864 2.00000
103 -12.3292 2.00000
104 -12.2950 2.00000
105 -12.2134 2.00000
106 -12.1212 2.00000
107 -12.0177 2.00000
108 -11.9929 2.00000
109 -11.9686 2.00000
110 -11.9570 2.00000
111 -11.9347 2.00000
112 -11.8888 2.00000
113 -11.8731 2.00000
114 -11.8433 2.00000
115 -11.8218 2.00000
116 -11.8120 2.00000
117 -11.7590 2.00000
118 -11.7251 2.00000
119 -11.7092 2.00000
120 -11.6974 2.00000
121 -11.6818 2.00000
122 -11.6606 2.00000
123 -11.6536 2.00000
124 -11.6158 2.00000
125 -11.5612 2.00000
126 -11.5323 2.00000
127 -11.5037 2.00000
128 -11.4941 2.00000
129 -11.4662 2.00000
130 -11.4352 2.00000
131 -11.4219 2.00000
132 -11.4088 2.00000
133 -11.3725 2.00000
134 -11.3224 2.00000
135 -11.3077 2.00000
136 -11.2424 2.00000
137 -11.1954 2.00000
138 -11.1898 2.00000
139 -11.1660 2.00000
140 -11.1364 2.00000
141 -11.1122 2.00000
142 -11.0403 2.00000
143 -11.0108 2.00000
144 -10.9571 2.00000
145 -10.9420 2.00000
146 -10.8061 2.00000
147 -10.7618 2.00000
148 -10.1846 2.00000
149 -10.0174 2.00000
150 -9.8837 2.00000
151 -9.7422 2.00000
152 -9.6894 2.00000
153 -9.5910 2.00000
154 -9.5543 2.00000
155 -9.5442 2.00000
156 -9.4729 2.00000
157 -9.4370 2.00000
158 -9.3584 2.00000
159 -9.2277 2.00000
160 -9.1750 2.00000
161 -9.1616 2.00000
162 -9.0626 2.00000
163 -9.0520 2.00000
164 -9.0097 2.00000
165 -8.9625 2.00000
166 -8.9125 2.00000
167 -8.8327 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.002 0.027 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9151.81121 -9213.09342 -8215.16402 -592.70336 -242.19115 -627.89286
Hartree 10527.05514 10746.25240 11589.67468 -381.22429 -136.95089 -556.40051
E(xc) -5347.54714 -5348.23695 -5348.39045 -0.27554 -0.90704 -0.31141
Local -17247.03510-17406.17358-19271.61627 961.17014 322.54363 1186.69635
n-local -910.07922 -912.53882 -914.09925 -4.42360 4.01177 -2.42905
augment 346.57338 347.31530 349.42953 1.22152 2.00637 1.00181
Kinetic 20564.25164 20562.47818 20574.00104 17.93068 48.39939 -6.62199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9781332 -27.3824926 -39.5503532 1.6955519 -3.0879139 -5.9576594
in kB -7.5500040 -9.4065282 -13.5864735 0.5824618 -1.0607708 -2.0465957
external PRESSURE = -10.1810019 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.124E+03 0.859E+02 0.173E+02 0.111E-11 -.122E-11 0.138E-11 -.124E+03 -.859E+02 -.174E+02 0.459E-02 -.607E-02 0.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16401 0.82653 15.93240 0.005253 0.011008 -0.002836
3.83580 1.28164 7.95900 -0.020886 0.013984 0.014284
1.09256 4.07346 1.95090 0.025088 0.019886 -0.001205
4.31584 5.42153 5.02746 0.017423 0.007083 -0.016676
0.85087 1.43683 8.63434 0.024895 0.007825 0.014625
2.91909 1.27605 15.01191 -0.008945 0.011848 0.007652
0.12890 3.15003 11.11137 -0.007990 -0.004489 -0.008584
2.90059 3.39464 12.69117 0.003305 -0.007374 -0.005842
0.96099 6.20792 16.46299 -0.005204 0.023488 -0.005154
4.49776 7.30837 7.53032 0.010059 0.003429 -0.003708
1.39642 10.84563 2.37569 -0.003013 -0.018813 -0.004322
4.37107 9.95673 2.62351 0.011572 0.004489 0.013646
1.68788 6.49524 8.05024 -0.001737 -0.025344 0.000811
3.53216 5.55124 14.80281 0.013581 0.013042 -0.013390
0.33264 12.00260 10.64839 0.001461 0.009876 0.009257
4.24252 10.74841 12.89582 -0.010118 -0.012663 0.002465
1.66063 12.86158 16.75478 -0.008427 0.000608 -0.000591
3.93068 14.28968 4.60559 0.008549 -0.000005 -0.002027
1.18429 15.70906 1.43041 0.004403 0.006146 0.008749
3.44380 0.21266 3.03506 0.001106 0.005405 0.009998
2.23391 12.63707 8.16234 0.017897 -0.008319 0.012367
4.26475 12.84946 15.16481 0.009975 -0.000198 0.008221
0.67127 16.10658 10.86803 -0.018501 0.003181 -0.000982
2.85903 15.24761 13.58839 0.004680 0.006770 -0.001637
5.75018 1.06514 16.10132 0.008198 0.001457 0.010082
10.74053 0.17307 6.24234 -0.001295 -0.001447 -0.010247
7.99832 3.11554 0.31688 -0.001470 0.006950 0.008375
10.72521 4.77577 2.95383 -0.001765 -0.006191 0.022729
6.47131 0.25922 9.16007 -0.004128 -0.015216 -0.015872
9.42487 1.30167 13.41477 0.007883 0.006505 -0.002189
8.15099 2.71067 8.21010 0.010463 0.013106 0.011932
9.91963 5.03686 9.45916 0.000139 -0.011400 -0.009779
7.82852 5.00638 14.71656 -0.007367 -0.009660 -0.005228
11.86888 4.84281 5.89997 -0.018201 0.008783 0.013742
7.49437 7.59320 16.31097 -0.006819 0.005717 -0.010877
9.08796 9.76068 2.56943 -0.003477 0.002341 0.003623
7.25973 8.12004 7.73222 0.026023 -0.018812 0.006865
9.13901 6.05284 12.27764 0.014857 0.004820 0.002263
8.94885 10.92110 13.92666 0.017647 -0.004864 0.021379
10.30997 14.49507 16.72362 0.000095 -0.011569 0.002478
10.72653 12.70262 8.24527 -0.012249 -0.015477 0.001675
7.36826 14.80475 3.38499 0.016302 0.008365 -0.012669
6.99827 12.24616 8.35055 -0.005240 -0.007104 0.001510
11.34934 11.81553 15.58363 -0.009824 0.003991 0.000297
6.87527 14.26994 10.85571 -0.008654 -0.002266 -0.003382
9.46253 15.08575 12.35638 0.005508 0.004749 -0.023360
15.45281 0.82852 6.13889 -0.029821 0.026175 -0.014288
13.52340 4.95967 1.73908 0.027905 -0.004249 -0.004206
15.69939 5.29893 4.10925 0.000225 -0.045817 0.076743
11.66772 0.94829 9.14497 0.013838 -0.006419 0.012643
13.94204 1.11658 15.03439 0.006759 0.019969 -0.011303
12.83107 3.77514 9.59676 -0.024931 0.008598 0.006607
14.51777 4.95387 11.90505 -0.014849 -0.009934 -0.000551
13.15427 6.51121 15.65738 -0.024617 0.042928 0.008125
0.08008 7.83103 5.73581 0.014035 0.025336 0.016272
12.07214 9.05658 3.10979 0.016300 0.010835 -0.000339
16.41402 10.71924 4.89736 0.015038 -0.023302 0.004711
14.68706 8.73797 7.80496 0.004408 0.015911 0.006349
14.93643 7.63007 13.17725 0.012827 0.002561 -0.002965
12.14815 8.11523 9.37942 0.002703 -0.000770 0.003290
15.04292 10.72450 12.57692 0.006144 0.009965 0.010676
13.10853 11.23497 1.30889 0.013007 0.018019 -0.018518
16.26279 13.33858 6.49606 0.006809 0.008091 0.001477
13.41669 13.86223 2.81457 -0.001374 0.008166 0.008025
16.00658 15.23933 3.95617 -0.020632 0.013877 -0.004844
13.70219 12.36003 7.64149 0.013382 -0.005722 -0.005021
15.88218 12.48173 15.01491 -0.001750 0.003127 0.011868
12.17927 15.32194 11.05228 0.007710 -0.012206 0.002589
13.82905 14.59785 15.02987 0.003215 -0.009852 0.009553
0.15017 16.62357 0.57159 -0.012826 0.005549 0.011867
4.55868 2.69348 7.46742 -0.012036 -0.012041 -0.002363
4.77674 6.10065 6.45422 0.008029 0.003051 0.009993
3.05711 6.26955 4.38605 0.000782 0.001493 0.001355
2.47691 1.68470 8.76287 0.006570 0.002429 -0.006462
0.51993 16.66897 9.30277 -0.004325 -0.007064 -0.013007
2.91348 2.00074 13.55569 0.002937 -0.008563 0.005902
0.11187 2.60511 9.56321 0.001651 0.004837 -0.012710
2.66534 4.61544 13.75577 -0.017787 0.027526 0.006596
1.63043 3.41694 11.64884 0.001334 0.007851 0.007077
1.58518 1.69284 15.85371 0.013324 0.001910 0.002220
0.92899 5.55236 1.20739 0.011063 0.005050 0.004205
2.96451 10.85164 2.74556 0.010073 0.000659 0.006884
3.23156 6.92903 8.48016 -0.001445 0.000459 0.002981
1.36272 7.16368 6.53807 0.008667 -0.002221 -0.025866
4.59478 11.47597 14.32686 0.003905 -0.005782 0.015996
5.44903 9.70595 12.46553 0.002066 0.003227 0.005015
2.48553 6.25684 15.84132 0.016550 -0.002528 0.000858
1.08946 11.79586 1.08276 -0.010113 -0.002906 0.005951
4.21153 15.55699 3.57694 0.005389 -0.005618 0.003987
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12.09764 1.98594 1.49626 0.053775 0.006773 0.002911
14.63585 2.70256 4.70896 0.004155 -0.015756 0.006596
0.53538 7.13182 3.42502 0.041669 0.003500 -0.020888
0.07936 3.08252 3.91361 0.000393 0.018826 -0.017448
14.67554 6.85870 0.79789 -0.002012 0.010356 0.003438
13.39194 8.57325 5.09904 -0.013964 0.002136 -0.002433
10.09966 13.92002 1.29745 -0.002331 -0.001117 0.002357
13.74503 1.40994 1.90840 -0.015149 0.018012 0.000613
11.63965 1.24392 15.36091 -0.003580 -0.007170 -0.008314
15.23674 4.98232 5.49244 0.044642 0.005781 -0.043069
13.30396 1.73696 5.37573 0.023835 0.010122 0.001318
15.04528 10.36228 4.46010 -0.008995 -0.002572 -0.004964
11.97010 9.54142 5.54581 -0.003839 -0.005157 -0.013666
1.15696 12.58437 11.74778 0.020455 0.012484 -0.007742
1.80600 10.72013 13.21346 -0.001562 -0.007443 0.003837
9.78557 6.37136 8.89320 0.001277 -0.000112 0.005561
11.62071 1.81321 12.39726 -0.001290 0.000088 0.001373
12.87214 2.47007 3.04557 0.007265 0.002608 -0.012775
9.51930 0.14634 15.43062 -0.006742 -0.009265 -0.000276
5.34212 8.77170 12.71787 0.005762 0.004950 0.002878
7.00800 9.69439 10.01070 0.020692 -0.014689 -0.001256
8.94662 12.38459 12.18049 0.003762 0.004856 0.002703
5.65599 10.52934 7.83554 -0.004149 -0.003803 -0.001275
8.75109 9.97790 10.31172 -0.018005 -0.008610 -0.004861
7.94103 8.51484 10.96176 -0.006587 -0.002683 -0.017952
7.92464 11.77666 14.58193 0.003517 0.001594 -0.001979
11.33362 7.13317 12.64181 0.007418 -0.006526 -0.003225
4.18766 8.56958 6.83006 -0.000388 0.012956 -0.011920
3.55961 8.55265 0.70863 -0.004150 0.010724 -0.016173
11.73171 3.63259 6.73849 -0.021994 -0.018892 0.007152
8.95399 7.16221 6.17015 -0.003990 0.003867 0.006426
10.43891 11.79948 9.38313 0.003781 -0.012974 0.001583
9.04644 13.86156 4.82846 -0.005105 -0.002906 -0.000338
13.27673 5.30191 5.80878 -0.057935 0.019888 0.007966
7.56181 10.72835 4.27222 0.003027 -0.000345 -0.004226
5.19335 10.45661 4.92242 -0.010613 -0.016437 -0.009901
4.07429 13.01089 3.87470 -0.004809 -0.006397 -0.006118
4.44353 1.25376 2.78488 -0.009743 -0.000920 -0.003681
3.18226 0.56207 5.86715 -0.007728 -0.001889 -0.008554
14.32647 11.49121 8.67690 0.008991 0.002049 -0.006278
10.12577 8.37240 8.37290 0.007252 0.019010 0.012688
4.92046 14.36035 5.72277 0.010188 0.001477 0.002058
6.16273 13.57193 6.66863 -0.000776 0.002966 0.012117
11.87532 6.89437 10.17542 0.009708 0.011195 -0.012618
13.62213 12.46654 11.82783 0.000964 -0.007920 0.010943
13.24821 11.61173 6.45188 0.001506 -0.002330 -0.009537
12.89503 13.56175 9.95809 0.000073 0.005943 0.010722
0.27409 3.09032 1.19165 -0.005915 -0.026115 -0.027704
2.42810 6.60198 5.06703 0.001069 -0.002913 -0.007524
1.43134 15.02935 13.28213 -0.014399 -0.006163 0.003610
5.13490 13.11430 11.78996 0.012577 -0.000067 -0.001707
13.56660 14.08193 16.39210 0.006278 0.001030 0.002889
13.19693 0.18241 12.54323 -0.001829 -0.009269 -0.004458
-----------------------------------------------------------------------------------
total drift: 0.086669 0.021055 -0.094069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1063891857 eV
energy without entropy= -2429.1369494375 energy(sigma->0) = -2429.11657594
d Force = 0.4456382E-02[ 0.285E-02, 0.606E-02] d Energy = 0.4478495E-02-0.221E-04
d Force = 0.5147467E+00[ 0.514E+00, 0.516E+00] d Ewald = 0.5147398E+00 0.681E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004478 1 .order -0.004456 -0.006060 -0.002853
(g-gl).g = 0.169E-01 g.g = 0.169E-01 gl.gl = 0.138E-01
g(Force) = 0.169E-01 g(Stress)= 0.000E+00 ortho =-0.219E-03
gamma = 1.22790
trial = 0.36332
opt step = 0.68651 (harmonic = 0.68651) maximal distance =0.00613261
next E = -2429.107636 (d E = -0.00573)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2351852E-03 (-0.6138057E-01)
number of electron 1276.0000656 magnetization
augmentation part 63.0267823 magnetization
free energy = -0.242910662494E+04 energy without entropy= -0.242913746990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1158961E-02 (-0.1422752E-02)
number of electron 1276.0000656 magnetization
augmentation part 63.0285578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
0.8827
free energy = -0.242910778390E+04 energy without entropy= -0.242913914257E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1201693E-03 (-0.5236493E-04)
number of electron 1276.0000656 magnetization
augmentation part 63.0274104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
1.0869 1.0869
free energy = -0.242910766373E+04 energy without entropy= -0.242913897468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.3738527E-04 (-0.4220993E-04)
number of electron 1276.0000656 magnetization
augmentation part 63.0278047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.0535 0.9910 0.5036
free energy = -0.242910762634E+04 energy without entropy= -0.242913937767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.2361297E-04 (-0.2140423E-04)
number of electron 1276.0000656 magnetization
augmentation part 63.0271988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.1273 0.9121 0.9121 0.4953
free energy = -0.242910760273E+04 energy without entropy= -0.242913943371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1777575E-05 (-0.3329256E-05)
number of electron 1276.0000656 magnetization
augmentation part 63.0271988 magnetization
free energy = -0.242910760095E+04 energy without entropy= -0.242913959525E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4275 2 -89.2070 3 -87.7246 4 -88.6473 5 -88.9703
6 -89.3010 7 -89.3018 8 -88.9067 9 -88.1808 10 -88.9214
11 -88.7777 12 -87.5390 13 -88.5679 14 -88.5637 15 -87.9724
16 -88.4487 17 -89.3379 18 -88.3310 19 -89.4802 20 -89.0777
21 -87.2676 22 -88.6920 23 -87.7465 24 -88.4999 25 -88.9829
26 -88.1505 27 -88.5754 28 -88.0198 29 -88.6974 30 -88.1002
31 -88.1186 32 -88.6318 33 -88.5832 34 -87.8087 35 -87.7682
36 -88.1101 37 -88.4920 38 -88.2748 39 -88.2327 40 -88.4147
41 -88.0421 42 -88.0814 43 -88.7134 44 -89.1572 45 -89.3467
46 -88.6578 47 -87.8645 48 -88.3769 49 -87.8732 50 -88.7570
51 -88.4498 52 -89.2001 53 -89.0118 54 -87.5230 55 -89.0282
56 -88.3350 57 -88.9561 58 -88.4440 59 -88.7598 60 -88.1669
61 -89.2486 62 -89.0268 63 -88.8420 64 -89.1382 65 -89.4169
66 -88.5274 67 -88.6997 68 -88.7842 69 -88.0935 70 -75.1641
71 -75.5628 72 -75.2978 73 -75.0704 74 -75.1238 75 -74.8344
76 -75.1573 77 -75.4546 78 -74.9809 79 -75.3861 80 -75.0139
81 -74.6900 82 -74.7543 83 -75.1836 84 -75.4425 85 -74.9437
86 -75.0443 87 -74.8274 88 -75.2299 89 -75.3082 90 -75.3371
91 -75.0294 92 -75.7038 93 -75.3042 94 -74.9679 95 -75.1011
96 -75.3590 97 -74.3315 98 -75.0356 99 -75.0860 100 -75.4092
101 -75.2240 102 -74.6133 103 -74.6444 104 -75.1934 105 -75.2295
106 -75.3036 107 -74.9199 108 -75.1323 109 -74.9010 110 -75.4422
111 -75.0969 112 -74.7627 113 -74.8772 114 -74.6094 115 -75.1843
116 -74.4938 117 -75.3986 118 -75.0153 119 -74.7532 120 -74.8182
121 -74.7447 122 -75.1901 123 -74.9349 124 -75.5370 125 -74.2620
126 -75.1065 127 -75.0213 128 -74.8463 129 -75.2821 130 -74.9261
131 -74.7642 132 -75.2871 133 -75.1101 134 -75.1507 135 -74.6152
136 -74.6913 137 -74.8704 138 -74.9156 139 -75.1855 140 -75.0876
141 -75.0819 142 -75.3974 143 -75.2084 144 -74.3590 145 -74.9400
146 -75.2136 147 -75.2002 148 -75.2154 149 -75.2130 150 -74.4141
151 -75.0603 152 -75.1217 153 -74.9975 154 -75.1462 155 -75.0000
156 -75.1720 157 -74.6555 158 -75.2302 159 -75.2013 160 -75.1809
161 -75.0913 162 -75.4396 163 -75.3205 164 -75.0232 165 -75.2190
166 -74.9238 167 -74.8577 168 -74.9346 169 -74.7598 170 -74.5859
171 -75.4173 172 -52.2800 173 -52.7798 174 -52.6519 175 -52.6440
176 -52.3460 177 -52.2006 178 -52.3613 179 -52.2703 180 -52.1396
181 -52.6908 182 -52.6840 183 -52.6339 184 -52.6632 185 -52.4922
186 -52.3051 187 -52.2857 188 -52.4261 189 -52.0757 190 -52.3221
191 -52.2263 192 -52.0055 193 -52.5215 194 -52.5493 195 -52.4087
196 -52.3848 197 -52.3929 198 -54.0162 199 -52.4261 200 -52.2506
201 -55.8236 202 -52.3413 203 -52.3101 204 -52.1795 205 -52.3377
206 -53.8305 207 -52.2644 208 -52.6009 209 -52.4150 210 -52.0081
211 -52.1856 212 -51.9361 213 -52.4293 214 -51.9470 215 -52.2156
216 -52.6097 217 -35.5331 218 -34.8421 219 -34.6803 220 -35.2968
221 -34.9956 222 -34.7226 223 -35.2241 224 -35.1463 225 -35.2216
226 -35.0200 227 -35.2827 228 -35.0959 229 -39.5604 230 -38.0577
231 -39.2948 232 -38.5871 233 -38.2053 234 -38.8245 235 -38.9174
236 -37.8523 237 -38.3373 238 -39.4048 239 -38.2467 240 -39.3461
241 -34.8040 242 -35.8253 243 -34.8019 244 -35.2286 245 -34.9329
246 -35.4200 247 -35.3043 248 -39.7340 249 -34.9031 250 -35.1388
251 -34.9171 252 -34.8024 253 -34.8710 254 -34.9070 255 -34.9455
256 -35.1607 257 -38.8358 258 -35.0994 259 -35.0984 260 -35.0251
261 -34.6707 262 -36.1341 263 -36.5392 264 -36.4348 265 -36.2604
266 -36.1094 267 -36.6557 268 -36.4875 269 -36.4573 270 -36.3541
271 -36.0789 272 -35.9910 273 -36.0680 274 -36.1463 275 -36.3245
276 -36.3247 277 -36.1441 278 -37.0604 279 -36.1908 280 -36.1057
281 -36.1717 282 -35.8769 283 -35.7406 284 -35.7512 285 -36.2553
286 -36.4947 287 -36.0690 288 -36.5914 289 -36.4183 290 -36.2030
291 -36.0420 292 -36.7492 293 -36.5680 294 -36.3947 295 -36.3289
296 -36.1024 297 -35.9332 298 -36.0726 299 -36.0643 300 -36.3833
301 -36.1964 302 -36.1935 303 -36.9197 304 -36.1569 305 -36.0091
306 -36.0949 307 -35.8631 308 -35.8030 309 -35.7327 310 -35.9797
311 -36.3355 312 -36.2243 313 -36.5430 314 -36.3959 315 -36.2701
316 -36.0043 317 -36.4882 318 -36.5832 319 -36.4788 320 -36.3665
321 -36.2377 322 -35.8805 323 -36.2233 324 -36.0798 325 -36.3924
326 -36.2158 327 -36.0022 328 -36.2186 329 -36.1964 330 -36.1470
331 -36.0310 332 -35.9137 333 -35.8998 334 -36.0349 335 -36.4331
336 -35.1419 337 -34.7430 338 -34.9894 339 -35.1643 340 -36.9080
341 -36.5274 342 -35.9233 343 -36.2375 344 -36.5157 345 -36.3699
346 -36.4239 347 -35.9381 348 -36.5895 349 -36.3422 350 -36.3975
351 -36.3310 352 -35.9512 353 -39.4451 354 -36.0088 355 -36.8057
356 -36.5184 357 -36.3395 358 -36.2034 359 -36.7342 360 -36.2462
361 -36.0669 362 -36.1134 363 -36.5538 364 -36.3879 365 -36.4639
366 -35.8149 367 -36.6257 368 -36.2862 369 -36.0723 370 -36.2728
371 -36.1693 372 -35.9640 373 -36.1765 374 -36.5891 375 -36.5347
376 -36.3695 377 -36.3725 378 -35.0443 379 -36.1776 380 -37.9936
381 -34.6236 382 -36.1736 383 -35.3865 384 -36.3358 385 -34.9121
386 -36.3901 387 -35.0428 388 -35.8533 389 -36.2008 390 -38.6338
391 -39.2649 392 -36.3338 393 -38.7407 394 -39.2447 395 -36.3273
396 -36.3263 397 -34.9212 398 -36.2750 399 -35.3104 400 -36.0820
401 -34.4942 402 -36.1267 403 -34.7098 404 -36.1539 405 -34.5483
406 -36.2738 407 -36.1441 408 -35.2531 409 -35.5543 410 -38.8204
411 -35.1748 412 -38.6518 413 -35.5516 414 -39.2781 415 -34.8400
416 -38.7170 417 -35.1711 418 -38.6036 419 -34.6021 420 -39.0515
421 -35.0187 422 -39.3051 423 -34.7649 424 -38.3108
E-fermi : -0.5080 XC(G=0): -7.8360 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0947 2.00000
2 -20.6005 2.00000
3 -20.4704 2.00000
4 -20.4210 2.00000
5 -20.4015 2.00000
6 -20.3471 2.00000
7 -20.2916 2.00000
8 -20.2739 2.00000
9 -20.2615 2.00000
10 -20.2019 2.00000
11 -20.1317 2.00000
12 -20.1194 2.00000
13 -20.1122 2.00000
14 -20.0546 2.00000
15 -20.0325 2.00000
16 -19.9918 2.00000
17 -19.8844 2.00000
18 -19.8707 2.00000
19 -19.8468 2.00000
20 -19.8123 2.00000
21 -19.7926 2.00000
22 -19.7795 2.00000
23 -19.7403 2.00000
24 -19.7290 2.00000
25 -19.7035 2.00000
26 -19.6932 2.00000
27 -19.6455 2.00000
28 -19.6178 2.00000
29 -19.6129 2.00000
30 -19.6052 2.00000
31 -19.5816 2.00000
32 -19.5622 2.00000
33 -19.5546 2.00000
34 -19.5288 2.00000
35 -19.5028 2.00000
36 -19.5018 2.00000
37 -19.4587 2.00000
38 -19.4557 2.00000
39 -19.4070 2.00000
40 -19.3991 2.00000
41 -19.3615 2.00000
42 -19.3526 2.00000
43 -19.3344 2.00000
44 -19.3095 2.00000
45 -19.3030 2.00000
46 -19.2814 2.00000
47 -19.2368 2.00000
48 -19.2320 2.00000
49 -19.2177 2.00000
50 -19.2081 2.00000
51 -19.1922 2.00000
52 -19.1861 2.00000
53 -19.1590 2.00000
54 -19.1401 2.00000
55 -19.1211 2.00000
56 -19.0972 2.00000
57 -19.0801 2.00000
58 -19.0506 2.00000
59 -19.0398 2.00000
60 -19.0175 2.00000
61 -19.0017 2.00000
62 -18.9926 2.00000
63 -18.9872 2.00000
64 -18.9871 2.00000
65 -18.9785 2.00000
66 -18.9679 2.00000
67 -18.9588 2.00000
68 -18.9503 2.00000
69 -18.9296 2.00000
70 -18.8995 2.00000
71 -18.8894 2.00000
72 -18.8856 2.00000
73 -18.8445 2.00000
74 -18.8338 2.00000
75 -18.8254 2.00000
76 -18.8186 2.00000
77 -18.8084 2.00000
78 -18.8033 2.00000
79 -18.7908 2.00000
80 -18.7862 2.00000
81 -18.7738 2.00000
82 -18.7530 2.00000
83 -18.7411 2.00000
84 -18.7341 2.00000
85 -18.7287 2.00000
86 -18.7183 2.00000
87 -18.7039 2.00000
88 -18.6988 2.00000
89 -18.6904 2.00000
90 -18.6751 2.00000
91 -18.6359 2.00000
92 -18.6137 2.00000
93 -18.6114 2.00000
94 -18.5776 2.00000
95 -18.5506 2.00000
96 -18.5367 2.00000
97 -18.5231 2.00000
98 -18.5152 2.00000
99 -18.5087 2.00000
100 -18.4785 2.00000
101 -18.4229 2.00000
102 -18.2975 2.00000
103 -12.3288 2.00000
104 -12.2947 2.00000
105 -12.2147 2.00000
106 -12.1220 2.00000
107 -12.0166 2.00000
108 -11.9939 2.00000
109 -11.9675 2.00000
110 -11.9565 2.00000
111 -11.9343 2.00000
112 -11.8892 2.00000
113 -11.8710 2.00000
114 -11.8409 2.00000
115 -11.8202 2.00000
116 -11.8127 2.00000
117 -11.7575 2.00000
118 -11.7256 2.00000
119 -11.7078 2.00000
120 -11.6972 2.00000
121 -11.6812 2.00000
122 -11.6604 2.00000
123 -11.6537 2.00000
124 -11.6136 2.00000
125 -11.5619 2.00000
126 -11.5312 2.00000
127 -11.5031 2.00000
128 -11.4936 2.00000
129 -11.4654 2.00000
130 -11.4360 2.00000
131 -11.4225 2.00000
132 -11.4096 2.00000
133 -11.3732 2.00000
134 -11.3215 2.00000
135 -11.3074 2.00000
136 -11.2439 2.00000
137 -11.1935 2.00000
138 -11.1884 2.00000
139 -11.1650 2.00000
140 -11.1355 2.00000
141 -11.1113 2.00000
142 -11.0388 2.00000
143 -11.0105 2.00000
144 -10.9569 2.00000
145 -10.9406 2.00000
146 -10.8088 2.00000
147 -10.7608 2.00000
148 -10.1863 2.00000
149 -10.0156 2.00000
150 -9.8837 2.00000
151 -9.7424 2.00000
152 -9.6900 2.00000
153 -9.5898 2.00000
154 -9.5537 2.00000
155 -9.5427 2.00000
156 -9.4715 2.00000
157 -9.4360 2.00000
158 -9.3575 2.00000
159 -9.2272 2.00000
160 -9.1736 2.00000
161 -9.1600 2.00000
162 -9.0616 2.00000
163 -9.0497 2.00000
164 -9.0081 2.00000
165 -8.9614 2.00000
166 -8.9109 2.00000
167 -8.8313 2.00000
168 -8.7755 2.00000
169 -8.7338 2.00000
170 -8.6950 2.00000
171 -8.6587 2.00000
172 -8.6202 2.00000
173 -8.5404 2.00000
174 -8.5218 2.00000
175 -8.4849 2.00000
176 -8.4416 2.00000
177 -8.4165 2.00000
178 -8.3768 2.00000
179 -8.3128 2.00000
180 -8.2560 2.00000
181 -8.2243 2.00000
182 -8.2127 2.00000
183 -8.1471 2.00000
184 -8.1278 2.00000
185 -8.0819 2.00000
186 -8.0408 2.00000
187 -8.0227 2.00000
188 -7.9630 2.00000
189 -7.9193 2.00000
190 -7.9056 2.00000
191 -7.8721 2.00000
192 -7.8626 2.00000
193 -7.7970 2.00000
194 -7.7660 2.00000
195 -7.7564 2.00000
196 -7.7371 2.00000
197 -7.7274 2.00000
198 -7.6979 2.00000
199 -7.6841 2.00000
200 -7.6251 2.00000
201 -7.6105 2.00000
202 -7.5773 2.00000
203 -7.5627 2.00000
204 -7.4920 2.00000
205 -7.4675 2.00000
206 -7.4130 2.00000
207 -7.3762 2.00000
208 -7.3378 2.00000
209 -7.3071 2.00000
210 -7.2715 2.00000
211 -7.2297 2.00000
212 -7.2001 2.00000
213 -7.1624 2.00000
214 -7.1143 2.00000
215 -7.1004 2.00000
216 -7.0677 2.00000
217 -7.0617 2.00000
218 -7.0151 2.00000
219 -6.9822 2.00000
220 -6.9574 2.00000
221 -6.9368 2.00000
222 -6.8937 2.00000
223 -6.8565 2.00000
224 -6.8373 2.00000
225 -6.8078 2.00000
226 -6.7813 2.00000
227 -6.7588 2.00000
228 -6.7148 2.00000
229 -6.6981 2.00000
230 -6.6896 2.00000
231 -6.6713 2.00000
232 -6.6298 2.00000
233 -6.6069 2.00000
234 -6.5995 2.00000
235 -6.5757 2.00000
236 -6.5649 2.00000
237 -6.5466 2.00000
238 -6.5315 2.00000
239 -6.5071 2.00000
240 -6.4609 2.00000
241 -6.4372 2.00000
242 -6.3789 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9149.12726 -9212.89597 -8218.50167 -591.92742 -242.36148 -627.69622
Hartree 10528.48440 10745.63463 11588.62249 -381.26181 -136.84038 -556.27042
E(xc) -5347.49732 -5348.18937 -5348.35947 -0.27664 -0.90693 -0.30860
Local -17250.77699-17405.61570-19267.71015 960.65774 322.50254 1186.48638
n-local -910.01575 -912.44816 -914.12905 -4.36454 3.99088 -2.47228
augment 346.53794 347.28433 349.43111 1.20891 2.00806 0.99990
Kinetic 20563.59393 20561.92188 20574.69137 17.81393 48.47965 -6.64763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1866679 -27.6939861 -39.3409884 1.8501705 -3.1276633 -5.9088674
in kB -7.6216406 -9.5135335 -13.5145518 0.6355769 -1.0744257 -2.0298345
external PRESSURE = -10.2165753 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.620E+02 -.334E+02 0.503E+02 -.642E+02 0.330E+02 -.549E+02 0.219E+01 0.500E+00 0.461E+01 -.139E-02 0.764E-03 0.226E-02
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-----------------------------------------------------------------------------------------------
0.124E+03 0.858E+02 0.169E+02 -.533E-12 -.169E-11 -.115E-11 -.124E+03 -.858E+02 -.169E+02 0.240E-02 -.446E-02 -.891E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16439 0.82653 15.93283 0.004264 0.018837 -0.010065
3.83569 1.28157 7.95841 -0.004495 0.012182 0.042705
1.09340 4.07405 1.95022 0.025821 -0.005477 -0.012201
4.31586 5.42194 5.02742 0.020777 -0.003315 -0.015482
0.85073 1.43668 8.63495 0.034030 0.015739 0.004850
2.91936 1.27580 15.01188 -0.000852 0.028426 0.002383
0.12874 3.14990 11.11171 0.000258 0.003584 -0.012721
2.90050 3.39486 12.69118 0.009554 -0.000376 0.006805
0.96112 6.20827 16.46228 -0.006534 0.008226 0.026235
4.49766 7.30840 7.52963 0.011494 0.007180 -0.001827
1.39632 10.84551 2.37576 0.016729 -0.026704 -0.006091
4.37116 9.95644 2.62357 0.008761 0.007628 0.016360
1.68741 6.49520 8.04987 0.007227 -0.021599 0.000086
3.53209 5.55143 14.80236 0.020913 0.008385 -0.006377
0.33265 12.00289 10.64830 0.000166 0.006008 0.006308
4.24245 10.74836 12.89600 -0.011305 -0.003110 0.005759
1.66045 12.86160 16.75535 -0.009097 -0.005553 -0.016311
3.93044 14.28968 4.60556 0.010626 -0.001209 -0.000891
1.18390 15.70912 1.43081 0.012029 -0.010919 0.004503
3.44337 0.21265 3.03586 0.007956 0.002864 -0.004619
2.23320 12.63683 8.16253 0.024497 -0.003601 0.008463
4.26476 12.84941 15.16473 0.005082 0.012993 0.009233
0.67134 16.10674 10.86821 -0.019679 -0.003881 -0.012315
2.85906 15.24768 13.58797 -0.003950 0.006247 0.004490
5.75051 1.06475 16.10124 0.010776 0.005290 0.010186
10.74087 0.17302 6.24305 -0.017120 -0.007210 -0.024264
7.99864 3.11586 0.31641 -0.004744 -0.006406 0.003315
10.72509 4.77640 2.95377 0.002019 -0.011072 0.020615
6.47143 0.25922 9.15924 -0.000519 -0.018926 -0.009126
9.42513 1.30155 13.41520 -0.009679 0.010068 -0.026578
8.15061 2.71054 8.21046 0.025186 0.014666 0.017649
9.91942 5.03686 9.45987 -0.021331 0.005077 -0.013227
7.82893 5.00651 14.71610 -0.023004 -0.010532 -0.002663
11.86764 4.84216 5.89893 -0.053739 0.043095 0.060751
7.49476 7.59340 16.31100 -0.006939 0.003512 -0.014286
9.08753 9.76090 2.56968 0.001561 0.001460 0.001997
7.25974 8.11972 7.73215 0.024732 -0.015770 -0.004382
9.13895 6.05319 12.27777 0.008011 0.005321 0.007568
8.94920 10.92123 13.92662 0.011166 -0.014603 0.037067
10.30988 14.49538 16.72399 0.004257 -0.019898 -0.016713
10.72676 12.70242 8.24502 -0.018482 0.002574 0.002795
7.36813 14.80515 3.38441 0.018711 -0.002307 -0.002084
6.99799 12.24605 8.35076 0.007984 0.000519 -0.009071
11.34939 11.81567 15.58398 0.005000 -0.001333 -0.005665
6.87482 14.27030 10.85513 -0.001644 -0.001937 -0.001021
9.46251 15.08585 12.35604 0.002135 0.001800 -0.033586
15.45252 0.82843 6.13934 -0.027363 0.032491 -0.012747
13.52374 4.95971 1.73906 0.047427 -0.004774 -0.007519
15.69921 5.29946 4.10999 0.034168 -0.050050 0.046298
11.66753 0.94811 9.14538 0.004754 -0.002316 -0.004694
13.94207 1.11665 15.03418 0.007879 0.011464 -0.010048
12.83126 3.77494 9.59706 -0.026832 0.023570 -0.000247
14.51771 4.95381 11.90470 0.001013 0.006647 0.011143
13.15399 6.51072 15.65738 -0.033368 0.050660 0.010718
0.07999 7.83086 5.73591 0.013080 0.037869 0.028636
12.07216 9.05643 3.10959 0.010486 0.010818 0.001224
16.41424 10.71904 4.89669 0.012360 -0.022011 0.023698
14.68697 8.73824 7.80489 0.006346 0.013029 0.000993
14.93627 7.62980 13.17755 0.006439 -0.004131 0.001065
12.14836 8.11593 9.37910 0.001678 -0.010122 0.011386
15.04320 10.72451 12.57708 -0.005214 0.010869 0.010765
13.10867 11.23493 1.30876 0.008075 0.015334 -0.007675
16.26339 13.33859 6.49541 -0.002270 0.007356 0.022021
13.41628 13.86229 2.81492 0.007290 -0.020137 0.005678
16.00634 15.23957 3.95635 -0.029161 -0.006865 0.013819
13.70246 12.35998 7.64121 0.021513 -0.001190 -0.008699
15.88205 12.48155 15.01504 -0.005436 0.001347 0.004772
12.17946 15.32182 11.05208 0.013128 0.007290 0.021368
13.82910 14.59744 15.02998 0.015022 -0.001641 0.002538
0.15031 16.62358 0.57182 -0.016363 0.007390 0.011998
4.55849 2.69394 7.46735 -0.003210 -0.034808 0.013739
4.77743 6.10039 6.45409 0.004458 0.007266 0.010640
3.05757 6.27058 4.38581 -0.002963 -0.000829 0.007357
2.47718 1.68476 8.76288 -0.000557 -0.000112 -0.007491
0.51981 16.66884 9.30250 -0.003387 -0.013251 -0.000938
2.91343 2.00119 13.55565 0.003904 -0.017992 0.017516
0.11253 2.60560 9.56327 -0.002020 0.004001 -0.005952
2.66461 4.61623 13.75562 -0.015305 0.019350 -0.001685
1.63040 3.41695 11.64953 -0.017836 0.005763 -0.004913
1.58573 1.69317 15.85366 0.001866 -0.005231 0.005684
0.92981 5.55268 1.20786 0.009301 0.027500 -0.027767
2.96473 10.85153 2.74561 -0.001927 -0.000252 0.004449
3.23143 6.92882 8.47924 -0.006909 -0.000845 0.004638
1.36292 7.16403 6.53769 0.008369 -0.007261 -0.021822
4.59478 11.47614 14.32728 0.003463 -0.019118 0.002549
5.44937 9.70636 12.46584 -0.000588 -0.003082 0.006307
2.48541 6.25671 15.84094 0.021721 -0.000988 0.001430
1.08969 11.79624 1.08354 -0.014208 -0.005278 0.000173
4.21196 15.55702 3.57686 -0.000947 -0.002358 0.005696
1.55523 14.35411 0.63069 -0.004754 0.028726 0.021027
3.57293 0.25019 6.72069 -0.000536 0.000971 -0.021431
2.46526 0.81643 4.25229 -0.006167 -0.007828 -0.009481
2.55681 16.56328 1.70550 0.003390 0.010069 0.017581
3.51019 13.85414 14.12013 -0.003546 0.001322 -0.010610
2.95510 16.34336 14.81585 -0.003913 -0.020109 0.004972
5.58871 13.98277 11.83755 -0.007049 0.008777 -0.004088
3.67721 15.78933 12.28954 0.004624 0.006723 -0.026242
3.20453 12.50798 16.38456 0.019410 -0.006392 0.008112
0.77756 12.76964 15.38350 0.001047 0.005705 0.002750
5.75365 0.14057 0.72673 0.004198 0.002485 -0.002509
6.75576 2.31666 16.36630 0.001137 0.002415 -0.010372
11.31896 4.37082 4.42584 -0.010930 -0.024591 -0.034340
11.96260 5.38069 2.04560 -0.026398 0.006378 0.010657
9.41461 15.97092 6.78091 -0.006517 0.010660 -0.005712
4.86519 0.56899 8.98992 -0.023349 0.014248 -0.018786
6.68928 15.77145 10.27960 0.000317 -0.001279 0.009284
9.67471 5.08058 11.07223 -0.005820 -0.008373 0.009901
11.40722 4.42315 9.18490 0.025311 -0.014503 -0.009361
8.78074 4.11892 8.76003 0.002513 -0.001456 0.011644
4.24342 1.72794 15.88774 -0.003063 0.004002 -0.002715
8.45318 4.32191 16.07202 0.016315 -0.002593 -0.005904
7.28958 6.50561 15.06873 0.009995 0.004110 -0.007309
10.50988 8.93248 2.64384 -0.033568 -0.003644 -0.011638
9.31362 11.22677 1.84678 -0.008265 -0.009112 0.003969
5.85806 7.53381 8.41417 0.012153 0.006634 0.007183
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4.18780 8.57039 6.82982 0.000932 0.005400 -0.009456
3.55951 8.55373 0.70900 -0.001518 0.006026 -0.014294
11.72958 3.63143 6.73827 -0.015505 -0.004175 -0.001001
8.95461 7.16231 6.17075 -0.002125 0.004212 0.003637
10.43900 11.79886 9.38238 0.004334 -0.011396 0.004517
9.04586 13.86141 4.82802 -0.003522 -0.001513 -0.006794
13.27503 5.30362 5.80883 -0.060148 0.017644 0.007995
7.56163 10.72876 4.27157 0.002824 -0.001606 0.000109
5.19308 10.45650 4.92168 -0.010799 -0.019466 -0.006431
4.07422 13.01077 3.87471 -0.006395 -0.004743 -0.005573
4.44332 1.25371 2.78451 -0.014761 -0.003933 -0.001057
3.18228 0.56240 5.86723 -0.006639 -0.007332 -0.003670
14.32715 11.49116 8.67660 0.007088 0.003336 -0.007908
10.12602 8.37363 8.37420 0.009791 0.017549 0.006667
4.92083 14.36048 5.72215 0.008026 0.001049 0.003065
6.16299 13.57187 6.66951 -0.039649 0.025183 -0.003120
11.87580 6.89430 10.17495 0.009309 0.018516 -0.016648
13.62245 12.46644 11.82826 -0.000213 -0.011626 0.013034
13.24835 11.61168 6.45149 0.001747 -0.001576 -0.007123
12.89480 13.56164 9.95771 0.001574 0.007981 0.015094
0.27455 3.08968 1.19131 0.001863 -0.016108 -0.023559
2.42760 6.60175 5.06677 0.006495 -0.003845 -0.011930
1.43089 15.02915 13.28226 -0.007900 -0.004108 0.004770
5.13562 13.11404 11.78994 0.009232 -0.002102 -0.001115
13.56683 14.08184 16.39211 0.006347 -0.000353 0.006253
13.19725 0.18254 12.54354 0.023024 0.016378 -0.003207
-----------------------------------------------------------------------------------
total drift: 0.087453 0.019768 -0.091698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1076009506 eV
energy without entropy= -2429.1395952476 energy(sigma->0) = -2429.11826572
d Force = 0.1243671E-02[-0.503E-04, 0.254E-02] d Energy = 0.1211765E-02 0.319E-04
d Force = 0.4562584E+00[ 0.456E+00, 0.457E+00] d Ewald = 0.4562546E+00 0.380E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2100848E-02 (-0.6526281E-01)
number of electron 1276.0000646 magnetization
augmentation part 63.0222018 magnetization
free energy = -0.242910970358E+04 energy without entropy= -0.242914216992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1228477E-02 (-0.1558217E-02)
number of electron 1276.0000646 magnetization
augmentation part 63.0240105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
0.8727
free energy = -0.242911093205E+04 energy without entropy= -0.242914398721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1434706E-03 (-0.6575684E-04)
number of electron 1276.0000646 magnetization
augmentation part 63.0231286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
1.0858 1.0858
free energy = -0.242911078858E+04 energy without entropy= -0.242914374441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.3922320E-04 (-0.5483330E-04)
number of electron 1276.0000646 magnetization
augmentation part 63.0236787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
1.9677 1.0038 0.5003
free energy = -0.242911074936E+04 energy without entropy= -0.242914414150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.2801904E-04 (-0.2638449E-04)
number of electron 1276.0000646 magnetization
augmentation part 63.0229930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.1696 0.9428 0.9428 0.4857
free energy = -0.242911072134E+04 energy without entropy= -0.242914410840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.1431938E-05 (-0.3741285E-05)
number of electron 1276.0000646 magnetization
augmentation part 63.0229930 magnetization
free energy = -0.242911071991E+04 energy without entropy= -0.242914432121E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4287 2 -89.2060 3 -87.7279 4 -88.6492 5 -88.9699
6 -89.3007 7 -89.3033 8 -88.9088 9 -88.1808 10 -88.9207
11 -88.7752 12 -87.5358 13 -88.5688 14 -88.5605 15 -87.9715
16 -88.4487 17 -89.3404 18 -88.3298 19 -89.4746 20 -89.0769
21 -87.2645 22 -88.6908 23 -87.7457 24 -88.4968 25 -88.9803
26 -88.1499 27 -88.5756 28 -88.0163 29 -88.6991 30 -88.0984
31 -88.1182 32 -88.6364 33 -88.5819 34 -87.8128 35 -87.7682
36 -88.1045 37 -88.4904 38 -88.2725 39 -88.2333 40 -88.4159
41 -88.0392 42 -88.0796 43 -88.7099 44 -89.1628 45 -89.3435
46 -88.6560 47 -87.8657 48 -88.3823 49 -87.8785 50 -88.7551
51 -88.4501 52 -89.1970 53 -89.0115 54 -87.5227 55 -89.0285
56 -88.3353 57 -88.9527 58 -88.4461 59 -88.7563 60 -88.1646
61 -89.2463 62 -89.0326 63 -88.8394 64 -89.1436 65 -89.4128
66 -88.5257 67 -88.7039 68 -88.7827 69 -88.0940 70 -75.1589
71 -75.5630 72 -75.2970 73 -75.0718 74 -75.1293 75 -74.8337
76 -75.1593 77 -75.4569 78 -74.9787 79 -75.3866 80 -75.0166
81 -74.6913 82 -74.7522 83 -75.1815 84 -75.4443 85 -74.9410
86 -75.0434 87 -74.8238 88 -75.2291 89 -75.3061 90 -75.3357
91 -75.0238 92 -75.7033 93 -75.3011 94 -74.9649 95 -75.0977
96 -75.3584 97 -74.3258 98 -75.0352 99 -75.0902 100 -75.4088
101 -75.2233 102 -74.6138 103 -74.6432 104 -75.1948 105 -75.2301
106 -75.3031 107 -74.9187 108 -75.1339 109 -74.9060 110 -75.4405
111 -75.0944 112 -74.7612 113 -74.8717 114 -74.6068 115 -75.1817
116 -74.4906 117 -75.3984 118 -75.0206 119 -74.7493 120 -74.8150
121 -74.7452 122 -75.1899 123 -74.9379 124 -75.5360 125 -74.2601
126 -75.1056 127 -75.0213 128 -74.8514 129 -75.2790 130 -74.9231
131 -74.7633 132 -75.2828 133 -75.1131 134 -75.1511 135 -74.6315
136 -74.6934 137 -74.8669 138 -74.9129 139 -75.1896 140 -75.0834
141 -75.0795 142 -75.3968 143 -75.2072 144 -74.3596 145 -74.9382
146 -75.2202 147 -75.1952 148 -75.2103 149 -75.2144 150 -74.4270
151 -75.0588 152 -75.1174 153 -74.9960 154 -75.1469 155 -74.9975
156 -75.1747 157 -74.6527 158 -75.2305 159 -75.1975 160 -75.1872
161 -75.0905 162 -75.4321 163 -75.3232 164 -75.0233 165 -75.2116
166 -74.9251 167 -74.8597 168 -74.9325 169 -74.7550 170 -74.5863
171 -75.4203 172 -52.2851 173 -52.7817 174 -52.6506 175 -52.6474
176 -52.3480 177 -52.2006 178 -52.3636 179 -52.2676 180 -52.1386
181 -52.6947 182 -52.6836 183 -52.6356 184 -52.6647 185 -52.4905
186 -52.3038 187 -52.2837 188 -52.4254 189 -52.0744 190 -52.3219
191 -52.2297 192 -52.0052 193 -52.5220 194 -52.5470 195 -52.4036
196 -52.3813 197 -52.3928 198 -54.0132 199 -52.4277 200 -52.2511
201 -55.8218 202 -52.3421 203 -52.3099 204 -52.1827 205 -52.3385
206 -53.8360 207 -52.2680 208 -52.6021 209 -52.4167 210 -52.0089
211 -52.1879 212 -51.9369 213 -52.4298 214 -51.9486 215 -52.2160
216 -52.6151 217 -35.5324 218 -34.8405 219 -34.6783 220 -35.2991
221 -34.9966 222 -34.7186 223 -35.2144 224 -35.1395 225 -35.2176
226 -35.0132 227 -35.2821 228 -35.1000 229 -39.5548 230 -38.0475
231 -39.2951 232 -38.5853 233 -38.2013 234 -38.8231 235 -38.9221
236 -37.8476 237 -38.3348 238 -39.4067 239 -38.2358 240 -39.3253
241 -34.8015 242 -35.8256 243 -34.7991 244 -35.2315 245 -34.9325
246 -35.4164 247 -35.3000 248 -39.7376 249 -34.8981 250 -35.1360
251 -34.9168 252 -34.7990 253 -34.8636 254 -34.9013 255 -34.9447
256 -35.1574 257 -38.8374 258 -35.0960 259 -35.0948 260 -35.0302
261 -34.6681 262 -36.1329 263 -36.5426 264 -36.4349 265 -36.2634
266 -36.1064 267 -36.6573 268 -36.4870 269 -36.4574 270 -36.3547
271 -36.0787 272 -35.9910 273 -36.0679 274 -36.1443 275 -36.3245
276 -36.3233 277 -36.1383 278 -37.0591 279 -36.1881 280 -36.1035
281 -36.1689 282 -35.8750 283 -35.7450 284 -35.7440 285 -36.2536
286 -36.4961 287 -36.0708 288 -36.5928 289 -36.4194 290 -36.2035
291 -36.0428 292 -36.7522 293 -36.5690 294 -36.3948 295 -36.3268
296 -36.1013 297 -35.9312 298 -36.0726 299 -36.0642 300 -36.3807
301 -36.1958 302 -36.1880 303 -36.9227 304 -36.1575 305 -36.0089
306 -36.0933 307 -35.8594 308 -35.8084 309 -35.7237 310 -35.9783
311 -36.3406 312 -36.2253 313 -36.5448 314 -36.3961 315 -36.2699
316 -36.0019 317 -36.4928 318 -36.5833 319 -36.4812 320 -36.3673
321 -36.2363 322 -35.8803 323 -36.2265 324 -36.0784 325 -36.3900
326 -36.2141 327 -35.9995 328 -36.2156 329 -36.1938 330 -36.1452
331 -36.0274 332 -35.9159 333 -35.8944 334 -36.0362 335 -36.4347
336 -35.1448 337 -34.7401 338 -34.9893 339 -35.1652 340 -36.9043
341 -36.5278 342 -35.9196 343 -36.2395 344 -36.5165 345 -36.3663
346 -36.4202 347 -35.9386 348 -36.5860 349 -36.3397 350 -36.4011
351 -36.3306 352 -35.9495 353 -39.4619 354 -36.0166 355 -36.7965
356 -36.5246 357 -36.3405 358 -36.2109 359 -36.7307 360 -36.2445
361 -36.0640 362 -36.1164 363 -36.5542 364 -36.3823 365 -36.4612
366 -35.8125 367 -36.6222 368 -36.2850 369 -36.0734 370 -36.2736
371 -36.1678 372 -35.9828 373 -36.1864 374 -36.5817 375 -36.5403
376 -36.3701 377 -36.3756 378 -35.0455 379 -36.1883 380 -37.9897
381 -34.6461 382 -36.1816 383 -35.3812 384 -36.3386 385 -34.9126
386 -36.3887 387 -35.0470 388 -35.8511 389 -36.2165 390 -38.6324
391 -39.2663 392 -36.3350 393 -38.7406 394 -39.2446 395 -36.3271
396 -36.3286 397 -34.9202 398 -36.2719 399 -35.3089 400 -36.0808
401 -34.4936 402 -36.1270 403 -34.7079 404 -36.1533 405 -34.5565
406 -36.2721 407 -36.1468 408 -35.2508 409 -35.5556 410 -38.8171
411 -35.1747 412 -38.6515 413 -35.5506 414 -39.2656 415 -34.8412
416 -38.7210 417 -35.1682 418 -38.6076 419 -34.5970 420 -39.0548
421 -35.0145 422 -39.3041 423 -34.7666 424 -38.3056
E-fermi : -0.5194 XC(G=0): -7.8362 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0978 2.00000
2 -20.5989 2.00000
3 -20.4703 2.00000
4 -20.4213 2.00000
5 -20.4017 2.00000
6 -20.3460 2.00000
7 -20.2899 2.00000
8 -20.2740 2.00000
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10 -20.2028 2.00000
11 -20.1311 2.00000
12 -20.1189 2.00000
13 -20.1123 2.00000
14 -20.0553 2.00000
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17 -19.8836 2.00000
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19 -19.8454 2.00000
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22 -19.7783 2.00000
23 -19.7397 2.00000
24 -19.7282 2.00000
25 -19.7034 2.00000
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27 -19.6451 2.00000
28 -19.6204 2.00000
29 -19.6155 2.00000
30 -19.6042 2.00000
31 -19.5802 2.00000
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35 -19.5021 2.00000
36 -19.5009 2.00000
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98 -18.5096 2.00000
99 -18.5059 2.00000
100 -18.4757 2.00000
101 -18.4204 2.00000
102 -18.2976 2.00000
103 -12.3284 2.00000
104 -12.2946 2.00000
105 -12.2155 2.00000
106 -12.1226 2.00000
107 -12.0172 2.00000
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109 -11.9684 2.00000
110 -11.9567 2.00000
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114 -11.8423 2.00000
115 -11.8209 2.00000
116 -11.8146 2.00000
117 -11.7582 2.00000
118 -11.7261 2.00000
119 -11.7071 2.00000
120 -11.6971 2.00000
121 -11.6817 2.00000
122 -11.6611 2.00000
123 -11.6538 2.00000
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125 -11.5634 2.00000
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128 -11.4937 2.00000
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130 -11.4367 2.00000
131 -11.4213 2.00000
132 -11.4082 2.00000
133 -11.3750 2.00000
134 -11.3200 2.00000
135 -11.3074 2.00000
136 -11.2483 2.00000
137 -11.1947 2.00000
138 -11.1871 2.00000
139 -11.1656 2.00000
140 -11.1363 2.00000
141 -11.1127 2.00000
142 -11.0387 2.00000
143 -11.0083 2.00000
144 -10.9569 2.00000
145 -10.9402 2.00000
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147 -10.7599 2.00000
148 -10.1846 2.00000
149 -10.0137 2.00000
150 -9.8818 2.00000
151 -9.7428 2.00000
152 -9.6892 2.00000
153 -9.5887 2.00000
154 -9.5519 2.00000
155 -9.5427 2.00000
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215 -7.1000 2.00000
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219 -6.9803 2.00000
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251 -6.0441 2.00000
252 -5.9662 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10528.78766 10745.28008 11587.53319 -381.41390 -137.03936 -556.57695
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-------------------------------------------------------------------------------------
Total -22.7459145 -28.1049656 -39.1785616 1.8710873 -3.1145203 -5.9736563
in kB -7.8137549 -9.6547146 -13.4587544 0.6427624 -1.0699108 -2.0520910
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
0.125E+03 0.858E+02 0.171E+02 -.732E-12 -.725E-12 0.356E-12 -.125E+03 -.858E+02 -.171E+02 -.125E-01 -.118E-01 -.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16482 0.82692 15.93301 -0.004984 0.004982 -0.003352
3.83550 1.28175 7.95875 0.001232 -0.012700 0.008127
1.09472 4.07448 1.94933 0.002013 -0.015554 -0.025700
4.31630 5.42224 5.02707 0.009065 -0.002214 0.001892
0.85130 1.43685 8.63561 0.021652 0.004941 -0.000104
2.91960 1.27616 15.01190 0.009308 0.000687 0.006005
0.12861 3.14985 11.11176 -0.004433 0.007885 -0.005984
2.90061 3.39506 12.69134 -0.006122 0.007603 0.021463
0.96111 6.20876 16.46217 0.004580 -0.005957 0.011826
4.49780 7.30858 7.52895 0.005045 0.011211 0.009207
1.39657 10.84485 2.37570 0.018118 -0.014608 -0.001100
4.37143 9.95633 2.62396 -0.000770 0.005422 0.013984
1.68712 6.49471 8.04954 0.012653 0.001919 -0.005743
3.53245 5.55177 14.80182 0.007462 0.005719 0.001330
0.33267 12.00327 10.64835 -0.001935 -0.000284 0.003186
4.24216 10.74824 12.89629 0.001378 0.009448 0.002566
1.66008 12.86150 16.75554 0.006466 0.003491 -0.004175
3.93044 14.28965 4.60551 0.003208 -0.002177 0.000440
1.18379 15.70895 1.43128 0.001632 0.005428 0.007511
3.44313 0.21270 3.03650 0.005977 -0.005552 -0.006829
2.23305 12.63653 8.16288 0.006076 0.001943 0.001303
4.26486 12.84963 15.16485 -0.006015 0.010692 -0.008688
0.67099 16.10681 10.86813 0.001011 -0.010512 -0.015024
2.85901 15.24788 13.58767 -0.006691 0.008245 -0.010051
5.75103 1.06450 16.10139 0.003051 0.001571 -0.001216
10.74084 0.17282 6.24320 -0.012280 0.005565 -0.002209
7.99884 3.11602 0.31603 0.002316 -0.012644 -0.007439
10.72503 4.77676 2.95414 -0.002884 -0.016880 -0.006220
6.47153 0.25883 9.15828 -0.000932 -0.012526 0.000160
9.42517 1.30165 13.41505 -0.020498 0.002057 -0.018542
8.15078 2.71073 8.21116 0.008824 0.007427 -0.010475
9.91879 5.03697 9.46025 -0.004271 0.003395 0.006339
7.82884 5.00642 14.71562 -0.018150 -0.007228 0.003681
11.86539 4.84244 5.89923 -0.034453 -0.026945 0.021194
7.49498 7.59365 16.31073 0.003669 -0.006519 -0.005000
9.08717 9.76113 2.56995 -0.015672 0.000126 0.001028
7.26026 8.11911 7.73199 0.005653 0.008549 -0.009233
9.13907 6.05363 12.27805 -0.011529 0.002018 0.012747
8.94975 10.92104 13.92735 -0.001296 -0.006255 0.008482
10.30989 14.49526 16.72399 0.004343 -0.000646 -0.013671
10.72659 12.70230 8.24485 0.001806 -0.002193 0.000380
7.36839 14.80548 3.38383 -0.000540 -0.008612 0.001336
6.99789 12.24596 8.35076 0.018836 -0.002876 0.001701
11.34954 11.81577 15.58419 -0.005736 -0.000846 0.003217
6.87437 14.27060 10.85457 0.005779 -0.008059 0.004128
9.46254 15.08599 12.35503 -0.005688 0.000621 -0.011141
15.45170 0.82902 6.13949 -0.003638 0.015349 -0.008799
13.52504 4.95965 1.73888 0.015462 0.002065 0.013021
15.69975 5.29892 4.11163 0.042109 -0.026159 -0.023675
11.66746 0.94791 9.14567 0.001440 0.004453 0.002157
13.94227 1.11695 15.03378 0.005058 -0.012543 0.000847
12.83088 3.77525 9.59734 -0.012910 0.004965 0.005993
14.51767 4.95388 11.90460 0.003540 0.008113 0.010353
13.15306 6.51131 15.65760 -0.002893 0.028412 0.005007
0.08017 7.83148 5.73660 -0.000756 0.025975 0.021142
12.07239 9.05651 3.10944 -0.022113 -0.005203 -0.003647
16.41470 10.71839 4.89656 -0.011043 0.018234 0.005191
14.68703 8.73876 7.80485 -0.007848 -0.000034 0.003953
14.93626 7.62947 13.17785 0.002701 0.001233 -0.012979
12.14860 8.11636 9.37904 0.004388 -0.008807 0.007325
15.04334 10.72474 12.57745 -0.002553 -0.009069 -0.005087
13.10897 11.23521 1.30848 -0.009948 -0.002648 0.020697
16.26390 13.33874 6.49526 -0.003168 -0.005454 0.003042
13.41606 13.86193 2.81536 -0.006385 -0.001220 0.002927
16.00552 15.23964 3.95680 0.003422 -0.007942 0.004788
13.70315 12.35991 7.64077 0.003702 -0.001012 -0.004664
15.88181 12.48141 15.01527 -0.008209 -0.006466 -0.011624
12.17991 15.32186 11.05233 0.007906 -0.000851 0.004198
13.82946 14.59702 15.03013 0.008897 0.016439 -0.004838
0.15010 16.62375 0.57228 -0.010564 0.012024 0.004774
4.55826 2.69365 7.46757 -0.010506 -0.012863 -0.004018
4.77816 6.10031 6.45420 0.000662 0.002539 -0.003099
3.05794 6.27152 4.38575 0.011171 -0.012126 0.000622
2.47742 1.68480 8.76273 -0.007780 0.004743 0.005610
0.51963 16.66845 9.30224 0.001137 -0.000862 -0.000041
2.91347 2.00125 13.55598 0.004038 -0.005072 0.004356
0.11310 2.60612 9.56320 -0.003012 0.002424 -0.003398
2.66361 4.61736 13.75544 -0.007715 0.002666 -0.014634
1.63001 3.41707 11.65007 -0.013567 0.002796 -0.003463
1.58627 1.69335 15.85373 -0.007630 -0.004414 0.010200
0.93075 5.55354 1.20771 0.010141 0.016902 -0.019573
2.96490 10.85143 2.74575 -0.003223 -0.002813 0.004269
3.23117 6.92861 8.47849 0.000126 0.001187 0.000688
1.36328 7.16421 6.53689 0.010143 -0.011860 -0.003909
4.59485 11.47591 14.32772 -0.000264 -0.016033 0.000542
5.44968 9.70668 12.46626 -0.004070 0.006522 0.003943
2.48575 6.25658 15.84062 0.008926 0.002399 0.008385
1.08962 11.79648 1.08427 -0.012282 -0.004880 -0.010789
4.21235 15.55699 3.57690 -0.004655 0.003481 0.005007
1.55503 14.35419 0.63172 0.000071 0.002729 0.003814
3.57273 0.24977 6.72035 0.005159 0.015901 0.003852
2.46491 0.81605 4.25305 0.013259 -0.001743 -0.012806
2.55656 16.56315 1.70619 0.006611 0.012818 0.017427
3.51035 13.85455 14.11968 0.004393 -0.013340 -0.000990
2.95548 16.34306 14.81569 -0.005627 0.004434 0.011387
5.58780 13.98343 11.83659 -0.002400 0.007433 -0.004890
3.67707 15.78949 12.28868 0.007858 -0.004778 -0.019272
3.20459 12.50809 16.38439 0.002167 -0.002975 0.014890
0.77705 12.76965 15.38403 0.002145 0.005372 0.003154
5.75435 0.13976 0.72615 -0.004479 0.006866 -0.007199
6.75573 2.31658 16.36609 0.012069 0.012477 -0.003974
11.31735 4.36961 4.42514 0.012265 -0.021459 0.020591
11.96330 5.38075 2.04723 -0.002568 0.000079 -0.007279
9.41447 15.97059 6.78065 -0.005506 0.012944 -0.004814
4.86508 0.56876 8.98942 -0.011666 0.009605 -0.013120
6.68912 15.77158 10.27938 -0.001742 0.008204 0.000335
9.67374 5.08047 11.07308 0.003210 -0.012012 -0.018902
11.40718 4.42292 9.18591 -0.009797 0.000943 -0.015125
8.78014 4.11848 8.76177 0.006217 0.010015 0.007692
4.24388 1.72804 15.88757 -0.002313 0.000752 -0.001962
8.45422 4.32168 16.07123 0.007278 -0.005103 -0.004660
7.28992 6.50588 15.06831 0.010202 -0.000823 -0.006873
10.50887 8.93231 2.64403 0.007026 -0.006966 -0.005469
9.31322 11.22696 1.84705 -0.005518 -0.007906 -0.000184
5.85827 7.53313 8.41374 0.013908 0.011149 0.006407
7.15465 2.98823 6.93896 -0.005166 0.004549 -0.001155
8.35865 8.48043 8.91772 0.000767 0.008224 0.012418
10.27523 10.78907 14.91545 0.007024 0.001893 0.006062
9.34256 11.52778 12.44613 0.003697 -0.000962 0.011480
9.04236 5.10942 13.62380 0.007297 0.003539 0.003725
4.63735 4.67182 15.63572 -0.000338 -0.000013 -0.011281
8.93484 15.34727 16.32233 0.015603 -0.005030 -0.005366
12.95872 13.06566 4.16995 -0.008318 -0.016853 -0.014359
7.33085 15.53177 1.84855 0.003614 0.021498 0.010899
9.83119 14.03039 8.51479 0.015155 -0.011083 0.004459
6.97864 13.12293 6.96039 -0.008694 -0.000614 0.001966
5.69429 11.23970 8.50362 0.015014 -0.000596 -0.014359
12.76603 11.82912 14.80000 -0.014738 0.000645 0.001130
6.94133 13.14592 9.70431 -0.003404 -0.006731 0.001393
9.03693 16.65778 12.48824 0.008809 0.005771 0.006920
10.63226 14.85403 11.25631 0.009228 0.010821 0.004796
8.19909 14.18353 11.80245 -0.005745 0.001795 0.001921
10.61258 13.27403 15.66682 0.008936 0.001233 0.000787
12.22573 14.89441 2.34985 -0.009831 -0.008262 0.015091
13.63244 3.37575 1.30426 -0.003538 0.001585 0.013570
14.39250 5.19336 3.11786 0.018571 -0.006615 0.025059
11.49675 0.90917 7.52530 0.008117 0.023426 0.008960
12.30518 16.22285 9.68970 0.002529 -0.011100 0.016442
13.94873 1.46472 13.38841 0.008310 0.006867 0.000716
12.70362 2.14436 9.59240 0.003295 0.008946 0.000322
14.38217 6.58535 11.99811 0.005419 -0.003713 -0.000407
15.92601 4.53080 11.13626 -0.000027 0.003703 0.002300
13.26906 4.29599 11.08830 -0.005606 -0.016688 -0.014836
12.52276 1.57779 15.66636 0.002547 -0.015451 -0.000670
10.01377 0.81385 14.89414 -0.004135 -0.007984 -0.002251
0.51767 9.38900 5.44220 -0.006076 0.006429 -0.005520
16.36368 11.72821 6.16756 0.000626 -0.026872 0.011914
0.53278 11.41111 3.65284 -0.004368 0.000050 0.001501
15.46482 7.75385 6.73700 -0.009215 0.002770 -0.002490
10.88666 6.06483 6.39549 0.029257 -0.004273 0.028585
13.94557 4.25264 8.48968 0.003797 -0.003655 0.011417
14.54543 9.18383 12.77904 0.001767 0.008952 0.010091
13.61412 7.85939 8.66674 0.001832 0.000978 -0.004730
15.83333 11.26321 13.91439 0.007690 0.005908 0.014906
16.06200 10.79925 11.30653 -0.010207 0.002713 -0.008667
13.67959 11.62039 12.34329 0.018021 -0.006232 0.000577
14.21342 7.24069 14.57727 0.013316 0.004942 -0.005629
12.59760 10.60477 2.75638 0.011077 0.008561 -0.006063
16.32144 14.09696 5.05317 0.009536 0.004395 -0.028788
13.70878 12.72236 1.66445 -0.002649 0.011121 0.013272
15.84554 16.66832 4.72201 -0.010950 0.014887 -0.011659
0.57625 15.38101 2.91327 0.004642 0.005410 0.004472
14.71896 14.80385 3.06790 -0.007237 0.008719 0.006696
14.78993 13.51276 7.21246 0.001131 -0.003700 -0.010198
12.38399 13.05162 8.36267 -0.003979 -0.003067 -0.008365
11.07188 8.24413 8.10723 0.004324 0.007049 -0.009086
15.17973 13.83776 14.42077 -0.007006 -0.006318 0.004826
13.09206 13.95420 10.85002 0.004343 0.003503 0.009625
14.18642 16.18510 15.19933 -0.005878 0.002443 0.006154
12.54662 16.13315 12.39784 -0.007061 -0.011722 -0.007018
11.74016 11.36934 0.36816 -0.005646 -0.003309 -0.000320
2.90680 3.62072 1.93866 0.007974 -0.002505 -0.005645
5.71951 5.27225 3.83890 -0.003898 -0.005064 -0.006379
0.40401 1.47086 6.83404 -0.004731 0.003862 0.005289
4.45372 3.53295 11.70041 -0.003982 0.002830 0.003418
15.38340 1.95976 15.84255 -0.006614 0.004780 0.001730
4.01226 8.37279 1.69443 -0.009078 0.012975 -0.002750
0.33078 7.94992 16.59769 -0.006736 0.007606 0.003923
4.87624 9.55792 4.37165 -0.001745 -0.003702 -0.007740
5.58504 11.08636 1.78209 -0.008588 -0.003676 -0.000416
1.62050 4.67510 7.75698 0.001800 0.000832 -0.010121
4.38003 6.85730 13.79643 0.004523 0.002554 -0.001494
0.62056 7.07581 9.44253 0.007230 -0.007608 -0.008310
2.57172 9.95872 13.00749 0.010351 -0.006248 -0.002545
0.10101 7.48178 13.21414 -0.006224 -0.003083 -0.004699
3.03218 11.73401 6.71075 -0.015433 0.002732 0.002286
0.95666 13.90018 7.57535 0.001565 0.011814 0.017096
1.39062 11.34913 9.27182 -0.012119 -0.009136 0.000567
3.54042 13.58816 9.10779 -0.008890 -0.001100 0.001503
10.15427 1.35534 4.93435 0.001982 -0.006438 0.015471
9.33606 5.98478 3.09197 -0.010212 0.004290 -0.012423
10.70978 2.36700 12.64559 -0.007145 0.001163 0.003589
7.34662 1.81379 9.63761 0.005185 0.008533 0.004902
6.22318 0.09434 14.60789 0.001583 0.008427 0.003924
8.39737 10.01720 4.26845 0.004813 0.005500 -0.006381
10.44275 11.92596 6.57789 0.007726 0.010646 0.007738
7.94387 6.92140 6.51595 -0.004235 0.005544 0.001936
7.98904 9.21103 10.11434 0.008103 -0.014053 -0.007361
10.28815 7.46491 12.61382 -0.003708 0.008459 0.000285
12.10172 9.63467 10.42855 0.014914 -0.001345 0.003677
6.79289 0.15554 1.68026 0.001580 -0.013901 -0.004827
6.50575 9.11125 15.88748 0.011174 -0.001917 -0.006959
9.01493 14.05243 3.74402 -0.014407 0.002540 0.003074
11.88960 15.57712 5.56818 -0.001431 -0.007109 0.004627
5.82663 13.54545 15.85176 0.003068 -0.000990 -0.000430
13.04896 2.26126 1.97885 0.006694 0.004014 0.022676
14.28658 2.17393 5.60405 0.011858 0.007082 -0.001450
16.36120 7.05141 4.11397 0.001556 -0.011170 -0.025493
0.40001 4.11463 3.68489 -0.009830 0.019340 0.010087
14.68602 16.49919 7.48488 -0.008329 0.007047 -0.002985
14.20811 5.96724 0.34990 0.013761 -0.010938 0.020941
11.88358 7.78476 16.14073 -0.005821 -0.004629 -0.003503
12.32161 8.72607 4.90058 -0.006064 0.005194 -0.011665
12.30655 5.03493 14.89784 -0.000865 0.003518 -0.003164
15.65622 15.84435 11.55356 0.005710 -0.003810 0.010789
14.38166 10.10393 0.58946 -0.006004 0.006064 -0.002906
3.82764 4.03713 5.37534 -0.005475 0.017523 -0.007749
1.42689 0.45008 11.64446 -0.002946 -0.001829 -0.000541
10.26007 3.50675 2.33013 -0.003645 -0.016406 -0.025103
6.95196 16.38955 7.85106 0.012579 -0.007861 -0.022160
6.74155 4.20207 14.13382 0.006353 0.008967 0.001911
8.94857 7.89780 16.42693 -0.006662 0.000330 -0.002569
6.88205 9.39533 7.04206 -0.003127 -0.007357 -0.000837
6.31276 13.75444 3.43454 0.003030 0.005403 -0.003193
8.25331 11.48166 8.30142 -0.014238 0.002436 0.002895
9.82834 14.52970 13.66551 -0.004283 -0.004371 -0.008426
14.56188 4.37314 13.26015 0.003524 -0.006088 0.006875
15.66904 9.35883 8.72475 0.010305 0.006506 -0.012914
4.09709 3.25075 6.80589 0.000983 0.004548 0.008455
4.43166 15.20163 12.02216 -0.008114 0.000028 -0.004467
8.57343 16.43050 6.95914 0.008524 -0.008687 -0.002171
10.12849 11.30389 1.30338 0.001684 0.004061 -0.011541
6.17985 2.93107 7.11470 0.005448 0.002562 0.008471
4.46894 3.73391 15.85562 -0.003639 -0.002999 0.005162
12.79786 12.11347 3.98973 -0.011497 -0.006823 0.003168
9.66034 14.71129 7.80849 -0.002005 0.004550 -0.007032
12.87475 11.77463 13.81011 0.007108 -0.000215 0.012940
14.80695 1.72109 13.00290 0.004204 0.011247 -0.004111
11.13317 6.76524 7.04736 -0.027033 -0.002854 -0.029019
14.86651 4.00651 8.68887 -0.017203 0.015408 0.005692
0.18980 16.56849 14.78241 0.002332 -0.003534 0.003116
16.15454 2.14731 11.99171 -0.009645 -0.003368 -0.000108
0.16288 5.32906 15.55968 -0.008611 -0.008787 0.002388
0.92193 9.48210 2.07540 -0.002864 -0.004636 -0.004493
16.08367 13.05555 10.14239 0.000598 -0.002888 -0.001447
4.27909 11.77322 11.80384 -0.003769 0.002375 0.005869
2.56455 14.41183 5.17169 0.001720 0.004116 -0.004515
1.52481 0.55126 4.22086 -0.017611 0.010121 0.009345
1.43351 14.83947 10.78624 0.002463 -0.000699 0.001332
9.14691 2.19596 0.52030 -0.001430 0.010068 -0.005074
9.26088 1.90540 7.66836 0.002684 0.008850 0.005734
7.02957 6.95262 0.81512 0.007178 -0.003209 0.001415
8.16718 8.92003 1.75326 -0.006720 -0.006614 0.002092
7.75998 6.51483 11.92419 -0.002782 0.017197 0.011617
8.48951 9.52914 13.73139 0.005514 0.006366 0.009029
11.41918 15.47661 16.59486 -0.001981 -0.003829 0.005233
8.26022 15.30219 0.28552 -0.013647 0.001281 -0.003476
7.03285 15.89162 4.35487 0.003808 -0.005889 -0.012342
10.35663 1.17947 9.78695 0.000811 0.005428 -0.000460
15.21969 12.11678 16.26517 -0.015624 -0.013019 -0.006739
12.69387 14.42191 14.11499 -0.001263 -0.000925 0.000603
3.49595 4.51764 1.70134 0.015145 -0.002561 -0.010137
5.40813 4.74113 2.92909 0.006073 0.007363 0.001889
5.34197 3.55154 12.34915 -0.003819 0.001801 -0.000269
0.04974 8.15891 0.87294 0.007481 -0.001101 0.003926
6.59453 10.66520 1.71008 -0.001613 -0.003608 -0.001108
0.57471 4.35715 7.65586 -0.002373 -0.006209 -0.003711
5.19652 6.41916 13.20522 -0.003562 0.004562 -0.000035
0.68038 8.16313 9.58405 0.000055 0.000338 0.000822
0.48820 7.72802 12.21553 -0.010469 -0.004256 0.007915
2.40142 11.71198 5.81342 -0.001753 0.003352 -0.001175
4.04595 14.30365 8.43968 -0.009410 -0.009841 -0.007463
9.35353 2.02470 5.27736 -0.002256 -0.002894 0.012240
8.49102 5.49726 3.59608 0.011482 -0.010268 0.000696
6.21785 0.73507 13.71615 0.007417 -0.006692 -0.010180
10.72531 10.86285 6.60225 -0.007682 0.006679 -0.002389
11.07491 9.96082 10.64763 0.028857 0.001753 0.002726
7.62116 0.80861 1.35364 -0.015675 -0.003289 0.002647
6.92187 10.00103 16.37604 -0.004092 -0.000245 0.003256
12.23733 14.88697 6.34733 -0.000901 0.003051 0.001341
6.36513 12.79726 16.44785 -0.009475 -0.000502 0.006075
15.37974 15.78176 7.92908 -0.009392 0.000145 0.009018
11.22357 7.38278 0.15856 -0.000090 0.008050 0.005569
11.40880 4.80155 15.49012 -0.013965 -0.015450 0.008888
15.04954 0.05760 11.35190 -0.002722 -0.005266 -0.005796
14.20914 9.08951 0.97121 0.008849 0.000521 0.006798
3.12534 2.85371 1.18439 0.010610 0.006076 -0.005351
6.11907 6.25191 3.54099 -0.003124 -0.010565 -0.000405
4.45840 4.43789 11.07544 -0.002239 -0.001394 -0.004652
16.12147 8.10603 15.97700 -0.000238 0.001811 -0.014326
5.23121 11.30675 0.76907 -0.001395 -0.003291 -0.001845
2.13674 4.42132 6.82020 -0.008925 0.003399 -0.004656
4.79561 7.64408 14.43735 0.002194 -0.002930 0.004085
16.24776 6.78269 9.34461 -0.001673 0.006346 -0.000037
0.42857 6.46207 13.46137 0.002554 -0.000279 -0.001582
3.24725 10.69006 6.97939 -0.002442 -0.001082 0.003212
4.29080 12.89365 9.50160 -0.012005 -0.005212 0.001589
10.96359 1.98289 4.54078 -0.003963 0.001015 0.015149
8.99856 6.32756 2.10454 -0.008997 0.002977 -0.007702
5.52198 15.95206 14.43437 0.004835 -0.007818 0.004980
11.02394 12.42864 5.79170 -0.009193 -0.009744 -0.007333
12.61206 10.47883 9.94439 0.001757 -0.000496 0.011441
6.39455 0.52210 2.64094 0.004121 -0.012902 -0.005096
6.54029 9.28804 14.80504 0.000322 0.002179 0.006321
11.39360 14.98487 4.79434 0.000157 -0.000738 -0.003396
5.62463 14.41153 16.49702 0.003645 -0.010167 0.010208
13.76689 15.97923 7.21614 -0.006680 0.001122 0.003235
11.26038 8.06634 15.28201 0.007674 -0.004549 0.001987
12.93085 4.13361 14.89375 -0.001263 -0.009104 -0.001292
15.16401 14.99186 11.06929 0.002921 0.005393 -0.003551
14.34845 10.06898 16.25832 0.001778 -0.002990 0.002423
3.22216 3.24204 2.91961 0.014293 0.003470 -0.008225
6.52288 4.69095 4.31688 -0.007357 0.005447 0.001132
4.52533 2.65565 11.04074 -0.005600 0.008991 0.002661
1.09642 8.68066 16.30219 0.006880 -0.000457 -0.003484
5.64946 12.03944 2.32610 0.005017 -0.004778 0.010574
2.08662 4.11053 8.57221 -0.011783 0.004854 -0.000887
3.63371 7.28851 13.11339 0.012124 0.004159 -0.002587
1.00787 6.59119 10.35197 -0.001852 0.001455 -0.008019
0.55214 8.18042 13.92748 -0.005589 -0.011961 0.006147
3.99449 12.19498 6.44308 -0.005284 0.003386 0.009458
3.11835 14.16794 9.93896 -0.004312 -0.000348 0.004999
9.75878 0.75170 4.10091 0.010481 0.008007 0.008879
9.63448 6.85884 3.68143 -0.014972 0.001944 0.007852
7.22335 16.33818 14.72407 0.003301 -0.006274 0.000704
9.37841 11.99640 6.32225 0.012174 0.000574 -0.001475
12.60309 9.44607 11.38546 -0.004074 0.018884 -0.003532
5.45440 9.02473 16.18958 0.014909 0.004101 0.008230
12.77306 16.04224 5.10999 -0.008813 -0.008551 0.000156
6.49125 13.85913 15.03542 -0.002581 -0.006486 0.002971
14.44362 0.54698 8.27633 -0.005320 -0.006068 0.006235
12.33722 8.70606 16.52209 -0.005700 -0.014610 -0.004950
11.97111 5.23117 13.87069 -0.000685 -0.002540 -0.006208
15.67313 15.65391 12.63463 0.001418 0.003611 0.003061
15.38667 10.42048 0.89501 -0.001653 -0.005704 0.004515
7.52287 3.67782 1.60825 0.004731 0.013068 -0.007103
8.14143 2.03283 13.59352 0.006942 -0.006099 -0.000962
12.85635 8.10367 2.28573 -0.002551 -0.002276 -0.002333
13.97627 9.75940 7.00861 -0.003014 -0.002394 -0.002882
1.15840 0.76786 6.43846 -0.005799 -0.001279 0.010080
15.67205 2.85652 15.26923 0.001678 0.000492 -0.000079
3.32648 7.73580 2.27269 -0.003162 -0.004202 0.002966
5.69625 8.82763 4.40863 -0.001005 -0.006145 -0.003584
2.29765 9.43012 12.08361 -0.002464 0.005377 0.006063
0.53638 14.38010 8.46987 -0.012424 0.001470 0.000895
0.75219 10.73562 8.61338 -0.004736 -0.009029 -0.002430
10.31006 2.83895 11.73989 0.007497 -0.005752 0.004283
8.14685 1.56780 10.35520 -0.010820 -0.004659 0.001108
8.04168 9.06321 4.68006 -0.002264 0.009758 0.007880
7.27146 6.92099 5.64579 0.012101 -0.007194 -0.008811
10.20045 8.25946 11.86365 0.012245 -0.004546 -0.012302
9.15849 13.10292 3.21010 -0.002946 0.010266 -0.009170
12.49252 15.59472 1.73131 0.005801 0.015515 -0.001624
14.13936 2.90814 6.40819 -0.002401 0.003078 0.001315
15.56614 7.69587 3.69663 -0.002311 0.011140 -0.004156
1.21664 4.35510 4.38745 0.004871 -0.000936 -0.007006
15.03274 5.36580 16.69491 -0.000756 0.003726 -0.004467
11.79354 7.80870 5.19381 -0.007090 0.006813 -0.002973
0.66416 2.45042 6.40610 0.001766 0.000078 0.004851
15.08273 2.32615 0.07304 -0.001850 -0.002759 -0.006665
4.93471 7.79434 1.53391 -0.001016 -0.007050 -0.003182
4.01258 9.12763 4.89416 0.003999 -0.008027 -0.002991
2.55354 9.23658 13.83609 -0.003575 0.007823 0.003740
1.51751 14.69193 7.05336 0.002564 -0.004116 -0.003874
2.17212 10.68393 9.67762 -0.002457 0.005341 0.001470
10.97512 3.17735 13.33745 -0.000576 -0.005259 0.000757
6.64204 2.48712 10.15159 -0.001242 -0.005615 0.001639
9.17713 10.40510 4.93570 -0.009790 0.006335 0.002294
7.96199 5.90047 6.92153 0.005422 0.001261 0.002367
10.03449 7.90518 13.58721 0.009459 0.003998 0.000341
9.84055 14.72792 3.48635 -0.003056 -0.010580 -0.004961
12.09938 1.98565 1.49624 0.037941 0.001314 -0.003149
14.63709 2.70182 4.70918 0.004140 -0.008783 -0.005096
0.53753 7.13146 3.42596 0.007938 0.004337 0.002638
0.07866 3.08370 3.91081 0.010626 0.003550 -0.011272
14.67408 6.85887 0.79788 0.002381 0.001196 0.000393
13.39143 8.57322 5.09813 -0.006137 -0.000206 0.006345
10.09940 13.91941 1.29738 -0.003764 0.000794 0.002920
13.74570 1.40915 1.90970 -0.011155 0.014308 -0.000142
11.63988 1.24296 15.35994 0.008401 -0.000800 -0.001629
15.24298 4.98216 5.49306 0.012989 -0.011361 0.004155
13.30443 1.73737 5.37556 0.003629 0.004855 -0.004626
15.04461 10.36300 4.45988 0.002814 -0.002698 -0.002593
11.96896 9.54230 5.54363 -0.002061 -0.007663 -0.005870
1.15951 12.58522 11.74547 0.016678 0.013647 -0.001613
1.80563 10.72020 13.21391 0.002332 -0.013984 0.002811
9.78551 6.37258 8.89410 0.002272 -0.018793 0.011125
11.62060 1.81249 12.39808 -0.007130 0.006783 0.000211
12.87277 2.47133 3.04517 0.001912 -0.000842 0.001889
9.51812 0.14585 15.42934 -0.004384 -0.011865 0.006051
5.34283 8.77240 12.71836 0.006200 0.001042 0.002859
7.00739 9.69392 10.01071 0.013073 -0.012993 -0.004634
8.94716 12.38443 12.18217 0.003914 0.006125 -0.002618
5.65607 10.52990 7.83585 -0.005672 0.005713 0.011472
8.75046 9.97683 10.31074 -0.014861 -0.000947 0.003599
7.94086 8.51269 10.95913 -0.009053 -0.004217 -0.001749
7.92449 11.77746 14.58183 0.015278 -0.007069 -0.007174
11.33466 7.13229 12.64159 -0.001852 -0.002387 -0.004070
4.18795 8.57126 6.82940 0.002695 -0.002866 -0.005280
3.55938 8.55485 0.70905 0.000550 0.002199 -0.011081
11.72729 3.63027 6.73805 -0.009526 0.008356 -0.008750
8.95515 7.16248 6.17137 -0.006772 0.003860 0.002057
10.43917 11.79806 9.38178 0.004565 -0.009700 0.005543
9.04525 13.86124 4.82747 -0.003537 -0.001260 -0.008115
13.27222 5.30557 5.80904 -0.056893 0.015967 0.008494
7.56153 10.72911 4.27097 -0.001027 0.001160 0.004930
5.19260 10.45599 4.92087 -0.005819 -0.010472 0.005944
4.07402 13.01057 3.87459 -0.006879 -0.002172 -0.003808
4.44282 1.25358 2.78415 -0.012873 -0.001500 0.000597
3.18216 0.56256 5.86723 -0.009917 -0.006135 -0.007675
14.32793 11.49118 8.67616 0.007323 0.003044 -0.007825
10.12645 8.37513 8.37554 0.006954 0.017096 0.001175
4.92133 14.36062 5.72164 0.007427 -0.000356 0.005042
6.16240 13.57232 6.67027 -0.000520 0.004482 0.008615
11.87644 6.89463 10.17418 0.004043 0.013311 -0.013598
13.62273 12.46610 11.82892 -0.001951 -0.004781 0.007618
13.24851 11.61160 6.45099 0.003519 -0.000272 -0.003640
12.89462 13.56171 9.95768 -0.003764 -0.002699 -0.010901
0.27502 3.08875 1.19051 0.014048 0.000554 -0.014847
2.42726 6.60146 5.06629 0.000775 0.000675 -0.003563
1.43030 15.02887 13.28248 -0.000010 -0.001960 0.005372
5.13647 13.11375 11.78991 0.006047 -0.002695 0.000287
13.56718 14.08174 16.39224 0.007237 -0.001824 0.007618
13.19802 0.18300 12.54376 0.010219 0.001454 -0.006226
-----------------------------------------------------------------------------------
total drift: 0.094663 0.024741 -0.099734
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1107199079 eV
energy without entropy= -2429.1443212138 energy(sigma->0) = -2429.12192034
d Force = 0.3140202E-02[ 0.136E-02, 0.492E-02] d Energy = 0.3118957E-02 0.212E-04
d Force = 0.1603542E+01[ 0.160E+01, 0.161E+01] d Ewald = 0.1603543E+01-0.109E-05
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--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003119 1 .order -0.003140 -0.004918 -0.001363
(g-gl).g = 0.118E-01 g.g = 0.116E-01 gl.gl = 0.169E-01
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho =-0.156E-03
gamma = 0.69892
trial = 0.42796
opt step = 0.59203 (harmonic = 0.59203) maximal distance =0.00462682
next E = -2429.111002 (d E = -0.00340)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.1008228E-03 (-0.9601174E-02)
number of electron 1276.0000642 magnetization
augmentation part 63.0211640 magnetization
free energy = -0.242911082216E+04 energy without entropy= -0.242914477392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1840440E-03 (-0.2325685E-03)
number of electron 1276.0000642 magnetization
augmentation part 63.0218506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
0.8881
free energy = -0.242911100621E+04 energy without entropy= -0.242914531525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2245494E-04 (-0.1017077E-04)
number of electron 1276.0000642 magnetization
augmentation part 63.0215044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.0779 1.0779
free energy = -0.242911098375E+04 energy without entropy= -0.242914534933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) : 0.7981202E-05 (-0.8539933E-05)
number of electron 1276.0000642 magnetization
augmentation part 63.0215044 magnetization
free energy = -0.242911097577E+04 energy without entropy= -0.242914565805E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4290 2 -89.2058 3 -87.7295 4 -88.6501 5 -88.9700
6 -89.3006 7 -89.3038 8 -88.9094 9 -88.1808 10 -88.9205
11 -88.7743 12 -87.5345 13 -88.5693 14 -88.5595 15 -87.9711
16 -88.4485 17 -89.3410 18 -88.3291 19 -89.4726 20 -89.0766
21 -87.2634 22 -88.6902 23 -87.7453 24 -88.4956 25 -88.9794
26 -88.1500 27 -88.5756 28 -88.0162 29 -88.6997 30 -88.0976
31 -88.1182 32 -88.6381 33 -88.5813 34 -87.8152 35 -87.7676
36 -88.1019 37 -88.4899 38 -88.2716 39 -88.2332 40 -88.4162
41 -88.0378 42 -88.0789 43 -88.7085 44 -89.1646 45 -89.3423
46 -88.6550 47 -87.8664 48 -88.3854 49 -87.8812 50 -88.7545
51 -88.4501 52 -89.1961 53 -89.0113 54 -87.5214 55 -89.0289
56 -88.3351 57 -88.9516 58 -88.4469 59 -88.7547 60 -88.1640
61 -89.2455 62 -89.0344 63 -88.8384 64 -89.1454 65 -89.4115
66 -88.5248 67 -88.7053 68 -88.7820 69 -88.0939 70 -75.1572
71 -75.5633 72 -75.2966 73 -75.0725 74 -75.1311 75 -74.8334
76 -75.1600 77 -75.4577 78 -74.9779 79 -75.3867 80 -75.0174
81 -74.6918 82 -74.7512 83 -75.1810 84 -75.4450 85 -74.9398
86 -75.0428 87 -74.8226 88 -75.2287 89 -75.3052 90 -75.3350
91 -75.0221 92 -75.7030 93 -75.3001 94 -74.9637 95 -75.0966
96 -75.3581 97 -74.3237 98 -75.0349 99 -75.0916 100 -75.4085
101 -75.2230 102 -74.6140 103 -74.6446 104 -75.1954 105 -75.2305
106 -75.3029 107 -74.9182 108 -75.1347 109 -74.9077 110 -75.4399
111 -75.0934 112 -74.7604 113 -74.8695 114 -74.6050 115 -75.1810
116 -74.4899 117 -75.3980 118 -75.0220 119 -74.7477 120 -74.8136
121 -74.7455 122 -75.1896 123 -74.9388 124 -75.5355 125 -74.2594
126 -75.1053 127 -75.0209 128 -74.8530 129 -75.2776 130 -74.9218
131 -74.7627 132 -75.2811 133 -75.1140 134 -75.1510 135 -74.6445
136 -74.6958 137 -74.8659 138 -74.9118 139 -75.1908 140 -75.0820
141 -75.0783 142 -75.3965 143 -75.2065 144 -74.3598 145 -74.9374
146 -75.2223 147 -75.1936 148 -75.2086 149 -75.2152 150 -74.4311
151 -75.0589 152 -75.1158 153 -74.9955 154 -75.1469 155 -74.9966
156 -75.1754 157 -74.6506 158 -75.2305 159 -75.1960 160 -75.1893
161 -75.0904 162 -75.4294 163 -75.3243 164 -75.0233 165 -75.2091
166 -74.9259 167 -74.8601 168 -74.9315 169 -74.7532 170 -74.5865
171 -75.4211 172 -52.2875 173 -52.7827 174 -52.6500 175 -52.6484
176 -52.3488 177 -52.2004 178 -52.3643 179 -52.2666 180 -52.1379
181 -52.6964 182 -52.6836 183 -52.6361 184 -52.6650 185 -52.4898
186 -52.3031 187 -52.2830 188 -52.4251 189 -52.0739 190 -52.3221
191 -52.2316 192 -52.0048 193 -52.5221 194 -52.5463 195 -52.4014
196 -52.3800 197 -52.3931 198 -54.0124 199 -52.4281 200 -52.2511
201 -55.8214 202 -52.3419 203 -52.3096 204 -52.1837 205 -52.3385
206 -53.8415 207 -52.2699 208 -52.6026 209 -52.4175 210 -52.0092
211 -52.1882 212 -51.9363 213 -52.4299 214 -51.9475 215 -52.2160
216 -52.6166 217 -35.5321 218 -34.8398 219 -34.6786 220 -35.3002
221 -34.9968 222 -34.7166 223 -35.2107 224 -35.1368 225 -35.2160
226 -35.0100 227 -35.2816 228 -35.1015 229 -39.5527 230 -38.0437
231 -39.2955 232 -38.5839 233 -38.2002 234 -38.8225 235 -38.9243
236 -37.8456 237 -38.3333 238 -39.4072 239 -38.2300 240 -39.3169
241 -34.8003 242 -35.8256 243 -34.7979 244 -35.2327 245 -34.9322
246 -35.4146 247 -35.2981 248 -39.7390 249 -34.8962 250 -35.1349
251 -34.9170 252 -34.7972 253 -34.8599 254 -34.8991 255 -34.9441
256 -35.1561 257 -38.8378 258 -35.0947 259 -35.0933 260 -35.0320
261 -34.6667 262 -36.1331 263 -36.5440 264 -36.4350 265 -36.2645
266 -36.1047 267 -36.6583 268 -36.4865 269 -36.4575 270 -36.3546
271 -36.0784 272 -35.9909 273 -36.0684 274 -36.1435 275 -36.3243
276 -36.3227 277 -36.1355 278 -37.0587 279 -36.1867 280 -36.1027
281 -36.1676 282 -35.8742 283 -35.7460 284 -35.7404 285 -36.2527
286 -36.4965 287 -36.0724 288 -36.5934 289 -36.4198 290 -36.2033
291 -36.0427 292 -36.7536 293 -36.5695 294 -36.3949 295 -36.3258
296 -36.1008 297 -35.9299 298 -36.0731 299 -36.0644 300 -36.3794
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306 -36.0924 307 -35.8582 308 -35.8099 309 -35.7194 310 -35.9776
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316 -36.0005 317 -36.4944 318 -36.5830 319 -36.4820 320 -36.3673
321 -36.2351 322 -35.8803 323 -36.2276 324 -36.0779 325 -36.3893
326 -36.2133 327 -35.9988 328 -36.2138 329 -36.1927 330 -36.1441
331 -36.0260 332 -35.9158 333 -35.8912 334 -36.0365 335 -36.4352
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346 -36.4189 347 -35.9384 348 -36.5847 349 -36.3381 350 -36.4026
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356 -36.5275 357 -36.3408 358 -36.2138 359 -36.7292 360 -36.2442
361 -36.0625 362 -36.1177 363 -36.5543 364 -36.3801 365 -36.4599
366 -35.8112 367 -36.6208 368 -36.2841 369 -36.0742 370 -36.2736
371 -36.1671 372 -35.9916 373 -36.1908 374 -36.5794 375 -36.5430
376 -36.3699 377 -36.3767 378 -35.0457 379 -36.1939 380 -37.9880
381 -34.6558 382 -36.1850 383 -35.3793 384 -36.3396 385 -34.9127
386 -36.3877 387 -35.0486 388 -35.8497 389 -36.2241 390 -38.6318
391 -39.2665 392 -36.3356 393 -38.7405 394 -39.2442 395 -36.3266
396 -36.3295 397 -34.9196 398 -36.2705 399 -35.3084 400 -36.0803
401 -34.4943 402 -36.1275 403 -34.7068 404 -36.1527 405 -34.5595
406 -36.2711 407 -36.1475 408 -35.2496 409 -35.5559 410 -38.8161
411 -35.1745 412 -38.6518 413 -35.5500 414 -39.2603 415 -34.8416
416 -38.7222 417 -35.1670 418 -38.6093 419 -34.5954 420 -39.0565
421 -35.0128 422 -39.3035 423 -34.7671 424 -38.3033
E-fermi : -0.5254 XC(G=0): -7.8362 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.4703 2.00000
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151 -9.7429 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.31780 -9211.31433 -8223.11023 -592.18611 -243.14301 -628.66141
Hartree 10528.94707 10745.19707 11587.12663 -381.47763 -137.06199 -556.65609
E(xc) -5347.38251 -5348.07750 -5348.26244 -0.27359 -0.90828 -0.30437
Local -17252.05737-17406.61574-19262.11631 961.31695 323.33978 1187.80145
n-local -909.72819 -912.03717 -914.09322 -4.43479 3.97976 -2.55422
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Kinetic 20562.52535 20560.77594 20575.35091 17.73793 48.65363 -6.62077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.9133635 -28.2428682 -39.0566528 1.8848528 -3.1232265 -5.9878874
in kB -7.8712775 -9.7020874 -13.4168759 0.6474911 -1.0729015 -2.0569797
external PRESSURE = -10.3300803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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0.175E+02 -.130E+02 -.482E+00 -.213E+02 0.168E+02 0.153E+01 0.386E+01 -.375E+01 -.105E+01 0.315E-04 0.397E-04 -.125E-03
0.207E+02 -.222E+02 0.725E+01 -.210E+02 0.253E+02 -.860E+01 0.349E+00 -.312E+01 0.136E+01 0.131E-02 -.107E-02 -.221E-02
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0.217E+02 0.863E+01 -.471E+02 -.227E+02 -.763E+01 0.526E+02 0.913E+00 -.100E+01 -.547E+01 -.849E-03 0.477E-04 0.546E-02
0.344E+02 0.300E+02 -.520E+02 -.381E+02 -.352E+02 0.563E+02 0.373E+01 0.520E+01 -.430E+01 -.103E-03 -.332E-03 0.211E-03
0.146E+00 0.849E+02 -.533E+01 -.832E+00 -.929E+02 0.733E+01 0.692E+00 0.794E+01 -.200E+01 -.252E-03 -.239E-04 -.448E-03
0.495E+02 -.135E+02 -.123E+02 -.546E+02 0.161E+02 0.119E+02 0.516E+01 -.257E+01 0.366E+00 0.706E-04 -.314E-03 -.957E-04
0.326E+02 -.352E+02 0.195E+02 -.358E+02 0.422E+02 -.219E+02 0.315E+01 -.699E+01 0.238E+01 -.798E-04 -.207E-03 0.138E-03
0.132E+02 0.650E+02 0.577E+02 -.137E+02 -.710E+02 -.632E+02 0.531E+00 0.601E+01 0.546E+01 -.315E-03 -.133E-03 0.216E-03
-.233E+02 -.297E+02 -.159E+02 0.272E+02 0.337E+02 0.170E+02 -.392E+01 -.408E+01 -.113E+01 0.191E-03 -.639E-03 -.192E-03
0.177E+02 0.300E+02 -.486E+02 -.181E+02 -.336E+02 0.531E+02 0.317E+00 0.359E+01 -.445E+01 0.299E-03 -.921E-04 -.346E-03
0.272E+02 -.911E+00 -.162E+02 -.293E+02 0.271E+01 0.176E+02 0.218E+01 -.181E+01 -.139E+01 0.150E-03 -.635E-04 -.131E-03
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-.107E+01 -.330E+02 0.935E+01 0.377E+00 0.357E+02 -.109E+02 0.701E+00 -.276E+01 0.154E+01 -.500E-03 -.805E-03 0.290E-03
0.709E+01 0.801E-01 0.421E+02 -.932E+01 0.733E+00 -.469E+02 0.223E+01 -.811E+00 0.481E+01 -.362E-03 -.464E-03 0.156E-04
0.107E+02 0.158E+02 0.696E+01 -.110E+02 -.185E+02 -.515E+01 0.305E+00 0.263E+01 -.181E+01 0.154E-02 0.436E-02 -.204E-02
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0.146E+02 0.332E+02 -.170E+02 -.152E+02 -.351E+02 0.195E+02 0.643E+00 0.192E+01 -.249E+01 0.411E-04 -.318E-03 0.170E-03
0.127E+02 0.118E+02 -.347E+02 -.125E+02 -.128E+02 0.400E+02 -.206E+00 0.950E+00 -.534E+01 0.391E-03 0.708E-03 0.172E-03
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0.407E+02 -.276E+02 -.558E+01 -.449E+02 0.311E+02 0.564E+01 0.414E+01 -.354E+01 -.545E-01 -.476E-03 0.981E-04 0.438E-03
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0.390E+01 -.229E+02 0.574E+02 -.690E+01 0.251E+02 -.641E+02 0.299E+01 -.221E+01 0.669E+01 -.109E-03 0.108E-02 0.100E-03
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0.678E+02 -.194E+02 -.762E+01 -.751E+02 0.204E+02 0.950E+01 0.734E+01 -.103E+01 -.188E+01 0.584E-03 -.238E-02 -.650E-03
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0.631E+02 -.373E+02 0.432E+02 -.697E+02 0.411E+02 -.458E+02 0.661E+01 -.378E+01 0.258E+01 -.175E-03 0.981E-04 0.168E-03
0.907E+01 0.497E+01 -.191E+02 -.958E+01 -.756E+01 0.209E+02 0.507E+00 0.260E+01 -.174E+01 -.380E-03 -.706E-03 -.189E-02
0.632E+01 -.475E+02 0.413E+02 -.700E+01 0.541E+02 -.453E+02 0.677E+00 -.655E+01 0.394E+01 0.130E-03 -.257E-03 0.281E-03
0.159E+02 0.296E+02 0.173E+02 -.168E+02 -.312E+02 -.199E+02 0.975E+00 0.161E+01 0.263E+01 0.127E-03 -.674E-03 0.418E-04
0.173E+01 0.439E+02 0.524E+02 -.309E+01 -.470E+02 -.591E+02 0.136E+01 0.308E+01 0.669E+01 0.237E-03 -.903E-04 0.270E-03
0.119E+02 0.699E+01 0.227E+01 -.136E+02 -.901E+01 -.384E+01 0.169E+01 0.202E+01 0.156E+01 0.123E-02 0.990E-03 0.176E-02
0.314E+02 -.241E+02 -.274E+02 -.365E+02 0.269E+02 0.327E+02 0.512E+01 -.274E+01 -.526E+01 -.107E-02 -.115E-02 0.189E-03
0.290E+02 0.111E+02 0.179E+02 -.322E+02 -.116E+02 -.185E+02 0.314E+01 0.544E+00 0.598E+00 -.666E-04 0.131E-04 -.107E-03
0.388E+02 0.854E+02 0.620E+01 -.425E+02 -.924E+02 -.642E+01 0.374E+01 0.693E+01 0.224E+00 0.157E-03 -.279E-03 0.560E-04
0.812E+01 -.504E+01 -.234E+02 -.866E+01 0.390E+01 0.263E+02 0.543E+00 0.114E+01 -.295E+01 -.823E-04 -.665E-03 0.109E-03
-.419E+02 -.484E+02 -.411E+01 0.468E+02 0.540E+02 0.542E+01 -.490E+01 -.560E+01 -.131E+01 0.194E-03 0.110E-03 -.291E-03
-----------------------------------------------------------------------------------------------
0.125E+03 0.858E+02 0.171E+02 0.391E-12 -.867E-12 -.596E-12 -.125E+03 -.858E+02 -.172E+02 0.843E-02 0.243E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16499 0.82707 15.93309 -0.008378 -0.000497 -0.000920
3.83542 1.28182 7.95888 0.003392 -0.022139 -0.004925
1.09522 4.07464 1.94900 -0.006325 -0.020100 -0.032325
4.31647 5.42236 5.02694 0.004026 -0.001517 0.007176
0.85152 1.43692 8.63587 0.014420 0.000126 -0.002488
2.91969 1.27630 15.01191 0.013793 -0.008677 0.008174
0.12856 3.14983 11.11178 -0.006394 0.009465 -0.003289
2.90065 3.39513 12.69139 -0.012010 0.010558 0.026975
0.96110 6.20895 16.46213 0.010007 -0.009807 0.007006
4.49785 7.30865 7.52868 -0.000695 0.012949 0.010104
1.39667 10.84460 2.37568 0.018071 -0.009187 0.001339
4.37153 9.95629 2.62411 -0.004116 0.004782 0.013143
1.68701 6.49453 8.04941 0.014996 0.011438 -0.007248
3.53259 5.55190 14.80161 0.002413 0.004769 0.004270
0.33267 12.00342 10.64837 -0.002957 -0.002941 0.002188
4.24205 10.74820 12.89640 0.005888 0.011539 0.003230
1.65994 12.86146 16.75561 0.012496 0.006922 0.000307
3.93045 14.28964 4.60549 0.000353 -0.002606 0.000922
1.18375 15.70888 1.43146 -0.002104 0.011396 0.008445
3.44304 0.21272 3.03675 0.005020 -0.008993 -0.008031
2.23299 12.63641 8.16302 -0.000771 0.004123 -0.001479
4.26490 12.84972 15.16490 -0.010191 0.009707 -0.015429
0.67086 16.10684 10.86809 0.008891 -0.013037 -0.015986
2.85899 15.24796 13.58755 -0.007729 0.009059 -0.014683
5.75124 1.06441 16.10144 0.000058 0.000628 -0.005432
10.74082 0.17275 6.24325 -0.010766 0.010519 0.005854
7.99892 3.11608 0.31589 0.004823 -0.014283 -0.012943
10.72501 4.77689 2.95428 -0.005854 -0.018830 -0.018938
6.47157 0.25868 9.15792 -0.001217 -0.009999 0.004049
9.42519 1.30168 13.41499 -0.024529 -0.000927 -0.015595
8.15084 2.71080 8.21143 0.002646 0.004642 -0.021114
9.91855 5.03701 9.46039 0.002110 0.002952 0.013843
7.82881 5.00638 14.71543 -0.016910 -0.006823 0.006683
11.86452 4.84254 5.89935 -0.030156 -0.052989 0.005282
7.49507 7.59374 16.31063 0.008022 -0.010167 -0.001296
9.08703 9.76122 2.57006 -0.020422 -0.001669 0.000769
7.26046 8.11887 7.73193 -0.001683 0.018139 -0.011018
9.13912 6.05380 12.27815 -0.019806 0.000271 0.015028
8.94996 10.92097 13.92763 -0.007677 -0.002989 -0.004014
10.30989 14.49521 16.72398 0.004361 0.006612 -0.012603
10.72653 12.70225 8.24478 0.009903 -0.004203 -0.000569
7.36850 14.80560 3.38361 -0.007394 -0.010187 0.003816
6.99786 12.24593 8.35076 0.022919 -0.004150 0.005704
11.34960 11.81581 15.58427 -0.009879 -0.000738 0.006540
6.87420 14.27071 10.85435 0.008891 -0.011388 0.006635
9.46255 15.08604 12.35465 -0.008496 0.000206 -0.002479
15.45138 0.82924 6.13955 0.003335 0.009217 -0.006109
13.52554 4.95963 1.73881 0.001918 -0.000152 0.018190
15.69996 5.29871 4.11226 0.046843 -0.014117 -0.056487
11.66743 0.94783 9.14578 0.000125 0.006908 0.005157
13.94234 1.11707 15.03363 0.003686 -0.021712 0.004681
12.83074 3.77536 9.59744 -0.007052 -0.002690 0.008896
14.51766 4.95391 11.90456 0.004483 0.008885 0.010348
13.15270 6.51154 15.65768 0.007373 0.021635 0.002300
0.08024 7.83172 5.73686 -0.005055 0.023169 0.021652
12.07247 9.05654 3.10938 -0.033671 -0.011414 -0.006279
16.41487 10.71815 4.89651 -0.018890 0.033435 -0.001659
14.68705 8.73896 7.80483 -0.013113 -0.004639 0.005036
14.93626 7.62934 13.17797 0.000865 0.002904 -0.017240
12.14869 8.11653 9.37902 0.005766 -0.008799 0.005991
15.04340 10.72483 12.57759 -0.000324 -0.016670 -0.010187
13.10909 11.23531 1.30837 -0.016815 -0.009491 0.031280
16.26409 13.33880 6.49521 -0.004349 -0.010218 -0.004110
13.41598 13.86180 2.81553 -0.011386 0.005826 0.001772
16.00520 15.23967 3.95697 0.015871 -0.008558 0.001264
13.70341 12.35989 7.64060 -0.004492 -0.000334 -0.002935
15.88172 12.48135 15.01535 -0.009264 -0.009334 -0.017682
12.18008 15.32187 11.05243 0.005452 -0.004037 -0.002006
13.82959 14.59686 15.03019 0.006140 0.023216 -0.007680
0.15001 16.62381 0.57246 -0.008459 0.013703 0.002174
4.55817 2.69354 7.46766 -0.013155 -0.004544 -0.010711
4.77845 6.10028 6.45424 -0.001069 0.000816 -0.008464
3.05808 6.27188 4.38573 0.016356 -0.016690 -0.001738
2.47751 1.68482 8.76267 -0.010539 0.006226 0.009982
0.51955 16.66830 9.30214 0.003014 0.004033 0.000386
2.91349 2.00127 13.55611 0.004110 -0.000260 -0.000628
0.11332 2.60633 9.56318 -0.003471 0.001692 -0.002510
2.66323 4.61779 13.75538 -0.003982 -0.003742 -0.019280
1.62986 3.41712 11.65028 -0.011712 0.001766 -0.003239
1.58647 1.69343 15.85376 -0.011303 -0.004068 0.011899
0.93111 5.55387 1.20766 0.010309 0.012588 -0.016468
2.96496 10.85139 2.74580 -0.003948 -0.003878 0.004097
3.23107 6.92853 8.47820 0.002845 0.001950 0.000139
1.36342 7.16428 6.53658 0.010372 -0.013568 0.003046
4.59488 11.47583 14.32789 -0.001612 -0.014738 -0.000270
5.44979 9.70680 12.46642 -0.005440 0.010261 0.002744
2.48588 6.25652 15.84050 0.004563 0.003649 0.011007
1.08959 11.79657 1.08455 -0.011591 -0.004993 -0.014785
4.21249 15.55698 3.57692 -0.006280 0.005852 0.004764
1.55495 14.35422 0.63212 0.001723 -0.006818 -0.002774
3.57266 0.24960 6.72022 0.007296 0.021620 0.013192
2.46478 0.81590 4.25335 0.020241 0.000655 -0.014357
2.55647 16.56311 1.70645 0.008075 0.014062 0.017077
3.51041 13.85471 14.11951 0.007189 -0.018676 0.002451
2.95563 16.34294 14.81563 -0.006310 0.013582 0.013977
5.58746 13.98369 11.83622 -0.000184 0.006549 -0.004981
3.67702 15.78955 12.28834 0.009674 -0.009830 -0.016257
3.20462 12.50813 16.38432 -0.004210 -0.001869 0.017538
0.77685 12.76965 15.38423 0.002805 0.005360 0.002702
5.75462 0.13945 0.72593 -0.007888 0.009051 -0.008640
6.75571 2.31655 16.36601 0.016129 0.016103 -0.001579
11.31673 4.36915 4.42487 0.021656 -0.020995 0.040924
11.96357 5.38077 2.04786 0.006947 -0.001931 -0.013337
9.41442 15.97046 6.78055 -0.005281 0.014586 -0.004358
4.86504 0.56867 8.98923 -0.007344 0.007774 -0.010943
6.68906 15.77163 10.27929 -0.002520 0.011951 -0.003227
9.67337 5.08042 11.07341 0.006973 -0.013285 -0.029685
11.40717 4.42284 9.18629 -0.023075 0.006919 -0.018159
8.77991 4.11831 8.76244 0.007780 0.014486 0.005539
4.24406 1.72808 15.88750 -0.001981 -0.000303 -0.001463
8.45461 4.32159 16.07093 0.003660 -0.005928 -0.004432
7.29005 6.50598 15.06815 0.010320 -0.003087 -0.006621
10.50849 8.93225 2.64410 0.022531 -0.008057 -0.003271
9.31307 11.22703 1.84716 -0.003821 -0.007867 -0.001804
5.85835 7.53287 8.41358 0.014521 0.012959 0.006476
7.15455 2.98839 6.93899 -0.001178 0.003206 0.004908
8.35863 8.48061 8.91755 0.003026 0.005509 0.011936
10.27525 10.78897 14.91550 0.014988 0.004788 0.011290
9.34280 11.52779 12.44609 0.004134 -0.008872 0.020551
9.04243 5.10924 13.62372 0.005904 0.006235 0.003060
4.63755 4.67179 15.63518 -0.000594 -0.003139 -0.009551
8.93483 15.34737 16.32212 0.019529 -0.007873 -0.004245
12.95846 13.06540 4.17005 -0.006410 -0.009551 -0.017092
7.33074 15.53189 1.84846 0.005724 0.019266 0.011984
9.83133 14.03033 8.51477 0.012213 -0.005042 0.001507
6.97886 13.12306 6.96066 -0.025314 0.008854 -0.006950
5.69430 11.23974 8.50381 0.013905 -0.000788 -0.015115
12.76623 11.82916 14.80038 -0.015053 -0.000180 -0.009637
6.94143 13.14583 9.70433 -0.004770 -0.005296 0.002322
9.03681 16.65789 12.48807 0.010877 0.003423 0.007290
10.63231 14.85414 11.25611 0.012303 0.010967 0.004217
8.19904 14.18364 11.80211 -0.006277 0.001847 0.002563
10.61254 13.27417 15.66679 0.011632 -0.006092 -0.001368
12.22573 14.89477 2.34988 -0.012225 -0.033713 0.034796
13.63263 3.37545 1.30435 -0.003891 0.005754 0.016845
14.39255 5.19370 3.11789 0.028102 -0.008386 0.034977
11.49698 0.90911 7.52546 0.004159 0.021297 0.003034
12.30514 16.22268 9.68962 0.002108 -0.008332 0.017543
13.94876 1.46454 13.38833 0.011052 0.009128 -0.001925
12.70377 2.14435 9.59225 0.001297 0.008872 0.001405
14.38194 6.58543 11.99796 0.007747 -0.004930 0.001968
15.92613 4.53102 11.13608 -0.002141 0.000862 0.004646
13.26903 4.29584 11.08844 -0.004846 -0.016199 -0.015229
12.52282 1.57779 15.66633 -0.002055 -0.017620 -0.002522
10.01379 0.81368 14.89413 -0.004624 -0.006191 -0.005267
0.51753 9.38911 5.44190 0.000269 -0.003126 0.001231
16.36397 11.72817 6.16736 -0.000770 -0.024221 0.013832
0.53287 11.41110 3.65271 -0.005948 -0.003211 0.004018
15.46440 7.75366 6.73690 -0.002698 0.006104 -0.003354
10.88546 6.06381 6.39521 0.030974 0.037785 0.060597
13.94528 4.25289 8.48976 0.036425 -0.010984 0.015341
14.54558 9.18381 12.77926 0.001862 0.010912 0.009074
13.61418 7.85932 8.66691 0.007713 0.004645 -0.009754
15.83368 11.26313 13.91410 0.009124 0.013741 0.025807
16.06205 10.79925 11.30655 -0.010516 0.005049 -0.008419
13.67959 11.62031 12.34347 0.016555 -0.007015 0.002391
14.21352 7.24049 14.57720 0.008529 0.003589 0.001119
12.59739 10.60465 2.75666 0.018096 0.018518 -0.018400
16.32188 14.09695 5.05298 0.007019 0.002484 -0.024532
13.70875 12.72243 1.66442 -0.002747 0.011470 0.014297
15.84563 16.66825 4.72215 -0.014850 0.021419 -0.007623
0.57600 15.38123 2.91332 0.001902 0.004413 0.007635
14.71894 14.80365 3.06810 -0.013125 0.007434 0.004388
14.79003 13.51272 7.21218 0.002718 -0.001690 -0.010428
12.38418 13.05179 8.36257 -0.005480 -0.006999 -0.010554
11.07194 8.24500 8.10721 0.005384 0.001863 -0.009233
15.17994 13.83787 14.42064 -0.007250 -0.010670 0.007123
13.09206 13.95413 10.84974 0.006521 0.008835 0.022260
14.18672 16.18506 15.19928 -0.008469 0.004226 0.005625
12.54678 16.13320 12.39774 -0.001328 -0.004973 -0.002629
11.74001 11.36920 0.36838 -0.004860 -0.001336 -0.004053
2.90717 3.62063 1.93836 0.013961 0.002129 -0.004733
5.71960 5.27224 3.83901 -0.001371 -0.002342 -0.006106
0.40391 1.47077 6.83448 -0.005364 0.006813 0.000236
4.45361 3.53301 11.70053 -0.001863 0.001830 0.001630
15.38329 1.95978 15.84253 -0.004025 0.009127 0.006102
4.01216 8.37290 1.69446 -0.008828 0.009384 -0.000927
0.33089 7.94989 16.59777 -0.006324 0.012531 -0.000974
4.87619 9.55766 4.37175 -0.002412 -0.002761 -0.016410
5.58489 11.08629 1.78213 -0.003624 -0.003414 0.003069
1.62040 4.67520 7.75687 -0.001934 -0.004016 -0.012502
4.38008 6.85744 13.79656 0.005904 0.001843 -0.004901
0.62056 7.07587 9.44241 0.006348 -0.006924 -0.011996
2.57175 9.95865 13.00758 0.005892 -0.005064 -0.001169
0.10090 7.48168 13.21423 -0.005991 -0.006419 -0.003112
3.03190 11.73396 6.71103 -0.012081 0.002407 0.001928
0.95663 13.90013 7.57519 0.005172 0.017018 0.019955
1.39044 11.34908 9.27179 -0.012520 -0.014558 0.000903
3.54010 13.58817 9.10761 -0.004195 -0.003065 0.003864
10.15436 1.35545 4.93478 0.002445 -0.003221 0.016875
9.33608 5.98486 3.09184 -0.014379 0.004312 -0.008115
10.70964 2.36695 12.64570 -0.000021 0.002600 0.004003
7.34664 1.81379 9.63745 0.003273 0.006388 0.010017
6.22346 0.09419 14.60794 -0.000287 0.007817 0.009810
8.39729 10.01739 4.26856 0.005492 0.003238 -0.012707
10.44276 11.92588 6.57779 0.007190 0.012702 0.012882
7.94402 6.92133 6.51600 0.000795 0.005292 0.004231
7.98888 9.21086 10.11419 0.011283 -0.012739 -0.009236
10.28822 7.46483 12.61374 0.003511 0.010406 -0.000246
12.10213 9.63457 10.42857 0.010844 0.009527 0.005719
6.79281 0.15558 1.68024 0.004435 -0.015094 -0.009003
6.50590 9.11125 15.88751 0.007656 0.002323 -0.002090
9.01478 14.05244 3.74380 -0.008691 0.001394 0.002825
11.88945 15.57724 5.56836 0.007121 -0.012332 0.000879
5.82653 13.54532 15.85175 0.009377 0.000091 0.002686
13.04907 2.26113 1.97909 0.015357 0.006541 0.017190
14.28652 2.17411 5.60403 0.014156 0.004552 -0.000479
16.36150 7.05156 4.11437 -0.003820 -0.011270 -0.036670
0.40031 4.11463 3.68441 -0.016561 0.025514 0.010040
14.68588 16.49919 7.48481 -0.012656 0.007863 -0.001264
14.20814 5.96704 0.34992 0.015163 -0.007048 0.016089
11.88347 7.78471 16.14064 -0.002521 -0.001048 -0.000832
12.32154 8.72603 4.90056 -0.006819 0.007275 -0.018040
12.30670 5.03496 14.89804 -0.003602 -0.006147 -0.004134
15.65636 15.84433 11.55345 -0.001786 -0.003208 0.009395
14.38171 10.10388 0.58953 -0.004209 0.004993 0.001537
3.82763 4.03719 5.37550 -0.005023 0.019800 -0.008993
1.42693 0.45020 11.64447 -0.004571 -0.003490 -0.002045
10.26028 3.50666 2.33026 -0.004030 -0.013949 -0.025675
6.95231 16.38923 7.85083 0.011314 -0.007251 -0.021428
6.74149 4.20204 14.13376 0.005920 0.008843 0.001698
8.94890 7.89783 16.42681 -0.010738 -0.000355 -0.002708
6.88223 9.39568 7.04211 -0.001927 -0.014130 0.001284
6.31262 13.75442 3.43433 0.006355 0.008407 -0.003189
8.25341 11.48172 8.30156 -0.015447 0.002438 0.002615
9.82825 14.52938 13.66535 -0.005461 -0.001606 -0.013459
14.56168 4.37288 13.26007 0.004510 -0.004991 0.005920
15.66932 9.35895 8.72448 0.010159 0.006626 -0.012877
4.09696 3.25097 6.80598 0.005264 -0.000720 0.014205
4.43173 15.20138 12.02225 -0.012450 0.003516 -0.003777
8.57348 16.43055 6.95908 0.008697 -0.009320 -0.002111
10.12826 11.30369 1.30329 0.000686 0.004341 -0.010774
6.17977 2.93102 7.11504 0.007181 0.002853 0.007648
4.46870 3.73405 15.85572 -0.002678 -0.000821 0.004491
12.79766 12.11338 3.98947 -0.012849 -0.013251 0.003140
9.66044 14.71136 7.80841 -0.001368 0.000849 -0.003397
12.87454 11.77461 13.81021 0.008011 0.000226 0.021102
14.80703 1.72139 13.00316 0.002191 0.010787 -0.004676
11.13388 6.76517 7.04665 -0.040705 -0.024302 -0.049553
14.86689 4.00675 8.68918 -0.048233 0.023167 -0.000232
0.18976 16.56819 14.78266 0.002970 -0.000799 0.004509
16.15427 2.14698 11.99157 -0.008212 -0.000383 -0.002009
0.16272 5.32882 15.55980 -0.006470 -0.005840 0.004465
0.92175 9.48207 2.07532 -0.002656 -0.006653 -0.004933
16.08362 13.05561 10.14221 0.001005 -0.003205 -0.000552
4.27905 11.77359 11.80400 -0.004249 -0.001132 0.008372
2.56434 14.41198 5.17167 0.005424 0.003662 -0.005696
1.52468 0.55168 4.22090 -0.023682 0.007882 0.009166
1.43350 14.83933 10.78614 0.000657 0.002565 0.001922
9.14719 2.19594 0.52009 -0.004314 0.011911 -0.004741
9.26099 1.90550 7.66864 0.002615 0.009526 0.005303
7.02959 6.95249 0.81512 0.008317 -0.001698 -0.001497
8.16689 8.91983 1.75358 -0.005496 -0.004727 0.002748
7.75969 6.51517 11.92443 0.001999 0.016090 0.012913
8.48959 9.52904 13.73153 0.005969 0.007670 0.009308
11.41940 15.47668 16.59500 -0.005042 -0.006279 0.005550
8.26020 15.30208 0.28522 -0.015127 0.001955 -0.002428
7.03276 15.89180 4.35467 0.004720 -0.007044 -0.013001
10.35616 1.17968 9.78681 0.006474 0.004122 -0.001861
15.21927 12.11616 16.26500 -0.014655 -0.011465 -0.008179
12.69371 14.42191 14.11510 0.001559 -0.000879 0.002488
3.49637 4.51779 1.70097 0.011903 -0.008602 -0.008367
5.40781 4.74114 2.92939 0.007271 0.006768 -0.000291
5.34197 3.55158 12.34929 -0.006131 0.001951 -0.002570
0.04984 8.15890 0.87299 0.007101 -0.000717 0.004193
6.59439 10.66487 1.71019 -0.004013 -0.001709 -0.001622
0.57450 4.35719 7.65574 0.001383 -0.005477 -0.003393
5.19650 6.41886 13.20549 -0.004296 0.007062 -0.000088
0.68050 8.16324 9.58393 0.000027 -0.002032 0.000947
0.48787 7.72806 12.21564 -0.008725 -0.003853 0.006077
2.40107 11.71223 5.81378 -0.001108 0.002972 -0.002043
4.04589 14.30355 8.43959 -0.010235 -0.009946 -0.007686
9.35345 2.02473 5.27769 -0.001262 -0.004248 0.011864
8.49130 5.49650 3.59611 0.015826 -0.005179 -0.003183
6.21787 0.73523 13.71654 0.008173 -0.007199 -0.013789
10.72520 10.86279 6.60234 -0.007252 0.005653 -0.003296
11.07502 9.96078 10.64744 0.035817 -0.000057 0.002202
7.62125 0.80853 1.35384 -0.016322 -0.001671 0.002092
6.92205 10.00113 16.37619 -0.005653 -0.003976 0.000768
12.23731 14.88697 6.34759 -0.003186 0.006221 -0.002629
6.36495 12.79687 16.44790 -0.011792 0.003508 0.003547
15.37977 15.78174 7.92895 -0.011741 0.002412 0.008158
11.22359 7.38279 0.15848 -0.002155 0.007911 0.007356
11.40865 4.80151 15.49047 -0.006639 -0.014121 0.002325
15.04951 0.05760 11.35175 -0.000618 -0.008038 -0.004803
14.20919 9.08937 0.97140 0.009244 0.004188 0.005187
3.12578 2.85360 1.18405 0.009840 0.007319 -0.003629
6.11909 6.25197 3.54112 -0.003363 -0.011930 -0.000986
4.45801 4.43803 11.07556 -0.001152 -0.003315 -0.003983
16.12163 8.10582 15.97681 0.001316 0.002489 -0.012240
5.23101 11.30666 0.76919 -0.001656 -0.002647 -0.003377
2.13668 4.42145 6.82006 -0.009496 0.003281 -0.003624
4.79574 7.64409 14.43754 0.002348 -0.002678 0.003661
16.24772 6.78273 9.34435 -0.000413 0.006961 0.001355
0.42853 6.46189 13.46133 0.002251 0.001671 -0.002137
3.24712 10.68996 6.97950 -0.002760 0.000273 0.002606
4.29030 12.89332 9.50135 -0.012316 -0.003167 0.002027
10.96361 1.98316 4.54126 -0.004632 0.000071 0.015535
8.99848 6.32743 2.10427 -0.008551 0.002876 -0.003472
5.52199 15.95199 14.43486 0.006327 -0.006940 0.003329
11.02399 12.42871 5.79185 -0.008553 -0.009741 -0.009891
12.61236 10.47906 9.94428 -0.001260 -0.006748 0.014864
6.39405 0.52228 2.64048 0.003982 -0.012617 0.000593
6.54036 9.28802 14.80508 0.000139 0.002839 0.005946
11.39320 14.98502 4.79449 0.002511 0.000321 -0.001271
5.62443 14.41142 16.49710 0.004964 -0.012291 0.008863
13.76657 15.97927 7.21597 -0.002183 0.003306 0.005630
11.26034 8.06634 15.28207 0.005196 -0.003750 -0.000739
12.93108 4.13317 14.89377 -0.009002 0.002775 -0.001299
15.16397 14.99175 11.06926 0.004879 0.007682 -0.002023
14.34828 10.06911 16.25844 0.002716 -0.004136 0.000578
3.22244 3.24203 2.91952 0.013654 0.004727 -0.012140
6.52305 4.69095 4.31691 -0.008609 0.005610 0.000797
4.52502 2.65554 11.04086 -0.005049 0.012009 0.004214
1.09671 8.68058 16.30210 0.003617 -0.002616 -0.002003
5.64945 12.03934 2.32633 0.005048 -0.006631 0.008713
2.08652 4.11076 8.57217 -0.011652 0.004111 -0.000791
3.63368 7.28856 13.11348 0.013887 0.004139 -0.001968
1.00812 6.59100 10.35155 -0.002539 0.001581 -0.005617
0.55195 8.18024 13.92763 -0.004844 -0.011225 0.006548
3.99418 12.19531 6.44376 -0.006019 0.001923 0.008065
3.11805 14.16787 9.93878 -0.004129 0.000464 0.006043
9.75915 0.75162 4.10152 0.008375 0.006944 0.004738
9.63434 6.85897 3.68168 -0.017560 -0.002800 0.003325
7.22363 16.33797 14.72425 0.001593 -0.005348 -0.000608
9.37839 11.99652 6.32248 0.011504 0.000160 -0.003156
12.60340 9.44621 11.38568 -0.005314 0.019050 -0.006333
5.45443 9.02474 16.18979 0.019653 0.004478 0.006501
12.77317 16.04229 5.10999 -0.015260 -0.011458 0.002984
6.49136 13.85902 15.03544 -0.004677 -0.007364 0.005524
14.44354 0.54734 8.27617 -0.004662 -0.010564 0.003804
12.33719 8.70601 16.52195 -0.006755 -0.014970 -0.004780
11.97135 5.23164 13.87070 -0.000107 -0.005795 -0.000216
15.67351 15.65402 12.63449 0.000509 0.003288 0.004397
15.38676 10.42060 0.89516 -0.004390 -0.007098 0.003022
7.52284 3.67814 1.60779 0.004306 0.013562 -0.004827
8.14132 2.03284 13.59341 0.008444 -0.006670 -0.000715
12.85649 8.10337 2.28584 -0.004232 -0.000215 -0.001844
13.97597 9.75943 7.00852 -0.001961 -0.003124 -0.001770
1.15837 0.76766 6.43903 -0.007448 0.000081 0.009292
15.67218 2.85659 15.26930 0.000817 -0.000015 0.000450
3.32627 7.73582 2.27281 -0.000150 -0.001300 -0.000307
5.69616 8.82749 4.40828 0.001707 -0.008100 -0.001816
2.29771 9.43008 12.08365 -0.002601 0.005250 0.006581
0.53582 14.38003 8.46959 -0.009658 0.000644 -0.000780
0.75189 10.73529 8.61349 -0.001427 -0.005742 -0.000215
10.30987 2.83884 11.74002 0.007837 -0.005117 0.003644
8.14701 1.56765 10.35507 -0.015015 -0.003373 -0.001056
8.04173 9.06325 4.67988 -0.002640 0.010643 0.009542
7.27158 6.92109 5.64605 0.010218 -0.008089 -0.012939
10.20054 8.25923 11.86329 0.012606 -0.005662 -0.009808
9.15846 13.10289 3.20987 -0.003927 0.011583 -0.008457
12.49243 15.59473 1.73174 0.013475 0.034008 -0.018523
14.13932 2.90830 6.40798 -0.003047 0.005944 0.004319
15.56592 7.69594 3.69678 0.006935 0.004563 -0.000342
1.21673 4.35550 4.38680 0.009619 -0.002499 -0.002134
15.03278 5.36548 16.69497 -0.001901 0.006645 -0.004757
11.79330 7.80883 5.19343 -0.008593 0.003532 -0.000914
0.66400 2.45045 6.40644 0.002237 -0.003255 0.005814
15.08222 2.32633 0.07306 0.001027 -0.005293 -0.012267
4.93478 7.79446 1.53405 -0.004401 -0.005897 -0.003732
4.01253 9.12732 4.89386 0.001191 -0.009502 0.000150
2.55357 9.23652 13.83624 -0.003620 0.008555 0.002434
1.51765 14.69204 7.05324 -0.000471 -0.008161 -0.000877
2.17219 10.68402 9.67762 -0.005245 0.006749 0.000635
10.97507 3.17735 13.33762 -0.001563 -0.007092 -0.001269
6.64188 2.48725 10.15137 0.002313 -0.009401 0.000238
9.17721 10.40530 4.93545 -0.009282 0.007319 0.005403
7.96228 5.90043 6.92162 0.004763 0.001037 0.001828
10.03454 7.90518 13.58711 0.009964 0.004480 -0.000694
9.84064 14.72780 3.48623 -0.005031 -0.011542 -0.004303
12.09997 1.98564 1.49626 0.029586 -0.000813 -0.005756
14.63733 2.70162 4.70925 0.004975 -0.005720 -0.009473
0.53805 7.13141 3.42608 -0.000348 0.004002 0.008759
0.07855 3.08399 3.91023 0.012329 -0.002714 -0.009477
14.67381 6.85894 0.79789 0.003286 -0.001780 0.000179
13.39128 8.57322 5.09797 -0.003629 -0.000868 0.008238
10.09933 13.91930 1.29738 -0.003951 0.001226 0.002138
13.74576 1.40909 1.90994 -0.010215 0.013573 0.000875
11.63990 1.24276 15.35973 0.012669 0.001184 0.000448
15.24426 4.98213 5.49304 0.004181 -0.016613 0.020206
13.30458 1.73748 5.37553 -0.000715 0.003760 -0.005873
15.04447 10.36312 4.45982 0.006135 -0.002531 -0.001665
11.96875 9.54242 5.54317 -0.002531 -0.006117 -0.002857
1.16006 12.58543 11.74502 0.015680 0.013615 -0.000753
1.80554 10.72019 13.21401 0.005145 -0.016695 0.001993
9.78551 6.37274 8.89431 0.002237 -0.019705 0.010851
11.62059 1.81235 12.39823 -0.010681 0.009050 0.000602
12.87292 2.47155 3.04500 -0.000087 -0.000305 0.010192
9.51788 0.14572 15.42912 -0.004132 -0.012509 0.007095
5.34299 8.77257 12.71845 0.005940 -0.002361 0.003467
7.00738 9.69377 10.01070 0.009279 -0.011697 -0.005349
8.94730 12.38438 12.18249 0.001621 0.010796 -0.004640
5.65606 10.53004 7.83596 -0.006054 0.004168 0.010595
8.75027 9.97661 10.31056 -0.013657 0.000646 0.005583
7.94079 8.51230 10.95858 -0.009432 -0.006191 0.003256
7.92451 11.77759 14.58179 0.016844 -0.008247 -0.007457
11.33492 7.13209 12.64153 -0.008128 -0.000400 -0.004222
4.18801 8.57159 6.82924 0.003386 -0.005936 -0.003745
3.55933 8.55528 0.70907 0.001287 0.000818 -0.010020
11.72641 3.62983 6.73797 -0.007297 0.011213 -0.010173
8.95535 7.16255 6.17161 -0.008878 0.003822 0.001500
10.43923 11.79776 9.38154 0.004676 -0.009057 0.005883
9.04502 13.86117 4.82726 -0.003573 -0.001138 -0.008486
13.27114 5.30632 5.80913 -0.051550 0.016297 0.008598
7.56149 10.72924 4.27074 -0.002120 0.001940 0.006859
5.19242 10.45580 4.92056 -0.004031 -0.007313 0.010462
4.07395 13.01049 3.87455 -0.007031 -0.001180 -0.003191
4.44262 1.25353 2.78401 -0.012155 -0.000533 0.001164
3.18211 0.56262 5.86723 -0.011074 -0.005668 -0.009116
14.32823 11.49118 8.67599 0.007483 0.002937 -0.007808
10.12662 8.37570 8.37606 0.005766 0.016725 -0.000914
4.92153 14.36068 5.72145 0.007276 -0.000824 0.005769
6.16218 13.57250 6.67056 0.014412 -0.003452 0.012966
11.87669 6.89475 10.17388 0.002143 0.011382 -0.012515
13.62284 12.46597 11.82918 -0.002660 -0.002042 0.005477
13.24858 11.61156 6.45079 0.004229 0.000264 -0.002366
12.89456 13.56173 9.95766 -0.005876 -0.006738 -0.020778
0.27519 3.08839 1.19021 0.018529 0.006746 -0.011521
2.42714 6.60135 5.06610 -0.001283 0.002336 -0.000441
1.43008 15.02876 13.28256 0.002981 -0.001129 0.005586
5.13680 13.11364 11.78990 0.004967 -0.002855 0.000898
13.56731 14.08171 16.39229 0.007675 -0.002291 0.008071
13.19831 0.18317 12.54384 0.005234 -0.004256 -0.007411
-----------------------------------------------------------------------------------
total drift: 0.090845 0.017440 -0.095823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1109757704 eV
energy without entropy= -2429.1456580493 energy(sigma->0) = -2429.12253653
d Force = 0.2619918E-03[ 0.153E-05, 0.522E-03] d Energy = 0.2558626E-03 0.613E-05
d Force = 0.6139204E+00[ 0.614E+00, 0.614E+00] d Ewald = 0.6139210E+00-0.541E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1664624E-02 (-0.2794154E-01)
number of electron 1276.0000640 magnetization
augmentation part 63.0216531 magnetization
free energy = -0.242911264838E+04 energy without entropy= -0.242914769229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.5349628E-03 (-0.6821528E-03)
number of electron 1276.0000640 magnetization
augmentation part 63.0222931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
free energy = -0.242911318334E+04 energy without entropy= -0.242914845979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.6620052E-04 (-0.2535529E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0218008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
1.0148 1.3927
free energy = -0.242911311714E+04 energy without entropy= -0.242914823775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1374327E-04 (-0.2556483E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0222776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.0160 0.9855 0.5084
free energy = -0.242911310339E+04 energy without entropy= -0.242914844992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1051654E-04 (-0.1311349E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0217796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.2055 0.9518 0.9518 0.4783
free energy = -0.242911309288E+04 energy without entropy= -0.242914833381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) : 0.4977192E-06 (-0.1554581E-05)
number of electron 1276.0000640 magnetization
augmentation part 63.0217796 magnetization
free energy = -0.242911309238E+04 energy without entropy= -0.242914844137E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4288 2 -89.2038 3 -87.7357 4 -88.6479 5 -88.9671
6 -89.3015 7 -89.3011 8 -88.9088 9 -88.1793 10 -88.9229
11 -88.7729 12 -87.5337 13 -88.5681 14 -88.5612 15 -87.9711
16 -88.4472 17 -89.3375 18 -88.3298 19 -89.4726 20 -89.0732
21 -87.2623 22 -88.6907 23 -87.7444 24 -88.5009 25 -88.9810
26 -88.1509 27 -88.5743 28 -88.0225 29 -88.7017 30 -88.0953
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.76141 -9209.35367 -8225.07397 -592.98531 -243.46862 -628.46993
Hartree 10529.13120 10746.04743 11586.62592 -381.70978 -137.27511 -556.52676
E(xc) -5347.40599 -5348.10100 -5348.28415 -0.27367 -0.90838 -0.30571
Local -17252.73590-17409.34627-19259.83017 962.23064 323.90468 1187.53341
n-local -909.68262 -911.90020 -914.20604 -4.44451 3.92750 -2.53638
augment 346.46581 347.18827 349.44849 1.20400 2.02138 1.00421
Kinetic 20562.51837 20560.63518 20575.85045 17.78555 48.77417 -6.63051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.8561739 -28.2158804 -38.8550847 1.8069138 -3.0243890 -5.9316610
in kB -7.8516316 -9.6928164 -13.3476325 0.6207173 -1.0389485 -2.0376646
external PRESSURE = -10.2973602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.108E+01 -.330E+02 0.934E+01 0.383E+00 0.357E+02 -.109E+02 0.701E+00 -.276E+01 0.154E+01 -.137E-04 0.165E-03 -.575E-04
0.707E+01 0.765E-01 0.421E+02 -.929E+01 0.736E+00 -.469E+02 0.223E+01 -.813E+00 0.481E+01 0.140E-03 -.190E-03 -.846E-04
0.107E+02 0.158E+02 0.693E+01 -.110E+02 -.185E+02 -.511E+01 0.305E+00 0.264E+01 -.182E+01 -.241E-03 0.345E-03 -.909E-03
-.211E+02 -.137E+02 0.302E+02 0.263E+02 0.148E+02 -.320E+02 -.521E+01 -.105E+01 0.176E+01 0.208E-03 -.374E-03 -.278E-03
0.146E+02 0.332E+02 -.170E+02 -.152E+02 -.351E+02 0.195E+02 0.642E+00 0.192E+01 -.249E+01 -.135E-03 0.673E-04 -.782E-04
0.127E+02 0.118E+02 -.347E+02 -.125E+02 -.128E+02 0.401E+02 -.206E+00 0.952E+00 -.535E+01 -.921E-04 0.145E-03 0.155E-04
-.211E+02 -.105E+02 0.258E+01 0.240E+02 0.115E+02 -.272E+01 -.303E+01 -.984E+00 0.153E+00 -.730E-03 -.386E-03 -.324E-03
0.408E+02 -.276E+02 -.558E+01 -.449E+02 0.311E+02 0.565E+01 0.414E+01 -.354E+01 -.542E-01 -.187E-04 -.442E-04 -.199E-04
-.250E+02 -.343E+02 -.244E+02 0.265E+02 0.387E+02 0.271E+02 -.153E+01 -.440E+01 -.271E+01 0.905E-04 -.752E-04 0.493E-05
-.211E+02 0.228E+02 0.121E+01 0.214E+02 -.256E+02 -.282E+01 -.265E+00 0.281E+01 0.160E+01 0.260E-03 -.860E-04 0.896E-04
-.381E+02 -.420E+02 -.144E+02 0.403E+02 0.444E+02 0.138E+02 -.228E+01 -.243E+01 0.629E+00 -.797E-05 0.198E-03 -.277E-03
0.391E+01 -.229E+02 0.574E+02 -.690E+01 0.251E+02 -.641E+02 0.299E+01 -.220E+01 0.668E+01 0.123E-03 -.303E-04 -.503E-04
-.107E+02 0.266E+02 -.180E+02 0.121E+02 -.284E+02 0.202E+02 -.134E+01 0.180E+01 -.218E+01 0.946E-04 -.116E-03 0.370E-04
0.678E+02 -.194E+02 -.769E+01 -.751E+02 0.204E+02 0.957E+01 0.734E+01 -.103E+01 -.189E+01 -.145E-03 -.589E-04 -.259E-03
-.233E+02 0.297E+01 -.116E+02 0.252E+02 -.268E+01 0.138E+02 -.186E+01 -.296E+00 -.217E+01 0.174E-03 -.960E-04 0.146E-03
0.632E+02 -.373E+02 0.432E+02 -.698E+02 0.411E+02 -.458E+02 0.663E+01 -.379E+01 0.258E+01 0.419E-04 -.134E-04 0.804E-04
0.908E+01 0.499E+01 -.191E+02 -.959E+01 -.760E+01 0.209E+02 0.507E+00 0.261E+01 -.174E+01 0.565E-04 0.108E-03 -.248E-03
0.635E+01 -.475E+02 0.413E+02 -.704E+01 0.541E+02 -.453E+02 0.679E+00 -.655E+01 0.394E+01 0.404E-04 -.112E-03 -.229E-03
0.159E+02 0.296E+02 0.173E+02 -.168E+02 -.312E+02 -.199E+02 0.975E+00 0.161E+01 0.263E+01 -.529E-04 -.512E-04 0.122E-03
0.173E+01 0.439E+02 0.523E+02 -.309E+01 -.470E+02 -.590E+02 0.136E+01 0.307E+01 0.667E+01 -.438E-04 -.121E-03 -.190E-03
0.119E+02 0.697E+01 0.225E+01 -.136E+02 -.899E+01 -.383E+01 0.169E+01 0.202E+01 0.156E+01 -.143E-03 0.392E-04 0.138E-03
0.314E+02 -.241E+02 -.274E+02 -.365E+02 0.268E+02 0.326E+02 0.512E+01 -.273E+01 -.525E+01 0.596E-04 -.132E-03 -.403E-04
0.290E+02 0.111E+02 0.179E+02 -.321E+02 -.116E+02 -.185E+02 0.314E+01 0.545E+00 0.596E+00 0.156E-03 0.776E-04 -.907E-04
0.387E+02 0.855E+02 0.613E+01 -.424E+02 -.924E+02 -.635E+01 0.373E+01 0.693E+01 0.219E+00 0.921E-05 0.366E-04 -.201E-04
0.812E+01 -.504E+01 -.234E+02 -.865E+01 0.391E+01 0.263E+02 0.543E+00 0.114E+01 -.295E+01 -.201E-03 0.186E-03 0.340E-04
-.419E+02 -.484E+02 -.411E+01 0.468E+02 0.540E+02 0.541E+01 -.490E+01 -.559E+01 -.131E+01 0.140E-03 -.813E-04 -.538E-05
-----------------------------------------------------------------------------------------------
0.125E+03 0.855E+02 0.171E+02 0.476E-12 -.112E-11 0.608E-12 -.125E+03 -.855E+02 -.172E+02 0.700E-02 -.405E-02 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16505 0.82729 15.93317 -0.012521 -0.004446 0.002758
3.83539 1.28143 7.95896 -0.007978 -0.001935 -0.012854
1.09582 4.07444 1.94778 -0.007524 -0.004259 -0.016349
4.31682 5.42250 5.02690 0.001160 -0.002583 0.009915
0.85216 1.43703 8.63619 -0.011520 -0.002301 -0.000877
2.92013 1.27631 15.01210 -0.003303 -0.005120 0.008260
0.12834 3.15001 11.11173 -0.008869 0.001416 -0.001200
2.90044 3.39548 12.69208 -0.020273 0.004884 0.007253
0.96131 6.20901 16.46222 0.005160 -0.001830 -0.015617
4.49792 7.30904 7.52852 0.006937 0.002185 0.009779
1.39721 10.84402 2.37567 -0.006948 0.007125 -0.003047
4.37159 9.95633 2.62462 -0.008135 -0.000180 -0.001788
1.68719 6.49450 8.04906 0.007726 0.009365 -0.008050
3.53285 5.55221 14.80140 -0.011455 0.001874 0.000266
0.33261 12.00358 10.64845 0.000345 -0.003404 0.000633
4.24201 10.74839 12.89663 0.003055 0.008736 -0.001100
1.66002 12.86156 16.75573 0.002431 0.001994 0.005525
3.93045 14.28957 4.60549 0.000073 -0.000616 0.001986
1.18364 15.70904 1.43191 -0.003713 0.012943 -0.000822
3.44302 0.21255 3.03694 0.008760 -0.004494 0.000577
2.23289 12.63633 8.16318 -0.017262 0.002845 0.001184
4.26474 12.85006 15.16462 -0.005738 -0.009602 -0.001453
0.67087 16.10659 10.86769 0.009843 -0.005126 -0.008652
2.85879 15.24827 13.58705 0.006324 0.003489 -0.006462
5.75154 1.06428 16.10140 0.002192 0.011575 -0.005317
10.74056 0.17287 6.24347 0.009451 0.008096 0.021058
7.99914 3.11586 0.31539 0.012099 0.000106 -0.006669
10.72484 4.77668 2.95407 0.005843 -0.016616 -0.007345
6.47160 0.25824 9.15746 -0.001020 0.007631 -0.003685
9.42466 1.30172 13.41456 -0.005441 -0.002875 0.004895
8.15099 2.71101 8.21136 -0.002101 0.009961 -0.010522
9.91824 5.03714 9.46092 0.006738 0.000045 0.006962
7.82838 5.00617 14.71531 0.008278 -0.001948 0.006570
11.86258 4.84152 5.89963 -0.009297 -0.031794 0.009546
7.49537 7.59366 16.31045 0.006647 -0.010077 0.001612
9.08637 9.76131 2.57023 -0.002546 -0.009809 -0.005628
7.26071 8.11893 7.73160 0.000278 0.020041 -0.002446
9.13874 6.05405 12.27864 -0.010531 -0.009660 -0.004700
8.95011 10.92079 13.92795 0.000543 -0.000940 -0.005725
10.30999 14.49528 16.72370 0.007490 0.001943 0.000047
10.72665 12.70208 8.24467 0.015781 -0.007489 0.003552
7.36848 14.80556 3.38337 -0.012970 -0.006863 0.003583
6.99831 12.24579 8.35089 0.007591 0.005223 -0.001377
11.34946 11.81585 15.58453 0.000445 -0.000497 0.009022
6.87414 14.27063 10.85418 0.001273 0.000686 -0.001463
9.46238 15.08612 12.35402 -0.002146 0.003480 0.003315
15.45098 0.82978 6.13950 0.013333 -0.004701 0.002810
13.52632 4.95959 1.73912 -0.003528 0.006380 0.032387
15.70130 5.29808 4.11193 0.030966 0.012524 -0.036718
11.66739 0.94786 9.14605 0.006333 0.002026 0.010515
13.94253 1.11676 15.03350 -0.000896 -0.009717 0.003253
12.83037 3.77547 9.59780 -0.000960 0.001433 -0.008543
14.51773 4.95415 11.90473 -0.005031 -0.009709 -0.001680
13.15233 6.51235 15.65786 0.022819 -0.010468 0.001323
0.08023 7.83259 5.73773 -0.008890 -0.006729 -0.009022
12.07186 9.05633 3.10916 -0.012240 -0.006378 -0.009111
16.41471 10.71853 4.89640 -0.018072 0.021227 -0.016475
14.68679 8.73915 7.80492 -0.009012 -0.001891 0.001223
14.93627 7.62922 13.17776 -0.002797 0.004811 -0.008553
12.14895 8.11658 9.37911 0.003505 0.005335 -0.009553
15.04348 10.72459 12.57758 0.013081 -0.004925 0.000837
13.10888 11.23526 1.30890 -0.009252 0.001507 0.015134
16.26428 13.33866 6.49504 0.005472 -0.008997 -0.017567
13.41560 13.86172 2.81582 -0.003857 0.003418 0.005830
16.00509 15.23952 3.95726 0.009100 0.012334 -0.011292
13.70370 12.35984 7.64029 -0.010673 -0.000122 -0.002813
15.88138 12.48106 15.01509 0.000767 -0.001684 0.004240
12.18045 15.32180 11.05253 0.002381 -0.005988 -0.001987
13.82993 14.59714 15.03011 -0.002032 0.009454 -0.001877
0.14971 16.62421 0.57277 -0.000542 0.009255 0.006022
4.55775 2.69328 7.46755 -0.005969 -0.007044 -0.003911
4.77884 6.10025 6.45411 -0.001106 0.010419 0.000221
3.05865 6.27204 4.38565 0.005333 -0.009995 0.003176
2.47741 1.68498 8.76281 0.008262 0.004953 0.010339
0.51952 16.66816 9.30200 0.005333 0.008065 -0.001927
2.91360 2.00129 13.55628 0.003778 0.001478 0.001420
0.11357 2.60667 9.56308 -0.001803 -0.001189 -0.001554
2.66258 4.61835 13.75485 0.001966 0.011400 -0.001215
1.62938 3.41722 11.65052 0.001534 0.000581 0.006498
1.58653 1.69344 15.85407 -0.001356 -0.004420 0.006205
0.93187 5.55464 1.20721 0.011621 -0.012964 0.007769
2.96497 10.85124 2.74597 0.006341 -0.002612 0.008407
3.23099 6.92845 8.47778 0.012746 0.005100 0.000617
1.36385 7.16408 6.53619 0.004694 -0.005987 0.003647
4.59488 11.47537 14.32813 -0.003127 -0.000758 0.010361
5.44984 9.70720 12.46672 -0.003233 0.001561 0.002186
2.48617 6.25653 15.84056 0.004499 0.002492 0.008912
1.08929 11.79660 1.08463 -0.004689 -0.011281 -0.008344
4.21257 15.55709 3.57705 -0.002883 -0.000744 0.006922
1.55487 14.35412 0.63264 0.001460 0.002694 0.000698
3.57271 0.24985 6.72031 -0.001069 0.016013 -0.005000
2.46503 0.81570 4.25347 -0.012492 -0.003747 -0.007167
2.55650 16.56335 1.70722 -0.006730 0.005811 -0.000551
3.51066 13.85452 14.11931 -0.005534 0.004454 -0.011785
2.95571 16.34307 14.81585 -0.005211 0.001481 0.002255
5.58694 13.98421 11.83557 0.000220 -0.000968 -0.005726
3.67715 15.78942 12.28749 -0.011748 -0.002097 0.000103
3.20456 12.50815 16.38461 0.005729 0.000876 0.007346
0.77663 12.76978 15.38459 -0.003331 0.005225 0.001342
5.75485 0.13919 0.72541 -0.009523 0.006290 -0.008733
6.75605 2.31686 16.36585 0.000211 0.001706 -0.007639
11.31630 4.36800 4.42538 0.004266 -0.017737 0.009800
11.96412 5.38076 2.04849 0.007438 -0.008243 -0.011046
9.41422 15.97059 6.78030 0.012920 0.000781 -0.004816
4.86482 0.56871 8.98871 0.014532 -0.004300 0.002125
6.68892 15.77197 10.27910 -0.000150 -0.006870 0.004680
9.67298 5.08006 11.07324 -0.003631 0.003727 0.006099
11.40663 4.42286 9.18646 -0.010145 0.002531 -0.018554
8.77974 4.11838 8.76355 -0.002693 0.004006 -0.006765
4.24428 1.72814 15.88737 0.006815 0.000619 0.003257
8.45528 4.32133 16.07038 -0.001348 -0.006218 -0.005633
7.29047 6.50607 15.06777 0.006857 -0.002046 -0.004579
10.50842 8.93198 2.64413 -0.003032 -0.000749 -0.008208
9.31276 11.22696 1.84727 0.003378 -0.006373 -0.008160
5.85879 7.53277 8.41348 0.004727 0.013470 0.001920
7.15437 2.98869 6.93915 0.005830 0.003510 0.005216
8.35867 8.48099 8.91757 0.006500 -0.005296 -0.008515
10.27562 10.78893 14.91583 0.003788 0.000119 0.005985
9.34324 11.52762 12.44650 -0.002973 0.007060 0.014712
9.04267 5.10912 13.62368 -0.005038 0.003777 0.010930
4.63783 4.67168 15.63417 0.001340 -0.011055 -0.006725
8.93524 15.34736 16.32173 -0.001641 -0.005525 0.008225
12.95793 13.06479 4.16983 -0.006670 -0.002568 -0.010102
7.33069 15.53250 1.84859 0.012485 -0.000307 0.008242
9.83182 14.03013 8.51476 0.003799 0.012531 -0.008853
6.97862 13.12344 6.96089 -0.006085 -0.003362 0.003450
5.69463 11.23978 8.50374 0.013892 0.014124 0.000214
12.76619 11.82921 14.80072 -0.015594 0.000016 -0.001760
6.94147 13.14557 9.70440 -0.004099 -0.002874 0.005044
9.03686 16.65813 12.48798 0.006615 -0.010000 -0.001882
10.63265 14.85453 11.25592 -0.000011 0.007648 0.007884
8.19882 14.18384 11.80167 -0.000959 0.001176 0.004922
10.61274 13.27425 15.66671 0.009879 -0.005214 -0.002555
12.22547 14.89455 2.35068 -0.004929 0.016240 -0.005103
13.63282 3.37514 1.30485 0.004206 0.015951 0.013637
14.39325 5.19401 3.11870 0.014111 -0.017900 0.016447
11.49743 0.90949 7.52576 -0.004593 0.013783 -0.008511
12.30512 16.22223 9.68988 -0.001462 0.012029 0.002765
13.94904 1.46447 13.38816 0.007107 0.005882 0.002429
12.70401 2.14455 9.59206 -0.005151 -0.000503 0.001663
14.38177 6.58542 11.99777 0.006059 0.000383 0.000996
15.92625 4.53136 11.13591 -0.009314 0.003932 0.008021
13.26886 4.29527 11.08831 0.010900 -0.001453 0.008371
12.52286 1.57741 15.66623 0.008713 -0.015778 -0.000648
10.01371 0.81328 14.89400 -0.014355 -0.007127 -0.011333
0.51732 9.38920 5.44149 0.003324 0.006283 0.004664
16.36439 11.72758 6.16736 -0.003481 0.001008 0.027048
0.53287 11.41102 3.65261 -0.000389 -0.006409 -0.002048
15.46373 7.75352 6.73667 0.000243 0.010545 0.001540
10.88436 6.06314 6.39615 0.009222 -0.007666 0.017163
13.94565 4.25302 8.49022 -0.021041 -0.000058 0.009956
14.54583 9.18402 12.77980 0.000012 -0.000675 0.008158
13.61444 7.85933 8.66694 0.004753 0.001934 -0.005876
15.83439 11.26332 13.91426 0.001093 -0.003075 0.001207
16.06189 10.79937 11.30639 -0.008631 0.005526 -0.006112
13.67997 11.62002 12.34379 0.009924 -0.002200 0.002094
14.21387 7.24028 14.57711 0.002775 0.004203 0.005420
12.59750 10.60489 2.75666 0.008133 0.001533 -0.004476
16.32269 14.09700 5.05216 0.008450 -0.022038 0.008482
13.70864 12.72279 1.66469 -0.005931 -0.002143 0.006320
15.84544 16.66863 4.72219 -0.014943 0.014851 -0.009330
0.57566 15.38164 2.91356 0.004141 0.004561 0.004920
14.71862 14.80351 3.06850 -0.011909 0.008381 0.007476
14.79024 13.51263 7.21152 0.000285 -0.000299 -0.010276
12.38433 13.05189 8.36220 -0.001436 -0.009056 -0.008987
11.07216 8.24633 8.10698 0.007591 0.001604 0.003151
15.18009 13.83779 14.42061 -0.010103 -0.006525 0.004839
13.09221 13.95420 10.84981 0.005046 -0.008086 -0.000261
14.18698 16.18509 15.19933 -0.005522 0.003703 0.005328
12.54699 16.13316 12.39752 0.012781 0.011799 0.008427
11.73967 11.36896 0.36863 -0.001388 0.000053 -0.001500
2.90803 3.62056 1.93781 0.012839 0.007794 -0.007158
5.71971 5.27217 3.83904 -0.001357 0.000413 0.001140
0.40363 1.47080 6.83512 -0.004676 0.004641 -0.004139
4.45340 3.53314 11.70073 -0.006854 0.004003 0.004392
15.38305 1.96001 15.84264 0.002627 0.003547 -0.002007
4.01182 8.37326 1.69448 -0.001672 -0.001673 -0.000169
0.33091 7.95014 16.59787 -0.000756 0.007412 -0.009971
4.87608 9.55721 4.37152 0.000237 -0.002603 -0.010489
5.58460 11.08611 1.78226 0.002697 -0.001294 0.005767
1.62020 4.67526 7.75642 -0.008380 -0.002572 -0.004591
4.38028 6.85768 13.79664 0.003149 0.000855 -0.002198
0.62069 7.07580 9.44197 0.001837 0.001987 -0.012650
2.57194 9.95843 13.00768 0.002735 0.000880 0.001781
0.10061 7.48138 13.21429 -0.005326 -0.008226 0.002386
3.03122 11.73395 6.71150 0.000722 -0.000228 -0.000393
0.95669 13.90044 7.57539 0.001832 0.006855 0.005874
1.38989 11.34869 9.27177 -0.007250 -0.008026 0.000579
3.53952 13.58811 9.10743 -0.000241 -0.003861 0.007238
10.15455 1.35554 4.93579 -0.001409 0.006337 0.010447
9.33580 5.98506 3.09147 -0.004066 0.000656 0.000830
10.70944 2.36693 12.64596 0.000681 -0.000228 0.004470
7.34674 1.81394 9.63744 -0.005255 -0.004338 -0.002190
6.22386 0.09413 14.60822 0.000046 0.000334 0.004474
8.39731 10.01775 4.26845 -0.001295 -0.000509 -0.007698
10.44293 11.92604 6.57791 0.003523 0.006695 0.011589
7.94426 6.92134 6.51618 0.000374 0.001367 0.002702
7.98891 9.21033 10.11377 0.005662 -0.008086 0.000489
10.28840 7.46494 12.61361 0.006425 0.004013 -0.003216
12.10299 9.63464 10.42874 0.008360 0.006763 -0.001112
6.79279 0.15530 1.68000 -0.003444 -0.002241 -0.002005
6.50629 9.11130 15.88750 0.004421 0.001716 0.006740
9.01436 14.05248 3.74353 -0.000096 -0.000745 -0.005631
11.88939 15.57715 5.56864 -0.000257 -0.007238 -0.003177
5.82660 13.54512 15.85179 0.003070 -0.001551 0.004710
13.04958 2.26110 1.97983 0.020060 0.016449 0.003585
14.28676 2.17447 5.60397 0.002753 0.002486 0.000795
16.36186 7.05152 4.11415 -0.008006 -0.001827 -0.018710
0.40039 4.11522 3.68393 0.004596 0.003706 -0.012541
14.68539 16.49936 7.48467 -0.005968 0.003632 0.000832
14.20851 5.96660 0.35031 0.002267 0.007214 0.004143
11.88325 7.78460 16.14050 -0.003037 0.000927 0.006225
12.32127 8.72614 4.90014 -0.003703 0.002406 -0.016526
12.30683 5.03487 14.89825 -0.010774 -0.009914 0.003412
15.65653 15.84422 11.55348 -0.004257 0.000624 0.000279
14.38169 10.10392 0.58966 -0.004642 0.002209 0.008681
3.82751 4.03770 5.37553 -0.005111 0.016765 -0.008710
1.42688 0.45030 11.64445 -0.006990 -0.008334 -0.005449
10.26050 3.50622 2.32988 -0.003849 -0.011347 -0.025079
6.95308 16.38859 7.85000 0.005470 -0.003314 -0.012346
6.74154 4.20219 14.13371 -0.001538 0.003649 -0.002015
8.94914 7.89787 16.42657 -0.010258 -0.000779 -0.002192
6.88245 9.39589 7.04223 -0.001871 -0.014342 -0.000468
6.31255 13.75459 3.43395 0.005264 0.006995 -0.003509
8.25322 11.48187 8.30183 -0.004299 -0.003404 0.001131
9.82801 14.52888 13.66483 -0.007150 0.001070 -0.017691
14.56149 4.37239 13.26008 0.005044 -0.002224 0.003574
15.66997 9.35928 8.72380 0.006885 0.005291 -0.014084
4.09689 3.25128 6.80644 0.000350 0.002216 0.008850
4.43155 15.20107 12.02229 0.000667 -0.005636 -0.010064
8.57374 16.43042 6.95895 -0.012500 0.001272 0.002388
10.12792 11.30350 1.30293 -0.006507 0.003026 -0.005297
6.17980 2.93102 7.11571 0.001640 0.003051 0.006982
4.46828 3.73425 15.85598 -0.001049 0.003944 0.002832
12.79709 12.11296 3.98917 -0.013493 -0.019934 0.001513
9.66055 14.71148 7.80822 0.001953 -0.010955 0.007972
12.87441 11.77458 13.81081 0.008741 -0.000533 0.013722
14.80721 1.72207 13.00345 0.005703 0.011707 -0.007513
11.13402 6.76452 7.04451 -0.025516 0.020035 -0.005174
14.86637 4.00762 8.68964 -0.002813 0.010674 0.009948
0.18978 16.56772 14.78312 0.002951 0.002344 0.005162
16.15369 2.14647 11.99131 -0.005131 0.006187 -0.006401
0.16233 5.32832 15.56007 -0.000613 -0.000294 0.008237
0.92144 9.48188 2.07510 -0.000267 -0.007423 -0.004294
16.08356 13.05564 10.14194 0.001260 -0.003018 0.000968
4.27889 11.77412 11.80441 -0.004202 -0.002523 0.008805
2.56414 14.41229 5.17152 0.008687 0.002659 -0.005972
1.52395 0.55248 4.22116 0.007103 0.014678 0.009195
1.43350 14.83918 10.78604 0.001630 0.001278 0.001738
9.14750 2.19618 0.51967 -0.002459 0.008878 -0.003205
9.26123 1.90587 7.66916 0.005609 0.008210 0.001572
7.02980 6.95225 0.81510 0.009433 -0.000486 -0.005047
8.16633 8.91942 1.75413 -0.005035 -0.004097 0.002428
7.75931 6.51603 11.92506 0.004727 0.013885 0.013085
8.48985 9.52908 13.73194 0.004746 0.003800 0.009052
11.41961 15.47665 16.59533 -0.004631 -0.005971 0.004935
8.25984 15.30196 0.28473 -0.000459 0.002559 -0.015863
7.03273 15.89190 4.35408 0.004314 -0.006403 -0.010600
10.35562 1.18009 9.78657 0.012148 0.002235 -0.002197
15.21833 12.11497 16.26456 -0.010380 -0.006949 -0.013882
12.69350 14.42188 14.11533 0.006097 0.000496 0.004827
3.49725 4.51783 1.70024 0.008772 -0.011940 -0.006514
5.40749 4.74130 2.92984 0.006399 0.001274 -0.009399
5.34183 3.55168 12.34944 -0.006352 0.002258 -0.004299
0.05013 8.15886 0.87314 0.004901 0.000973 0.004048
6.59409 10.66434 1.71033 -0.007414 0.000248 -0.002026
0.57423 4.35712 7.65548 0.004372 -0.003450 -0.003664
5.19637 6.41857 13.20588 0.001328 0.006837 -0.004293
0.68068 8.16337 9.58377 0.000525 -0.009238 0.000075
0.48718 7.72803 12.21595 -0.002647 -0.001673 -0.002393
2.40052 11.71267 5.81426 -0.001566 0.001967 -0.004725
4.04558 14.30319 8.43929 -0.010425 -0.009634 -0.007042
9.35331 2.02467 5.27844 -0.000132 -0.006266 0.011068
8.49205 5.49526 3.59609 0.011630 -0.002271 -0.005263
6.21808 0.73531 13.71681 0.008501 -0.011044 -0.012637
10.72486 10.86284 6.60241 -0.005610 0.004735 -0.003116
11.07597 9.96071 10.64722 0.028642 0.001964 0.004053
7.62103 0.80837 1.35418 -0.010931 0.004577 -0.002510
6.92219 10.00119 16.37644 -0.003983 -0.004871 -0.000739
12.23721 14.88710 6.34792 -0.002831 0.003281 -0.001399
6.36442 12.79636 16.44806 -0.010634 0.003125 0.002844
15.37956 15.78177 7.92893 -0.018166 0.009502 0.003282
11.22357 7.38300 0.15852 -0.004395 0.005691 0.008702
11.40828 4.80113 15.49104 0.009292 -0.009617 -0.011018
15.04946 0.05743 11.35143 0.002862 -0.010508 -0.002700
14.20948 9.08926 0.97180 0.008829 0.009516 0.002412
3.12666 2.85360 1.18348 0.010419 0.005680 -0.003038
6.11906 6.25179 3.54130 -0.001050 -0.006915 -0.003529
4.45742 4.43818 11.07566 0.000148 -0.005382 -0.002258
16.12189 8.10557 15.97626 0.003170 0.004389 -0.007575
5.23067 11.30648 0.76930 -0.001621 -0.002023 -0.001483
2.13640 4.42172 6.81978 -0.005678 -0.000014 -0.008782
4.79598 7.64406 14.43789 0.002996 -0.001753 0.002920
16.24766 6.78293 9.34400 0.003398 0.006680 0.001585
0.42851 6.46166 13.46122 0.001367 0.000452 -0.002791
3.24686 10.68981 6.97972 -0.004732 0.004872 0.001033
4.28929 12.89277 9.50103 -0.009036 -0.002280 0.003925
10.96354 1.98357 4.54231 -0.003546 -0.000141 0.015991
8.99817 6.32729 2.10378 -0.009558 0.003189 -0.000725
5.52215 15.95173 14.43567 0.010588 -0.001007 0.002558
11.02389 12.42859 5.79185 -0.004756 -0.006957 -0.013515
12.61278 10.47925 9.94444 0.001569 -0.005251 0.012496
6.39339 0.52227 2.63981 0.003747 -0.011858 0.003699
6.54047 9.28804 14.80526 0.000110 0.004622 0.000203
11.39266 14.98526 4.79468 0.005195 0.000172 0.001798
5.62424 14.41099 16.49741 0.006390 -0.011631 0.007533
13.76604 15.97940 7.21585 -0.000496 0.004459 0.006852
11.26038 8.06625 15.28214 -0.001403 -0.001683 -0.008662
12.93123 4.13259 14.89378 -0.015898 0.015621 -0.001254
15.16403 14.99176 11.06916 0.005345 0.006534 0.000271
14.34810 10.06921 16.25863 0.003288 -0.004809 -0.000084
3.22317 3.24211 2.91910 0.012888 0.005011 -0.013957
6.52313 4.69108 4.31697 -0.006410 0.002776 0.001230
4.52444 2.65564 11.04114 -0.004225 0.011154 0.003808
1.09721 8.68042 16.30192 -0.000754 -0.003708 -0.000074
5.64955 12.03905 2.32688 0.004841 -0.009087 0.004757
2.08610 4.11119 8.57209 -0.010281 0.002391 -0.002282
3.63396 7.28874 13.11357 0.012903 0.005849 -0.003362
1.00843 6.59075 10.35080 -0.002508 0.000519 -0.001969
0.55155 8.17974 13.92800 -0.005189 -0.010582 0.005077
3.99360 12.19585 6.44494 -0.009418 -0.001056 0.006359
3.11750 14.16777 9.93865 -0.002923 0.000562 0.005266
9.75987 0.75165 4.10252 0.005356 0.005077 0.000235
9.63373 6.85909 3.68213 -0.019770 -0.010264 -0.004011
7.22407 16.33755 14.72450 -0.003396 -0.001735 -0.001391
9.37862 11.99670 6.32275 0.007747 0.001086 -0.004108
12.60374 9.44683 11.38586 -0.000224 0.016342 0.001367
5.45491 9.02484 16.19024 0.020135 0.003617 0.004790
12.77301 16.04210 5.11006 -0.014621 -0.010970 0.002939
6.49142 13.85871 15.03559 -0.001549 -0.005762 0.004350
14.44331 0.54763 8.27603 -0.005410 -0.011854 0.003645
12.33701 8.70560 16.52163 -0.003353 -0.004899 -0.000928
11.97170 5.23220 13.87072 -0.000456 -0.010382 0.006753
15.67408 15.65425 12.63439 -0.001043 0.001608 0.009482
15.38680 10.42062 0.89546 -0.007300 -0.006967 0.000914
7.52290 3.67892 1.60701 0.005906 0.011000 -0.005916
8.14134 2.03270 13.59323 0.000558 -0.002710 0.000020
12.85660 8.10293 2.28596 -0.008038 0.004619 -0.000133
13.97548 9.75940 7.00835 -0.001018 -0.003906 0.000054
1.15816 0.76737 6.44010 -0.009942 0.002334 0.006968
15.67238 2.85668 15.26941 -0.001150 0.000325 0.000348
3.32596 7.73581 2.27297 0.003748 0.004102 -0.006283
5.69607 8.82711 4.40774 0.002978 -0.008201 -0.001100
2.29775 9.43014 12.08386 -0.003340 0.001099 0.002170
0.53477 14.37996 8.46915 -0.008938 0.005690 0.005871
0.75142 10.73466 8.61364 -0.000309 -0.005274 -0.000421
10.30977 2.83855 11.74028 0.006718 -0.001072 -0.000720
8.14691 1.56734 10.35486 -0.012161 -0.002957 0.002868
8.04174 9.06354 4.67982 -0.001980 0.012569 0.009735
7.27199 6.92106 5.64616 0.009023 -0.008861 -0.014371
10.20094 8.25876 11.86253 0.011759 -0.003887 -0.007503
9.15832 13.10310 3.20935 -0.005766 0.010502 -0.007260
12.49258 15.59550 1.73197 -0.002296 -0.008947 0.018365
14.13918 2.90867 6.40777 -0.001825 0.008514 0.004838
15.56577 7.69614 3.69700 0.016583 -0.003738 0.000447
1.21708 4.35605 4.38579 0.012234 -0.003754 0.000930
15.03280 5.36514 16.69495 0.001938 0.006788 -0.006906
11.79276 7.80911 5.19285 -0.008218 0.002200 0.000004
0.66382 2.45042 6.40707 0.003927 -0.003482 0.004939
15.08147 2.32647 0.07282 0.001021 -0.003627 -0.006959
4.93479 7.79451 1.53419 -0.015619 0.001253 -0.002740
4.01249 9.12666 4.89341 -0.000736 -0.010470 0.001639
2.55355 9.23662 13.83653 -0.002301 0.005759 0.002965
1.51784 14.69203 7.05305 -0.001726 -0.007279 0.001888
2.17218 10.68430 9.67764 -0.006360 0.004747 0.000893
10.97498 3.17719 13.33783 -0.001897 -0.004536 0.000215
6.64168 2.48725 10.15105 0.002537 -0.009074 0.001743
9.17713 10.40576 4.93520 -0.006506 0.008671 0.007903
7.96282 5.90039 6.92180 0.003628 0.002988 0.001664
10.03484 7.90529 13.58696 0.010074 0.007365 -0.000793
9.84067 14.72737 3.48595 -0.006984 -0.010038 -0.003098
12.10150 1.98560 1.49617 0.009211 -0.005545 -0.010233
14.63779 2.70118 4.70914 0.006984 0.000863 -0.015462
0.53882 7.13143 3.42644 -0.001548 0.007451 0.007006
0.07867 3.08436 3.90915 0.014563 -0.000872 -0.007148
14.67349 6.85900 0.79790 0.007767 -0.003446 0.002312
13.39098 8.57320 5.09791 -0.005748 -0.000875 0.006938
10.09915 13.91916 1.29744 -0.002810 0.004187 -0.005172
13.74562 1.40930 1.91031 0.004396 -0.000293 0.002779
11.64023 1.24248 15.35944 0.003740 -0.001911 -0.002073
15.24625 4.98172 5.49347 0.004868 -0.016619 0.012834
13.30479 1.73773 5.37534 0.001547 0.004390 -0.005613
15.04439 10.36325 4.45969 0.005572 -0.001812 -0.001279
11.96837 9.54245 5.54243 -0.004515 -0.001267 0.001942
1.16122 12.58605 11.74435 0.010445 0.010466 -0.002723
1.80552 10.71980 13.21421 0.006242 -0.016167 0.001403
9.78556 6.37253 8.89487 0.001626 -0.011875 0.007344
11.62034 1.81236 12.39846 -0.009612 0.007172 0.000556
12.87315 2.47186 3.04497 -0.004561 0.000906 0.029437
9.51743 0.14524 15.42895 0.000896 -0.006480 0.001851
5.34336 8.77276 12.71866 0.006096 0.005137 0.001530
7.00757 9.69328 10.01056 0.002756 -0.009529 -0.005970
8.94755 12.38454 12.18286 0.008873 -0.005253 0.000187
5.65592 10.53035 7.83636 -0.006851 -0.011718 -0.004508
8.74969 9.97630 10.31041 -0.006580 0.004677 0.009363
7.94048 8.51159 10.95784 -0.008097 -0.007514 0.008390
7.92491 11.77760 14.58155 0.013225 -0.005894 -0.004037
11.33511 7.13180 12.64136 -0.012375 0.000302 -0.003923
4.18817 8.57195 6.82892 0.003700 -0.006728 -0.002418
3.55929 8.55594 0.70887 0.002129 -0.000814 -0.005721
11.72495 3.62942 6.73762 -0.008147 0.001080 -0.001357
8.95546 7.16273 6.17200 -0.004652 0.004929 -0.000564
10.43943 11.79710 9.38133 0.005387 -0.006129 0.003740
9.04460 13.86105 4.82676 -0.003349 -0.002618 -0.002351
13.26840 5.30779 5.80944 -0.050038 0.010644 0.009753
7.56139 10.72948 4.27056 -0.002255 0.002221 0.007271
5.19206 10.45535 4.92034 -0.002493 -0.006251 0.013417
4.07368 13.01034 3.87442 -0.006794 0.000352 -0.002265
4.44207 1.25345 2.78383 -0.007296 0.002351 0.001022
3.18180 0.56259 5.86702 -0.006538 -0.008927 0.001101
14.32884 11.49126 8.67557 0.007004 0.003221 -0.007381
10.12699 8.37693 8.37680 0.009111 0.015404 -0.004890
4.92197 14.36074 5.72129 0.004199 -0.001671 0.003668
6.16217 13.57269 6.67128 -0.001617 0.005029 0.007502
11.87710 6.89519 10.17317 -0.001595 0.000550 -0.005345
13.62295 12.46574 11.82968 -0.002291 -0.001274 0.004276
13.24876 11.61152 6.45045 0.004623 0.000604 -0.001292
12.89432 13.56162 9.95718 -0.000902 0.003030 0.000768
0.27587 3.08802 1.18950 0.017410 0.007524 -0.013759
2.42692 6.60124 5.06582 0.006689 -0.001468 -0.007857
1.42981 15.02858 13.28281 0.004164 -0.000189 0.004765
5.13739 13.11342 11.78990 0.005282 0.001696 0.001889
13.56768 14.08160 16.39255 0.009116 0.001144 0.001110
13.19886 0.18334 12.54380 -0.005284 -0.015657 -0.009760
-----------------------------------------------------------------------------------
total drift: 0.084598 0.023718 -0.085816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1130923804 eV
energy without entropy= -2429.1484413696 energy(sigma->0) = -2429.12487538
d Force = 0.2109317E-02[ 0.124E-02, 0.298E-02] d Energy = 0.2116610E-02-0.729E-05
d Force =-0.5533230E+00[-0.555E+00,-0.552E+00] d Ewald =-0.5533231E+00 0.994E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002117 1 .order -0.002109 -0.002976 -0.001243
(g-gl).g = 0.611E-02 g.g = 0.645E-02 gl.gl = 0.116E-01
g(Force) = 0.645E-02 g(Stress)= 0.000E+00 ortho = 0.935E-05
gamma = 0.52690
trial = 0.46077
opt step = 0.79132 (harmonic = 0.79132) maximal distance =0.00341817
next E = -2429.113531 (d E = -0.00256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2004659E-03 (-0.1441920E-01)
number of electron 1276.0000638 magnetization
augmentation part 63.0219744 magnetization
free energy = -0.242911329334E+04 energy without entropy= -0.242914889286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2845553E-03 (-0.3555022E-03)
number of electron 1276.0000638 magnetization
augmentation part 63.0224250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
free energy = -0.242911357790E+04 energy without entropy= -0.242914927141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.3474296E-04 (-0.1299096E-04)
number of electron 1276.0000638 magnetization
augmentation part 63.0220390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
1.0037 1.3952
free energy = -0.242911354316E+04 energy without entropy= -0.242914905589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6827031E-05 (-0.1385825E-04)
number of electron 1276.0000638 magnetization
augmentation part 63.0224077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.0278 0.9812 0.4953
free energy = -0.242911353633E+04 energy without entropy= -0.242914913723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.6128132E-05 (-0.6763168E-05)
number of electron 1276.0000638 magnetization
augmentation part 63.0224077 magnetization
free energy = -0.242911353020E+04 energy without entropy= -0.242914897805E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4286 2 -89.2022 3 -87.7390 4 -88.6460 5 -88.9647
6 -89.3024 7 -89.2989 8 -88.9082 9 -88.1782 10 -88.9245
11 -88.7720 12 -87.5338 13 -88.5669 14 -88.5627 15 -87.9714
16 -88.4465 17 -89.3349 18 -88.3306 19 -89.4727 20 -89.0711
21 -87.2620 22 -88.6913 23 -87.7437 24 -88.5050 25 -88.9827
26 -88.1514 27 -88.5736 28 -88.0261 29 -88.7031 30 -88.0939
31 -88.1184 32 -88.6291 33 -88.5826 34 -87.8173 35 -87.7701
36 -88.1053 37 -88.4903 38 -88.2730 39 -88.2341 40 -88.4161
41 -88.0372 42 -88.0800 43 -88.7100 44 -89.1625 45 -89.3455
46 -88.6574 47 -87.8634 48 -88.3887 49 -87.8745 50 -88.7542
51 -88.4501 52 -89.1916 53 -89.0138 54 -87.5202 55 -89.0255
56 -88.3347 57 -88.9476 58 -88.4470 59 -88.7552 60 -88.1623
61 -89.2454 62 -89.0320 63 -88.8436 64 -89.1392 65 -89.4065
66 -88.5264 67 -88.6995 68 -88.7742 69 -88.0930 70 -75.1536
71 -75.5590 72 -75.2944 73 -75.0701 74 -75.1326 75 -74.8315
76 -75.1620 77 -75.4513 78 -74.9799 79 -75.3807 80 -75.0177
81 -74.6953 82 -74.7552 83 -75.1832 84 -75.4440 85 -74.9383
86 -75.0419 87 -74.8224 88 -75.2193 89 -75.3047 90 -75.3317
91 -75.0205 92 -75.7008 93 -75.3006 94 -74.9677 95 -75.1000
96 -75.3614 97 -74.3272 98 -75.0325 99 -75.0845 100 -75.4106
101 -75.2260 102 -74.6213 103 -74.6468 104 -75.2016 105 -75.2332
106 -75.3055 107 -74.9133 108 -75.1313 109 -74.9046 110 -75.4447
111 -75.0912 112 -74.7636 113 -74.8713 114 -74.6068 115 -75.1807
116 -74.4917 117 -75.3979 118 -75.0229 119 -74.7479 120 -74.8117
121 -74.7520 122 -75.1922 123 -74.9356 124 -75.5409 125 -74.2608
126 -75.1058 127 -75.0231 128 -74.8515 129 -75.2811 130 -74.9231
131 -74.7611 132 -75.2874 133 -75.1151 134 -75.1494 135 -74.6469
136 -74.6925 137 -74.8630 138 -74.9083 139 -75.1901 140 -75.0781
141 -75.0828 142 -75.3939 143 -75.2033 144 -74.3590 145 -74.9288
146 -75.2229 147 -75.1960 148 -75.2031 149 -75.2146 150 -74.4402
151 -75.0515 152 -75.1189 153 -74.9957 154 -75.1444 155 -74.9977
156 -75.1762 157 -74.6481 158 -75.2300 159 -75.1971 160 -75.1842
161 -75.0859 162 -75.4263 163 -75.3198 164 -75.0274 165 -75.2089
166 -74.9180 167 -74.8584 168 -74.9280 169 -74.7562 170 -74.5821
171 -75.4183 172 -52.2934 173 -52.7810 174 -52.6453 175 -52.6478
176 -52.3487 177 -52.2013 178 -52.3624 179 -52.2693 180 -52.1399
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.36120 -9207.94653 -8226.48214 -593.55899 -243.70257 -628.33296
Hartree 10529.27902 10746.66575 11586.29057 -381.88128 -137.38799 -556.42592
E(xc) -5347.42386 -5348.11888 -5348.30123 -0.27358 -0.90871 -0.30672
Local -17253.23336-17411.31056-19258.19030 962.89390 324.26269 1187.32237
n-local -909.65012 -911.81115 -914.29374 -4.44918 3.89567 -2.52744
augment 346.45475 347.17146 349.46065 1.20492 2.02502 1.00309
Kinetic 20562.53393 20560.54140 20576.20892 17.81716 48.86168 -6.62472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.7864698 -28.1941324 -38.6928950 1.7529547 -2.9541992 -5.8922950
in kB -7.8276866 -9.6853455 -13.2919166 0.6021810 -1.0148367 -2.0241415
external PRESSURE = -10.2683162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.632E+02 -.373E+02 0.432E+02 -.699E+02 0.411E+02 -.458E+02 0.663E+01 -.379E+01 0.258E+01 -.247E-04 -.103E-03 -.179E-04
0.909E+01 0.501E+01 -.191E+02 -.960E+01 -.763E+01 0.209E+02 0.508E+00 0.261E+01 -.174E+01 0.117E-03 0.341E-03 0.448E-03
0.638E+01 -.476E+02 0.413E+02 -.706E+01 0.541E+02 -.453E+02 0.681E+00 -.655E+01 0.394E+01 -.275E-06 -.187E-03 -.185E-03
0.159E+02 0.296E+02 0.173E+02 -.168E+02 -.312E+02 -.199E+02 0.975E+00 0.161E+01 0.263E+01 -.166E-03 0.108E-03 0.210E-03
0.174E+01 0.439E+02 0.523E+02 -.309E+01 -.469E+02 -.589E+02 0.136E+01 0.306E+01 0.666E+01 -.129E-03 -.248E-03 -.230E-03
0.119E+02 0.696E+01 0.224E+01 -.136E+02 -.898E+01 -.382E+01 0.169E+01 0.203E+01 0.156E+01 -.257E-03 -.651E-04 -.301E-03
0.314E+02 -.240E+02 -.273E+02 -.366E+02 0.268E+02 0.325E+02 0.512E+01 -.273E+01 -.524E+01 0.470E-03 0.169E-03 0.787E-05
0.290E+02 0.111E+02 0.179E+02 -.321E+02 -.116E+02 -.185E+02 0.314E+01 0.546E+00 0.595E+00 0.235E-03 0.957E-04 -.119E-03
0.386E+02 0.855E+02 0.609E+01 -.423E+02 -.924E+02 -.630E+01 0.373E+01 0.693E+01 0.215E+00 0.889E-04 0.277E-04 0.178E-04
0.811E+01 -.505E+01 -.234E+02 -.864E+01 0.391E+01 0.263E+02 0.542E+00 0.114E+01 -.295E+01 -.286E-03 0.205E-03 -.149E-03
-.418E+02 -.483E+02 -.410E+01 0.467E+02 0.539E+02 0.540E+01 -.489E+01 -.559E+01 -.131E+01 0.164E-03 -.510E-04 0.144E-03
-----------------------------------------------------------------------------------------------
0.126E+03 0.853E+02 0.171E+02 -.128E-12 0.234E-12 -.171E-11 -.125E+03 -.853E+02 -.172E+02 -.102E-01 -.115E-01 0.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16509 0.82744 15.93323 -0.015732 -0.007120 0.005351
3.83537 1.28115 7.95902 -0.015893 0.011986 -0.018514
1.09626 4.07429 1.94690 -0.006849 0.009362 -0.005453
4.31706 5.42260 5.02687 -0.000806 -0.002616 0.011064
0.85262 1.43710 8.63642 -0.030500 -0.002740 -0.001439
2.92045 1.27631 15.01224 -0.015720 -0.002444 0.009186
0.12818 3.15014 11.11170 -0.010593 -0.004584 -0.000093
2.90030 3.39573 12.69257 -0.024118 -0.002359 -0.011411
0.96147 6.20905 16.46229 0.001331 0.003821 -0.031150
4.49796 7.30932 7.52841 0.012004 -0.005833 0.009522
1.39760 10.84360 2.37567 -0.027205 0.019364 -0.007647
4.37163 9.95637 2.62499 -0.011372 -0.005705 -0.010906
1.68731 6.49449 8.04881 0.002154 0.007410 -0.008938
3.53304 5.55242 14.80125 -0.022489 -0.000612 -0.002515
0.33257 12.00369 10.64850 0.002704 -0.003710 -0.000403
4.24198 10.74853 12.89680 0.001681 0.006158 -0.004174
1.66007 12.86163 16.75581 -0.004647 -0.002249 0.009648
3.93046 14.28952 4.60548 -0.000170 0.000921 0.002745
1.18356 15.70915 1.43224 -0.004895 0.013855 -0.007733
3.44300 0.21243 3.03707 0.011077 -0.000958 0.006089
2.23281 12.63628 8.16330 -0.029102 0.001933 0.003124
4.26462 12.85031 15.16442 -0.002864 -0.024325 0.008445
0.67087 16.10641 10.86740 0.011051 0.000858 -0.004107
2.85865 15.24850 13.58670 0.015381 0.001237 -0.000830
5.75175 1.06419 16.10137 0.003627 0.019653 -0.004985
10.74038 0.17296 6.24362 0.023756 0.006834 0.030590
7.99930 3.11569 0.31503 0.016841 0.009997 -0.001274
10.72472 4.77652 2.95392 0.014476 -0.017468 -0.000145
6.47162 0.25792 9.15714 -0.000954 0.020756 -0.009545
9.42429 1.30174 13.41425 0.008614 -0.004102 0.019641
8.15111 2.71116 8.21131 -0.005190 0.014126 -0.003014
9.91802 5.03723 9.46129 0.008196 0.000464 0.001630
7.82807 5.00602 14.71522 0.026415 0.001247 0.006440
11.86118 4.84079 5.89984 0.003111 -0.011367 0.012562
7.49559 7.59360 16.31032 0.005329 -0.010146 0.003504
9.08589 9.76138 2.57035 0.010489 -0.014995 -0.011322
7.26090 8.11897 7.73136 0.000456 0.021417 0.004904
9.13847 6.05423 12.27899 -0.004365 -0.020631 -0.016053
8.95021 10.92067 13.92819 0.006691 0.000513 -0.006702
10.31006 14.49534 16.72350 0.010111 -0.001490 0.009130
10.72674 12.70196 8.24459 0.022168 -0.009909 0.005354
7.36847 14.80553 3.38319 -0.016464 -0.003188 0.003824
6.99864 12.24568 8.35098 -0.003445 0.010686 -0.006085
11.34937 11.81588 15.58472 0.008387 -0.000099 0.010713
6.87410 14.27057 10.85406 -0.004179 0.009651 -0.007253
9.46225 15.08618 12.35357 0.004582 0.005247 0.009657
15.45070 0.83016 6.13947 0.020134 -0.013901 0.009074
13.52687 4.95957 1.73934 -0.007481 0.002731 0.043118
15.70227 5.29764 4.11170 0.017045 0.032899 -0.021642
11.66736 0.94789 9.14625 0.010733 -0.000873 0.014201
13.94267 1.11654 15.03342 -0.004317 -0.000780 0.002319
12.83010 3.77555 9.59805 -0.000028 0.001077 -0.022767
14.51779 4.95433 11.90486 -0.012499 -0.022702 -0.009867
13.15206 6.51294 15.65798 0.035267 -0.034207 0.000273
0.08022 7.83321 5.73835 -0.011201 -0.030107 -0.032206
12.07141 9.05619 3.10900 0.005153 -0.002515 -0.011792
16.41460 10.71880 4.89632 -0.016547 0.010402 -0.025742
14.68660 8.73929 7.80498 -0.004008 -0.001250 -0.003715
14.93628 7.62913 13.17760 -0.005017 0.006439 -0.003257
12.14913 8.11662 9.37918 0.002571 0.013890 -0.020975
15.04353 10.72442 12.57756 0.022664 0.004189 0.009067
13.10873 11.23522 1.30929 -0.003128 0.009754 0.003286
16.26442 13.33856 6.49491 0.012321 -0.008042 -0.027162
13.41533 13.86167 2.81603 0.002800 0.002441 0.007371
16.00501 15.23942 3.95746 0.003409 0.027867 -0.020395
13.70391 12.35981 7.64006 -0.014796 -0.000074 -0.002835
15.88113 12.48086 15.01490 0.006918 0.002259 0.019788
12.18072 15.32175 11.05260 0.000409 -0.007037 -0.001804
13.83018 14.59734 15.03005 -0.006496 0.002386 0.001627
0.14948 16.62450 0.57299 0.005479 0.005735 0.008697
4.55744 2.69309 7.46747 0.000098 -0.008628 0.001306
4.77912 6.10023 6.45402 -0.001426 0.017709 0.006823
3.05906 6.27215 4.38560 -0.002533 -0.005506 0.006649
2.47734 1.68510 8.76291 0.021926 0.003593 0.010210
0.51949 16.66807 9.30190 0.007013 0.010743 -0.003424
2.91368 2.00131 13.55641 0.003332 0.002558 0.002968
0.11375 2.60691 9.56302 -0.001023 -0.003538 -0.000486
2.66211 4.61875 13.75447 0.007436 0.021944 0.012105
1.62904 3.41730 11.65069 0.011565 -0.000207 0.013386
1.58657 1.69346 15.85429 0.005832 -0.004494 0.001870
0.93242 5.55519 1.20689 0.012124 -0.030923 0.024265
2.96498 10.85114 2.74609 0.014123 -0.001757 0.011423
3.23093 6.92839 8.47747 0.020181 0.007762 0.001749
1.36416 7.16393 6.53591 0.000422 -0.000342 0.004535
4.59488 11.47504 14.32830 -0.004400 0.009728 0.017813
5.44988 9.70750 12.46693 -0.001666 -0.004637 0.001518
2.48638 6.25653 15.84061 0.004810 0.001664 0.007072
1.08907 11.79662 1.08469 0.000624 -0.015830 -0.003482
4.21263 15.55717 3.57714 -0.000507 -0.005733 0.008563
1.55481 14.35405 0.63302 0.001398 0.010015 0.002937
3.57275 0.25002 6.72038 -0.007009 0.011743 -0.018407
2.46521 0.81555 4.25355 -0.036138 -0.007023 -0.002631
2.55653 16.56352 1.70777 -0.017164 -0.000024 -0.013539
3.51084 13.85439 14.11916 -0.014803 0.021158 -0.021980
2.95576 16.34316 14.81601 -0.004356 -0.007409 -0.006150
5.58657 13.98459 11.83510 0.001180 -0.006857 -0.005398
3.67725 15.78933 12.28687 -0.026554 0.003205 0.012275
3.20452 12.50816 16.38482 0.013390 0.002870 0.000117
0.77647 12.76986 15.38485 -0.007012 0.005109 -0.000256
5.75501 0.13900 0.72504 -0.011078 0.004867 -0.008390
6.75630 2.31709 16.36574 -0.011225 -0.008810 -0.012119
11.31600 4.36717 4.42574 -0.008855 -0.016694 -0.014207
11.96452 5.38076 2.04894 0.008207 -0.011879 -0.009216
9.41408 15.97069 6.78012 0.026003 -0.009083 -0.004964
4.86466 0.56874 8.98833 0.030405 -0.013004 0.011986
6.68881 15.77222 10.27896 0.001988 -0.020929 0.010762
9.67269 5.07980 11.07311 -0.010941 0.016233 0.032297
11.40624 4.42288 9.18658 -0.001062 -0.000409 -0.018909
8.77962 4.11843 8.76435 -0.009931 -0.003488 -0.016598
4.24443 1.72818 15.88728 0.013241 0.001133 0.006966
8.45576 4.32114 16.06999 -0.005521 -0.006314 -0.006485
7.29077 6.50613 15.06749 0.004518 -0.001214 -0.002777
10.50837 8.93178 2.64415 -0.022486 0.005110 -0.012054
9.31253 11.22691 1.84735 0.008426 -0.005800 -0.012528
5.85910 7.53270 8.41341 -0.002161 0.014273 -0.000899
7.15424 2.98890 6.93925 0.010896 0.003409 0.005341
8.35870 8.48126 8.91758 0.008641 -0.013339 -0.022903
10.27588 10.78890 14.91606 -0.004409 -0.003378 0.001926
9.34355 11.52750 12.44679 -0.008442 0.018286 0.010196
9.04284 5.10903 13.62364 -0.013467 0.002221 0.016845
4.63803 4.67160 15.63344 0.002306 -0.016467 -0.003669
8.93554 15.34734 16.32144 -0.016980 -0.003927 0.017731
12.95754 13.06435 4.16967 -0.006362 0.002276 -0.004624
7.33066 15.53294 1.84868 0.017462 -0.014763 0.005321
9.83216 14.02998 8.51476 -0.002419 0.024645 -0.016089
6.97845 13.12371 6.96106 0.008017 -0.012660 0.010506
5.69486 11.23981 8.50370 0.013470 0.025136 0.011517
12.76616 11.82924 14.80097 -0.016284 0.000140 0.003785
6.94149 13.14538 9.70446 -0.003605 -0.001039 0.006850
9.03691 16.65830 12.48792 0.003583 -0.019973 -0.007965
10.63290 14.85481 11.25578 -0.009008 0.004843 0.010303
8.19866 14.18399 11.80135 0.002715 0.000206 0.006986
10.61289 13.27430 15.66665 0.008320 -0.004436 -0.003284
12.22528 14.89439 2.35126 0.000843 0.051786 -0.034273
13.63296 3.37491 1.30521 0.008565 0.024160 0.014660
14.39376 5.19423 3.11928 0.004540 -0.023412 0.003558
11.49775 0.90977 7.52598 -0.011173 0.008092 -0.016466
12.30511 16.22191 9.69008 -0.003910 0.026431 -0.007720
13.94925 1.46443 13.38804 0.004385 0.003860 0.005649
12.70418 2.14468 9.59193 -0.010109 -0.007609 0.002273
14.38165 6.58542 11.99765 0.005382 0.004417 0.001027
15.92635 4.53160 11.13579 -0.014846 0.005913 0.010961
13.26875 4.29486 11.08822 0.022504 0.009583 0.025607
12.52288 1.57714 15.66616 0.016297 -0.014365 0.000623
10.01365 0.81300 14.89391 -0.021474 -0.007599 -0.015485
0.51718 9.38927 5.44120 0.005452 0.013809 0.007193
16.36469 11.72715 6.16737 -0.005758 0.019483 0.036527
0.53288 11.41097 3.65253 0.003748 -0.008424 -0.006422
15.46325 7.75342 6.73650 0.002372 0.014558 0.005672
10.88358 6.06266 6.39683 -0.008731 -0.040931 -0.013991
13.94591 4.25312 8.49055 -0.062644 0.007515 0.005872
14.54601 9.18418 12.78018 -0.001515 -0.009493 0.007239
13.61462 7.85933 8.66696 0.002512 0.000254 -0.002987
15.83491 11.26346 13.91437 -0.005465 -0.015455 -0.016841
16.06177 10.79946 11.30628 -0.007082 0.005741 -0.004458
13.68024 11.61982 12.34402 0.005069 0.000742 0.001687
14.21412 7.24013 14.57705 -0.001734 0.004921 0.008656
12.59757 10.60505 2.75666 0.000653 -0.010944 0.005290
16.32328 14.09703 5.05157 0.009163 -0.039625 0.032685
13.70857 12.72305 1.66489 -0.008084 -0.011860 0.000567
15.84530 16.66890 4.72221 -0.014776 0.009718 -0.010777
0.57542 15.38194 2.91373 0.006013 0.004401 0.003026
14.71839 14.80341 3.06878 -0.010633 0.009212 0.009132
14.79039 13.51256 7.21105 -0.001598 0.000898 -0.009778
12.38444 13.05196 8.36193 0.001338 -0.010657 -0.007830
11.07232 8.24728 8.10682 0.009030 0.000563 0.011989
15.18020 13.83773 14.42058 -0.012265 -0.003519 0.003218
13.09232 13.95426 10.84987 0.003808 -0.020333 -0.016560
14.18717 16.18511 15.19936 -0.003708 0.003276 0.005071
12.54715 16.13313 12.39736 0.022681 0.023775 0.016514
11.73943 11.36879 0.36880 0.001020 0.001321 0.000119
2.90864 3.62050 1.93742 0.011600 0.011684 -0.008554
5.71978 5.27212 3.83907 -0.001241 0.002416 0.006424
0.40344 1.47082 6.83559 -0.004197 0.002698 -0.006905
4.45325 3.53323 11.70088 -0.010026 0.005906 0.006060
15.38287 1.96018 15.84271 0.007489 -0.000317 -0.007217
4.01157 8.37352 1.69450 0.003386 -0.009670 0.000676
0.33092 7.95031 16.59794 0.003648 0.004414 -0.016707
4.87599 9.55689 4.37136 0.002257 -0.002763 -0.006150
5.58439 11.08598 1.78235 0.007880 0.000722 0.007639
1.62006 4.67530 7.75609 -0.012651 -0.001631 0.001142
4.38042 6.85786 13.79669 0.001311 0.000276 -0.000055
0.62078 7.07575 9.44165 -0.000942 0.008137 -0.013521
2.57207 9.95827 13.00776 0.000535 0.005930 0.004219
0.10040 7.48116 13.21433 -0.004354 -0.008820 0.007515
3.03073 11.73393 6.71184 0.009765 -0.002467 -0.001151
0.95674 13.90066 7.57553 -0.000540 -0.000392 -0.004243
1.38949 11.34841 9.27175 -0.003691 -0.003362 0.000255
3.53911 13.58807 9.10731 0.003073 -0.003827 0.010020
10.15468 1.35560 4.93651 -0.003660 0.012814 0.007055
9.33559 5.98520 3.09121 0.003572 -0.002221 0.006736
10.70929 2.36691 12.64614 0.000996 -0.002223 0.004474
7.34681 1.81405 9.63743 -0.011354 -0.012069 -0.010923
6.22415 0.09410 14.60843 0.000972 -0.004174 0.000698
8.39732 10.01801 4.26836 -0.006445 -0.002901 -0.003765
10.44306 11.92616 6.57801 0.000907 0.002272 0.010437
7.94443 6.92134 6.51630 0.000140 -0.001096 0.001641
7.98892 9.20996 10.11347 0.000666 -0.003767 0.007584
10.28853 7.46501 12.61352 0.008539 -0.000667 -0.005350
12.10360 9.63469 10.42885 0.006323 0.006447 -0.005052
6.79277 0.15509 1.67983 -0.008782 0.007403 0.002588
6.50658 9.11134 15.88750 0.002336 0.000923 0.012876
9.01406 14.05251 3.74334 0.006298 -0.002498 -0.011189
11.88935 15.57709 5.56884 -0.005732 -0.003490 -0.005809
5.82665 13.54498 15.85183 -0.001880 -0.002410 0.006215
13.04994 2.26107 1.98036 0.020787 0.022540 -0.007405
14.28692 2.17473 5.60394 -0.005159 0.000419 0.001844
16.36212 7.05150 4.11399 -0.010567 0.005239 -0.005584
0.40045 4.11563 3.68357 0.020016 -0.010522 -0.030168
14.68504 16.49948 7.48458 -0.002723 0.000784 0.002602
14.20878 5.96629 0.35058 -0.006825 0.016202 -0.004156
11.88309 7.78453 16.14039 -0.004597 0.002923 0.010753
12.32108 8.72622 4.89983 -0.001899 -0.000870 -0.015798
12.30692 5.03480 14.89841 -0.016773 -0.012508 0.008331
15.65665 15.84414 11.55350 -0.006226 0.003518 -0.006632
14.38167 10.10395 0.58975 -0.005103 0.000299 0.013955
3.82743 4.03808 5.37555 -0.005104 0.014654 -0.008507
1.42685 0.45037 11.64443 -0.008670 -0.011810 -0.007841
10.26066 3.50591 2.32961 -0.003782 -0.009017 -0.024468
6.95363 16.38813 7.84941 0.001385 -0.000612 -0.005972
6.74158 4.20230 14.13367 -0.006891 -0.000046 -0.004691
8.94932 7.89790 16.42640 -0.009722 -0.001006 -0.001803
6.88261 9.39604 7.04231 -0.001841 -0.014345 -0.001770
6.31249 13.75471 3.43368 0.004482 0.005990 -0.003782
8.25308 11.48198 8.30202 0.003745 -0.007585 0.000093
9.82783 14.52852 13.66445 -0.008380 0.002965 -0.020786
14.56135 4.37204 13.26009 0.005382 -0.000203 0.001970
15.67043 9.35952 8.72331 0.004615 0.004480 -0.014868
4.09683 3.25151 6.80676 -0.003213 0.004442 0.004954
4.43143 15.20085 12.02233 0.009973 -0.012064 -0.014405
8.57392 16.43033 6.95885 -0.027749 0.008991 0.005710
10.12768 11.30335 1.30267 -0.011259 0.002265 -0.001522
6.17983 2.93102 7.11619 -0.002423 0.003123 0.006494
4.46799 3.73439 15.85616 0.000070 0.007428 0.001811
12.79668 12.11266 3.98895 -0.013806 -0.024521 0.000263
9.66063 14.71157 7.80808 0.004215 -0.019011 0.015918
12.87432 11.77456 13.81125 0.009261 -0.001027 0.008487
14.80734 1.72256 13.00365 0.008118 0.012384 -0.009528
11.13413 6.76406 7.04297 -0.013991 0.052831 0.027415
14.86599 4.00824 8.68997 0.030102 0.001583 0.017268
0.18978 16.56738 14.78345 0.002968 0.004459 0.005731
16.15328 2.14611 11.99112 -0.002956 0.010842 -0.009456
0.16205 5.32796 15.56026 0.003560 0.003610 0.010806
0.92121 9.48175 2.07494 0.001417 -0.007988 -0.003817
16.08353 13.05566 10.14174 0.001454 -0.002856 0.001992
4.27877 11.77450 11.80471 -0.004130 -0.003401 0.009101
2.56400 14.41251 5.17141 0.010991 0.001952 -0.006175
1.52343 0.55305 4.22134 0.029184 0.019664 0.009207
1.43350 14.83907 10.78596 0.002362 0.000291 0.001594
9.14772 2.19635 0.51938 -0.001072 0.006760 -0.002197
9.26139 1.90613 7.66954 0.007788 0.007190 -0.001071
7.02996 6.95207 0.81509 0.010291 0.000424 -0.007544
8.16593 8.91913 1.75452 -0.004819 -0.003649 0.002272
7.75904 6.51664 11.92551 0.006556 0.012384 0.013287
8.49003 9.52911 13.73224 0.003839 0.001017 0.008826
11.41976 15.47662 16.59556 -0.004355 -0.005718 0.004497
8.25957 15.30187 0.28437 0.010102 0.003003 -0.025514
7.03271 15.89197 4.35366 0.004026 -0.005984 -0.008933
10.35523 1.18039 9.78639 0.016122 0.000869 -0.002420
15.21766 12.11413 16.26424 -0.007379 -0.003817 -0.017925
12.69335 14.42187 14.11549 0.009229 0.001528 0.006422
3.49789 4.51785 1.69972 0.006639 -0.014322 -0.005244
5.40726 4.74142 2.93016 0.005800 -0.002595 -0.015831
5.34173 3.55176 12.34954 -0.006322 0.002506 -0.005418
0.05035 8.15884 0.87326 0.003324 0.002181 0.003934
6.59388 10.66397 1.71042 -0.009750 0.001637 -0.002336
0.57403 4.35707 7.65530 0.006571 -0.001907 -0.003903
5.19628 6.41836 13.20617 0.005294 0.006737 -0.007281
0.68081 8.16346 9.58365 0.000881 -0.014212 -0.000527
0.48669 7.72801 12.21617 0.001640 -0.000108 -0.008476
2.40014 11.71299 5.81461 -0.001913 0.001282 -0.006663
4.04536 14.30292 8.43908 -0.010545 -0.009331 -0.006598
9.35321 2.02464 5.27898 0.000757 -0.007690 0.010543
8.49260 5.49438 3.59607 0.008557 -0.000077 -0.006786
6.21823 0.73536 13.71700 0.008760 -0.013734 -0.011906
10.72462 10.86288 6.60246 -0.004369 0.004184 -0.002964
11.07665 9.96066 10.64705 0.023317 0.003466 0.005443
7.62086 0.80825 1.35443 -0.007152 0.009020 -0.005777
6.92229 10.00124 16.37662 -0.002748 -0.005440 -0.001851
12.23713 14.88720 6.34816 -0.002532 0.001099 -0.000456
6.36403 12.79600 16.44818 -0.009756 0.002875 0.002349
15.37940 15.78178 7.92891 -0.022634 0.014433 -0.000052
11.22355 7.38314 0.15856 -0.005715 0.003763 0.009589
11.40802 4.80085 15.49145 0.020356 -0.006348 -0.020154
15.04942 0.05731 11.35120 0.005379 -0.012193 -0.001212
14.20969 9.08918 0.97209 0.008539 0.013079 0.000551
3.12729 2.85360 1.18306 0.010968 0.004653 -0.002622
6.11903 6.25166 3.54142 0.000614 -0.003380 -0.005335
4.45699 4.43829 11.07573 0.001101 -0.006738 -0.001125
16.12208 8.10538 15.97586 0.004444 0.005852 -0.004300
5.23042 11.30634 0.76938 -0.001633 -0.001576 -0.000153
2.13619 4.42191 6.81958 -0.002989 -0.002326 -0.012454
4.79615 7.64403 14.43815 0.003380 -0.001180 0.002271
16.24762 6.78308 9.34375 0.006065 0.006462 0.001665
0.42850 6.46150 13.46114 0.000685 -0.000285 -0.003291
3.24667 10.68970 6.97987 -0.006176 0.008071 -0.000036
4.28856 12.89238 9.50080 -0.006651 -0.001684 0.005267
10.96348 1.98385 4.54306 -0.002670 -0.000215 0.016385
8.99795 6.32719 2.10344 -0.010354 0.003443 0.001360
5.52226 15.95155 14.43625 0.013575 0.003152 0.001956
11.02381 12.42850 5.79184 -0.002102 -0.005004 -0.015978
12.61308 10.47938 9.94455 0.003632 -0.004231 0.010872
6.39292 0.52226 2.63933 0.003684 -0.011346 0.005760
6.54054 9.28806 14.80539 0.000130 0.005954 -0.003949
11.39228 14.98542 4.79482 0.007069 -0.000024 0.003877
5.62411 14.41068 16.49763 0.007410 -0.011064 0.006644
13.76567 15.97949 7.21576 0.000635 0.005329 0.007698
11.26042 8.06618 15.28220 -0.005907 -0.000349 -0.014310
12.93134 4.13217 14.89379 -0.020294 0.024598 -0.000989
15.16407 14.99177 11.06910 0.005688 0.005699 0.001913
14.34797 10.06928 16.25876 0.003724 -0.005225 -0.000811
3.22369 3.24217 2.91881 0.012394 0.005185 -0.015131
6.52318 4.69117 4.31702 -0.004892 0.000830 0.001490
4.52402 2.65572 11.04134 -0.003626 0.010373 0.003348
1.09757 8.68030 16.30179 -0.003901 -0.004448 0.001309
5.64962 12.03884 2.32726 0.004693 -0.010743 0.001969
2.08581 4.11150 8.57203 -0.009298 0.001199 -0.003302
3.63415 7.28886 13.11363 0.012246 0.007075 -0.004332
1.00865 6.59057 10.35027 -0.002416 -0.000287 0.000777
0.55126 8.17937 13.92827 -0.005417 -0.010098 0.004033
3.99319 12.19623 6.44578 -0.011613 -0.003093 0.005005
3.11710 14.16771 9.93856 -0.002068 0.000640 0.004670
9.76039 0.75168 4.10324 0.003132 0.003662 -0.003172
9.63330 6.85917 3.68245 -0.021386 -0.015452 -0.009136
7.22440 16.33724 14.72469 -0.007021 0.000914 -0.001945
9.37878 11.99683 6.32294 0.005151 0.001801 -0.004735
12.60399 9.44727 11.38599 0.003331 0.014460 0.006615
5.45526 9.02492 16.19057 0.020350 0.002971 0.003619
12.77289 16.04196 5.11011 -0.014007 -0.010517 0.002814
6.49146 13.85848 15.03570 0.000795 -0.004574 0.003435
14.44315 0.54784 8.27593 -0.005947 -0.012730 0.003552
12.33688 8.70531 16.52140 -0.000593 0.002205 0.001762
11.97194 5.23260 13.87074 -0.000841 -0.013495 0.011257
15.67449 15.65441 12.63432 -0.002180 0.000398 0.013148
15.38683 10.42063 0.89567 -0.009193 -0.006784 -0.000543
7.52294 3.67948 1.60644 0.007080 0.009237 -0.006860
8.14136 2.03261 13.59310 -0.005132 0.000139 0.000541
12.85669 8.10262 2.28605 -0.010872 0.007995 0.001068
13.97513 9.75937 7.00823 -0.000441 -0.004348 0.001322
1.15801 0.76716 6.44086 -0.011559 0.003829 0.005224
15.67253 2.85675 15.26949 -0.002551 0.000597 0.000254
3.32574 7.73580 2.27308 0.006440 0.007921 -0.010454
5.69600 8.82683 4.40735 0.003748 -0.008219 -0.000596
2.29778 9.43019 12.08401 -0.003845 -0.001878 -0.001008
0.53402 14.37990 8.46883 -0.008379 0.009312 0.010603
0.75108 10.73422 8.61374 0.000574 -0.004865 -0.000535
10.30969 2.83835 11.74047 0.005913 0.001897 -0.003856
8.14683 1.56713 10.35471 -0.010002 -0.002630 0.005736
8.04175 9.06376 4.67977 -0.001469 0.013947 0.009829
7.27228 6.92105 5.64624 0.008144 -0.009416 -0.015413
10.20123 8.25842 11.86199 0.011150 -0.002558 -0.005933
9.15822 13.10325 3.20897 -0.007121 0.009860 -0.006391
12.49270 15.59605 1.73213 -0.013489 -0.039540 0.044625
14.13908 2.90894 6.40762 -0.000905 0.010304 0.005060
15.56565 7.69628 3.69715 0.023247 -0.009451 0.000809
1.21733 4.35643 4.38506 0.014422 -0.004568 0.003298
15.03281 5.36490 16.69493 0.004806 0.006817 -0.008537
11.79237 7.80930 5.19243 -0.007969 0.001154 0.000744
0.66369 2.45041 6.40753 0.005188 -0.003375 0.004164
15.08094 2.32657 0.07265 0.000921 -0.002343 -0.002995
4.93479 7.79455 1.53429 -0.023453 0.006256 -0.002052
4.01245 9.12619 4.89308 -0.002008 -0.011103 0.002633
2.55354 9.23669 13.83673 -0.001353 0.003833 0.003292
1.51798 14.69201 7.05291 -0.002662 -0.006614 0.003890
2.17217 10.68450 9.67765 -0.007172 0.003304 0.001059
10.97491 3.17708 13.33799 -0.002154 -0.002707 0.001294
6.64154 2.48724 10.15082 0.002628 -0.008753 0.002879
9.17707 10.40609 4.93502 -0.004560 0.009631 0.009436
7.96320 5.90036 6.92193 0.002841 0.004545 0.001527
10.03506 7.90536 13.58685 0.010134 0.009536 -0.000711
9.84068 14.72706 3.48575 -0.008357 -0.008933 -0.002258
12.10260 1.98557 1.49611 -0.003392 -0.008455 -0.012194
14.63812 2.70087 4.70907 0.008316 0.005487 -0.019461
0.53938 7.13144 3.42670 -0.002355 0.009953 0.005642
0.07876 3.08462 3.90838 0.015973 -0.000058 -0.005406
14.67326 6.85905 0.79790 0.011228 -0.004359 0.003972
13.39076 8.57319 5.09788 -0.007238 -0.000850 0.005958
10.09903 13.91906 1.29749 -0.002025 0.006309 -0.010347
13.74552 1.40946 1.91057 0.014234 -0.008903 0.004868
11.64046 1.24229 15.35922 -0.002505 -0.004056 -0.003820
15.24768 4.98142 5.49378 0.005446 -0.016668 0.008256
13.30494 1.73790 5.37521 0.003239 0.004890 -0.005439
15.04433 10.36333 4.45960 0.005212 -0.001141 -0.001021
11.96811 9.54247 5.54189 -0.005931 0.002273 0.005359
1.16205 12.58649 11.74387 0.006803 0.008259 -0.004176
1.80551 10.71952 13.21435 0.006996 -0.015710 0.001042
9.78559 6.37239 8.89527 0.001155 -0.006154 0.004962
11.62016 1.81237 12.39863 -0.008812 0.005859 0.000558
12.87331 2.47209 3.04495 -0.007036 0.001483 0.041932
9.51712 0.14490 15.42882 0.004633 -0.002016 -0.001932
5.34363 8.77291 12.71882 0.006178 0.010451 0.000050
7.00770 9.69293 10.01047 -0.001757 -0.008074 -0.006365
8.94772 12.38466 12.18312 0.014019 -0.016709 0.003637
5.65582 10.53057 7.83665 -0.007486 -0.023243 -0.015446
8.74927 9.97608 10.31030 -0.001518 0.007549 0.012113
7.94026 8.51108 10.95731 -0.007143 -0.008316 0.011863
7.92520 11.77761 14.58139 0.010571 -0.004123 -0.001599
11.33525 7.13158 12.64123 -0.015284 0.000859 -0.003665
4.18829 8.57221 6.82869 0.003971 -0.007090 -0.001527
3.55926 8.55641 0.70873 0.002681 -0.001933 -0.002664
11.72390 3.62913 6.73736 -0.009180 -0.007274 0.005569
8.95553 7.16287 6.17228 -0.001647 0.005635 -0.001930
10.43958 11.79663 9.38118 0.005934 -0.004083 0.002179
9.04429 13.86096 4.82640 -0.003169 -0.003651 0.002155
13.26644 5.30884 5.80966 -0.047932 0.007074 0.010501
7.56131 10.72966 4.27042 -0.002150 0.002278 0.007452
5.19180 10.45502 4.92017 -0.001397 -0.005443 0.015531
4.07349 13.01024 3.87432 -0.006634 0.001469 -0.001605
4.44167 1.25339 2.78370 -0.003848 0.004348 0.000880
3.18157 0.56256 5.86688 -0.003286 -0.011192 0.008558
14.32928 11.49131 8.67526 0.006681 0.003481 -0.007068
10.12726 8.37780 8.37733 0.011569 0.014167 -0.007741
4.92229 14.36079 5.72117 0.002042 -0.002247 0.002163
6.16216 13.57282 6.67179 -0.013184 0.011115 0.003486
11.87739 6.89550 10.17265 -0.004185 -0.007146 -0.000169
13.62302 12.46557 11.83003 -0.002034 -0.000635 0.003384
13.24889 11.61149 6.45021 0.004889 0.000909 -0.000545
12.89415 13.56154 9.95684 0.002709 0.010083 0.016328
0.27635 3.08775 1.18899 0.016584 0.007917 -0.015662
2.42676 6.60115 5.06561 0.012301 -0.004253 -0.013126
1.42962 15.02845 13.28299 0.005031 0.000490 0.004170
5.13782 13.11326 11.78990 0.005530 0.004876 0.002692
13.56794 14.08153 16.39273 0.010127 0.003611 -0.003795
13.19926 0.18346 12.54377 -0.012796 -0.023699 -0.011360
-----------------------------------------------------------------------------------
total drift: 0.075897 0.020324 -0.078446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1135302012 eV
energy without entropy= -2429.1489780468 energy(sigma->0) = -2429.12534615
d Force = 0.4365438E-03[-0.186E-04, 0.892E-03] d Energy = 0.4378208E-03-0.128E-05
d Force =-0.3991527E+00[-0.400E+00,-0.398E+00] d Ewald =-0.3991537E+00 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1482188E-02 (-0.2237758E-01)
number of electron 1276.0000637 magnetization
augmentation part 63.0236339 magnetization
free energy = -0.242911501852E+04 energy without entropy= -0.242915067753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4152815E-03 (-0.5156397E-03)
number of electron 1276.0000637 magnetization
augmentation part 63.0240927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
0.8755
free energy = -0.242911543380E+04 energy without entropy= -0.242915132156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.4027515E-04 (-0.2345602E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0235181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
0.9982 1.0926
free energy = -0.242911539352E+04 energy without entropy= -0.242915108415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.9098992E-05 (-0.2235216E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0241022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
2.1320 0.9723 0.4704
free energy = -0.242911538442E+04 energy without entropy= -0.242915130089E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.8127317E-05 (-0.9463704E-05)
number of electron 1276.0000637 magnetization
augmentation part 63.0241022 magnetization
free energy = -0.242911537630E+04 energy without entropy= -0.242915118033E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4296 2 -89.2019 3 -87.7389 4 -88.6443 5 -88.9652
6 -89.3025 7 -89.3009 8 -88.9075 9 -88.1802 10 -88.9238
11 -88.7738 12 -87.5323 13 -88.5662 14 -88.5631 15 -87.9716
16 -88.4471 17 -89.3366 18 -88.3318 19 -89.4731 20 -89.0715
21 -87.2606 22 -88.6917 23 -87.7439 24 -88.5040 25 -88.9804
26 -88.1479 27 -88.5740 28 -88.0296 29 -88.7028 30 -88.0931
31 -88.1168 32 -88.6290 33 -88.5812 34 -87.8147 35 -87.7702
36 -88.1065 37 -88.4897 38 -88.2726 39 -88.2329 40 -88.4163
41 -88.0388 42 -88.0788 43 -88.7083 44 -89.1602 45 -89.3433
46 -88.6555 47 -87.8634 48 -88.3894 49 -87.8734 50 -88.7544
51 -88.4493 52 -89.1923 53 -89.0128 54 -87.5188 55 -89.0266
56 -88.3363 57 -88.9490 58 -88.4466 59 -88.7542 60 -88.1623
61 -89.2447 62 -89.0316 63 -88.8403 64 -89.1404 65 -89.4094
66 -88.5261 67 -88.6995 68 -88.7770 69 -88.0929 70 -75.1541
71 -75.5589 72 -75.2932 73 -75.0692 74 -75.1332 75 -74.8334
76 -75.1617 77 -75.4529 78 -74.9805 79 -75.3809 80 -75.0178
81 -74.6958 82 -74.7561 83 -75.1835 84 -75.4441 85 -74.9391
86 -75.0421 87 -74.8243 88 -75.2205 89 -75.3065 90 -75.3319
91 -75.0222 92 -75.7004 93 -75.3006 94 -74.9666 95 -75.0992
96 -75.3618 97 -74.3268 98 -75.0334 99 -75.0849 100 -75.4096
101 -75.2260 102 -74.6215 103 -74.6487 104 -75.1995 105 -75.2327
106 -75.3037 107 -74.9143 108 -75.1328 109 -74.9040 110 -75.4439
111 -75.0918 112 -74.7636 113 -74.8732 114 -74.6073 115 -75.1801
116 -74.4926 117 -75.3984 118 -75.0209 119 -74.7484 120 -74.8107
121 -74.7518 122 -75.1928 123 -74.9366 124 -75.5403 125 -74.2604
126 -75.1062 127 -75.0232 128 -74.8511 129 -75.2798 130 -74.9225
131 -74.7621 132 -75.2857 133 -75.1150 134 -75.1486 135 -74.6506
136 -74.6939 137 -74.8614 138 -74.9100 139 -75.1884 140 -75.0788
141 -75.0823 142 -75.3947 143 -75.2033 144 -74.3605 145 -74.9284
146 -75.2214 147 -75.1955 148 -75.2054 149 -75.2149 150 -74.4408
151 -75.0533 152 -75.1196 153 -74.9969 154 -75.1444 155 -74.9986
156 -75.1755 157 -74.6462 158 -75.2317 159 -75.1974 160 -75.1849
161 -75.0870 162 -75.4280 163 -75.3217 164 -75.0247 165 -75.2108
166 -74.9188 167 -74.8584 168 -74.9302 169 -74.7581 170 -74.5829
171 -75.4175 172 -52.2925 173 -52.7801 174 -52.6455 175 -52.6456
176 -52.3490 177 -52.2003 178 -52.3635 179 -52.2696 180 -52.1393
181 -52.6929 182 -52.6850 183 -52.6353 184 -52.6627 185 -52.4881
186 -52.3045 187 -52.2815 188 -52.4224 189 -52.0742 190 -52.3215
191 -52.2415 192 -51.9989 193 -52.5185 194 -52.5489 195 -52.4054
196 -52.3786 197 -52.3936 198 -54.0091 199 -52.4281 200 -52.2470
201 -55.8210 202 -52.3421 203 -52.3095 204 -52.1814 205 -52.3392
206 -53.8432 207 -52.2700 208 -52.5922 209 -52.4206 210 -52.0055
211 -52.1861 212 -51.9354 213 -52.4308 214 -51.9406 215 -52.2135
216 -52.6132 217 -35.5309 218 -34.8343 219 -34.6881 220 -35.2980
221 -35.0062 222 -34.7192 223 -35.2163 224 -35.1425 225 -35.2282
226 -35.0057 227 -35.2804 228 -35.1015 229 -39.5545 230 -38.0470
231 -39.3030 232 -38.5816 233 -38.2024 234 -38.8288 235 -38.9218
236 -37.8455 237 -38.3413 238 -39.4044 239 -38.2725 240 -39.3257
241 -34.8009 242 -35.8198 243 -34.7946 244 -35.2319 245 -34.9318
246 -35.4173 247 -35.2984 248 -39.7297 249 -34.8987 250 -35.1397
251 -34.9211 252 -34.7991 253 -34.8646 254 -34.9014 255 -34.9493
256 -35.1576 257 -38.8382 258 -35.0959 259 -35.0922 260 -35.0241
261 -34.6625 262 -36.1370 263 -36.5491 264 -36.4332 265 -36.2620
266 -36.1063 267 -36.6551 268 -36.4925 269 -36.4547 270 -36.3584
271 -36.0817 272 -35.9941 273 -36.0724 274 -36.1516 275 -36.3245
276 -36.3231 277 -36.1397 278 -37.0630 279 -36.1886 280 -36.1036
281 -36.1702 282 -35.8674 283 -35.7504 284 -35.7250 285 -36.2493
286 -36.4914 287 -36.0768 288 -36.5975 289 -36.4164 290 -36.2004
291 -36.0427 292 -36.7544 293 -36.5725 294 -36.3930 295 -36.3268
296 -36.1023 297 -35.9330 298 -36.0771 299 -36.0703 300 -36.3800
301 -36.1972 302 -36.1890 303 -36.9238 304 -36.1603 305 -36.0074
306 -36.0943 307 -35.8543 308 -35.8159 309 -35.7070 310 -35.9764
311 -36.3382 312 -36.2300 313 -36.5489 314 -36.3941 315 -36.2673
316 -36.0019 317 -36.4933 318 -36.5874 319 -36.4819 320 -36.3678
321 -36.2374 322 -35.8815 323 -36.2321 324 -36.0826 325 -36.3895
326 -36.2162 327 -36.0018 328 -36.2154 329 -36.1928 330 -36.1481
331 -36.0216 332 -35.9218 333 -35.8799 334 -36.0368 335 -36.4298
336 -35.1421 337 -34.7446 338 -34.9863 339 -35.1652 340 -36.9000
341 -36.5286 342 -35.9140 343 -36.2452 344 -36.5180 345 -36.3665
346 -36.4168 347 -35.9368 348 -36.5828 349 -36.3424 350 -36.4044
351 -36.3301 352 -35.9514 353 -39.4543 354 -36.0209 355 -36.7793
356 -36.5336 357 -36.3399 358 -36.2182 359 -36.7269 360 -36.2487
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.003 0.027 0.015
26.519 37.009 0.002 0.020 0.011 0.004 0.037 0.021
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0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
9.686 -4.708 0.070 1.205 1.114 -0.039 -0.509 -0.461
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0.070 -0.060 4.504 -0.623 0.283 -1.311 0.327 -0.197
1.205 -0.945 -0.623 4.690 -0.044 0.326 -1.412 0.022
1.114 -0.831 0.283 -0.044 4.861 -0.197 0.021 -1.477
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-0.509 0.361 0.327 -1.412 0.021 -0.142 0.443 -0.011
-0.461 0.312 -0.197 0.022 -1.477 0.092 -0.011 0.470
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.00748 -9206.06880 -8227.44953 -593.34177 -244.65809 -628.70035
Hartree 10529.49414 10747.51755 11586.12015 -381.98214 -137.70031 -556.31651
E(xc) -5347.48260 -5348.17690 -5348.35339 -0.27484 -0.90898 -0.30535
Local -17253.75477-17413.92057-19257.13404 962.85572 325.36771 1187.46514
n-local -909.65410 -911.76070 -914.43688 -4.42562 3.88496 -2.54997
augment 346.45194 347.15965 349.48189 1.20095 2.03401 1.00326
Kinetic 20562.81369 20560.69165 20576.64418 17.80515 48.95185 -6.62420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.5247916 -27.9437418 -38.5132331 1.8374450 -3.0288423 -6.0279908
in kB -7.7377940 -9.5993304 -13.2301985 0.6312055 -1.0404783 -2.0707562
external PRESSURE = -10.1891076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.126E+03 0.853E+02 0.166E+02 0.284E-12 -.448E-12 0.620E-12 -.126E+03 -.853E+02 -.167E+02 0.554E-02 -.117E-01 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16489 0.82749 15.93339 -0.009842 -0.004775 0.006364
3.83509 1.28103 7.95879 -0.004652 0.010598 -0.005271
1.09662 4.07428 1.94585 0.006857 0.006734 0.007004
4.31732 5.42267 5.02702 0.000243 0.003073 0.012738
0.85265 1.43714 8.63665 -0.024710 0.001897 -0.005009
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4.45654 4.43830 11.07579 0.001499 -0.005103 -0.001139
16.12236 8.10528 15.97536 0.002747 0.008030 -0.002913
5.23013 11.30617 0.76946 0.000293 -0.001389 0.005710
2.13592 4.42209 6.81917 -0.003558 -0.003271 -0.009827
4.79639 7.64398 14.43847 0.003552 -0.000951 0.001218
16.24767 6.78334 9.34350 0.005222 0.005352 0.000454
0.42850 6.46131 13.46100 0.000585 -0.005108 -0.002972
3.24637 10.68971 6.98004 -0.006164 0.005782 -0.000039
4.28766 12.89192 9.50063 -0.000981 -0.003637 0.008152
10.96339 1.98417 4.54415 0.000781 0.003384 0.014734
8.99754 6.32713 2.10308 -0.008959 0.001602 0.007707
5.52260 15.95139 14.43691 0.012055 0.002738 0.000724
11.02370 12.42833 5.79159 -0.001974 -0.005172 -0.012615
12.61347 10.47946 9.94485 0.009630 0.003473 0.005217
6.39246 0.52207 2.63890 0.001613 -0.009464 0.010089
6.54063 9.28818 14.80547 0.000136 0.005414 -0.000095
11.39197 14.98561 4.79503 0.004453 -0.003295 0.001914
5.62408 14.41016 16.49798 0.007071 -0.007093 0.007378
13.76527 15.97968 7.21579 -0.000778 0.004534 0.006451
11.26036 8.06611 15.28203 -0.005318 -0.001364 -0.011729
12.93113 4.13210 14.89378 -0.016834 0.019711 -0.001103
15.16421 14.99187 11.06905 0.003659 0.000554 0.001357
14.34789 10.06928 16.25889 0.003451 -0.005322 0.005314
3.22446 3.24231 2.91825 0.012181 0.005047 -0.014393
6.52316 4.69128 4.31710 -0.001420 -0.002130 0.002619
4.52351 2.65597 11.04161 -0.003432 0.008171 0.002516
1.09790 8.68009 16.30168 -0.001864 -0.000342 0.000187
5.64978 12.03844 2.32772 0.004695 -0.007523 0.001940
2.08533 4.11186 8.57191 -0.007183 -0.001276 -0.003088
3.63456 7.28911 13.11363 0.010347 0.008891 -0.005726
1.00886 6.59036 10.34969 -0.004063 0.001559 -0.002258
0.55086 8.17882 13.92863 -0.004583 -0.008430 0.003782
3.99255 12.19661 6.44679 -0.005534 -0.001487 0.001663
3.11664 14.16764 9.93853 -0.000289 0.000816 0.003910
9.76102 0.75176 4.10398 0.002401 0.004638 -0.002447
9.63249 6.85902 3.68266 -0.018652 -0.011516 -0.007472
7.22464 16.33692 14.72485 -0.006661 0.001866 -0.001607
9.37904 11.99700 6.32307 0.001751 0.002824 -0.003811
12.60431 9.44799 11.38624 0.006346 0.011248 0.008565
5.45596 9.02505 16.19098 0.011007 0.001286 0.005146
12.77253 16.04165 5.11021 -0.007458 -0.007253 -0.000063
6.49151 13.85816 15.03587 0.002255 -0.003808 0.003631
14.44287 0.54787 8.27588 -0.007039 -0.009861 0.005371
12.33673 8.70502 16.52118 0.001999 0.010312 0.004805
11.97220 5.23283 13.87093 -0.002301 -0.015012 0.012926
15.67490 15.65460 12.63444 -0.003261 0.000804 0.007296
15.38671 10.42054 0.89589 -0.006737 -0.004556 -0.000192
7.52309 3.68024 1.60572 0.008166 0.007055 -0.007619
8.14129 2.03250 13.59297 -0.008601 0.001540 0.000694
12.85660 8.10240 2.28616 -0.011508 0.007881 -0.001179
13.97473 9.75928 7.00812 -0.001345 -0.003655 0.001728
1.15766 0.76700 6.44177 -0.009045 0.002343 0.001989
15.67265 2.85683 15.26958 -0.002905 0.002397 -0.001410
3.32560 7.73591 2.27305 0.003964 0.006763 -0.010417
5.69599 8.82639 4.40691 0.002794 -0.006410 -0.000314
2.29775 9.43021 12.08416 -0.002857 -0.003122 -0.000910
0.53306 14.37999 8.46865 -0.004653 0.008824 0.007565
0.75071 10.73365 8.61385 0.000801 -0.004844 -0.000671
10.30971 2.83816 11.74062 0.004911 0.003102 -0.003907
8.14659 1.56684 10.35463 -0.009990 -0.002034 0.004959
8.04173 9.06421 4.67988 -0.002700 0.010513 0.011189
7.27273 6.92088 5.64608 0.009176 -0.009755 -0.012554
10.20173 8.25801 11.86130 0.010143 -0.001038 -0.004649
9.15801 13.10357 3.20846 -0.007355 0.002910 -0.008486
12.49260 15.59603 1.73302 -0.000717 -0.005689 0.015279
14.13896 2.90939 6.40753 0.000387 0.009286 0.001640
15.56590 7.69629 3.69734 0.017865 -0.005647 -0.004795
1.21783 4.35679 4.38432 0.011630 -0.006997 -0.000755
15.03290 5.36475 16.69478 0.002914 0.009334 -0.005675
11.79182 7.80953 5.19199 -0.006437 0.001341 -0.000059
0.66363 2.45034 6.40809 0.006488 -0.000115 0.001328
15.08037 2.32664 0.07242 0.001862 -0.001543 -0.000449
4.93443 7.79469 1.53437 -0.019629 0.004017 -0.002922
4.01239 9.12549 4.89277 0.000658 -0.009818 0.000987
2.55350 9.23682 13.83700 0.000265 0.001594 0.003337
1.51810 14.69190 7.05282 -0.000941 -0.002784 0.004325
2.17205 10.68478 9.67768 -0.005578 0.000284 0.001814
10.97479 3.17691 13.33818 -0.001699 0.000591 0.003497
6.64142 2.48709 10.15062 0.001196 -0.008399 0.003654
9.17693 10.40661 4.93497 -0.006517 0.007869 0.006289
7.96367 5.90040 6.92209 0.002141 0.004207 0.002452
10.03546 7.90559 13.58672 0.010620 0.009824 -0.004319
9.84057 14.72658 3.48549 -0.004154 -0.002483 -0.003190
12.10375 1.98540 1.49584 -0.005195 -0.006556 -0.008711
14.63861 2.70062 4.70868 0.006110 0.005035 -0.013593
0.53994 7.13161 3.42707 -0.002107 0.012429 0.003337
0.07911 3.08491 3.90745 0.015801 -0.000056 -0.003878
14.67318 6.85903 0.79797 0.014971 -0.001966 0.005139
13.39041 8.57317 5.09793 -0.007944 -0.001238 0.004189
10.09885 13.91905 1.29737 -0.001238 0.006123 -0.011099
13.74564 1.40948 1.91093 0.021418 -0.010128 0.006971
11.64068 1.24201 15.35893 -0.000275 -0.003033 -0.002404
15.24933 4.98083 5.49424 0.009243 -0.013196 -0.005521
13.30515 1.73817 5.37498 0.001879 0.003803 -0.005371
15.04435 10.36341 4.45948 -0.001202 -0.000540 -0.003040
11.96772 9.54253 5.54139 -0.005299 0.001285 0.003458
1.16307 12.58711 11.74327 0.002087 0.004786 -0.006307
1.80561 10.71896 13.21453 0.001169 -0.007848 0.002279
9.78565 6.37213 8.89579 0.000322 0.001715 0.002323
11.61982 1.81247 12.39882 -0.002616 0.001341 -0.000119
12.87338 2.47236 3.04559 -0.005734 -0.001278 0.033778
9.51684 0.14450 15.42866 0.004455 -0.001806 -0.002585
5.34401 8.77323 12.71899 0.004745 0.004951 0.001822
7.00782 9.69241 10.01026 -0.005604 -0.007027 -0.006841
8.94814 12.38452 12.18347 0.008465 -0.005595 0.000492
5.65558 10.53044 7.83672 -0.005611 -0.005176 0.000480
8.74878 9.97596 10.31037 0.001852 0.006933 0.013388
7.93991 8.51039 10.95692 -0.005063 -0.007848 0.011444
7.92568 11.77756 14.58118 0.006562 -0.001768 0.001435
11.33516 7.13136 12.64103 -0.007691 -0.001879 -0.003154
4.18848 8.57238 6.82842 0.004615 -0.008191 0.000238
3.55927 8.55689 0.70854 0.003786 -0.003666 0.002336
11.72261 3.62870 6.73718 -0.009382 -0.018879 0.013596
8.95559 7.16310 6.17255 0.001583 0.005904 -0.003029
10.43983 11.79605 9.38105 0.006453 -0.001291 0.001190
9.04391 13.86081 4.82604 -0.002322 -0.004102 0.000785
13.26352 5.31011 5.81007 -0.032433 0.005502 0.010018
7.56119 10.72988 4.27039 -0.002076 0.001862 0.006466
5.19149 10.45458 4.92024 -0.001198 -0.007396 0.014832
4.07317 13.01015 3.87419 -0.006269 0.002878 -0.000534
4.44117 1.25339 2.78357 0.000547 0.007088 0.001115
3.18127 0.56236 5.86685 -0.007646 -0.006987 -0.000639
14.32986 11.49143 8.67482 0.004875 0.003796 -0.007082
10.12773 8.37899 8.37779 0.009368 0.013114 -0.009544
4.92268 14.36080 5.72108 -0.000288 -0.003008 0.000665
6.16194 13.57314 6.67241 -0.006823 0.007565 0.005500
11.87765 6.89573 10.17209 -0.005655 -0.009186 0.001334
13.62307 12.46537 11.83048 -0.000895 -0.000618 0.002202
13.24912 11.61148 6.44993 0.003521 -0.000301 -0.001401
12.89401 13.56161 9.95672 0.003035 0.006730 0.011555
0.27715 3.08757 1.18818 0.014012 0.006221 -0.018032
2.42678 6.60100 5.06518 0.009371 -0.002297 -0.008804
1.42949 15.02832 13.28325 0.006932 0.002078 0.003489
5.13838 13.11316 11.78994 0.002601 0.001892 0.002948
13.56839 14.08150 16.39287 0.010084 0.005514 -0.006857
13.19949 0.18321 12.54356 0.004887 -0.004322 -0.008594
-----------------------------------------------------------------------------------
total drift: 0.082153 0.034422 -0.080466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1153762976 eV
energy without entropy= -2429.1511803328 energy(sigma->0) = -2429.12731098
d Force = 0.1831802E-02[ 0.137E-02, 0.229E-02] d Energy = 0.1846096E-02-0.143E-04
d Force =-0.1264107E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1264107E+01-0.485E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001846 1 .order -0.001832 -0.002292 -0.001372
(g-gl).g = 0.712E-02 g.g = 0.704E-02 gl.gl = 0.645E-02
g(Force) = 0.704E-02 g(Stress)= 0.000E+00 ortho =-0.563E-04
gamma = 1.10400
trial = 0.32831
opt step = 0.81783 (harmonic = 0.81783) maximal distance =0.00411491
next E = -2429.116385 (d E = -0.00285)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2545422E-03 (-0.4978899E-01)
number of electron 1276.0000635 magnetization
augmentation part 63.0260130 magnetization
free energy = -0.242911563897E+04 energy without entropy= -0.242915181901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9265803E-03 (-0.1151096E-02)
number of electron 1276.0000635 magnetization
augmentation part 63.0267167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
0.8817
free energy = -0.242911656555E+04 energy without entropy= -0.242915316359E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.9049385E-04 (-0.5251400E-04)
number of electron 1276.0000635 magnetization
augmentation part 63.0258347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
0.9807 1.1129
free energy = -0.242911647505E+04 energy without entropy= -0.242915283981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) : 0.2161402E-04 (-0.5071111E-04)
number of electron 1276.0000635 magnetization
augmentation part 63.0266883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.1365 0.9702 0.4697
free energy = -0.242911645344E+04 energy without entropy= -0.242915325890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.2024267E-04 (-0.2124299E-04)
number of electron 1276.0000635 magnetization
augmentation part 63.0260630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
2.2274 0.9217 0.9217 0.4665
free energy = -0.242911643320E+04 energy without entropy= -0.242915320079E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.3809109E-06 (-0.2910197E-05)
number of electron 1276.0000635 magnetization
augmentation part 63.0260630 magnetization
free energy = -0.242911643282E+04 energy without entropy= -0.242915337217E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4313 2 -89.2019 3 -87.7397 4 -88.6419 5 -88.9669
6 -89.3019 7 -89.3043 8 -88.9061 9 -88.1830 10 -88.9229
11 -88.7771 12 -87.5297 13 -88.5657 14 -88.5631 15 -87.9715
16 -88.4476 17 -89.3397 18 -88.3337 19 -89.4745 20 -89.0726
21 -87.2581 22 -88.6920 23 -87.7443 24 -88.5021 25 -88.9766
26 -88.1425 27 -88.5743 28 -88.0353 29 -88.7020 30 -88.0919
31 -88.1147 32 -88.6293 33 -88.5785 34 -87.8132 35 -87.7692
36 -88.1073 37 -88.4887 38 -88.2718 39 -88.2303 40 -88.4164
41 -88.0409 42 -88.0767 43 -88.7054 44 -89.1564 45 -89.3394
46 -88.6526 47 -87.8644 48 -88.3916 49 -87.8735 50 -88.7551
51 -88.4487 52 -89.1945 53 -89.0117 54 -87.5142 55 -89.0288
56 -88.3388 57 -88.9515 58 -88.4462 59 -88.7517 60 -88.1626
61 -89.2434 62 -89.0314 63 -88.8359 64 -89.1424 65 -89.4143
66 -88.5255 67 -88.6999 68 -88.7811 69 -88.0931 70 -75.1564
71 -75.5589 72 -75.2919 73 -75.0679 74 -75.1344 75 -74.8370
76 -75.1599 77 -75.4560 78 -74.9823 79 -75.3814 80 -75.0177
81 -74.6963 82 -74.7572 83 -75.1837 84 -75.4445 85 -74.9406
86 -75.0418 87 -74.8280 88 -75.2235 89 -75.3102 90 -75.3320
91 -75.0255 92 -75.7000 93 -75.3004 94 -74.9638 95 -75.0973
96 -75.3620 97 -74.3264 98 -75.0349 99 -75.0851 100 -75.4081
101 -75.2260 102 -74.6244 103 -74.6522 104 -75.1954 105 -75.2313
106 -75.3000 107 -74.9166 108 -75.1362 109 -74.9034 110 -75.4423
111 -75.0934 112 -74.7627 113 -74.8764 114 -74.6066 115 -75.1790
116 -74.4942 117 -75.4007 118 -75.0173 119 -74.7482 120 -74.8092
121 -74.7503 122 -75.1934 123 -74.9378 124 -75.5386 125 -74.2586
126 -75.1064 127 -75.0222 128 -74.8503 129 -75.2778 130 -74.9218
131 -74.7630 132 -75.2821 133 -75.1143 134 -75.1479 135 -74.6587
136 -74.6986 137 -74.8602 138 -74.9130 139 -75.1854 140 -75.0808
141 -75.0808 142 -75.3964 143 -75.2041 144 -74.3623 145 -74.9273
146 -75.2176 147 -75.1960 148 -75.2101 149 -75.2155 150 -74.4441
151 -75.0570 152 -75.1203 153 -74.9998 154 -75.1450 155 -74.9999
156 -75.1731 157 -74.6411 158 -75.2351 159 -75.1982 160 -75.1857
161 -75.0899 162 -75.4315 163 -75.3245 164 -75.0189 165 -75.2146
166 -74.9210 167 -74.8581 168 -74.9340 169 -74.7623 170 -74.5843
171 -75.4167 172 -52.2920 173 -52.7787 174 -52.6468 175 -52.6420
176 -52.3499 177 -52.1992 178 -52.3650 179 -52.2693 180 -52.1381
181 -52.6928 182 -52.6838 183 -52.6348 184 -52.6618 185 -52.4870
186 -52.3034 187 -52.2795 188 -52.4205 189 -52.0726 190 -52.3171
191 -52.2445 192 -51.9973 193 -52.5158 194 -52.5465 195 -52.4061
196 -52.3785 197 -52.3928 198 -54.0091 199 -52.4252 200 -52.2452
201 -55.8198 202 -52.3401 203 -52.3072 204 -52.1780 205 -52.3373
206 -53.8464 207 -52.2705 208 -52.5926 209 -52.4227 210 -52.0050
211 -52.1841 212 -51.9296 213 -52.4330 214 -51.9340 215 -52.2130
216 -52.6121 217 -35.5327 218 -34.8340 219 -34.6920 220 -35.2952
221 -35.0039 222 -34.7193 223 -35.2212 224 -35.1462 225 -35.2305
226 -35.0043 227 -35.2784 228 -35.1005 229 -39.5563 230 -38.0394
231 -39.2907 232 -38.5838 233 -38.2019 234 -38.8318 235 -38.9183
236 -37.8522 237 -38.3446 238 -39.4004 239 -38.2745 240 -39.3183
241 -34.8025 242 -35.8224 243 -34.7983 244 -35.2325 245 -34.9309
246 -35.4204 247 -35.3005 248 -39.7402 249 -34.9008 250 -35.1443
251 -34.9194 252 -34.8000 253 -34.8660 254 -34.9018 255 -34.9498
256 -35.1600 257 -38.8454 258 -35.0966 259 -35.0924 260 -35.0259
261 -34.6631 262 -36.1392 263 -36.5483 264 -36.4303 265 -36.2605
266 -36.1072 267 -36.6576 268 -36.4925 269 -36.4559 270 -36.3575
271 -36.0804 272 -35.9938 273 -36.0722 274 -36.1551 275 -36.3209
276 -36.3246 277 -36.1434 278 -37.0640 279 -36.1893 280 -36.1021
281 -36.1706 282 -35.8680 283 -35.7477 284 -35.7226 285 -36.2511
286 -36.4919 287 -36.0761 288 -36.5987 289 -36.4136 290 -36.2015
291 -36.0400 292 -36.7539 293 -36.5718 294 -36.3935 295 -36.3285
296 -36.1030 297 -35.9336 298 -36.0762 299 -36.0700 300 -36.3788
301 -36.1967 302 -36.1927 303 -36.9252 304 -36.1577 305 -36.0067
306 -36.0939 307 -35.8547 308 -35.8112 309 -35.7039 310 -35.9780
311 -36.3347 312 -36.2297 313 -36.5501 314 -36.3912 315 -36.2701
316 -36.0028 317 -36.4940 318 -36.5879 319 -36.4799 320 -36.3684
321 -36.2394 322 -35.8803 323 -36.2283 324 -36.0865 325 -36.3882
326 -36.2177 327 -36.0020 328 -36.2169 329 -36.1926 330 -36.1473
331 -36.0227 332 -35.9203 333 -35.8741 334 -36.0349 335 -36.4298
336 -35.1411 337 -34.7460 338 -34.9891 339 -35.1658 340 -36.9035
341 -36.5305 342 -35.9142 343 -36.2450 344 -36.5177 345 -36.3640
346 -36.4154 347 -35.9365 348 -36.5800 349 -36.3447 350 -36.4023
351 -36.3279 352 -35.9526 353 -39.4706 354 -36.0202 355 -36.7833
356 -36.5343 357 -36.3371 358 -36.2210 359 -36.7301 360 -36.2512
361 -36.0579 362 -36.1208 363 -36.5546 364 -36.3797 365 -36.4599
366 -35.8086 367 -36.6154 368 -36.2882 369 -36.0754 370 -36.2701
371 -36.1698 372 -36.0052 373 -36.1926 374 -36.5713 375 -36.5503
376 -36.3675 377 -36.3775 378 -35.0390 379 -36.2125 380 -37.9925
381 -34.6298 382 -36.1859 383 -35.3887 384 -36.3428 385 -34.9115
386 -36.3903 387 -35.0507 388 -35.8496 389 -36.2379 390 -38.6190
391 -39.2672 392 -36.3357 393 -38.7437 394 -39.2430 395 -36.3294
396 -36.3286 397 -34.9241 398 -36.2689 399 -35.3116 400 -36.0749
401 -34.5255 402 -36.1329 403 -34.7103 404 -36.1562 405 -34.5596
406 -36.2757 407 -36.1525 408 -35.2519 409 -35.5605 410 -38.8178
411 -35.1747 412 -38.6470 413 -35.5512 414 -39.2672 415 -34.8520
416 -38.7244 417 -35.1666 418 -38.6036 419 -34.6163 420 -39.0511
421 -35.0146 422 -39.3074 423 -34.7531 424 -38.3112
E-fermi : -0.5357 XC(G=0): -7.8359 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1055 2.00000
2 -20.5983 2.00000
3 -20.4725 2.00000
4 -20.4225 2.00000
5 -20.4027 2.00000
6 -20.3451 2.00000
7 -20.2896 2.00000
8 -20.2723 2.00000
9 -20.2618 2.00000
10 -20.2015 2.00000
11 -20.1316 2.00000
12 -20.1185 2.00000
13 -20.1147 2.00000
14 -20.0557 2.00000
15 -20.0320 2.00000
16 -19.9959 2.00000
17 -19.8830 2.00000
18 -19.8714 2.00000
19 -19.8480 2.00000
20 -19.8126 2.00000
21 -19.7904 2.00000
22 -19.7790 2.00000
23 -19.7404 2.00000
24 -19.7290 2.00000
25 -19.7032 2.00000
26 -19.6921 2.00000
27 -19.6458 2.00000
28 -19.6419 2.00000
29 -19.6149 2.00000
30 -19.6048 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.519 0.001 0.014 0.008 0.003 0.027 0.015
26.519 37.009 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.258 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
9.682 -4.705 0.068 1.206 1.112 -0.038 -0.509 -0.460
-4.705 2.453 -0.059 -0.945 -0.830 0.031 0.362 0.312
0.068 -0.059 4.503 -0.622 0.281 -1.310 0.326 -0.196
1.206 -0.945 -0.622 4.690 -0.044 0.326 -1.413 0.022
1.112 -0.830 0.281 -0.044 4.859 -0.196 0.020 -1.476
-0.038 0.031 -1.310 0.326 -0.196 0.401 -0.142 0.092
-0.509 0.362 0.326 -1.413 0.020 -0.142 0.443 -0.011
-0.460 0.312 -0.196 0.022 -1.476 0.092 -0.011 0.469
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9146.47857 -9203.26893 -8228.89208 -593.01888 -246.08469 -629.25135
Hartree 10529.81016 10748.83494 11585.89123 -382.11656 -138.16611 -556.13724
E(xc) -5347.56998 -5348.26343 -5348.43106 -0.27680 -0.90927 -0.30332
Local -17254.52147-17417.85764-19255.59378 962.78548 327.00911 1187.66191
n-local -909.66972 -911.68520 -914.66663 -4.39624 3.87509 -2.58269
augment 346.44657 347.14204 349.51355 1.19514 2.04721 1.00287
Kinetic 20563.22216 20560.93207 20577.29338 17.78481 49.08710 -6.62526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1464627 -27.5517611 -38.2709970 1.9569562 -3.1415544 -6.2350864
in kB -7.6078291 -9.4646759 -13.1469847 0.6722603 -1.0791976 -2.1418984
external PRESSURE = -10.0731632 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.126E+03 0.854E+02 0.160E+02 -.358E-11 -.931E-12 -.215E-11 -.126E+03 -.853E+02 -.160E+02 0.180E-01 -.998E-02 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16459 0.82757 15.93361 -0.001095 0.001003 0.007497
3.83467 1.28086 7.95845 0.012828 0.008387 0.014843
1.09717 4.07426 1.94429 0.023715 0.003643 0.024290
4.31770 5.42278 5.02724 0.000201 0.010872 0.011889
0.85268 1.43720 8.63699 -0.015845 0.008326 -0.009964
2.92069 1.27624 15.01298 -0.006075 -0.000266 0.001657
0.12733 3.15032 11.11161 0.006182 0.003319 0.009101
2.89894 3.39631 12.69347 0.007443 -0.006909 -0.011692
0.96194 6.20932 16.46124 -0.006518 0.002622 0.003364
4.49856 7.30985 7.52847 0.021818 -0.002697 0.000823
1.39760 10.84323 2.37536 -0.001623 0.003217 -0.006636
4.37130 9.95623 2.62556 0.001536 -0.013227 -0.028325
1.68773 6.49474 8.04778 0.003852 -0.000140 0.001018
3.53266 5.55299 14.80074 0.007069 -0.010230 0.003716
0.33256 12.00384 10.64864 0.007675 0.001311 -0.003310
4.24198 10.74914 12.89710 0.001239 -0.004509 0.004042
1.66003 12.86173 16.75642 -0.004487 0.002619 0.003532
3.93047 14.28941 4.60558 0.005110 -0.006807 0.007017
1.18316 15.71001 1.43282 0.000628 0.008476 -0.009888
3.44340 0.21206 3.03768 -0.022911 0.005042 0.005343
2.23146 12.63620 8.16375 -0.027389 -0.002020 0.005727
4.26418 12.85002 15.16422 -0.000380 0.007478 0.004325
0.67131 16.10596 10.86644 -0.003274 0.005147 0.015236
2.85886 15.24916 13.58569 -0.003057 -0.004570 0.021321
5.75248 1.06471 16.10110 -0.002450 0.005235 -0.012570
10.74081 0.17347 6.24525 0.023470 -0.001750 0.002794
8.00040 3.11565 0.31400 -0.010977 0.013606 0.004935
10.72497 4.77541 2.95350 0.010601 -0.003930 0.009084
6.47164 0.25787 9.15587 0.026528 -0.005149 -0.003975
9.42360 1.30164 13.41418 0.014923 -0.012120 0.008326
8.15120 2.71213 8.21105 -0.000893 -0.008874 0.021779
9.91773 5.03750 9.46238 -0.013353 -0.017884 -0.000332
7.82828 5.00567 14.71523 0.013690 0.006393 -0.003777
11.85748 4.83835 5.90090 0.011560 0.011054 -0.011862
7.49639 7.59303 16.31011 -0.005344 0.000849 -0.002616
9.08501 9.76097 2.57024 0.008550 -0.000055 -0.018754
7.26142 8.11992 7.73090 -0.004194 -0.010271 0.003296
9.13757 6.05392 12.27932 0.012287 0.009967 0.006739
8.95075 10.92035 13.92856 0.018843 0.002884 0.005494
10.31065 14.49543 16.72331 -0.005808 -0.011064 0.013109
10.72786 12.70125 8.24459 -0.007974 0.020481 0.013059
7.36780 14.80531 3.38286 0.005505 0.005830 -0.002660
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7.22500 16.33645 14.72511 -0.005834 0.003224 -0.001085
9.37943 11.99726 6.32328 -0.003250 0.004468 -0.002458
12.60479 9.44906 11.38661 0.010828 0.006520 0.011492
5.45700 9.02524 16.19160 -0.003032 -0.001118 0.007393
12.77200 16.04118 5.11036 0.002419 -0.002257 -0.004427
6.49160 13.85769 15.03613 0.004313 -0.002611 0.003888
14.44247 0.54791 8.27580 -0.008665 -0.005583 0.007984
12.33650 8.70459 16.52085 0.005540 0.023153 0.009620
11.97259 5.23317 13.87122 -0.004456 -0.017584 0.015826
15.67552 15.65487 12.63463 -0.004869 0.001540 -0.001618
15.38654 10.42040 0.89623 -0.003128 -0.001189 0.000294
7.52332 3.68138 1.60463 0.009879 0.003874 -0.008765
8.14120 2.03235 13.59277 -0.013615 0.003706 0.000935
12.85648 8.10207 2.28632 -0.012354 0.007837 -0.004393
13.97415 9.75914 7.00795 -0.002682 -0.002700 0.002302
1.15714 0.76675 6.44314 -0.005691 0.000460 -0.002633
15.67283 2.85696 15.26972 -0.003448 0.005246 -0.003932
3.32538 7.73609 2.27299 0.000294 0.005151 -0.010402
5.69596 8.82575 4.40626 0.001603 -0.003815 0.000082
2.29771 9.43024 12.08438 -0.001376 -0.004766 -0.000596
0.53164 14.38011 8.46838 0.000799 0.008133 0.003044
0.75017 10.73280 8.61401 0.001007 -0.004843 -0.000890
10.30973 2.83787 11.74084 0.003560 0.004949 -0.003811
8.14624 1.56643 10.35452 -0.010086 -0.001088 0.003739
8.04171 9.06488 4.68004 -0.004561 0.005523 0.013245
7.27340 6.92063 5.64585 0.010737 -0.010149 -0.008299
10.20247 8.25740 11.86028 0.008572 0.001444 -0.002880
9.15768 13.10405 3.20769 -0.007798 -0.007805 -0.011853
12.49247 15.59599 1.73434 0.018239 0.045192 -0.028737
14.13878 2.91007 6.40740 0.002296 0.007972 -0.003291
15.56626 7.69630 3.69761 0.010105 -0.000128 -0.013028
1.21859 4.35732 4.38321 0.006959 -0.010535 -0.006928
15.03303 5.36452 16.69455 0.000048 0.013089 -0.001188
11.79099 7.80988 5.19132 -0.004041 0.002012 -0.001350
0.66354 2.45023 6.40894 0.008355 0.004292 -0.002721
15.07952 2.32676 0.07207 0.003122 -0.000233 0.003418
4.93388 7.79489 1.53448 -0.014115 0.000922 -0.004337
4.01228 9.12445 4.89230 0.004410 -0.007974 -0.001316
2.55344 9.23703 13.83742 0.002637 -0.001650 0.003366
1.51826 14.69172 7.05268 0.001759 0.003110 0.004862
2.17186 10.68519 9.67773 -0.003217 -0.004117 0.002912
10.97463 3.17666 13.33847 -0.000932 0.005633 0.006727
6.64125 2.48688 10.15031 -0.000986 -0.007802 0.004816
9.17672 10.40737 4.93490 -0.009616 0.005322 0.001606
7.96436 5.90046 6.92234 0.001090 0.003647 0.003835
10.03606 7.90593 13.58652 0.011313 0.010247 -0.009710
9.84040 14.72586 3.48511 0.002149 0.007271 -0.004621
12.10547 1.98515 1.49545 -0.008257 -0.003465 -0.004106
14.63935 2.70024 4.70809 0.002858 0.004534 -0.005032
0.54079 7.13187 3.42763 -0.002110 0.016017 0.000140
0.07963 3.08535 3.90607 0.015525 0.000206 -0.001560
14.67307 6.85900 0.79808 0.020613 0.001852 0.007072
13.38989 8.57312 5.09800 -0.009507 -0.001613 0.001559
10.09859 13.91904 1.29719 -0.000013 0.005962 -0.012183
13.74581 1.40952 1.91148 0.032418 -0.012624 0.009211
11.64100 1.24160 15.35849 0.003011 -0.001531 -0.000341
15.25179 4.97996 5.49494 0.014172 -0.007952 -0.025615
13.30547 1.73858 5.37464 -0.000292 0.002124 -0.005322
15.04438 10.36353 4.45931 -0.010740 0.000475 -0.006246
11.96714 9.54262 5.54065 -0.004179 -0.000470 0.000414
1.16460 12.58802 11.74239 -0.004909 -0.000299 -0.009452
1.80575 10.71813 13.21478 -0.007582 0.003994 0.004083
9.78573 6.37175 8.89656 -0.000891 0.013627 -0.001662
11.61932 1.81261 12.39911 0.006676 -0.005285 -0.001188
12.87347 2.47277 3.04655 -0.004207 -0.004943 0.021327
9.51643 0.14390 15.42841 0.004080 -0.001449 -0.003683
5.34459 8.77371 12.71924 0.002608 -0.003147 0.004533
7.00800 9.69165 10.00995 -0.011388 -0.005405 -0.007737
8.94876 12.38431 12.18399 0.000145 0.011029 -0.004139
5.65524 10.53025 7.83683 -0.002762 0.021794 0.023950
8.74806 9.97578 10.31048 0.006788 0.006018 0.015204
7.93938 8.50936 10.95633 -0.001950 -0.007145 0.010703
7.92640 11.77747 14.58087 0.000458 0.001932 0.005944
11.33503 7.13103 12.64074 0.004155 -0.005963 -0.002305
4.18876 8.57263 6.82801 0.005531 -0.009855 0.002875
3.55928 8.55762 0.70825 0.005503 -0.006262 0.009887
11.72068 3.62805 6.73690 -0.009318 -0.036111 0.025836
8.95567 7.16345 6.17296 0.006241 0.006447 -0.004755
10.44021 11.79518 9.38085 0.007331 0.002906 -0.000410
9.04334 13.86057 4.82551 -0.001131 -0.004663 -0.001344
13.25917 5.31200 5.81069 -0.008133 0.003203 0.009296
7.56102 10.73022 4.27035 -0.002050 0.001331 0.005061
5.19104 10.45393 4.92034 -0.000960 -0.010353 0.013677
4.07270 13.01002 3.87399 -0.005810 0.005180 0.000998
4.44043 1.25339 2.78338 0.007049 0.011198 0.001539
3.18082 0.56205 5.86682 -0.014051 -0.000792 -0.014142
14.33073 11.49160 8.67415 0.002037 0.004236 -0.007089
10.12844 8.38076 8.37847 0.006431 0.011683 -0.012323
4.92325 14.36083 5.72094 -0.003926 -0.003984 -0.001694
6.16162 13.57362 6.67334 0.002833 0.002150 0.008570
11.87803 6.89608 10.17124 -0.007854 -0.012196 0.003430
13.62314 12.46508 11.83115 0.000964 -0.000796 0.000568
13.24945 11.61145 6.44952 0.001309 -0.002087 -0.002750
12.89381 13.56172 9.95654 0.003632 0.001823 0.004695
0.27833 3.08732 1.18698 0.009935 0.003784 -0.021382
2.42682 6.60076 5.06454 0.005120 0.000742 -0.002364
1.42930 15.02812 13.28364 0.009559 0.004506 0.002377
5.13920 13.11301 11.79000 -0.001746 -0.002272 0.003337
13.56906 14.08147 16.39308 0.010080 0.008521 -0.011530
13.19984 0.18285 12.54324 0.031320 0.024646 -0.004401
-----------------------------------------------------------------------------------
total drift: 0.101624 0.023247 -0.070875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1164328160 eV
energy without entropy= -2429.1533721693 energy(sigma->0) = -2429.12874593
d Force = 0.1043201E-02[ 0.410E-04, 0.205E-02] d Energy = 0.1056518E-02-0.133E-04
d Force =-0.1886314E+01[-0.189E+01,-0.189E+01] d Ewald =-0.1886313E+01-0.118E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1397348E-02 (-0.3214745E-01)
number of electron 1276.0000640 magnetization
augmentation part 63.0261082 magnetization
free energy = -0.242911783054E+04 energy without entropy= -0.242915527686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.5960114E-03 (-0.7619880E-03)
number of electron 1276.0000640 magnetization
augmentation part 63.0267366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
0.8564
free energy = -0.242911842656E+04 energy without entropy= -0.242915666357E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.6329510E-04 (-0.5605056E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0260318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
0.9294 0.8590
free energy = -0.242911836326E+04 energy without entropy= -0.242915663515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.3084115E-04 (-0.3156906E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0266856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.0732 0.9875 0.4753
free energy = -0.242911833242E+04 energy without entropy= -0.242915733012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.3022011E-04 (-0.1160059E-04)
number of electron 1276.0000640 magnetization
augmentation part 63.0263035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.1650 0.8943 0.8943 0.4604
free energy = -0.242911830220E+04 energy without entropy= -0.242915815072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1101573E-04 (-0.4118016E-05)
number of electron 1276.0000640 magnetization
augmentation part 63.0262872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.1969 0.8733 0.8733 0.5031 0.5031
free energy = -0.242911829118E+04 energy without entropy= -0.242915875077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.3525973E-05 (-0.9433814E-06)
number of electron 1276.0000640 magnetization
augmentation part 63.0262872 magnetization
free energy = -0.242911828766E+04 energy without entropy= -0.242915891562E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4333 2 -89.2010 3 -87.7411 4 -88.6417 5 -88.9681
6 -89.3042 7 -89.3040 8 -88.9080 9 -88.1830 10 -88.9215
11 -88.7748 12 -87.5279 13 -88.5669 14 -88.5604 15 -87.9704
16 -88.4466 17 -89.3405 18 -88.3327 19 -89.4724 20 -89.0733
21 -87.2574 22 -88.6911 23 -87.7446 24 -88.5006 25 -88.9770
26 -88.1443 27 -88.5737 28 -88.0387 29 -88.7023 30 -88.0906
31 -88.1163 32 -88.6319 33 -88.5760 34 -87.8233 35 -87.7654
36 -88.1019 37 -88.4869 38 -88.2695 39 -88.2268 40 -88.4155
41 -88.0379 42 -88.0740 43 -88.7051 44 -89.1565 45 -89.3395
46 -88.6503 47 -87.8680 48 -88.3968 49 -87.8848 50 -88.7545
51 -88.4509 52 -89.1952 53 -89.0114 54 -87.5049 55 -89.0310
56 -88.3367 57 -88.9502 58 -88.4461 59 -88.7470 60 -88.1608
61 -89.2406 62 -89.0315 63 -88.8380 64 -89.1432 65 -89.4132
66 -88.5238 67 -88.7006 68 -88.7805 69 -88.0916 70 -75.1582
71 -75.5586 72 -75.2934 73 -75.0686 74 -75.1335 75 -74.8381
76 -75.1613 77 -75.4567 78 -74.9815 79 -75.3832 80 -75.0195
81 -74.6968 82 -74.7543 83 -75.1831 84 -75.4454 85 -74.9397
86 -75.0408 87 -74.8269 88 -75.2238 89 -75.3095 90 -75.3309
91 -75.0241 92 -75.7023 93 -75.3002 94 -74.9623 95 -75.0986
96 -75.3615 97 -74.3244 98 -75.0344 99 -75.0864 100 -75.4084
101 -75.2267 102 -74.6334 103 -74.6593 104 -75.1953 105 -75.2297
106 -75.3005 107 -74.9181 108 -75.1394 109 -74.9066 110 -75.4442
111 -75.0935 112 -74.7601 113 -74.8723 114 -74.6026 115 -75.1798
116 -74.4945 117 -75.3996 118 -75.0169 119 -74.7472 120 -74.8081
121 -74.7505 122 -75.1927 123 -74.9351 124 -75.5362 125 -74.2587
126 -75.1064 127 -75.0201 128 -74.8498 129 -75.2794 130 -74.9203
131 -74.7612 132 -75.2817 133 -75.1139 134 -75.1526 135 -74.6788
136 -74.7105 137 -74.8648 138 -74.9124 139 -75.1898 140 -75.0816
141 -75.0784 142 -75.3956 143 -75.2049 144 -74.3645 145 -74.9280
146 -75.2147 147 -75.1966 148 -75.2079 149 -75.2159 150 -74.4503
151 -75.0565 152 -75.1165 153 -74.9991 154 -75.1442 155 -74.9987
156 -75.1710 157 -74.6320 158 -75.2332 159 -75.1985 160 -75.1855
161 -75.0927 162 -75.4288 163 -75.3240 164 -75.0190 165 -75.2128
166 -74.9222 167 -74.8571 168 -74.9334 169 -74.7612 170 -74.5862
171 -75.4179 172 -52.2936 173 -52.7791 174 -52.6500 175 -52.6419
176 -52.3532 177 -52.1977 178 -52.3653 179 -52.2664 180 -52.1357
181 -52.6948 182 -52.6814 183 -52.6339 184 -52.6605 185 -52.4842
186 -52.3016 187 -52.2818 188 -52.4197 189 -52.0718 190 -52.3174
191 -52.2463 192 -51.9976 193 -52.5170 194 -52.5456 195 -52.4000
196 -52.3744 197 -52.3915 198 -54.0094 199 -52.4221 200 -52.2441
201 -55.8195 202 -52.3373 203 -52.3053 204 -52.1802 205 -52.3363
206 -53.8594 207 -52.2744 208 -52.5997 209 -52.4296 210 -52.0074
211 -52.1822 212 -51.9172 213 -52.4321 214 -51.9251 215 -52.2138
216 -52.6108 217 -35.5339 218 -34.8361 219 -34.6950 220 -35.2960
221 -34.9997 222 -34.7144 223 -35.2196 224 -35.1452 225 -35.2279
226 -35.0055 227 -35.2800 228 -35.1018 229 -39.5558 230 -38.0375
231 -39.2976 232 -38.5807 233 -38.2041 234 -38.8273 235 -38.9185
236 -37.8471 237 -38.3425 238 -39.4056 239 -38.2715 240 -39.3257
241 -34.8039 242 -35.8244 243 -34.8005 244 -35.2308 245 -34.9296
246 -35.4209 247 -35.3009 248 -39.7368 249 -34.9009 250 -35.1442
251 -34.9201 252 -34.7989 253 -34.8607 254 -34.8998 255 -34.9464
256 -35.1602 257 -38.8440 258 -35.0965 259 -35.0936 260 -35.0284
261 -34.6628 262 -36.1396 263 -36.5474 264 -36.4296 265 -36.2615
266 -36.1057 267 -36.6587 268 -36.4891 269 -36.4563 270 -36.3548
271 -36.0795 272 -35.9931 273 -36.0726 274 -36.1551 275 -36.3218
276 -36.3222 277 -36.1418 278 -37.0617 279 -36.1862 280 -36.1031
281 -36.1685 282 -35.8725 283 -35.7366 284 -35.7204 285 -36.2519
286 -36.4910 287 -36.0780 288 -36.5974 289 -36.4138 290 -36.2006
291 -36.0398 292 -36.7550 293 -36.5697 294 -36.3936 295 -36.3259
296 -36.1019 297 -35.9316 298 -36.0772 299 -36.0702 300 -36.3793
301 -36.1938 302 -36.1911 303 -36.9249 304 -36.1557 305 -36.0082
306 -36.0930 307 -35.8577 308 -35.7996 309 -35.7009 310 -35.9782
311 -36.3343 312 -36.2307 313 -36.5496 314 -36.3906 315 -36.2696
316 -36.0016 317 -36.4959 318 -36.5849 319 -36.4801 320 -36.3670
321 -36.2383 322 -35.8796 323 -36.2284 324 -36.0872 325 -36.3885
326 -36.2148 327 -36.0003 328 -36.2142 329 -36.1942 330 -36.1458
331 -36.0257 332 -35.9077 333 -35.8713 334 -36.0353 335 -36.4293
336 -35.1426 337 -34.7424 338 -34.9908 339 -35.1662 340 -36.9086
341 -36.5332 342 -35.9152 343 -36.2425 344 -36.5162 345 -36.3649
346 -36.4144 347 -35.9375 348 -36.5801 349 -36.3404 350 -36.4015
351 -36.3247 352 -35.9512 353 -39.4618 354 -36.0225 355 -36.7915
356 -36.5391 357 -36.3352 358 -36.2229 359 -36.7341 360 -36.2543
361 -36.0601 362 -36.1185 363 -36.5534 364 -36.3808 365 -36.4594
366 -35.8079 367 -36.6156 368 -36.2840 369 -36.0745 370 -36.2666
371 -36.1684 372 -36.0155 373 -36.1949 374 -36.5788 375 -36.5567
376 -36.3657 377 -36.3776 378 -35.0414 379 -36.2171 380 -37.9970
381 -34.6423 382 -36.1886 383 -35.3874 384 -36.3417 385 -34.9112
386 -36.3892 387 -35.0497 388 -35.8498 389 -36.2438 390 -38.6216
391 -39.2645 392 -36.3357 393 -38.7425 394 -39.2500 395 -36.3281
396 -36.3284 397 -34.9208 398 -36.2648 399 -35.3089 400 -36.0761
401 -34.5367 402 -36.1318 403 -34.7083 404 -36.1551 405 -34.5771
406 -36.2717 407 -36.1498 408 -35.2511 409 -35.5597 410 -38.8172
411 -35.1730 412 -38.6483 413 -35.5514 414 -39.2681 415 -34.8471
416 -38.7234 417 -35.1645 418 -38.6065 419 -34.6170 420 -39.0532
421 -35.0131 422 -39.3075 423 -34.7539 424 -38.3050
E-fermi : -0.5492 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1035 2.00000
2 -20.5980 2.00000
3 -20.4720 2.00000
4 -20.4226 2.00000
5 -20.4026 2.00000
6 -20.3459 2.00000
7 -20.2906 2.00000
8 -20.2719 2.00000
9 -20.2615 2.00000
10 -20.2013 2.00000
11 -20.1310 2.00000
12 -20.1193 2.00000
13 -20.1143 2.00000
14 -20.0555 2.00000
15 -20.0322 2.00000
16 -19.9951 2.00000
17 -19.8832 2.00000
18 -19.8717 2.00000
19 -19.8482 2.00000
20 -19.8157 2.00000
21 -19.7901 2.00000
22 -19.7790 2.00000
23 -19.7404 2.00000
24 -19.7287 2.00000
25 -19.7043 2.00000
26 -19.6926 2.00000
27 -19.6561 2.00000
28 -19.6446 2.00000
29 -19.6146 2.00000
30 -19.6049 2.00000
31 -19.5813 2.00000
32 -19.5614 2.00000
33 -19.5533 2.00000
34 -19.5291 2.00000
35 -19.5038 2.00000
36 -19.5010 2.00000
37 -19.4563 2.00000
38 -19.4528 2.00000
39 -19.4065 2.00000
40 -19.3965 2.00000
41 -19.3597 2.00000
42 -19.3531 2.00000
43 -19.3316 2.00000
44 -19.3065 2.00000
45 -19.3015 2.00000
46 -19.2785 2.00000
47 -19.2353 2.00000
48 -19.2299 2.00000
49 -19.2182 2.00000
50 -19.2065 2.00000
51 -19.1933 2.00000
52 -19.1846 2.00000
53 -19.1579 2.00000
54 -19.1426 2.00000
55 -19.1191 2.00000
56 -19.1083 2.00000
57 -19.0882 2.00000
58 -19.0513 2.00000
59 -19.0405 2.00000
60 -19.0170 2.00000
61 -19.0025 2.00000
62 -18.9923 2.00000
63 -18.9887 2.00000
64 -18.9867 2.00000
65 -18.9800 2.00000
66 -18.9674 2.00000
67 -18.9566 2.00000
68 -18.9510 2.00000
69 -18.9287 2.00000
70 -18.9016 2.00000
71 -18.8903 2.00000
72 -18.8861 2.00000
73 -18.8448 2.00000
74 -18.8371 2.00000
75 -18.8264 2.00000
76 -18.8254 2.00000
77 -18.8094 2.00000
78 -18.8022 2.00000
79 -18.7888 2.00000
80 -18.7854 2.00000
81 -18.7799 2.00000
82 -18.7663 2.00000
83 -18.7401 2.00000
84 -18.7340 2.00000
85 -18.7260 2.00000
86 -18.7220 2.00000
87 -18.7043 2.00000
88 -18.6975 2.00000
89 -18.6904 2.00000
90 -18.6707 2.00000
91 -18.6345 2.00000
92 -18.6144 2.00000
93 -18.6085 2.00000
94 -18.6001 2.00000
95 -18.5480 2.00000
96 -18.5347 2.00000
97 -18.5258 2.00000
98 -18.5060 2.00000
99 -18.4912 2.00000
100 -18.4745 2.00000
101 -18.4253 2.00000
102 -18.3171 2.00000
103 -12.3301 2.00000
104 -12.2965 2.00000
105 -12.2178 2.00000
106 -12.1267 2.00000
107 -12.0199 2.00000
108 -11.9883 2.00000
109 -11.9714 2.00000
110 -11.9579 2.00000
111 -11.9360 2.00000
112 -11.8888 2.00000
113 -11.8642 2.00000
114 -11.8439 2.00000
115 -11.8220 2.00000
116 -11.8115 2.00000
117 -11.7526 2.00000
118 -11.7276 2.00000
119 -11.7083 2.00000
120 -11.7019 2.00000
121 -11.6807 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.006 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.258 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
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0.069 -0.059 4.502 -0.622 0.279 -1.310 0.326 -0.195
1.206 -0.946 -0.622 4.691 -0.043 0.326 -1.413 0.022
1.111 -0.829 0.279 -0.043 4.859 -0.195 0.020 -1.476
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-0.460 0.312 -0.195 0.022 -1.476 0.091 -0.011 0.469
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9146.31550 -9202.38833 -8229.17458 -593.10290 -246.36465 -628.50495
Hartree 10530.05232 10749.64371 11585.35747 -382.24669 -138.56263 -556.12018
E(xc) -5347.60695 -5348.30058 -5348.46543 -0.27645 -0.91108 -0.30672
Local -17254.88627-17419.70494-19254.80821 962.97843 327.68725 1186.98635
n-local -909.58921 -911.52972 -914.61285 -4.34280 3.88495 -2.49914
augment 346.43535 347.13028 349.52115 1.19221 2.04973 0.99280
Kinetic 20563.36502 20561.04901 20577.51177 17.69056 49.14061 -6.67496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9308651 -27.4861848 -38.0562984 1.8923751 -3.0758298 -6.1268035
in kB -7.5337663 -9.4421489 -13.0732307 0.6500752 -1.0566196 -2.1047007
external PRESSURE = -10.0163820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.126E+03 0.855E+02 0.161E+02 -.199E-12 0.469E-12 -.118E-11 -.126E+03 -.854E+02 -.161E+02 -.488E-02 -.888E-02 -.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16436 0.82764 15.93389 0.005687 -0.001551 0.007112
3.83460 1.28088 7.95845 0.010845 0.001716 0.010755
1.09794 4.07431 1.94361 0.027307 0.001090 0.007783
4.31797 5.42302 5.02758 0.000411 0.011100 0.007371
0.85245 1.43737 8.63706 -0.002344 0.010276 -0.003538
2.92070 1.27620 15.01331 -0.002830 -0.003663 -0.002119
0.12708 3.15044 11.11172 -0.001092 0.005194 0.003357
2.89850 3.39644 12.69365 0.004707 0.002078 -0.001596
0.96203 6.20948 16.46086 -0.002175 -0.000573 0.012418
4.49917 7.31003 7.52850 0.007514 0.004684 0.001310
1.39757 10.84313 2.37512 -0.002234 -0.003862 -0.002414
4.37118 9.95596 2.62534 -0.001687 -0.004948 -0.015045
1.68797 6.49484 8.04736 0.004478 0.004440 0.000534
3.53262 5.55306 14.80058 0.006084 0.001945 0.003390
0.33269 12.00393 10.64864 0.004027 0.001640 -0.002721
4.24200 10.74933 12.89729 0.000691 -0.005361 0.010309
1.65993 12.86181 16.75672 -0.000702 0.007872 0.004511
3.93056 14.28926 4.60573 0.006408 -0.006570 0.005066
1.18300 15.71050 1.43290 -0.002246 -0.000893 -0.004587
3.44318 0.21199 3.03801 -0.016160 -0.000407 -0.004910
2.23046 12.63613 8.16403 -0.015792 -0.004080 0.003374
4.26399 12.85002 15.16420 -0.004460 0.013372 0.001803
0.67144 16.10586 10.86629 -0.004358 0.001508 0.010809
2.85890 15.24936 13.58562 -0.002478 -0.009115 0.009901
5.75275 1.06502 16.10078 0.000228 -0.001377 -0.007689
10.74137 0.17365 6.24597 0.003914 -0.002346 0.000413
8.00067 3.11585 0.31365 -0.010429 0.007015 0.005720
10.72524 4.77488 2.95347 -0.007058 -0.001276 -0.009805
6.47208 0.25777 9.15528 0.013231 -0.009809 -0.004980
9.42356 1.30141 13.41428 0.001935 -0.008631 -0.001261
8.15123 2.71238 8.21130 -0.004683 -0.011112 0.011895
9.91740 5.03732 9.46282 -0.005020 -0.008886 0.004817
7.82858 5.00563 14.71517 -0.001001 0.006272 -0.004946
11.85614 4.83752 5.90114 -0.017885 0.006502 -0.021188
7.49664 7.59281 16.30997 -0.000725 0.004978 -0.002446
9.08479 9.76080 2.56989 -0.004729 0.000052 -0.006092
7.26156 8.12014 7.73077 -0.002336 -0.011766 -0.002364
9.13739 6.05395 12.27957 0.005191 0.017510 0.015136
8.95128 10.92027 13.92880 0.006629 -0.000260 0.006367
10.31080 14.49528 16.72344 -0.007903 -0.005342 0.005992
10.72819 12.70129 8.24480 -0.002606 0.001789 0.003051
7.36761 14.80532 3.38268 0.009569 0.006184 -0.007111
6.99964 12.24617 8.35114 -0.007026 0.001171 0.002854
11.34941 11.81581 15.58607 -0.009402 -0.009048 -0.000352
6.87377 14.27096 10.85316 0.004477 0.004820 0.005367
9.46196 15.08653 12.35255 -0.000626 -0.006840 0.002169
15.45075 0.83062 6.14007 -0.005647 -0.008219 0.003260
13.52876 4.95995 1.74288 0.001501 0.041266 -0.011853
15.70665 5.29824 4.11028 -0.015942 0.012056 0.025704
11.66771 0.94804 9.14743 -0.005710 0.006403 -0.010418
13.94320 1.11599 15.03296 0.008269 0.010957 -0.007188
12.82879 3.77582 9.59811 0.004235 -0.005253 0.016919
14.51719 4.95375 11.90506 -0.003411 0.009012 0.013354
13.15316 6.51251 15.65847 -0.016880 -0.026177 0.002742
0.07956 7.83344 5.73828 0.005386 0.000100 -0.021151
12.07022 9.05560 3.10751 -0.004230 0.004636 -0.005105
16.41349 10.72027 4.89504 0.017136 -0.011860 0.020352
14.68596 8.73994 7.80483 0.014414 0.009520 -0.011225
14.93586 7.62895 13.17720 -0.009137 -0.011902 0.025692
12.15013 8.11786 9.37821 0.006371 0.006015 0.008698
15.04508 10.72411 12.57817 -0.003146 -0.001784 0.000691
13.10804 11.23571 1.31044 0.002492 -0.004882 -0.012051
16.26576 13.33784 6.49339 -0.006048 0.007679 0.013872
13.41403 13.86193 2.81707 -0.003876 -0.003184 0.005694
16.00483 15.24048 3.95755 0.001760 -0.009370 0.009900
13.70417 12.35978 7.63886 0.011364 0.001034 -0.008253
15.88071 12.48026 15.01540 0.005457 0.001107 -0.006204
12.18179 15.32135 11.05303 -0.003628 0.000737 -0.008235
13.83055 14.59793 15.03016 -0.008430 -0.016267 0.011953
0.14898 16.62599 0.57446 -0.002886 0.008076 0.001373
4.55654 2.69199 7.46721 0.016933 0.014525 -0.004297
4.78014 6.10137 6.45415 0.003445 0.005913 0.000746
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15.03313 5.36457 16.69437 -0.002475 0.013679 0.004364
11.79036 7.81015 5.19084 -0.004722 -0.000602 -0.000604
0.66361 2.45022 6.40947 0.007831 0.003583 -0.004407
15.07899 2.32683 0.07188 0.006425 -0.002775 -0.001790
4.93327 7.79505 1.53449 -0.004799 -0.004146 -0.006290
4.01229 9.12360 4.89196 0.003667 -0.008676 -0.000214
2.55344 9.23714 13.83775 0.004309 -0.003608 0.002545
1.51840 14.69165 7.05267 -0.001467 -0.000901 0.008381
2.17168 10.68540 9.67781 -0.003791 -0.003604 0.001808
10.97450 3.17658 13.33878 -0.002198 0.004056 0.004593
6.64112 2.48660 10.15017 0.000229 -0.011380 0.001396
9.17642 10.40799 4.93488 -0.007996 0.005756 0.002246
7.96486 5.90057 6.92257 0.000519 0.005347 0.003005
10.03665 7.90634 13.58623 0.010065 0.010003 -0.011486
9.84032 14.72548 3.48477 0.000636 0.008511 -0.003368
12.10653 1.98492 1.49511 -0.007773 0.001920 -0.002483
14.63990 2.70005 4.70761 0.001408 0.003597 0.000304
0.54134 7.13230 3.42801 -0.001578 0.015307 -0.000953
0.08024 3.08565 3.90509 0.014922 -0.005921 -0.000390
14.67333 6.85901 0.79827 0.019094 0.000099 0.004076
13.38938 8.57307 5.09808 -0.008843 -0.002028 0.000989
10.09841 13.91912 1.29687 -0.000524 0.002330 -0.004416
13.74645 1.40934 1.91201 0.024479 0.002711 0.010089
11.64127 1.24128 15.35818 -0.002228 -0.004099 -0.002151
15.25373 4.97922 5.49501 0.009846 -0.008139 -0.021500
13.30569 1.73889 5.37431 0.000487 0.002253 -0.004816
15.04422 10.36361 4.45909 -0.009500 0.002670 -0.005531
11.96668 9.54268 5.54014 -0.004337 -0.000126 -0.000274
1.16557 12.58865 11.74162 -0.007413 -0.002649 -0.009462
1.80572 10.71762 13.21503 -0.007314 0.006479 0.003652
9.78577 6.37171 8.89707 -0.000643 0.012935 -0.000882
11.61908 1.81263 12.39928 0.005550 -0.004968 -0.000215
12.87347 2.47297 3.04755 -0.003519 -0.005854 0.006304
9.51621 0.14345 15.42818 -0.001294 -0.008323 0.000979
5.34503 8.77399 12.71949 0.002923 0.003742 0.003053
7.00793 9.69103 10.00962 -0.012019 -0.005895 -0.008013
8.94919 12.38435 12.18428 0.001237 0.007350 -0.002554
5.65496 10.53047 7.83729 -0.003099 -0.002782 -0.000956
8.74767 9.97575 10.31080 0.004570 0.000315 0.014711
7.93898 8.50853 10.95610 0.000009 -0.006153 0.007980
7.92691 11.77745 14.58075 -0.001252 0.003102 0.007537
11.33500 7.13071 12.64050 0.001412 -0.006392 -0.002013
4.18904 8.57264 6.82777 0.005971 -0.010277 0.004246
3.55938 8.55802 0.70821 0.001828 -0.006398 0.004036
11.71919 3.62701 6.73712 -0.006257 -0.035372 0.023893
8.95583 7.16380 6.17317 0.003181 0.006038 -0.003627
10.44059 11.79463 9.38071 0.007880 0.004545 -0.000626
9.04292 13.86034 4.82512 0.000009 -0.006203 0.000128
13.25604 5.31336 5.81126 0.018359 0.004570 0.006584
7.56086 10.73047 4.27040 -0.003866 0.002879 0.004780
5.19070 10.45330 4.92063 -0.000115 -0.010703 0.013565
4.07228 13.01001 3.87387 -0.005093 0.004282 0.001347
4.44003 1.25358 2.78327 0.006379 0.008553 0.002226
3.18029 0.56182 5.86656 -0.013554 0.001174 -0.014578
14.33137 11.49179 8.67358 0.001561 0.004385 -0.006906
10.12904 8.38217 8.37874 0.001478 0.011043 -0.012845
4.92358 14.36078 5.72082 -0.004369 -0.004788 -0.000936
6.16144 13.57398 6.67411 0.000440 0.003565 0.006779
11.87817 6.89612 10.17071 -0.007736 -0.006327 0.000331
13.62321 12.46487 11.83162 0.001780 0.000165 -0.001068
13.24970 11.61140 6.44920 0.000832 -0.002703 -0.003239
12.89372 13.56182 9.95649 0.002388 -0.004144 -0.006069
0.27931 3.08721 1.18580 0.011033 0.006496 -0.018297
2.42692 6.60061 5.06405 0.003199 0.002924 0.000713
1.42932 15.02805 13.28395 0.008560 0.005393 0.001362
5.13975 13.11287 11.79010 -0.003683 -0.004086 0.003399
13.56969 14.08158 16.39304 0.008040 0.006365 -0.005419
13.20059 0.18299 12.54295 0.007974 -0.000770 -0.007390
-----------------------------------------------------------------------------------
total drift: 0.096809 0.034229 -0.071949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1182876578 eV
energy without entropy= -2429.1589156158 energy(sigma->0) = -2429.13183031
d Force = 0.1893927E-02[ 0.130E-02, 0.249E-02] d Energy = 0.1854842E-02 0.391E-04
d Force =-0.7611277E+00[-0.762E+00,-0.761E+00] d Ewald =-0.7611277E+00 0.282E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001855 1 .order -0.001894 -0.002489 -0.001299
(g-gl).g = 0.705E-02 g.g = 0.728E-02 gl.gl = 0.704E-02
g(Force) = 0.728E-02 g(Stress)= 0.000E+00 ortho = 0.839E-04
gamma = 1.00107
trial = 0.33795
opt step = 0.70647 (harmonic = 0.70647) maximal distance =0.00404144
next E = -2429.119035 (d E = -0.00260)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1315645E-03 (-0.3822082E-01)
number of electron 1276.0000647 magnetization
augmentation part 63.0262781 magnetization
free energy = -0.242911842275E+04 energy without entropy= -0.242915943289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.6696909E-03 (-0.9120723E-03)
number of electron 1276.0000647 magnetization
augmentation part 63.0270075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
0.8606
free energy = -0.242911909244E+04 energy without entropy= -0.242916183301E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1178247E-03 (-0.8014249E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0260910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
0.9533 0.7124
free energy = -0.242911897461E+04 energy without entropy= -0.242916267268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.1063626E-03 (-0.4467250E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0268005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
1.8258 0.9963 0.4650
free energy = -0.242911886825E+04 energy without entropy= -0.242916467114E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2272454E-03 (-0.1384465E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0263382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
1.8370 0.9995 0.4581 0.1735
free energy = -0.242911864101E+04 energy without entropy= -0.242916816377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.2140383E-03 (-0.9970959E-05)
number of electron 1276.0000647 magnetization
augmentation part 63.0264441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
1.3346 2.0694 0.8998 0.8998 0.4416
free energy = -0.242911885504E+04 energy without entropy= -0.242916431519E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.1162857E-03 (-0.2212671E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0265883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.2218 2.2109 0.8974 0.8974 0.8875 0.4444
free energy = -0.242911897133E+04 energy without entropy= -0.242916138795E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.9447595E-04 (-0.1802280E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0267358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.6823 2.2400 1.0635 1.0635 0.4440 0.9412 0.9412
free energy = -0.242911906581E+04 energy without entropy= -0.242915853974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.5378049E-04 (-0.1231965E-04)
number of electron 1276.0000647 magnetization
augmentation part 63.0266738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.9011 2.2647 1.2216 1.2216 0.9232 0.9232 0.4446 0.6359
free energy = -0.242911911959E+04 energy without entropy= -0.242915658437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2601660E-04 (-0.7784112E-05)
number of electron 1276.0000647 magnetization
augmentation part 63.0267387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.9303 2.2638 1.2319 1.2319 0.9272 0.9272 0.4419 0.4089 0.4089
free energy = -0.242911914560E+04 energy without entropy= -0.242915572108E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.2946239E-05 (-0.1346060E-05)
number of electron 1276.0000647 magnetization
augmentation part 63.0267387 magnetization
free energy = -0.242911914855E+04 energy without entropy= -0.242915562341E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4350 2 -89.1984 3 -87.7320 4 -88.6386 5 -88.9674
6 -89.3068 7 -89.3038 8 -88.9105 9 -88.1831 10 -88.9193
11 -88.7734 12 -87.5291 13 -88.5660 14 -88.5584 15 -87.9711
16 -88.4479 17 -89.3429 18 -88.3310 19 -89.4692 20 -89.0719
21 -87.2574 22 -88.6924 23 -87.7455 24 -88.5005 25 -88.9776
26 -88.1435 27 -88.5724 28 -88.0294 29 -88.7027 30 -88.0924
31 -88.1161 32 -88.6323 33 -88.5761 34 -87.8071 35 -87.7668
36 -88.1035 37 -88.4843 38 -88.2702 39 -88.2275 40 -88.4173
41 -88.0364 42 -88.0714 43 -88.7056 44 -89.1614 45 -89.3411
46 -88.6505 47 -87.8673 48 -88.3912 49 -87.8779 50 -88.7524
51 -88.4551 52 -89.1929 53 -89.0141 54 -87.5235 55 -89.0290
56 -88.3361 57 -88.9477 58 -88.4444 59 -88.7525 60 -88.1585
61 -89.2418 62 -89.0346 63 -88.8394 64 -89.1444 65 -89.4102
66 -88.5223 67 -88.7050 68 -88.7819 69 -88.0964 70 -75.1588
71 -75.5559 72 -75.2929 73 -75.0656 74 -75.1305 75 -74.8386
76 -75.1631 77 -75.4557 78 -74.9815 79 -75.3854 80 -75.0206
81 -74.6914 82 -74.7543 83 -75.1813 84 -75.4425 85 -74.9417
86 -75.0426 87 -74.8266 88 -75.2260 89 -75.3074 90 -75.3303
91 -75.0203 92 -75.7013 93 -75.2981 94 -74.9630 95 -75.1010
96 -75.3630 97 -74.3238 98 -75.0363 99 -75.0909 100 -75.4086
101 -75.2273 102 -74.6173 103 -74.6506 104 -75.1935 105 -75.2272
106 -75.3019 107 -74.9204 108 -75.1377 109 -74.9074 110 -75.4459
111 -75.0954 112 -74.7630 113 -74.8747 114 -74.6088 115 -75.1804
116 -74.4923 117 -75.3992 118 -75.0227 119 -74.7503 120 -74.8115
121 -74.7513 122 -75.1943 123 -74.9325 124 -75.5344 125 -74.2609
126 -75.1071 127 -75.0189 128 -74.8552 129 -75.2826 130 -74.9220
131 -74.7621 132 -75.2840 133 -75.1180 134 -75.1574 135 -74.6592
136 -74.7042 137 -74.8659 138 -74.9121 139 -75.1973 140 -75.0800
141 -75.0831 142 -75.3957 143 -75.2064 144 -74.3694 145 -74.9315
146 -75.2088 147 -75.1966 148 -75.2058 149 -75.2118 150 -74.4290
151 -75.0496 152 -75.1206 153 -74.9968 154 -75.1479 155 -75.0006
156 -75.1732 157 -74.6532 158 -75.2335 159 -75.1974 160 -75.1878
161 -75.0915 162 -75.4241 163 -75.3221 164 -75.0189 165 -75.2125
166 -74.9212 167 -74.8619 168 -74.9351 169 -74.7655 170 -74.5925
171 -75.4251 172 -52.2862 173 -52.7763 174 -52.6492 175 -52.6423
176 -52.3554 177 -52.1984 178 -52.3682 179 -52.2668 180 -52.1379
181 -52.6932 182 -52.6810 183 -52.6323 184 -52.6619 185 -52.4873
186 -52.3002 187 -52.2841 188 -52.4200 189 -52.0721 190 -52.3118
191 -52.2398 192 -52.0021 193 -52.5179 194 -52.5463 195 -52.4013
196 -52.3724 197 -52.3872 198 -54.0110 199 -52.4246 200 -52.2448
201 -55.8185 202 -52.3393 203 -52.3041 204 -52.1803 205 -52.3377
206 -53.8503 207 -52.2685 208 -52.5972 209 -52.4163 210 -52.0071
211 -52.1904 212 -51.9382 213 -52.4291 214 -51.9453 215 -52.2161
216 -52.6143 217 -35.5318 218 -34.8390 219 -34.6833 220 -35.2966
221 -34.9973 222 -34.7179 223 -35.2184 224 -35.1449 225 -35.2261
226 -35.0100 227 -35.2863 228 -35.1026 229 -39.5527 230 -38.0371
231 -39.3043 232 -38.5837 233 -38.2045 234 -38.8223 235 -38.9189
236 -37.8420 237 -38.3451 238 -39.4133 239 -38.2532 240 -39.3290
241 -34.8059 242 -35.8271 243 -34.8044 244 -35.2292 245 -34.9297
246 -35.4236 247 -35.3003 248 -39.7294 249 -34.9019 250 -35.1427
251 -34.9184 252 -34.8013 253 -34.8654 254 -34.9003 255 -34.9470
256 -35.1628 257 -38.8440 258 -35.0959 259 -35.0942 260 -35.0346
261 -34.6716 262 -36.1344 263 -36.5439 264 -36.4300 265 -36.2639
266 -36.1080 267 -36.6557 268 -36.4870 269 -36.4563 270 -36.3562
271 -36.0788 272 -35.9929 273 -36.0685 274 -36.1487 275 -36.3246
276 -36.3205 277 -36.1417 278 -37.0589 279 -36.1872 280 -36.1033
281 -36.1689 282 -35.8756 283 -35.7446 284 -35.7347 285 -36.2538
286 -36.4942 287 -36.0736 288 -36.5941 289 -36.4148 290 -36.2037
291 -36.0433 292 -36.7526 293 -36.5696 294 -36.3928 295 -36.3270
296 -36.1010 297 -35.9307 298 -36.0717 299 -36.0663 300 -36.3816
301 -36.1915 302 -36.1908 303 -36.9238 304 -36.1574 305 -36.0089
306 -36.0938 307 -35.8588 308 -35.8073 309 -35.7163 310 -35.9796
311 -36.3389 312 -36.2256 313 -36.5460 314 -36.3904 315 -36.2710
316 -36.0031 317 -36.4954 318 -36.5834 319 -36.4801 320 -36.3698
321 -36.2376 322 -35.8799 323 -36.2251 324 -36.0819 325 -36.3907
326 -36.2128 327 -36.0009 328 -36.2151 329 -36.1938 330 -36.1466
331 -36.0265 332 -35.9150 333 -35.8857 334 -36.0376 335 -36.4320
336 -35.1425 337 -34.7419 338 -34.9944 339 -35.1657 340 -36.9109
341 -36.5361 342 -35.9170 343 -36.2416 344 -36.5170 345 -36.3658
346 -36.4141 347 -35.9412 348 -36.5803 349 -36.3389 350 -36.3984
351 -36.3251 352 -35.9513 353 -39.4516 354 -36.0156 355 -36.7940
356 -36.5321 357 -36.3387 358 -36.2199 359 -36.7338 360 -36.2537
361 -36.0641 362 -36.1177 363 -36.5546 364 -36.3816 365 -36.4600
366 -35.8123 367 -36.6157 368 -36.2834 369 -36.0702 370 -36.2685
371 -36.1671 372 -36.0059 373 -36.1878 374 -36.5797 375 -36.5509
376 -36.3702 377 -36.3749 378 -35.0466 379 -36.2058 380 -38.0043
381 -34.6241 382 -36.1835 383 -35.3849 384 -36.3391 385 -34.9130
386 -36.3906 387 -35.0457 388 -35.8529 389 -36.2346 390 -38.6265
391 -39.2640 392 -36.3370 393 -38.7445 394 -39.2588 395 -36.3284
396 -36.3300 397 -34.9213 398 -36.2658 399 -35.3057 400 -36.0795
401 -34.5163 402 -36.1265 403 -34.7082 404 -36.1546 405 -34.5563
406 -36.2715 407 -36.1490 408 -35.2502 409 -35.5564 410 -38.8141
411 -35.1717 412 -38.6481 413 -35.5510 414 -39.2695 415 -34.8418
416 -38.7256 417 -35.1624 418 -38.6110 419 -34.6103 420 -39.0522
421 -35.0130 422 -39.3098 423 -34.7627 424 -38.3009
E-fermi : -0.5363 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1016 2.00000
2 -20.5963 2.00000
3 -20.4709 2.00000
4 -20.4237 2.00000
5 -20.4027 2.00000
6 -20.3464 2.00000
7 -20.2909 2.00000
8 -20.2709 2.00000
9 -20.2640 2.00000
10 -20.2000 2.00000
11 -20.1319 2.00000
12 -20.1197 2.00000
13 -20.1148 2.00000
14 -20.0560 2.00000
15 -20.0340 2.00000
16 -19.9933 2.00000
17 -19.8834 2.00000
18 -19.8719 2.00000
19 -19.8495 2.00000
20 -19.8215 2.00000
21 -19.7902 2.00000
22 -19.7803 2.00000
23 -19.7419 2.00000
24 -19.7292 2.00000
25 -19.7051 2.00000
26 -19.6939 2.00000
27 -19.6474 2.00000
28 -19.6441 2.00000
29 -19.6148 2.00000
30 -19.6056 2.00000
31 -19.5823 2.00000
32 -19.5613 2.00000
33 -19.5519 2.00000
34 -19.5299 2.00000
35 -19.5028 2.00000
36 -19.5019 2.00000
37 -19.4580 2.00000
38 -19.4528 2.00000
39 -19.4054 2.00000
40 -19.3976 2.00000
41 -19.3604 2.00000
42 -19.3541 2.00000
43 -19.3325 2.00000
44 -19.3065 2.00000
45 -19.3015 2.00000
46 -19.2800 2.00000
47 -19.2368 2.00000
48 -19.2314 2.00000
49 -19.2175 2.00000
50 -19.2075 2.00000
51 -19.1946 2.00000
52 -19.1856 2.00000
53 -19.1589 2.00000
54 -19.1406 2.00000
55 -19.1203 2.00000
56 -19.1017 2.00000
57 -19.0866 2.00000
58 -19.0533 2.00000
59 -19.0408 2.00000
60 -19.0165 2.00000
61 -19.0036 2.00000
62 -18.9914 2.00000
63 -18.9880 2.00000
64 -18.9872 2.00000
65 -18.9791 2.00000
66 -18.9675 2.00000
67 -18.9563 2.00000
68 -18.9509 2.00000
69 -18.9299 2.00000
70 -18.9022 2.00000
71 -18.8922 2.00000
72 -18.8861 2.00000
73 -18.8464 2.00000
74 -18.8332 2.00000
75 -18.8272 2.00000
76 -18.8223 2.00000
77 -18.8093 2.00000
78 -18.8036 2.00000
79 -18.7902 2.00000
80 -18.7871 2.00000
81 -18.7799 2.00000
82 -18.7620 2.00000
83 -18.7432 2.00000
84 -18.7366 2.00000
85 -18.7283 2.00000
86 -18.7219 2.00000
87 -18.7053 2.00000
88 -18.6991 2.00000
89 -18.6932 2.00000
90 -18.6721 2.00000
91 -18.6360 2.00000
92 -18.6148 2.00000
93 -18.6110 2.00000
94 -18.5922 2.00000
95 -18.5495 2.00000
96 -18.5368 2.00000
97 -18.5237 2.00000
98 -18.5061 2.00000
99 -18.5050 2.00000
100 -18.4756 2.00000
101 -18.4294 2.00000
102 -18.3061 2.00000
103 -12.3305 2.00000
104 -12.2969 2.00000
105 -12.2165 2.00000
106 -12.1250 2.00000
107 -12.0197 2.00000
108 -11.9933 2.00000
109 -11.9706 2.00000
110 -11.9586 2.00000
111 -11.9366 2.00000
112 -11.8906 2.00000
113 -11.8654 2.00000
114 -11.8424 2.00000
115 -11.8215 2.00000
116 -11.8143 2.00000
117 -11.7542 2.00000
118 -11.7275 2.00000
119 -11.7082 2.00000
120 -11.7039 2.00000
121 -11.6804 2.00000
122 -11.6613 2.00000
123 -11.6540 2.00000
124 -11.6146 2.00000
125 -11.5632 2.00000
126 -11.5312 2.00000
127 -11.5041 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.006 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.258 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.682 -4.705 0.068 1.206 1.109 -0.038 -0.509 -0.459
-4.705 2.452 -0.059 -0.946 -0.828 0.031 0.362 0.311
0.068 -0.059 4.502 -0.622 0.277 -1.309 0.326 -0.195
1.206 -0.946 -0.622 4.692 -0.043 0.326 -1.413 0.022
1.109 -0.828 0.277 -0.043 4.859 -0.195 0.020 -1.476
-0.038 0.031 -1.309 0.326 -0.195 0.401 -0.142 0.091
-0.509 0.362 0.326 -1.413 0.020 -0.142 0.443 -0.011
-0.459 0.311 -0.195 0.022 -1.476 0.091 -0.011 0.469
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9146.13839 -9201.42802 -8229.48085 -593.19535 -246.67149 -627.69140
Hartree 10529.95547 10750.41299 11585.18773 -382.48801 -139.01394 -556.25426
E(xc) -5347.64771 -5348.34055 -5348.50482 -0.27555 -0.91340 -0.31072
Local -17254.99754-17421.52990-19254.35486 963.24927 328.51206 1186.43086
n-local -909.52958 -911.39276 -914.53061 -4.30903 3.91283 -2.39810
augment 346.43248 347.12086 349.52484 1.19225 2.05128 0.98433
Kinetic 20563.65146 20561.09802 20577.69926 17.64228 49.12745 -6.78338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6594205 -27.4449814 -37.8449408 1.8158712 -2.9952165 -6.0226660
in kB -7.4405187 -9.4279945 -13.0006244 0.6237943 -1.0289271 -2.0689270
external PRESSURE = -9.9563792 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.618E+02 -.334E+02 0.504E+02 -.640E+02 0.329E+02 -.550E+02 0.220E+01 0.540E+00 0.459E+01 -.157E-02 0.225E-02 0.203E-02
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-----------------------------------------------------------------------------------------------
0.127E+03 0.855E+02 0.162E+02 0.137E-11 0.767E-12 0.481E-12 -.127E+03 -.854E+02 -.163E+02 -.671E-02 -.549E-02 -.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16411 0.82772 15.93420 0.013395 -0.002921 0.008708
3.83451 1.28089 7.95846 0.007657 -0.004484 0.004638
1.09877 4.07436 1.94287 0.031740 -0.012036 0.005836
4.31826 5.42329 5.02795 -0.000797 0.009984 0.001325
0.85219 1.43756 8.63715 0.012174 0.013814 0.000229
2.92070 1.27616 15.01368 0.001098 -0.002600 -0.002456
0.12681 3.15058 11.11184 -0.007027 0.005436 -0.005749
2.89802 3.39659 12.69385 0.001267 0.011557 0.008940
0.96212 6.20965 16.46045 0.005942 -0.006972 0.029159
4.49982 7.31022 7.52855 -0.008634 0.010823 0.001007
1.39754 10.84301 2.37487 -0.005812 -0.012391 0.003343
4.37106 9.95566 2.62510 -0.008719 0.003023 -0.001615
1.68823 6.49495 8.04691 0.003865 0.008267 -0.002815
3.53258 5.55313 14.80042 0.004481 0.014270 0.004193
0.33282 12.00402 10.64864 0.000802 0.002650 -0.003519
4.24202 10.74952 12.89749 -0.000648 -0.005867 0.015266
1.65984 12.86191 16.75706 0.003631 0.015425 0.007924
3.93065 14.28909 4.60590 0.007375 -0.004977 0.002646
1.18283 15.71103 1.43298 -0.003528 -0.012114 0.004877
3.44295 0.21191 3.03838 -0.009722 -0.004710 -0.016450
2.22936 12.63606 8.16434 -0.005369 -0.006787 0.000690
4.26379 12.85002 15.16418 -0.009691 0.020488 -0.000908
0.67158 16.10574 10.86613 -0.005212 -0.001331 0.004128
2.85894 15.24958 13.58555 -0.002131 -0.012928 -0.002180
5.75303 1.06535 16.10043 0.002607 -0.007498 -0.001102
10.74198 0.17385 6.24675 -0.019096 0.000352 -0.007134
8.00097 3.11607 0.31327 -0.008915 -0.001501 0.010705
10.72554 4.77431 2.95345 -0.017705 -0.005801 -0.020427
6.47256 0.25765 9.15464 -0.000652 -0.015398 -0.008773
9.42352 1.30115 13.41440 -0.012897 -0.006562 -0.010529
8.15126 2.71266 8.21157 -0.006022 -0.012853 -0.001262
9.91703 5.03712 9.46331 0.008026 0.000915 0.002929
7.82892 5.00558 14.71511 -0.017691 0.002596 -0.004446
11.85468 4.83661 5.90141 -0.022289 -0.001725 -0.022129
7.49691 7.59257 16.30983 -0.001777 0.007044 -0.003226
9.08454 9.76062 2.56951 -0.012814 -0.000506 0.008321
7.26172 8.12039 7.73062 0.000265 -0.016141 -0.009951
9.13720 6.05398 12.27983 -0.000384 0.025499 0.020301
8.95186 10.92018 13.92906 -0.007909 -0.005160 0.005982
10.31097 14.49513 16.72359 -0.011113 0.002984 -0.000481
10.72856 12.70133 8.24503 0.004272 -0.017273 -0.007531
7.36740 14.80533 3.38249 0.012973 0.005201 -0.007761
6.99990 12.24654 8.35130 -0.009584 -0.017553 -0.003079
11.34939 11.81565 15.58651 -0.017493 -0.003538 0.000252
6.87371 14.27116 10.85286 0.004075 0.005091 0.009944
9.46182 15.08652 12.35236 0.002921 -0.003354 -0.008416
15.45079 0.83057 6.14043 -0.015913 0.004434 -0.010472
13.52947 4.96033 1.74422 -0.010622 0.023705 -0.028459
15.70781 5.29882 4.11036 -0.016150 -0.022275 0.031654
11.66771 0.94817 9.14752 -0.002117 0.009730 -0.000828
13.94357 1.11609 15.03262 0.003420 0.003525 0.004166
12.82817 3.77583 9.59840 0.022435 -0.004376 0.006233
14.51691 4.95359 11.90532 0.002595 0.008971 0.003126
13.15364 6.51178 15.65861 -0.011984 -0.006150 0.011011
0.07935 7.83313 5.73773 0.008177 0.028541 -0.004642
12.07001 9.05551 3.10689 -0.017769 -0.001742 0.009539
16.41333 10.72061 4.89499 0.018593 -0.016611 0.012724
14.68600 8.74029 7.80463 0.009794 -0.000248 -0.011316
14.93558 7.62876 13.17736 0.004468 -0.005586 0.003050
12.15055 8.11852 9.37785 0.005188 -0.013125 0.017560
15.04564 10.72411 12.57847 -0.010956 -0.005772 -0.011518
13.10786 11.23593 1.31041 0.003412 -0.014246 0.013418
16.26628 13.33770 6.49326 -0.019696 0.008487 -0.003493
13.41331 13.86227 2.81727 0.019105 -0.027745 0.025888
16.00473 15.24076 3.95792 0.007438 -0.011009 -0.007411
13.70447 12.35986 7.63833 0.007259 -0.002771 -0.007504
15.88068 12.48014 15.01567 0.005076 -0.004030 -0.021407
12.18214 15.32136 11.05337 -0.008832 -0.012195 -0.040081
13.83052 14.59786 15.03039 0.001218 -0.008919 0.007648
0.14886 16.62652 0.57503 -0.009819 0.011899 -0.006772
4.55647 2.69172 7.46711 0.017171 0.022654 -0.007104
4.78048 6.10193 6.45427 0.006684 -0.001959 -0.004113
3.06095 6.27217 4.38553 -0.001020 -0.000631 -0.014966
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0.66369 2.45022 6.41006 0.006850 0.003173 -0.006661
15.07840 2.32691 0.07168 0.008091 -0.004072 -0.004981
4.93261 7.79522 1.53450 0.005069 -0.009616 -0.008301
4.01229 9.12268 4.89159 0.002492 -0.009309 0.000287
2.55344 9.23726 13.83812 0.006211 -0.005649 0.001627
1.51856 14.69157 7.05266 -0.005046 -0.005142 0.012133
2.17149 10.68564 9.67790 -0.004569 -0.002919 0.000490
10.97436 3.17649 13.33911 -0.004262 0.002226 0.002761
6.64098 2.48630 10.15003 0.001485 -0.015272 -0.002367
9.17610 10.40866 4.93485 -0.005137 0.006246 0.001620
7.96540 5.90068 6.92282 0.000351 0.007330 0.001913
10.03730 7.90678 13.58591 0.008152 0.009909 -0.014000
9.84023 14.72507 3.48440 -0.000987 0.009993 -0.001961
12.10767 1.98467 1.49473 -0.005990 0.006580 0.003719
14.64051 2.69985 4.70708 -0.000279 0.003110 0.006185
0.54194 7.13278 3.42844 -0.001293 0.016348 -0.002280
0.08091 3.08598 3.90401 0.012498 -0.012314 0.001846
14.67361 6.85902 0.79847 0.017405 -0.000746 -0.001042
13.38881 8.57301 5.09816 -0.008063 -0.002654 -0.000303
10.09822 13.91922 1.29653 -0.001030 -0.001882 0.003909
13.74716 1.40915 1.91258 0.017665 0.018284 0.015051
11.64156 1.24095 15.35784 -0.008211 -0.006972 -0.003775
15.25583 4.97842 5.49508 0.013571 -0.003913 -0.027105
13.30593 1.73923 5.37396 0.000815 0.002794 -0.004376
15.04405 10.36371 4.45884 -0.008150 0.005378 -0.004830
11.96617 9.54274 5.53959 -0.004633 0.000757 -0.001376
1.16663 12.58934 11.74078 -0.010274 -0.005340 -0.009328
1.80570 10.71706 13.21529 -0.006900 0.009177 0.003179
9.78582 6.37166 8.89762 -0.000804 0.012118 0.001174
11.61882 1.81264 12.39948 0.004317 -0.004804 0.000704
12.87347 2.47319 3.04865 -0.001430 -0.008580 -0.007987
9.51597 0.14297 15.42793 -0.007094 -0.015617 0.006262
5.34551 8.77429 12.71976 0.003221 0.011431 0.001193
7.00786 9.69036 10.00925 -0.012839 -0.006331 -0.008246
8.94965 12.38439 12.18460 0.002469 0.003302 -0.000974
5.65465 10.53072 7.83780 -0.003518 -0.029629 -0.028084
8.74725 9.97571 10.31115 0.002247 -0.005804 0.014162
7.93855 8.50762 10.95584 0.002061 -0.005054 0.005126
7.92746 11.77742 14.58063 -0.002905 0.004281 0.009415
11.33498 7.13036 12.64024 -0.001775 -0.006718 -0.002531
4.18935 8.57266 6.82751 0.006522 -0.010284 0.005695
3.55949 8.55845 0.70817 -0.002145 -0.006411 -0.002131
11.71757 3.62588 6.73737 -0.005538 -0.030449 0.017684
8.95601 7.16418 6.17339 0.001159 0.004447 -0.002196
10.44100 11.79403 9.38055 0.008381 0.006118 -0.000632
9.04247 13.86008 4.82469 0.001194 -0.007747 0.001562
13.25262 5.31484 5.81189 0.031141 0.003755 0.003945
7.56070 10.73075 4.27046 -0.005554 0.004577 0.003016
5.19034 10.45263 4.92095 0.000597 -0.010977 0.012929
4.07182 13.01000 3.87374 -0.004189 0.003215 0.001743
4.43960 1.25378 2.78316 0.005759 0.005472 0.002852
3.17970 0.56158 5.86628 -0.013328 0.003622 -0.015546
14.33206 11.49199 8.67295 0.000918 0.004638 -0.006462
10.12969 8.38371 8.37904 -0.003087 0.009951 -0.013815
4.92395 14.36072 5.72068 -0.004678 -0.005865 -0.000048
6.16125 13.57438 6.67496 -0.002253 0.005352 0.004703
11.87832 6.89616 10.17014 -0.007552 0.000354 -0.002338
13.62328 12.46463 11.83213 0.002550 0.001238 -0.003295
13.24998 11.61134 6.44884 0.000196 -0.003404 -0.003742
12.89363 13.56193 9.95644 0.001017 -0.010544 -0.018177
0.28038 3.08708 1.18452 0.013034 0.009545 -0.016876
2.42704 6.60045 5.06353 0.000188 0.004924 0.003980
1.42935 15.02798 13.28428 0.007556 0.006239 0.000261
5.14034 13.11272 11.79021 -0.005736 -0.005754 0.003386
13.57037 14.08170 16.39300 0.004999 0.003370 0.002320
13.20141 0.18316 12.54264 -0.016963 -0.027870 -0.010615
-----------------------------------------------------------------------------------
total drift: 0.096414 0.030496 -0.063398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1191485497 eV
energy without entropy= -2429.1556234072 energy(sigma->0) = -2429.13130684
d Force = 0.7498471E-03[ 0.837E-04, 0.142E-02] d Energy = 0.8608919E-03-0.111E-03
d Force =-0.8311201E+00[-0.832E+00,-0.831E+00] d Ewald =-0.8311198E+00-0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1176310E-02 (-0.4473924E-01)
number of electron 1276.0000641 magnetization
augmentation part 63.0260216 magnetization
free energy = -0.242912032191E+04 energy without entropy= -0.242915694750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.8129648E-03 (-0.1057124E-02)
number of electron 1276.0000641 magnetization
augmentation part 63.0266595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
0.8725
free energy = -0.242912113488E+04 energy without entropy= -0.242915900894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.9482449E-04 (-0.7608829E-04)
number of electron 1276.0000641 magnetization
augmentation part 63.0257944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123 0.9123
free energy = -0.242912104005E+04 energy without entropy= -0.242915924390E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.4661483E-04 (-0.4699936E-04)
number of electron 1276.0000641 magnetization
augmentation part 63.0265379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.0374 0.9899 0.4685
free energy = -0.242912099344E+04 energy without entropy= -0.242916027091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.6097739E-04 (-0.1855172E-04)
number of electron 1276.0000641 magnetization
augmentation part 63.0259949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.1936 0.9062 0.9062 0.4467
free energy = -0.242912093246E+04 energy without entropy= -0.242916152959E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.2457204E-04 (-0.7257320E-05)
number of electron 1276.0000641 magnetization
augmentation part 63.0259171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
2.1926 0.9060 0.9060 0.4051 0.4051
free energy = -0.242912090789E+04 energy without entropy= -0.242916244269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.2086395E-05 (-0.1658609E-05)
number of electron 1276.0000641 magnetization
augmentation part 63.0259171 magnetization
free energy = -0.242912090998E+04 energy without entropy= -0.242916241800E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4331 2 -89.2011 3 -87.7367 4 -88.6394 5 -88.9673
6 -89.3059 7 -89.3008 8 -88.9081 9 -88.1800 10 -88.9213
11 -88.7727 12 -87.5281 13 -88.5685 14 -88.5599 15 -87.9702
16 -88.4461 17 -89.3391 18 -88.3308 19 -89.4721 20 -89.0733
21 -87.2568 22 -88.6910 23 -87.7429 24 -88.5026 25 -88.9802
26 -88.1445 27 -88.5722 28 -88.0389 29 -88.7030 30 -88.0896
31 -88.1152 32 -88.6278 33 -88.5753 34 -87.8251 35 -87.7642
36 -88.1009 37 -88.4848 38 -88.2675 39 -88.2276 40 -88.4147
41 -88.0366 42 -88.0714 43 -88.7057 44 -89.1593 45 -89.3408
46 -88.6505 47 -87.8694 48 -88.4001 49 -87.8890 50 -88.7519
51 -88.4522 52 -89.1911 53 -89.0146 54 -87.5093 55 -89.0261
56 -88.3337 57 -88.9485 58 -88.4440 59 -88.7506 60 -88.1571
61 -89.2418 62 -89.0335 63 -88.8406 64 -89.1456 65 -89.4120
66 -88.5228 67 -88.6993 68 -88.7816 69 -88.0893 70 -75.1606
71 -75.5575 72 -75.2967 73 -75.0674 74 -75.1318 75 -74.8360
76 -75.1614 77 -75.4561 78 -74.9793 79 -75.3835 80 -75.0204
81 -74.6938 82 -74.7522 83 -75.1836 84 -75.4430 85 -74.9395
86 -75.0413 87 -74.8258 88 -75.2235 89 -75.3066 90 -75.3319
91 -75.0187 92 -75.7037 93 -75.3010 94 -74.9647 95 -75.1022
96 -75.3621 97 -74.3243 98 -75.0342 99 -75.0866 100 -75.4096
101 -75.2291 102 -74.6363 103 -74.6654 104 -75.1939 105 -75.2285
106 -75.3035 107 -74.9158 108 -75.1359 109 -74.9045 110 -75.4461
111 -75.0937 112 -74.7616 113 -74.8707 114 -74.6031 115 -75.1825
116 -74.4922 117 -75.3959 118 -75.0228 119 -74.7487 120 -74.8091
121 -74.7530 122 -75.1939 123 -74.9340 124 -75.5337 125 -74.2599
126 -75.1065 127 -75.0188 128 -74.8487 129 -75.2812 130 -74.9209
131 -74.7627 132 -75.2849 133 -75.1153 134 -75.1544 135 -74.6854
136 -74.7167 137 -74.8697 138 -74.9126 139 -75.1929 140 -75.0805
141 -75.0824 142 -75.3955 143 -75.2063 144 -74.3665 145 -74.9282
146 -75.2115 147 -75.1977 148 -75.2047 149 -75.2119 150 -74.4409
151 -75.0513 152 -75.1181 153 -74.9949 154 -75.1446 155 -75.0005
156 -75.1719 157 -74.6363 158 -75.2327 159 -75.1991 160 -75.1861
161 -75.0939 162 -75.4268 163 -75.3232 164 -75.0212 165 -75.2129
166 -74.9174 167 -74.8556 168 -74.9351 169 -74.7568 170 -74.5851
171 -75.4219 172 -52.2915 173 -52.7778 174 -52.6516 175 -52.6409
176 -52.3546 177 -52.1979 178 -52.3662 179 -52.2642 180 -52.1354
181 -52.6964 182 -52.6812 183 -52.6324 184 -52.6605 185 -52.4850
186 -52.3008 187 -52.2843 188 -52.4192 189 -52.0714 190 -52.3147
191 -52.2464 192 -51.9987 193 -52.5176 194 -52.5469 195 -52.3964
196 -52.3706 197 -52.3874 198 -54.0098 199 -52.4216 200 -52.2441
201 -55.8192 202 -52.3377 203 -52.3039 204 -52.1818 205 -52.3370
206 -53.8661 207 -52.2736 208 -52.6027 209 -52.4274 210 -52.0091
211 -52.1872 212 -51.9172 213 -52.4288 214 -51.9297 215 -52.2139
216 -52.6114 217 -35.5310 218 -34.8389 219 -34.6936 220 -35.3026
221 -34.9975 222 -34.7129 223 -35.2167 224 -35.1420 225 -35.2235
226 -35.0096 227 -35.2868 228 -35.1042 229 -39.5556 230 -38.0394
231 -39.2960 232 -38.5834 233 -38.2017 234 -38.8314 235 -38.9165
236 -37.8439 237 -38.3404 238 -39.4093 239 -38.2683 240 -39.3236
241 -34.8040 242 -35.8261 243 -34.8018 244 -35.2318 245 -34.9294
246 -35.4215 247 -35.3002 248 -39.7357 249 -34.8998 250 -35.1412
251 -34.9191 252 -34.8008 253 -34.8607 254 -34.9001 255 -34.9470
256 -35.1581 257 -38.8403 258 -35.0961 259 -35.0959 260 -35.0286
261 -34.6643 262 -36.1362 263 -36.5449 264 -36.4294 265 -36.2656
266 -36.1063 267 -36.6563 268 -36.4866 269 -36.4557 270 -36.3557
271 -36.0801 272 -35.9918 273 -36.0686 274 -36.1520 275 -36.3265
276 -36.3183 277 -36.1387 278 -37.0588 279 -36.1850 280 -36.1050
281 -36.1674 282 -35.8764 283 -35.7311 284 -35.7285 285 -36.2503
286 -36.4921 287 -36.0775 288 -36.5934 289 -36.4143 290 -36.2021
291 -36.0436 292 -36.7558 293 -36.5687 294 -36.3932 295 -36.3246
296 -36.1002 297 -35.9279 298 -36.0739 299 -36.0699 300 -36.3830
301 -36.1909 302 -36.1879 303 -36.9213 304 -36.1578 305 -36.0079
306 -36.0927 307 -35.8614 308 -35.7961 309 -35.7115 310 -35.9774
311 -36.3388 312 -36.2287 313 -36.5452 314 -36.3908 315 -36.2692
316 -36.0018 317 -36.4964 318 -36.5824 319 -36.4821 320 -36.3676
321 -36.2359 322 -35.8781 323 -36.2263 324 -36.0838 325 -36.3925
326 -36.2116 327 -35.9987 328 -36.2129 329 -36.1939 330 -36.1461
331 -36.0280 332 -35.9009 333 -35.8831 334 -36.0368 335 -36.4312
336 -35.1468 337 -34.7380 338 -34.9930 339 -35.1659 340 -36.9124
341 -36.5352 342 -35.9190 343 -36.2400 344 -36.5164 345 -36.3685
346 -36.4144 347 -35.9382 348 -36.5821 349 -36.3357 350 -36.3991
351 -36.3240 352 -35.9494 353 -39.4635 354 -36.0187 355 -36.7972
356 -36.5386 357 -36.3402 358 -36.2230 359 -36.7360 360 -36.2556
361 -36.0645 362 -36.1169 363 -36.5530 364 -36.3824 365 -36.4603
366 -35.8086 367 -36.6169 368 -36.2812 369 -36.0701 370 -36.2677
371 -36.1653 372 -36.0180 373 -36.1926 374 -36.5864 375 -36.5548
376 -36.3696 377 -36.3745 378 -35.0474 379 -36.2138 380 -38.0016
381 -34.6493 382 -36.1855 383 -35.3804 384 -36.3395 385 -34.9138
386 -36.3877 387 -35.0384 388 -35.8491 389 -36.2444 390 -38.6218
391 -39.2648 392 -36.3339 393 -38.7428 394 -39.2499 395 -36.3261
396 -36.3266 397 -34.9209 398 -36.2627 399 -35.3090 400 -36.0826
401 -34.5288 402 -36.1272 403 -34.7093 404 -36.1549 405 -34.5772
406 -36.2682 407 -36.1471 408 -35.2511 409 -35.5540 410 -38.8059
411 -35.1721 412 -38.6434 413 -35.5530 414 -39.2703 415 -34.8395
416 -38.7243 417 -35.1626 418 -38.6048 419 -34.6103 420 -39.0518
421 -35.0146 422 -39.3066 423 -34.7589 424 -38.3053
E-fermi : -0.5545 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1012 2.00000
2 -20.5978 2.00000
3 -20.4708 2.00000
4 -20.4236 2.00000
5 -20.4024 2.00000
6 -20.3464 2.00000
7 -20.2909 2.00000
8 -20.2716 2.00000
9 -20.2627 2.00000
10 -20.2010 2.00000
11 -20.1312 2.00000
12 -20.1196 2.00000
13 -20.1140 2.00000
14 -20.0558 2.00000
15 -20.0327 2.00000
16 -19.9922 2.00000
17 -19.8836 2.00000
18 -19.8716 2.00000
19 -19.8491 2.00000
20 -19.8177 2.00000
21 -19.7901 2.00000
22 -19.7797 2.00000
23 -19.7411 2.00000
24 -19.7288 2.00000
25 -19.7036 2.00000
26 -19.6930 2.00000
27 -19.6590 2.00000
28 -19.6453 2.00000
29 -19.6149 2.00000
30 -19.6049 2.00000
31 -19.5814 2.00000
32 -19.5614 2.00000
33 -19.5525 2.00000
34 -19.5286 2.00000
35 -19.5020 2.00000
36 -19.5004 2.00000
37 -19.4571 2.00000
38 -19.4528 2.00000
39 -19.4049 2.00000
40 -19.3965 2.00000
41 -19.3595 2.00000
42 -19.3535 2.00000
43 -19.3316 2.00000
44 -19.3059 2.00000
45 -19.3008 2.00000
46 -19.2791 2.00000
47 -19.2354 2.00000
48 -19.2302 2.00000
49 -19.2178 2.00000
50 -19.2071 2.00000
51 -19.1949 2.00000
52 -19.1849 2.00000
53 -19.1576 2.00000
54 -19.1420 2.00000
55 -19.1182 2.00000
56 -19.1074 2.00000
57 -19.0881 2.00000
58 -19.0520 2.00000
59 -19.0395 2.00000
60 -19.0188 2.00000
61 -19.0023 2.00000
62 -18.9919 2.00000
63 -18.9884 2.00000
64 -18.9859 2.00000
65 -18.9801 2.00000
66 -18.9674 2.00000
67 -18.9566 2.00000
68 -18.9512 2.00000
69 -18.9287 2.00000
70 -18.9016 2.00000
71 -18.8910 2.00000
72 -18.8865 2.00000
73 -18.8457 2.00000
74 -18.8361 2.00000
75 -18.8272 2.00000
76 -18.8251 2.00000
77 -18.8101 2.00000
78 -18.8040 2.00000
79 -18.7897 2.00000
80 -18.7863 2.00000
81 -18.7781 2.00000
82 -18.7646 2.00000
83 -18.7426 2.00000
84 -18.7366 2.00000
85 -18.7265 2.00000
86 -18.7220 2.00000
87 -18.7039 2.00000
88 -18.6988 2.00000
89 -18.6908 2.00000
90 -18.6731 2.00000
91 -18.6355 2.00000
92 -18.6142 2.00000
93 -18.6084 2.00000
94 -18.6015 2.00000
95 -18.5488 2.00000
96 -18.5343 2.00000
97 -18.5241 2.00000
98 -18.5071 2.00000
99 -18.4955 2.00000
100 -18.4751 2.00000
101 -18.4242 2.00000
102 -18.3202 2.00000
103 -12.3321 2.00000
104 -12.2984 2.00000
105 -12.2200 2.00000
106 -12.1288 2.00000
107 -12.0192 2.00000
108 -11.9916 2.00000
109 -11.9709 2.00000
110 -11.9585 2.00000
111 -11.9361 2.00000
112 -11.8896 2.00000
113 -11.8664 2.00000
114 -11.8415 2.00000
115 -11.8226 2.00000
116 -11.8140 2.00000
117 -11.7549 2.00000
118 -11.7286 2.00000
119 -11.7074 2.00000
120 -11.7036 2.00000
121 -11.6807 2.00000
122 -11.6610 2.00000
123 -11.6563 2.00000
124 -11.6139 2.00000
125 -11.5644 2.00000
126 -11.5303 2.00000
127 -11.5037 2.00000
128 -11.4939 2.00000
129 -11.4635 2.00000
130 -11.4377 2.00000
131 -11.4235 2.00000
132 -11.4094 2.00000
133 -11.3783 2.00000
134 -11.3208 2.00000
135 -11.3080 2.00000
136 -11.2552 2.00000
137 -11.1929 2.00000
138 -11.1857 2.00000
139 -11.1671 2.00000
140 -11.1405 2.00000
141 -11.1188 2.00000
142 -11.0387 2.00000
143 -11.0081 2.00000
144 -10.9586 2.00000
145 -10.9388 2.00000
146 -10.8215 2.00000
147 -10.7448 2.00000
148 -10.1821 2.00000
149 -10.0145 2.00000
150 -9.8805 2.00000
151 -9.7404 2.00000
152 -9.6878 2.00000
153 -9.5891 2.00000
154 -9.5492 2.00000
155 -9.5437 2.00000
156 -9.4720 2.00000
157 -9.4361 2.00000
158 -9.3555 2.00000
159 -9.2260 2.00000
160 -9.1722 2.00000
161 -9.1575 2.00000
162 -9.0594 2.00000
163 -9.0446 2.00000
164 -9.0061 2.00000
165 -8.9609 2.00000
166 -8.9081 2.00000
167 -8.8289 2.00000
168 -8.7736 2.00000
169 -8.7327 2.00000
170 -8.7087 2.00000
171 -8.6573 2.00000
172 -8.6191 2.00000
173 -8.5390 2.00000
174 -8.5208 2.00000
175 -8.4824 2.00000
176 -8.4403 2.00000
177 -8.4154 2.00000
178 -8.3750 2.00000
179 -8.3223 2.00000
180 -8.2546 2.00000
181 -8.2252 2.00000
182 -8.2097 2.00000
183 -8.1486 2.00000
184 -8.1281 2.00000
185 -8.0862 2.00000
186 -8.0393 2.00000
187 -8.0177 2.00000
188 -7.9589 2.00000
189 -7.9182 2.00000
190 -7.9038 2.00000
191 -7.8733 2.00000
192 -7.8616 2.00000
193 -7.7961 2.00000
194 -7.7638 2.00000
195 -7.7531 2.00000
196 -7.7336 2.00000
197 -7.7284 2.00000
198 -7.6960 2.00000
199 -7.6830 2.00000
200 -7.6250 2.00000
201 -7.6101 2.00000
202 -7.5769 2.00000
203 -7.5621 2.00000
204 -7.4928 2.00000
205 -7.4678 2.00000
206 -7.4111 2.00000
207 -7.3755 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.006 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
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0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
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0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.692 -4.711 0.068 1.211 1.112 -0.038 -0.511 -0.461
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.06885 -9199.81496 -8229.92150 -592.43147 -248.33750 -627.85884
Hartree 10529.64529 10751.87598 11584.40094 -382.45325 -139.92443 -556.14369
E(xc) -5347.65636 -5348.34830 -5348.51691 -0.27846 -0.91280 -0.31233
Local -17253.78338-17424.69677-19253.16161 962.61590 330.92596 1186.44860
n-local -909.46941 -911.33101 -914.44647 -4.23335 3.87283 -2.38773
augment 346.41881 347.10674 349.52463 1.18312 2.06094 0.98122
Kinetic 20563.62848 20561.07462 20577.82955 17.53551 49.23987 -6.71686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6710506 -27.5193294 -37.6770023 1.9380017 -3.0751250 -5.9896449
in kB -7.4445139 -9.4535348 -12.9429336 0.6657490 -1.0563775 -2.0575835
external PRESSURE = -9.9469941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.127E+03 0.850E+02 0.163E+02 0.227E-12 0.277E-12 0.111E-11 -.127E+03 -.849E+02 -.163E+02 0.877E-02 -.770E-02 -.433E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16415 0.82774 15.93466 0.005946 0.000611 -0.002575
3.83459 1.28082 7.95856 -0.005403 0.001321 -0.005035
1.10019 4.07417 1.94228 0.014068 0.001100 -0.020296
4.31852 5.42375 5.02833 -0.000931 0.000288 -0.008749
0.85220 1.43802 8.63723 0.001893 -0.000687 0.009811
2.92072 1.27607 15.01397 -0.005026 0.004110 -0.005748
0.12641 3.15082 11.11184 -0.003903 0.002599 -0.001858
2.89760 3.39695 12.69421 -0.003713 0.003402 0.003763
0.96233 6.20967 16.46064 0.006949 -0.002257 0.006445
4.50027 7.31062 7.52860 -0.010804 0.006220 0.006428
1.39740 10.84266 2.37469 -0.010830 0.001531 -0.000201
4.37077 9.95544 2.62484 -0.008487 0.007321 0.012217
1.68855 6.49522 8.04643 -0.003019 0.010364 -0.008723
3.53262 5.55348 14.80034 -0.003435 0.003372 -0.000652
0.33296 12.00417 10.64857 -0.003430 0.001437 -0.003835
4.24202 10.74960 12.89799 -0.000614 -0.006580 0.007097
1.65981 12.86230 16.75753 -0.002213 0.006983 -0.003285
3.93089 14.28883 4.60611 0.003851 0.000311 -0.005300
1.18259 15.71130 1.43316 -0.002135 -0.009360 -0.000949
3.44254 0.21175 3.03840 0.001798 0.002764 -0.003698
2.22822 12.63586 8.16464 0.000099 -0.003964 -0.000143
4.26340 12.85043 15.16415 -0.004848 -0.001178 0.010625
0.67161 16.10561 10.86606 -0.002521 -0.004933 -0.001839
2.85894 15.24953 13.58543 0.004853 -0.015850 -0.000211
5.75335 1.06551 16.10008 -0.003433 -0.002487 0.004763
10.74218 0.17404 6.24735 -0.019105 0.000294 -0.005358
8.00108 3.11625 0.31313 0.004539 -0.002670 0.002043
10.72547 4.77366 2.95301 -0.017829 -0.009270 -0.023120
6.47300 0.25724 9.15386 -0.013402 -0.001239 -0.006142
9.42322 1.30077 13.41430 -0.011491 0.006417 -0.007158
8.15116 2.71267 8.21180 0.000402 -0.001430 -0.002563
9.91684 5.03695 9.46383 0.004753 0.012253 -0.004971
7.82888 5.00559 14.71496 -0.008092 0.000660 -0.007459
11.85286 4.83572 5.90122 -0.056291 0.016853 0.000227
7.49712 7.59248 16.30963 0.007921 0.007566 0.000781
9.08406 9.76043 2.56931 -0.009390 -0.000571 0.009834
7.26188 8.12030 7.73028 0.011636 -0.002205 0.000091
9.13702 6.05452 12.28049 0.002194 0.007630 -0.000183
8.95225 10.91999 13.92943 -0.009608 -0.001685 -0.001344
10.31090 14.49504 16.72371 0.001428 0.005924 -0.005849
10.72898 12.70102 8.24509 0.006082 -0.011107 -0.015784
7.36746 14.80544 3.38215 0.004244 0.001046 -0.008234
6.99995 12.24654 8.35140 0.003469 -0.012079 -0.005175
11.34903 11.81542 15.58693 0.009571 0.003784 0.001944
6.87374 14.27144 10.85277 -0.000374 0.005377 0.002485
9.46174 15.08643 12.35202 0.001172 0.004446 -0.005668
15.45051 0.83061 6.14057 -0.012642 0.009278 -0.010891
13.52993 4.96116 1.74493 0.000996 0.029575 -0.025013
15.70859 5.29893 4.11107 0.008907 -0.020252 -0.012457
11.66767 0.94849 9.14759 0.006794 0.002133 0.014731
13.94398 1.11626 15.03238 -0.003841 -0.012447 0.004645
12.82802 3.77575 9.59879 0.006069 0.001410 -0.001549
14.51669 4.95361 11.90563 -0.001165 -0.001156 -0.004423
13.15384 6.51096 15.65896 -0.035939 0.021578 0.013525
0.07931 7.83340 5.73712 0.006328 0.023764 0.008136
12.06946 9.05539 3.10649 -0.011900 -0.006457 0.015566
16.41355 10.72061 4.89519 0.005107 -0.010639 0.001915
14.68622 8.74061 7.80422 0.005282 -0.009038 -0.013458
14.93541 7.62846 13.17758 -0.004177 -0.008331 0.022825
12.15105 8.11887 9.37785 0.004209 -0.017036 0.011074
15.04594 10.72398 12.57853 -0.006164 -0.001848 -0.000347
13.10776 11.23585 1.31065 -0.000073 -0.008882 0.014699
16.26638 13.33773 6.49307 -0.016423 0.004735 -0.016879
13.41301 13.86204 2.81797 -0.000860 -0.010473 0.006499
16.00478 15.24081 3.95812 0.000414 -0.003462 -0.012277
13.70489 12.35988 7.63769 0.004227 -0.003246 -0.006816
15.88075 12.47994 15.01550 0.001971 0.003099 -0.006356
12.18228 15.32112 11.05289 -0.000855 0.012366 0.004511
13.83052 14.59762 15.03076 0.001834 0.000375 -0.000181
0.14855 16.62725 0.57543 -0.005013 0.000232 0.006442
4.55674 2.69193 7.46688 0.013647 0.008900 0.003548
4.78093 6.10241 6.45431 0.008083 -0.001862 -0.001751
3.06136 6.27211 4.38514 -0.008770 0.005348 -0.007474
2.47804 1.68589 8.76506 -0.000541 -0.006880 -0.006857
0.52023 16.66837 9.30098 -0.000362 0.000199 0.003580
2.91427 2.00235 13.55828 -0.007488 0.014332 0.009009
0.11434 2.60821 9.56316 -0.007474 -0.000613 0.000868
2.65953 4.62329 13.75329 -0.005146 -0.010500 -0.003344
1.62654 3.41736 11.65289 0.003596 -0.005401 0.009872
1.58687 1.69255 15.85603 0.001009 -0.004408 0.000856
0.93714 5.55579 1.20593 -0.001030 -0.008668 0.003335
2.96441 10.85085 2.74813 0.003149 -0.005397 -0.000984
3.23254 6.92885 8.47633 -0.002663 -0.000601 0.000695
1.36443 7.16435 6.53356 -0.003454 0.002517 0.005542
4.59402 11.47392 14.33108 -0.007857 0.004335 0.001230
5.45024 9.70943 12.46803 0.007370 0.001382 -0.005883
2.48808 6.25703 15.84196 0.003369 0.001643 -0.003334
1.08832 11.79500 1.08376 0.005546 -0.007486 -0.004160
4.21323 15.55708 3.57863 -0.003982 0.010059 -0.005446
1.55448 14.35476 0.63566 -0.004558 0.007210 0.000047
3.57213 0.25110 6.71890 -0.010919 -0.000276 -0.001964
2.46451 0.81471 4.25433 -0.006839 0.008161 0.013966
2.55501 16.56480 1.70909 0.007863 0.005761 -0.010419
3.51099 13.85467 14.11662 0.000812 -0.004657 0.004261
2.95566 16.34292 14.81571 0.004108 0.007033 -0.003368
5.58468 13.98627 11.83167 0.003393 -0.004605 0.004121
3.67578 15.78839 12.28394 -0.011591 -0.000633 0.013758
3.20470 12.50910 16.38621 -0.007922 0.012537 -0.005921
0.77487 12.77121 15.38718 0.002184 0.006501 0.006813
5.75498 0.13816 0.72262 -0.001354 0.004764 -0.000882
6.75749 2.31817 16.36392 -0.003603 -0.004356 0.000864
11.31210 4.35984 4.42503 0.000879 -0.000350 0.020976
11.96703 5.37879 2.05138 0.001626 -0.006544 0.004033
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12.87344 2.47323 3.04953 -0.002050 -0.006782 -0.013341
9.51561 0.14221 15.42782 -0.003342 -0.011280 0.002474
5.34603 8.77481 12.72004 0.002889 0.005533 0.002480
7.00754 9.68960 10.00874 -0.006482 -0.008812 -0.007062
8.95014 12.38450 12.18488 0.003500 -0.000993 0.000728
5.65429 10.53036 7.83771 -0.000002 -0.001541 -0.002973
8.74690 9.97557 10.31176 -0.000198 -0.008982 0.013760
7.93818 8.50667 10.95571 0.003173 -0.000291 -0.000776
7.92792 11.77748 14.58069 -0.003581 0.004329 0.009959
11.33492 7.12989 12.63994 -0.005870 -0.007252 -0.002141
4.18978 8.57247 6.82738 0.004766 -0.004010 0.003374
3.55955 8.55873 0.70808 -0.008010 -0.004998 -0.012473
11.71593 3.62421 6.73796 -0.002071 -0.015996 0.007607
8.95620 7.16462 6.17356 -0.000215 0.004419 -0.001233
10.44156 11.79359 9.38039 0.007958 0.006119 0.000747
9.04207 13.85969 4.82432 0.001959 -0.008700 0.002044
13.25001 5.31631 5.81256 0.042294 0.001506 0.001797
7.56043 10.73110 4.27057 -0.004784 0.004213 0.002060
5.19002 10.45177 4.92151 0.000850 -0.011757 0.011662
4.07131 13.01005 3.87366 -0.002790 0.000103 0.000663
4.43931 1.25408 2.78310 0.000737 -0.000070 0.004677
3.17888 0.56142 5.86571 -0.004540 -0.001711 0.003496
14.33273 11.49228 8.67223 0.002227 0.003945 -0.005615
10.13024 8.38536 8.37905 -0.001480 0.008365 -0.014231
4.92420 14.36055 5.72055 -0.002869 -0.006203 0.002348
6.16102 13.57486 6.67586 -0.005616 0.007181 0.002578
11.87831 6.89621 10.16955 -0.006781 0.001629 -0.001959
13.62340 12.46444 11.83254 0.002878 -0.001907 -0.000785
13.25024 11.61122 6.44843 -0.000165 -0.003388 -0.004453
12.89356 13.56183 9.95603 0.006632 -0.003022 0.002122
0.28164 3.08715 1.18297 0.016256 0.013826 -0.011215
2.42716 6.60039 5.06311 0.004020 0.003568 -0.001465
1.42952 15.02804 13.28461 0.003509 0.004870 -0.000526
5.14079 13.11246 11.79038 -0.002041 0.002004 0.003339
13.57111 14.08189 16.39300 0.002638 0.000024 0.011038
13.20184 0.18276 12.54213 0.004820 -0.004125 -0.007703
-----------------------------------------------------------------------------------
total drift: 0.090399 0.019101 -0.066485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1209099761 eV
energy without entropy= -2429.1624179980 energy(sigma->0) = -2429.13474598
d Force = 0.1871453E-02[ 0.111E-02, 0.263E-02] d Energy = 0.1761426E-02 0.110E-03
d Force =-0.2419841E+00[-0.243E+00,-0.241E+00] d Ewald =-0.2419843E+00 0.173E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001761 1 .order -0.001871 -0.002633 -0.001110
(g-gl).g = 0.614E-02 g.g = 0.620E-02 gl.gl = 0.728E-02
g(Force) = 0.620E-02 g(Stress)= 0.000E+00 ortho = 0.227E-03
gamma = 0.84359
trial = 0.41166
opt step = 0.71191 (harmonic = 0.71191) maximal distance =0.00390163
next E = -2429.121425 (d E = -0.00228)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3454238E-04 (-0.2379924E-01)
number of electron 1276.0000637 magnetization
augmentation part 63.0253939 magnetization
free energy = -0.242912094243E+04 energy without entropy= -0.242916247376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3907524E-03 (-0.5654841E-03)
number of electron 1276.0000637 magnetization
augmentation part 63.0259612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
0.8890
free energy = -0.242912133318E+04 energy without entropy= -0.242916474532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1164814E-03 (-0.4983133E-04)
number of electron 1276.0000638 magnetization
augmentation part 63.0251683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
0.9541 0.6719
free energy = -0.242912121670E+04 energy without entropy= -0.242916612039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.1149544E-03 (-0.3044554E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0256247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
1.4888 0.9970 0.4637
free energy = -0.242912110175E+04 energy without entropy= -0.242916828603E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1634024E-03 (-0.7724964E-05)
number of electron 1276.0000638 magnetization
augmentation part 63.0254187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
1.6733 0.9912 0.4434 0.6803
free energy = -0.242912093835E+04 energy without entropy= -0.242917077883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.2857874E-03 (-0.1211336E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0256503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
1.8551 1.9894 0.9103 0.9103 0.4420
free energy = -0.242912122413E+04 energy without entropy= -0.242916516135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1187464E-03 (-0.4147940E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0255778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
2.4588 2.1371 0.4434 0.8451 0.8451 0.8187
free energy = -0.242912134288E+04 energy without entropy= -0.242916209922E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.7570242E-04 (-0.1934014E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0256608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.8674 2.2316 0.8978 0.8978 0.4432 0.8972 0.8972
free energy = -0.242912141858E+04 energy without entropy= -0.242916004843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4353547E-04 (-0.3423572E-05)
number of electron 1276.0000637 magnetization
augmentation part 63.0256766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
3.1876 2.2469 1.1914 1.1914 0.4435 0.8902 0.8902 0.8000
free energy = -0.242912146212E+04 energy without entropy= -0.242915848938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3952105E-04 (-0.4279623E-05)
number of electron 1276.0000637 magnetization
augmentation part 63.0257366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
3.3864 2.2816 1.4585 1.4585 0.4434 0.8993 0.8993 0.8794 0.8794
free energy = -0.242912150164E+04 energy without entropy= -0.242915685136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.4605291E-04 (-0.8467106E-05)
number of electron 1276.0000637 magnetization
augmentation part 63.0257497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
3.4619 2.2830 1.5822 1.5822 0.8445 0.8445 0.9141 0.9141 0.4436 0.4931
free energy = -0.242912154769E+04 energy without entropy= -0.242915517426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2823351E-04 (-0.1522964E-04)
number of electron 1276.0000637 magnetization
augmentation part 63.0256959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
3.4575 2.2841 1.5642 1.5642 0.8451 0.8451 0.9142 0.9142 0.4436 0.4790
0.0126
free energy = -0.242912157593E+04 energy without entropy= -0.242915480902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.4205504E-08 (-0.4818753E-06)
number of electron 1276.0000637 magnetization
augmentation part 63.0256959 magnetization
free energy = -0.242912157593E+04 energy without entropy= -0.242915482746E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4303 2 -89.2004 3 -87.7230 4 -88.6359 5 -88.9639
6 -89.3052 7 -89.2981 8 -88.9068 9 -88.1776 10 -88.9220
11 -88.7745 12 -87.5340 13 -88.5673 14 -88.5623 15 -87.9727
16 -88.4491 17 -89.3393 18 -88.3307 19 -89.4729 20 -89.0715
21 -87.2581 22 -88.6940 23 -87.7418 24 -88.5062 25 -88.9826
26 -88.1406 27 -88.5712 28 -88.0246 29 -88.7027 30 -88.0916
31 -88.1107 32 -88.6200 33 -88.5791 34 -87.7951 35 -87.7719
36 -88.1132 37 -88.4850 38 -88.2696 39 -88.2346 40 -88.4163
41 -88.0407 42 -88.0723 43 -88.7081 44 -89.1648 45 -89.3433
46 -88.6545 47 -87.8635 48 -88.3873 49 -87.8670 50 -88.7487
51 -88.4515 52 -89.1847 53 -89.0191 54 -87.5411 55 -89.0169
56 -88.3356 57 -88.9480 58 -88.4417 59 -88.7650 60 -88.1557
61 -89.2484 62 -89.0375 63 -88.8411 64 -89.1465 65 -89.4104
66 -88.5246 67 -88.7006 68 -88.7841 69 -88.0932 70 -75.1601
71 -75.5545 72 -75.2964 73 -75.0633 74 -75.1294 75 -74.8327
76 -75.1602 77 -75.4537 78 -74.9795 79 -75.3818 80 -75.0186
81 -74.6861 82 -74.7569 83 -75.1837 84 -75.4375 85 -74.9430
86 -75.0451 87 -74.8267 88 -75.2251 89 -75.3047 90 -75.3344
91 -75.0141 92 -75.7003 93 -75.3008 94 -74.9698 95 -75.1041
96 -75.3647 97 -74.3271 98 -75.0368 99 -75.0881 100 -75.4108
101 -75.2304 102 -74.6090 103 -74.6489 104 -75.1915 105 -75.2277
106 -75.3061 107 -74.9128 108 -75.1255 109 -74.8974 110 -75.4457
111 -75.0952 112 -74.7699 113 -74.8804 114 -74.6168 115 -75.1841
116 -74.4874 117 -75.3954 118 -75.0328 119 -74.7540 120 -74.8142
121 -74.7549 122 -75.1970 123 -74.9359 124 -75.5348 125 -74.2628
126 -75.1079 127 -75.0212 128 -74.8527 129 -75.2828 130 -74.9250
131 -74.7672 132 -75.2897 133 -75.1199 134 -75.1508 135 -74.6415
136 -74.6951 137 -74.8662 138 -74.9132 139 -75.1930 140 -75.0764
141 -75.0928 142 -75.3967 143 -75.2068 144 -74.3666 145 -74.9292
146 -75.2097 147 -75.1983 148 -75.2048 149 -75.2050 150 -74.4047
151 -75.0424 152 -75.1289 153 -74.9914 154 -75.1495 155 -75.0053
156 -75.1775 157 -74.6700 158 -75.2367 159 -75.1990 160 -75.1886
161 -75.0888 162 -75.4262 163 -75.3215 164 -75.0231 165 -75.2163
166 -74.9110 167 -74.8597 168 -74.9388 169 -74.7584 170 -74.5855
171 -75.4288 172 -52.2810 173 -52.7746 174 -52.6462 175 -52.6402
176 -52.3512 177 -52.2018 178 -52.3688 179 -52.2697 180 -52.1427
181 -52.6927 182 -52.6849 183 -52.6313 184 -52.6642 185 -52.4929
186 -52.3023 187 -52.2850 188 -52.4211 189 -52.0730 190 -52.3072
191 -52.2378 192 -52.0019 193 -52.5160 194 -52.5495 195 -52.4077
196 -52.3741 197 -52.3837 198 -54.0116 199 -52.4281 200 -52.2471
201 -55.8193 202 -52.3454 203 -52.3056 204 -52.1793 205 -52.3409
206 -53.8411 207 -52.2610 208 -52.5904 209 -52.4025 210 -52.0056
211 -52.1995 212 -51.9552 213 -52.4262 214 -51.9607 215 -52.2144
216 -52.6166 217 -35.5254 218 -34.8393 219 -34.6778 220 -35.3061
221 -35.0012 222 -34.7239 223 -35.2174 224 -35.1418 225 -35.2242
226 -35.0139 227 -35.2932 228 -35.1050 229 -39.5538 230 -38.0435
231 -39.2877 232 -38.5949 233 -38.1957 234 -38.8384 235 -38.9158
236 -37.8471 237 -38.3437 238 -39.4078 239 -38.2558 240 -39.3120
241 -34.8026 242 -35.8252 243 -34.8018 244 -35.2350 245 -34.9317
246 -35.4238 247 -35.2997 248 -39.7356 249 -34.8994 250 -35.1380
251 -34.9147 252 -34.8073 253 -34.8771 254 -34.9036 255 -34.9540
256 -35.1572 257 -38.8397 258 -35.0960 259 -35.0953 260 -35.0290
261 -34.6723 262 -36.1289 263 -36.5420 264 -36.4296 265 -36.2686
266 -36.1133 267 -36.6504 268 -36.4895 269 -36.4550 270 -36.3620
271 -36.0821 272 -35.9921 273 -36.0608 274 -36.1457 275 -36.3301
276 -36.3199 277 -36.1399 278 -37.0585 279 -36.1913 280 -36.1042
281 -36.1712 282 -35.8735 283 -35.7516 284 -35.7470 285 -36.2487
286 -36.4967 287 -36.0706 288 -36.5905 289 -36.4141 290 -36.2068
291 -36.0511 292 -36.7527 293 -36.5719 294 -36.3923 295 -36.3291
296 -36.1006 297 -35.9280 298 -36.0642 299 -36.0674 300 -36.3863
301 -36.1935 302 -36.1889 303 -36.9188 304 -36.1651 305 -36.0049
306 -36.0953 307 -35.8596 308 -35.8185 309 -35.7338 310 -35.9774
311 -36.3461 312 -36.2212 313 -36.5405 314 -36.3909 315 -36.2711
316 -36.0068 317 -36.4929 318 -36.5849 319 -36.4834 320 -36.3728
321 -36.2360 322 -35.8787 323 -36.2205 324 -36.0772 325 -36.3964
326 -36.2146 327 -36.0016 328 -36.2182 329 -36.1897 330 -36.1500
331 -36.0251 332 -35.9224 333 -35.9053 334 -36.0383 335 -36.4354
336 -35.1477 337 -34.7398 338 -34.9954 339 -35.1652 340 -36.9081
341 -36.5330 342 -35.9223 343 -36.2436 344 -36.5199 345 -36.3708
346 -36.4162 347 -35.9386 348 -36.5827 349 -36.3412 350 -36.3968
351 -36.3290 352 -35.9513 353 -39.4703 354 -36.0056 355 -36.7890
356 -36.5237 357 -36.3488 358 -36.2181 359 -36.7302 360 -36.2492
361 -36.0681 362 -36.1205 363 -36.5561 364 -36.3826 365 -36.4624
366 -35.8123 367 -36.6166 368 -36.2886 369 -36.0655 370 -36.2755
371 -36.1646 372 -35.9917 373 -36.1804 374 -36.5793 375 -36.5366
376 -36.3778 377 -36.3708 378 -35.0510 379 -36.1930 380 -38.0011
381 -34.6182 382 -36.1737 383 -35.3762 384 -36.3389 385 -34.9176
386 -36.3897 387 -35.0276 388 -35.8497 389 -36.2255 390 -38.6208
391 -39.2694 392 -36.3343 393 -38.7470 394 -39.2452 395 -36.3275
396 -36.3273 397 -34.9272 398 -36.2686 399 -35.3119 400 -36.0890
401 -34.4860 402 -36.1222 403 -34.7150 404 -36.1566 405 -34.5292
406 -36.2754 407 -36.1505 408 -35.2528 409 -35.5489 410 -38.7966
411 -35.1741 412 -38.6377 413 -35.5547 414 -39.2724 415 -34.8383
416 -38.7285 417 -35.1642 418 -38.6031 419 -34.5984 420 -39.0464
421 -35.0179 422 -39.3077 423 -34.7675 424 -38.3122
E-fermi : -0.5248 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1016 2.00000
2 -20.5973 2.00000
3 -20.4700 2.00000
4 -20.4251 2.00000
5 -20.4026 2.00000
6 -20.3457 2.00000
7 -20.2894 2.00000
8 -20.2715 2.00000
9 -20.2661 2.00000
10 -20.2004 2.00000
11 -20.1337 2.00000
12 -20.1186 2.00000
13 -20.1148 2.00000
14 -20.0568 2.00000
15 -20.0338 2.00000
16 -19.9904 2.00000
17 -19.8839 2.00000
18 -19.8715 2.00000
19 -19.8504 2.00000
20 -19.8176 2.00000
21 -19.7909 2.00000
22 -19.7813 2.00000
23 -19.7428 2.00000
24 -19.7297 2.00000
25 -19.7023 2.00000
26 -19.6927 2.00000
27 -19.6477 2.00000
28 -19.6285 2.00000
29 -19.6165 2.00000
30 -19.6057 2.00000
31 -19.5820 2.00000
32 -19.5621 2.00000
33 -19.5496 2.00000
34 -19.5281 2.00000
35 -19.5046 2.00000
36 -19.4959 2.00000
37 -19.4597 2.00000
38 -19.4528 2.00000
39 -19.4048 2.00000
40 -19.3980 2.00000
41 -19.3613 2.00000
42 -19.3571 2.00000
43 -19.3332 2.00000
44 -19.3057 2.00000
45 -19.3003 2.00000
46 -19.2800 2.00000
47 -19.2364 2.00000
48 -19.2315 2.00000
49 -19.2168 2.00000
50 -19.2083 2.00000
51 -19.1960 2.00000
52 -19.1861 2.00000
53 -19.1607 2.00000
54 -19.1397 2.00000
55 -19.1189 2.00000
56 -19.0972 2.00000
57 -19.0805 2.00000
58 -19.0559 2.00000
59 -19.0359 2.00000
60 -19.0174 2.00000
61 -19.0026 2.00000
62 -18.9921 2.00000
63 -18.9877 2.00000
64 -18.9854 2.00000
65 -18.9792 2.00000
66 -18.9664 2.00000
67 -18.9556 2.00000
68 -18.9501 2.00000
69 -18.9300 2.00000
70 -18.9013 2.00000
71 -18.8932 2.00000
72 -18.8861 2.00000
73 -18.8477 2.00000
74 -18.8318 2.00000
75 -18.8284 2.00000
76 -18.8174 2.00000
77 -18.8110 2.00000
78 -18.8059 2.00000
79 -18.7912 2.00000
80 -18.7891 2.00000
81 -18.7753 2.00000
82 -18.7546 2.00000
83 -18.7459 2.00000
84 -18.7376 2.00000
85 -18.7295 2.00000
86 -18.7219 2.00000
87 -18.7064 2.00000
88 -18.7005 2.00000
89 -18.6932 2.00000
90 -18.6754 2.00000
91 -18.6350 2.00000
92 -18.6174 2.00000
93 -18.6104 2.00000
94 -18.5823 2.00000
95 -18.5519 2.00000
96 -18.5335 2.00000
97 -18.5216 2.00000
98 -18.5191 2.00000
99 -18.5109 2.00000
100 -18.4774 2.00000
101 -18.4246 2.00000
102 -18.3002 2.00000
103 -12.3306 2.00000
104 -12.2967 2.00000
105 -12.2133 2.00000
106 -12.1210 2.00000
107 -12.0218 2.00000
108 -11.9998 2.00000
109 -11.9709 2.00000
110 -11.9609 2.00000
111 -11.9390 2.00000
112 -11.8948 2.00000
113 -11.8663 2.00000
114 -11.8407 2.00000
115 -11.8208 2.00000
116 -11.8179 2.00000
117 -11.7551 2.00000
118 -11.7279 2.00000
119 -11.7091 2.00000
120 -11.7020 2.00000
121 -11.6822 2.00000
122 -11.6635 2.00000
123 -11.6539 2.00000
124 -11.6165 2.00000
125 -11.5627 2.00000
126 -11.5362 2.00000
127 -11.5053 2.00000
128 -11.4951 2.00000
129 -11.4660 2.00000
130 -11.4394 2.00000
131 -11.4238 2.00000
132 -11.4102 2.00000
133 -11.3741 2.00000
134 -11.3223 2.00000
135 -11.3086 2.00000
136 -11.2532 2.00000
137 -11.1912 2.00000
138 -11.1873 2.00000
139 -11.1646 2.00000
140 -11.1350 2.00000
141 -11.1104 2.00000
142 -11.0435 2.00000
143 -11.0129 2.00000
144 -10.9549 2.00000
145 -10.9386 2.00000
146 -10.8210 2.00000
147 -10.7702 2.00000
148 -10.1825 2.00000
149 -10.0156 2.00000
150 -9.8803 2.00000
151 -9.7417 2.00000
152 -9.6848 2.00000
153 -9.5912 2.00000
154 -9.5489 2.00000
155 -9.5459 2.00000
156 -9.4726 2.00000
157 -9.4371 2.00000
158 -9.3555 2.00000
159 -9.2258 2.00000
160 -9.1724 2.00000
161 -9.1581 2.00000
162 -9.0603 2.00000
163 -9.0434 2.00000
164 -9.0074 2.00000
165 -8.9612 2.00000
166 -8.9099 2.00000
167 -8.8298 2.00000
168 -8.7753 2.00000
169 -8.7331 2.00000
170 -8.6901 2.00000
171 -8.6589 2.00000
172 -8.6202 2.00000
173 -8.5401 2.00000
174 -8.5220 2.00000
175 -8.4832 2.00000
176 -8.4416 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.74739 -9198.63659 -8230.24349 -591.87437 -249.55347 -627.98120
Hartree 10528.88672 10752.85564 11584.38375 -382.55250 -140.58422 -556.26930
E(xc) -5347.66238 -5348.35255 -5348.52789 -0.27987 -0.91302 -0.31407
Local -17252.45762-17426.81852-19252.81613 962.21345 332.76171 1186.70051
n-local -909.47429 -911.31961 -914.32993 -4.20084 3.86429 -2.36475
augment 346.42414 347.10297 349.51868 1.18075 2.06609 0.98263
Kinetic 20563.81577 20560.97110 20577.85690 17.54103 49.22697 -6.73990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6006766 -27.5831814 -37.5437340 2.0276601 -3.1316445 -5.9860791
in kB -7.4203388 -9.4754695 -12.8971528 0.6965488 -1.0757933 -2.0563585
external PRESSURE = -9.9309871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.844E+02 0.163E+02 -.590E-12 0.483E-12 -.435E-13 -.127E+03 -.844E+02 -.164E+02 0.146E-01 -.134E-01 -.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16417 0.82775 15.93499 0.000211 0.006074 -0.008285
3.83464 1.28077 7.95863 -0.016263 0.007381 -0.014240
1.10122 4.07404 1.94186 0.001256 0.000629 -0.015697
4.31871 5.42408 5.02861 -0.003050 -0.008146 -0.018361
0.85220 1.43835 8.63728 -0.006128 -0.009240 0.011861
2.92074 1.27601 15.01419 -0.011120 0.010970 -0.006004
0.12612 3.15100 11.11184 0.000029 -0.003088 -0.002243
2.89729 3.39721 12.69447 -0.008354 -0.001730 -0.000748
0.96248 6.20968 16.46078 0.009412 -0.004840 0.001578
4.50060 7.31091 7.52865 -0.014211 -0.000785 0.009479
1.39729 10.84241 2.37456 -0.020738 0.008714 -0.002804
4.37056 9.95528 2.62465 -0.014658 0.010355 0.021472
1.68878 6.49542 8.04608 -0.010310 0.009818 -0.017683
3.53266 5.55374 14.80029 -0.011237 -0.007229 -0.002901
0.33306 12.00427 10.64852 -0.005335 0.001643 -0.006042
4.24203 10.74965 12.89835 -0.001147 -0.009588 0.002493
1.65980 12.86259 16.75788 -0.006674 0.004584 -0.008514
3.93106 14.28865 4.60627 0.001171 0.008907 -0.008835
1.18243 15.71149 1.43329 -0.003126 -0.003252 -0.002331
3.44225 0.21162 3.03842 0.008774 0.011743 0.006644
2.22739 12.63571 8.16486 0.003922 0.000114 -0.003396
4.26312 12.85073 15.16413 -0.002675 -0.016339 0.018307
0.67163 16.10551 10.86601 -0.000360 -0.005719 -0.008779
2.85894 15.24949 13.58535 0.009111 -0.015611 0.001702
5.75359 1.06563 16.09982 -0.009058 0.002994 0.010596
10.74232 0.17419 6.24779 -0.017392 0.006741 -0.005687
8.00115 3.11638 0.31303 0.015535 -0.004094 0.001382
10.72542 4.77318 2.95270 -0.004187 -0.022350 -0.010403
6.47332 0.25694 9.15329 -0.021125 0.012692 -0.005505
9.42301 1.30050 13.41422 -0.010987 0.013119 -0.003711
8.15110 2.71267 8.21197 0.008145 0.009103 -0.006511
9.91671 5.03683 9.46420 0.008119 0.019816 -0.022023
7.82886 5.00559 14.71485 -0.001219 -0.007074 -0.007751
11.85153 4.83507 5.90108 -0.037921 0.027033 0.031266
7.49728 7.59242 16.30948 0.005873 0.003695 0.001594
9.08370 9.76030 2.56917 0.004992 -0.000510 0.011790
7.26199 8.12023 7.73003 0.022298 0.000201 0.004052
9.13688 6.05492 12.28097 0.006753 -0.005739 -0.023584
8.95253 10.91985 13.92970 -0.011881 -0.000084 -0.009542
10.31085 14.49497 16.72381 0.009719 0.011661 -0.007817
10.72929 12.70080 8.24514 0.004241 -0.003173 -0.019741
7.36751 14.80552 3.38190 -0.002311 0.001144 -0.008719
6.99999 12.24655 8.35146 0.012353 -0.007730 -0.007448
11.34876 11.81526 15.58724 0.027919 0.015509 0.001399
6.87376 14.27165 10.85271 -0.004109 0.007323 -0.004661
9.46168 15.08637 12.35176 -0.000024 0.010846 -0.004141
15.45031 0.83064 6.14068 -0.014229 0.020400 -0.013897
13.53026 4.96177 1.74545 -0.000408 -0.030489 -0.005247
15.70915 5.29900 4.11159 0.022307 -0.040044 -0.012772
11.66764 0.94872 9.14764 0.013409 0.002261 0.019794
13.94428 1.11638 15.03221 -0.005853 -0.016881 0.009212
12.82791 3.77569 9.59908 -0.008466 0.007019 -0.021797
14.51654 4.95363 11.90586 -0.004220 -0.018387 -0.019890
13.15400 6.51036 15.65922 -0.007976 0.026890 0.023135
0.07928 7.83360 5.73668 0.000164 0.010622 0.009166
12.06906 9.05530 3.10620 0.001593 -0.011876 0.027408
16.41372 10.72061 4.89534 -0.004890 -0.013269 -0.005518
14.68639 8.74085 7.80392 0.003467 -0.021161 -0.019348
14.93528 7.62824 13.17773 0.004914 -0.003948 -0.002937
12.15141 8.11913 9.37785 0.002692 -0.023305 -0.001269
15.04616 10.72389 12.57857 0.000774 0.007906 0.005075
13.10769 11.23580 1.31082 -0.000550 -0.002328 0.021460
16.26646 13.33776 6.49294 -0.013910 0.002669 -0.028758
13.41279 13.86187 2.81849 -0.012858 0.010446 -0.005266
16.00482 15.24085 3.95826 -0.005387 0.008072 -0.013908
13.70520 12.35989 7.63722 0.005029 -0.005272 -0.008138
15.88080 12.47979 15.01538 0.003026 0.007134 0.005958
12.18239 15.32095 11.05255 0.006589 0.030026 0.026801
13.83052 14.59744 15.03103 0.010844 0.012838 -0.006401
0.14832 16.62778 0.57572 -0.000899 -0.010020 0.014301
4.55694 2.69207 7.46671 0.011624 -0.001530 0.012477
4.78126 6.10276 6.45433 0.009964 0.000794 0.002380
3.06166 6.27208 4.38486 -0.011763 0.011456 -0.002254
2.47779 1.68589 8.76545 0.018804 -0.007300 -0.012296
0.52036 16.66832 9.30093 -0.001010 0.003631 0.004215
2.91426 2.00270 13.55874 -0.007887 0.014640 0.006937
0.11430 2.60842 9.56335 -0.007519 -0.001793 -0.002640
2.65904 4.62365 13.75294 -0.000480 0.002422 0.008841
1.62601 3.41728 11.65326 0.009762 -0.005048 0.012784
1.58677 1.69228 15.85630 0.009083 -0.002789 -0.001885
0.93777 5.55599 1.20540 -0.001989 -0.013089 0.013819
2.96405 10.85086 2.74842 0.017955 -0.009876 -0.001709
3.23274 6.92890 8.47630 -0.000663 0.001525 -0.001436
1.36408 7.16469 6.53304 0.011771 -0.004735 0.020268
4.59378 11.47374 14.33140 -0.007607 0.009274 0.007390
5.45039 9.70969 12.46809 0.006882 0.006112 -0.005603
2.48829 6.25717 15.84220 0.007588 0.001208 -0.009567
1.08834 11.79477 1.08333 0.005024 -0.014323 0.007070
4.21335 15.55715 3.57879 -0.005967 0.007632 -0.004869
1.55440 14.35481 0.63596 -0.005228 0.013923 0.002566
3.57199 0.25100 6.71876 -0.015894 0.007627 -0.008298
2.46430 0.81473 4.25467 0.009954 0.008088 0.010200
2.55495 16.56510 1.70913 0.001367 0.000022 -0.016137
3.51117 13.85436 14.11648 -0.007507 0.009760 -0.004908
2.95566 16.34302 14.81559 0.005997 -0.001518 -0.006382
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15.25973 4.97698 5.49426 0.005018 -0.007310 0.003995
13.30634 1.73988 5.37323 0.009076 0.007389 -0.002040
15.04349 10.36405 4.45828 0.007833 0.009595 0.001878
11.96518 9.54286 5.53864 -0.008397 0.006250 0.003958
1.16801 12.59028 11.73910 -0.010132 -0.006676 -0.004027
1.80542 10.71647 13.21584 0.002363 0.003492 0.000153
9.78587 6.37201 8.89856 -0.000343 0.004573 0.006711
11.61854 1.81251 12.39982 0.000573 -0.002882 0.003301
12.87342 2.47325 3.05017 -0.000330 -0.008346 -0.014370
9.51534 0.14166 15.42773 -0.000559 -0.008021 0.000157
5.34641 8.77518 12.72025 0.002553 0.001391 0.003162
7.00731 9.68904 10.00836 -0.001982 -0.010610 -0.005998
8.95050 12.38457 12.18508 0.004172 -0.003919 0.001817
5.65403 10.53010 7.83765 0.002496 0.018691 0.015351
8.74664 9.97546 10.31221 -0.001868 -0.011272 0.013506
7.93791 8.50597 10.95561 0.003869 0.003107 -0.004946
7.92826 11.77752 14.58074 -0.003842 0.004162 0.010629
11.33487 7.12955 12.63973 -0.009290 -0.007477 -0.003016
4.19009 8.57233 6.82729 0.003597 0.001357 0.001656
3.55959 8.55894 0.70802 -0.012303 -0.003719 -0.019690
11.71474 3.62299 6.73838 -0.003584 -0.000619 -0.005130
8.95633 7.16495 6.17368 0.000967 0.002568 -0.000122
10.44196 11.79326 9.38028 0.007581 0.005647 0.002000
9.04178 13.85940 4.82405 0.002468 -0.009283 0.002438
13.24811 5.31738 5.81305 0.029422 -0.003079 0.000449
7.56023 10.73136 4.27065 -0.003464 0.003735 -0.000879
5.18978 10.45114 4.92192 0.000659 -0.012003 0.010095
4.07093 13.01009 3.87359 -0.001603 -0.002411 -0.000143
4.43909 1.25430 2.78307 -0.002739 -0.004592 0.005819
3.17829 0.56130 5.86529 0.001275 -0.005080 0.016702
14.33322 11.49248 8.67171 0.002896 0.003570 -0.004614
10.13064 8.38656 8.37905 0.000928 0.006312 -0.014959
4.92438 14.36043 5.72046 -0.001323 -0.006832 0.004187
6.16085 13.57521 6.67651 -0.008391 0.008918 0.000949
11.87830 6.89624 10.16912 -0.006075 0.003110 -0.000526
13.62348 12.46429 11.83285 0.003015 -0.003718 0.000292
13.25043 11.61113 6.44813 -0.000693 -0.003472 -0.004844
12.89351 13.56175 9.95573 0.010806 0.002693 0.016675
0.28257 3.08721 1.18184 0.019751 0.016920 -0.010113
2.42724 6.60035 5.06280 0.005456 0.001939 -0.005662
1.42965 15.02808 13.28484 0.000689 0.003557 -0.001095
5.14111 13.11227 11.79050 0.000760 0.008036 0.003174
13.57166 14.08202 16.39300 -0.000280 -0.003449 0.018839
13.20216 0.18246 12.54176 0.021249 0.013830 -0.005529
-----------------------------------------------------------------------------------
total drift: 0.093118 0.007559 -0.080341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1215759296 eV
energy without entropy= -2429.1548274568 energy(sigma->0) = -2429.13265977
d Force = 0.4244587E-03[ 0.391E-04, 0.810E-03] d Energy = 0.6659535E-03-0.241E-03
d Force =-0.1779186E+00[-0.179E+00,-0.177E+00] d Ewald =-0.1779173E+00-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1107343E-02 (-0.4776270E-01)
number of electron 1276.0000630 magnetization
augmentation part 63.0253804 magnetization
free energy = -0.242912268327E+04 energy without entropy= -0.242915595503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8487543E-03 (-0.1058153E-02)
number of electron 1276.0000630 magnetization
augmentation part 63.0254705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
0.9017
free energy = -0.242912353202E+04 energy without entropy= -0.242915779228E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.9745106E-04 (-0.3323903E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0254685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
1.0669 1.6670
free energy = -0.242912343457E+04 energy without entropy= -0.242915848509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.8243576E-04 (-0.1358017E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0250849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.2291 0.9162 0.8323
free energy = -0.242912335214E+04 energy without entropy= -0.242915966410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.3310114E-04 (-0.1224961E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0250799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.2419 0.7555 0.7555 0.7941
free energy = -0.242912331903E+04 energy without entropy= -0.242916074281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.1071255E-04 (-0.5487488E-05)
number of electron 1276.0000630 magnetization
augmentation part 63.0251651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.2833 0.9621 0.9621 0.5950 0.5950
free energy = -0.242912330832E+04 energy without entropy= -0.242916110348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) : 0.1058239E-04 (-0.2123704E-06)
number of electron 1276.0000630 magnetization
augmentation part 63.0251536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.2699 0.8987 0.8987 0.9322 0.9322 0.7177
free energy = -0.242912329774E+04 energy without entropy= -0.242916135526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.4242538E-04 (-0.3492269E-06)
number of electron 1276.0000630 magnetization
augmentation part 63.0252505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
2.2625 0.8601 0.8601 0.9544 0.9544 0.7120 0.2756
free energy = -0.242912334016E+04 energy without entropy= -0.242916029342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5367883E-04 (-0.6069351E-05)
number of electron 1276.0000630 magnetization
augmentation part 63.0251531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
2.2475 0.9417 0.8978 0.8978 0.9657 0.9657 0.7967 0.2772
free energy = -0.242912339384E+04 energy without entropy= -0.242915872906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3364694E-04 (-0.1021113E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0251228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.2316 1.3001 1.3001 0.8393 0.8393 1.0746 1.0746 0.7686 0.4053
free energy = -0.242912342749E+04 energy without entropy= -0.242915796653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.2675621E-04 (-0.3101836E-05)
number of electron 1276.0000630 magnetization
augmentation part 63.0250939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
3.1164 3.1164 2.3630 1.1234 1.1234 0.7812 0.7812 0.7879 0.4936 0.4936
free energy = -0.242912340073E+04 energy without entropy= -0.242915866113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) : 0.1107827E-03 (-0.8958239E-05)
number of electron 1276.0000630 magnetization
augmentation part 63.0249915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
6.0092 2.3905 1.3521 1.3521 1.1187 1.1187 0.7645 0.7645 0.7601 0.5851
0.4808
free energy = -0.242912328995E+04 energy without entropy= -0.242916140986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.2787984E-03 (-0.2648368E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0251457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
3.4955 3.4955 2.3072 1.1710 1.1710 1.1459 1.1459 0.7398 0.7398 0.8464
0.5939 0.4678
free energy = -0.242912356875E+04 energy without entropy= -0.242915489827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1205449E-03 (-0.6815211E-04)
number of electron 1276.0000630 magnetization
augmentation part 63.0251406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
3.1310 3.1310 2.2332 1.5332 1.5332 1.1830 1.1830 0.7252 0.7252 0.8260
0.6527 0.4617 0.0581
free energy = -0.242912368930E+04 energy without entropy= -0.242915432675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9706229E-05 (-0.9797393E-05)
number of electron 1276.0000630 magnetization
augmentation part 63.0251406 magnetization
free energy = -0.242912367959E+04 energy without entropy= -0.242915461494E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4296 2 -89.2022 3 -87.7176 4 -88.6357 5 -88.9642
6 -89.3037 7 -89.2995 8 -88.9049 9 -88.1764 10 -88.9209
11 -88.7782 12 -87.5349 13 -88.5666 14 -88.5625 15 -87.9729
16 -88.4503 17 -89.3421 18 -88.3313 19 -89.4736 20 -89.0716
21 -87.2567 22 -88.6946 23 -87.7409 24 -88.5048 25 -88.9815
26 -88.1365 27 -88.5720 28 -88.0171 29 -88.7001 30 -88.0946
31 -88.1064 32 -88.6204 33 -88.5804 34 -87.7828 35 -87.7756
36 -88.1200 37 -88.4858 38 -88.2698 39 -88.2383 40 -88.4186
41 -88.0430 42 -88.0752 43 -88.7102 44 -89.1650 45 -89.3411
46 -88.6541 47 -87.8602 48 -88.3821 49 -87.8558 50 -88.7472
51 -88.4528 52 -89.1859 53 -89.0206 54 -87.5514 55 -89.0113
56 -88.3405 57 -88.9491 58 -88.4396 59 -88.7717 60 -88.1584
61 -89.2525 62 -89.0390 63 -88.8370 64 -89.1465 65 -89.4124
66 -88.5242 67 -88.7023 68 -88.7835 69 -88.0951 70 -75.1584
71 -75.5527 72 -75.2950 73 -75.0603 74 -75.1300 75 -74.8325
76 -75.1612 77 -75.4543 78 -74.9777 79 -75.3829 80 -75.0183
81 -74.6828 82 -74.7598 83 -75.1835 84 -75.4340 85 -74.9448
86 -75.0472 87 -74.8270 88 -75.2287 89 -75.3048 90 -75.3378
91 -75.0124 92 -75.6973 93 -75.2995 94 -74.9712 95 -75.1036
96 -75.3653 97 -74.3277 98 -75.0406 99 -75.0928 100 -75.4093
101 -75.2302 102 -74.5895 103 -74.6424 104 -75.1888 105 -75.2282
106 -75.3060 107 -74.9126 108 -75.1240 109 -74.8924 110 -75.4442
111 -75.0951 112 -74.7749 113 -74.8866 114 -74.6237 115 -75.1822
116 -74.4838 117 -75.3948 118 -75.0353 119 -74.7567 120 -74.8159
121 -74.7562 122 -75.1984 123 -74.9351 124 -75.5353 125 -74.2635
126 -75.1091 127 -75.0217 128 -74.8553 129 -75.2818 130 -74.9268
131 -74.7681 132 -75.2900 133 -75.1236 134 -75.1490 135 -74.6215
136 -74.6811 137 -74.8607 138 -74.9136 139 -75.1948 140 -75.0754
141 -75.0984 142 -75.3999 143 -75.2070 144 -74.3682 145 -74.9300
146 -75.2103 147 -75.1969 148 -75.2068 149 -75.2025 150 -74.3862
151 -75.0401 152 -75.1360 153 -74.9906 154 -75.1518 155 -75.0092
156 -75.1825 157 -74.6844 158 -75.2406 159 -75.1972 160 -75.1915
161 -75.0866 162 -75.4282 163 -75.3238 164 -75.0219 165 -75.2166
166 -74.9109 167 -74.8645 168 -74.9388 169 -74.7615 170 -74.5892
171 -75.4309 172 -52.2748 173 -52.7726 174 -52.6435 175 -52.6391
176 -52.3496 177 -52.2036 178 -52.3699 179 -52.2719 180 -52.1456
181 -52.6907 182 -52.6855 183 -52.6308 184 -52.6666 185 -52.4983
186 -52.3030 187 -52.2821 188 -52.4201 189 -52.0726 190 -52.3009
191 -52.2305 192 -52.0052 193 -52.5128 194 -52.5498 195 -52.4149
196 -52.3780 197 -52.3814 198 -54.0128 199 -52.4306 200 -52.2488
201 -55.8191 202 -52.3497 203 -52.3082 204 -52.1761 205 -52.3415
206 -53.8271 207 -52.2521 208 -52.5817 209 -52.3917 210 -52.0026
211 -52.2044 212 -51.9694 213 -52.4289 214 -51.9714 215 -52.2147
216 -52.6207 217 -35.5233 218 -34.8379 219 -34.6744 220 -35.3077
221 -35.0055 222 -34.7293 223 -35.2142 224 -35.1413 225 -35.2264
226 -35.0114 227 -35.2938 228 -35.1019 229 -39.5492 230 -38.0411
231 -39.2903 232 -38.5966 233 -38.1919 234 -38.8346 235 -38.9162
236 -37.8485 237 -38.3444 238 -39.4085 239 -38.2383 240 -39.3130
241 -34.8030 242 -35.8268 243 -34.8016 244 -35.2396 245 -34.9336
246 -35.4220 247 -35.2989 248 -39.7348 249 -34.8991 250 -35.1384
251 -34.9121 252 -34.8105 253 -34.8828 254 -34.9062 255 -34.9586
256 -35.1604 257 -38.8461 258 -35.0966 259 -35.0950 260 -35.0298
261 -34.6746 262 -36.1275 263 -36.5403 264 -36.4300 265 -36.2702
266 -36.1161 267 -36.6488 268 -36.4908 269 -36.4545 270 -36.3657
271 -36.0814 272 -35.9917 273 -36.0565 274 -36.1431 275 -36.3286
276 -36.3228 277 -36.1401 278 -37.0597 279 -36.1960 280 -36.1014
281 -36.1734 282 -35.8699 283 -35.7657 284 -35.7566 285 -36.2502
286 -36.5019 287 -36.0672 288 -36.5900 289 -36.4135 290 -36.2104
291 -36.0519 292 -36.7506 293 -36.5724 294 -36.3919 295 -36.3331
296 -36.1006 297 -35.9275 298 -36.0583 299 -36.0630 300 -36.3859
301 -36.1951 302 -36.1887 303 -36.9193 304 -36.1683 305 -36.0026
306 -36.0964 307 -35.8563 308 -35.8320 309 -35.7441 310 -35.9788
311 -36.3494 312 -36.2187 313 -36.5393 314 -36.3913 315 -36.2746
316 -36.0094 317 -36.4913 318 -36.5861 319 -36.4820 320 -36.3763
321 -36.2362 322 -35.8771 323 -36.2156 324 -36.0754 325 -36.3964
326 -36.2179 327 -36.0005 328 -36.2231 329 -36.1878 330 -36.1515
331 -36.0220 332 -35.9373 333 -35.9139 334 -36.0385 335 -36.4402
336 -35.1489 337 -34.7438 338 -34.9972 339 -35.1630 340 -36.9042
341 -36.5329 342 -35.9236 343 -36.2446 344 -36.5211 345 -36.3700
346 -36.4168 347 -35.9393 348 -36.5825 349 -36.3468 350 -36.3955
351 -36.3341 352 -35.9532 353 -39.4583 354 -35.9993 355 -36.7828
356 -36.5147 357 -36.3545 358 -36.2198 359 -36.7268 360 -36.2481
361 -36.0692 362 -36.1212 363 -36.5572 364 -36.3830 365 -36.4640
366 -35.8150 367 -36.6166 368 -36.2934 369 -36.0645 370 -36.2803
371 -36.1662 372 -35.9796 373 -36.1733 374 -36.5724 375 -36.5271
376 -36.3843 377 -36.3733 378 -35.0515 379 -36.1851 380 -38.0001
381 -34.6086 382 -36.1681 383 -35.3748 384 -36.3414 385 -34.9196
386 -36.3919 387 -35.0276 388 -35.8521 389 -36.2135 390 -38.6179
391 -39.2710 392 -36.3334 393 -38.7485 394 -39.2483 395 -36.3275
396 -36.3267 397 -34.9302 398 -36.2750 399 -35.3128 400 -36.0889
401 -34.4642 402 -36.1217 403 -34.7161 404 -36.1571 405 -34.5031
406 -36.2799 407 -36.1519 408 -35.2543 409 -35.5473 410 -38.7947
411 -35.1745 412 -38.6363 413 -35.5567 414 -39.2694 415 -34.8438
416 -38.7320 417 -35.1655 418 -38.6029 419 -34.5936 420 -39.0468
421 -35.0172 422 -39.3087 423 -34.7699 424 -38.3096
E-fermi : -0.5125 XC(G=0): -7.8356 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1006 2.00000
2 -20.5975 2.00000
3 -20.4691 2.00000
4 -20.4250 2.00000
5 -20.4024 2.00000
6 -20.3464 2.00000
7 -20.2896 2.00000
8 -20.2727 2.00000
9 -20.2682 2.00000
10 -20.2008 2.00000
11 -20.1357 2.00000
12 -20.1191 2.00000
13 -20.1151 2.00000
14 -20.0574 2.00000
15 -20.0344 2.00000
16 -19.9900 2.00000
17 -19.8838 2.00000
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19 -19.8505 2.00000
20 -19.8179 2.00000
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22 -19.7826 2.00000
23 -19.7446 2.00000
24 -19.7307 2.00000
25 -19.7022 2.00000
26 -19.6927 2.00000
27 -19.6487 2.00000
28 -19.6172 2.00000
29 -19.6140 2.00000
30 -19.6062 2.00000
31 -19.5820 2.00000
32 -19.5622 2.00000
33 -19.5482 2.00000
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35 -19.5060 2.00000
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55 -19.1201 2.00000
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60 -19.0144 2.00000
61 -19.0035 2.00000
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63 -18.9880 2.00000
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84 -18.7377 2.00000
85 -18.7320 2.00000
86 -18.7215 2.00000
87 -18.7081 2.00000
88 -18.7011 2.00000
89 -18.6951 2.00000
90 -18.6757 2.00000
91 -18.6345 2.00000
92 -18.6219 2.00000
93 -18.6098 2.00000
94 -18.5699 2.00000
95 -18.5528 2.00000
96 -18.5321 2.00000
97 -18.5284 2.00000
98 -18.5209 2.00000
99 -18.5118 2.00000
100 -18.4773 2.00000
101 -18.4263 2.00000
102 -18.2874 2.00000
103 -12.3291 2.00000
104 -12.2947 2.00000
105 -12.2090 2.00000
106 -12.1163 2.00000
107 -12.0228 2.00000
108 -12.0037 2.00000
109 -11.9701 2.00000
110 -11.9614 2.00000
111 -11.9397 2.00000
112 -11.8975 2.00000
113 -11.8654 2.00000
114 -11.8405 2.00000
115 -11.8226 2.00000
116 -11.8165 2.00000
117 -11.7548 2.00000
118 -11.7286 2.00000
119 -11.7113 2.00000
120 -11.7019 2.00000
121 -11.6850 2.00000
122 -11.6662 2.00000
123 -11.6521 2.00000
124 -11.6177 2.00000
125 -11.5614 2.00000
126 -11.5396 2.00000
127 -11.5064 2.00000
128 -11.4956 2.00000
129 -11.4683 2.00000
130 -11.4411 2.00000
131 -11.4231 2.00000
132 -11.4097 2.00000
133 -11.3715 2.00000
134 -11.3219 2.00000
135 -11.3094 2.00000
136 -11.2526 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.009 0.002 0.020 0.011 0.004 0.037 0.021
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0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
9.701 -4.716 0.068 1.211 1.117 -0.038 -0.511 -0.462
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1.211 -0.949 -0.625 4.701 -0.044 0.327 -1.417 0.022
1.117 -0.833 0.282 -0.044 4.868 -0.196 0.021 -1.480
-0.038 0.031 -1.311 0.327 -0.196 0.402 -0.142 0.092
-0.511 0.363 0.327 -1.417 0.021 -0.142 0.444 -0.011
-0.462 0.313 -0.196 0.022 -1.480 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.84340 -9197.09491 -8231.91512 -592.72763 -250.90893 -629.24826
Hartree 10528.66227 10753.71589 11583.46382 -382.73371 -141.21291 -556.55950
E(xc) -5347.66846 -5348.35942 -5348.53541 -0.27627 -0.91395 -0.31322
Local -17252.07619-17429.15793-19250.38459 963.16705 334.68447 1188.13653
n-local -909.47502 -911.29338 -914.34908 -4.26117 3.84904 -2.41308
augment 346.41268 347.09045 349.52135 1.18623 2.07060 0.98810
Kinetic 20563.82838 20560.87936 20578.04105 17.56169 49.28855 -6.66808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5453512 -27.6055622 -37.5436028 1.9161862 -3.1431419 -6.0775126
in kB -7.4013332 -9.4831578 -12.8971078 0.6582549 -1.0797429 -2.0877680
external PRESSURE = -9.9271996 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.620E+02 -.333E+02 0.505E+02 -.641E+02 0.328E+02 -.551E+02 0.216E+01 0.553E+00 0.457E+01 0.493E-03 0.473E-02 0.966E-02
-.486E+02 -.148E+02 0.297E+02 0.482E+02 0.142E+02 -.314E+02 0.458E+00 0.513E+00 0.170E+01 -.236E-02 0.400E-02 -.386E-02
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0.644E+01 -.240E+02 0.620E+02 -.643E+01 0.214E+02 -.646E+02 -.878E-02 0.259E+01 0.261E+01 -.276E-02 0.539E-02 -.581E-02
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0.182E+02 -.693E+02 -.514E+01 -.215E+02 0.716E+02 0.998E+01 0.336E+01 -.221E+01 -.483E+01 -.520E-02 0.129E-01 -.822E-02
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-----------------------------------------------------------------------------------------------
0.127E+03 0.843E+02 0.162E+02 -.753E-12 -.838E-12 -.573E-12 -.127E+03 -.843E+02 -.163E+02 -.974E-02 -.504E-02 -.334E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16421 0.82788 15.93527 -0.004810 0.005968 -0.004340
3.83441 1.28084 7.95846 -0.006003 0.002794 -0.015832
1.10258 4.07387 1.94101 -0.004050 0.001443 -0.008308
4.31889 5.42436 5.02863 -0.003636 -0.007966 -0.013779
0.85209 1.43861 8.63758 -0.007125 -0.014299 0.004639
2.92056 1.27613 15.01435 -0.002683 0.003451 -0.005551
0.12575 3.15116 11.11180 0.005466 -0.001457 0.003586
2.89673 3.39753 12.69480 -0.002957 -0.002861 -0.001347
0.96286 6.20961 16.46099 0.011241 -0.003998 -0.010128
4.50076 7.31127 7.52888 -0.001770 -0.005565 0.009504
1.39677 10.84224 2.37434 -0.007173 0.014193 0.008167
4.37002 9.95526 2.62480 -0.004312 0.005818 0.018777
1.68889 6.49585 8.04530 -0.010288 0.001843 -0.008376
3.53249 5.55394 14.80017 -0.008245 -0.008071 -0.012919
0.33310 12.00443 10.64835 -0.005754 -0.002424 -0.007851
4.24201 10.74954 12.89887 -0.002913 -0.003612 -0.002553
1.65966 12.86305 16.75817 -0.006994 0.000188 -0.004417
3.93131 14.28857 4.60631 -0.003218 0.014547 -0.011027
1.18215 15.71168 1.43342 0.002646 0.009663 0.001779
3.44202 0.21168 3.03856 0.005514 0.016360 0.007231
2.22638 12.63552 8.16508 0.002503 0.003280 -0.005415
4.26271 12.85082 15.16443 0.007072 -0.015289 0.011894
0.67166 16.10528 10.86578 0.002158 -0.004225 -0.004794
2.85910 15.24915 13.58527 0.002119 -0.006019 0.009088
5.75373 1.06584 16.09969 -0.012310 -0.000044 0.007203
10.74218 0.17450 6.24825 -0.011902 -0.000045 -0.004722
8.00154 3.11647 0.31292 0.012930 -0.002234 -0.007031
10.72528 4.77215 2.95210 0.006360 -0.011763 0.003594
6.47334 0.25678 9.15245 -0.011711 0.013699 0.004521
9.42252 1.30039 13.41406 -0.003056 0.007046 0.003768
8.15116 2.71285 8.21206 0.006592 0.007914 -0.005777
9.91668 5.03704 9.46428 -0.007152 0.009580 -0.017554
7.82880 5.00547 14.71457 0.008411 -0.001833 -0.005655
11.84911 4.83473 5.90148 -0.006387 0.004466 0.032064
7.49760 7.59241 16.30932 0.005147 0.002611 0.003578
9.08334 9.76011 2.56920 0.006166 0.000295 0.003944
7.26255 8.12015 7.72979 0.011434 0.009790 0.008910
9.13683 6.05532 12.28115 0.007981 -0.011240 -0.023851
8.95268 10.91967 13.92987 -0.002638 0.005466 -0.009998
10.31097 14.49511 16.72378 0.004911 0.005809 -0.005780
10.72978 12.70046 8.24484 0.003144 0.011281 -0.011338
7.36752 14.80565 3.38142 -0.007398 -0.000101 -0.010382
7.00027 12.24640 8.35142 0.003045 -0.005692 0.002359
11.34893 11.81533 15.58766 0.023471 0.008087 -0.005039
6.87371 14.27206 10.85254 -0.003012 -0.005871 -0.004913
9.46161 15.08649 12.35136 -0.000057 0.000494 0.004471
15.44978 0.83106 6.14055 -0.006782 0.014766 -0.001506
13.53069 4.96199 1.74602 0.006020 -0.045495 0.015839
15.71030 5.29836 4.11202 0.022953 -0.028497 -0.025684
11.66785 0.94906 9.14807 0.006923 -0.003704 0.001887
13.94456 1.11622 15.03215 -0.004413 -0.012421 0.005740
12.82762 3.77574 9.59905 -0.006422 0.008083 -0.011944
14.51625 4.95331 11.90579 -0.004362 -0.008024 -0.004086
13.15404 6.51009 15.65998 -0.005362 0.021977 0.022117
0.07925 7.83406 5.73627 0.001567 -0.013398 -0.000243
12.06857 9.05497 3.10633 0.009145 -0.005734 0.012421
16.41384 10.72036 4.89543 -0.018049 -0.004864 -0.000197
14.68667 8.74077 7.80317 0.004584 -0.011915 -0.019855
14.93521 7.62789 13.17788 0.000874 -0.003136 0.006417
12.15194 8.11904 9.37783 0.011328 -0.001090 -0.005511
15.04646 10.72392 12.57872 -0.000167 0.004151 0.007651
13.10758 11.23568 1.31144 -0.000380 0.009503 0.002771
16.26630 13.33785 6.49223 -0.004027 0.001588 -0.008994
13.41226 13.86185 2.81905 -0.013334 0.002552 -0.003121
16.00478 15.24104 3.95819 -0.010263 0.000757 0.004121
13.70569 12.35981 7.63646 0.002136 0.001007 -0.004205
15.88093 12.47973 15.01533 0.000538 0.002152 0.009546
12.18266 15.32129 11.05259 0.000180 0.010753 0.016257
13.83071 14.59745 15.03126 0.008621 0.010775 -0.006918
0.14801 16.62829 0.57637 -0.002527 -0.010369 0.010344
4.55741 2.69224 7.46673 -0.002748 -0.001912 0.007091
4.78187 6.10323 6.45441 0.007136 -0.001055 -0.002488
3.06183 6.27224 4.38445 -0.003814 0.009505 -0.003471
2.47781 1.68577 8.76573 0.019825 -0.005227 -0.012250
0.52051 16.66833 9.30095 -0.002778 0.006235 0.001764
2.91411 2.00343 13.55945 -0.008558 0.013146 0.002648
0.11410 2.60866 9.56354 -0.005897 -0.002153 -0.006622
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4.93129 7.79501 1.53394 0.002699 -0.005061 -0.005981
4.01240 9.11963 4.89070 0.000772 -0.010574 0.000868
2.55391 9.23716 13.83911 0.005420 -0.006038 -0.002929
1.51854 14.69098 7.05351 -0.003597 0.000999 0.008339
2.17066 10.68605 9.67812 -0.001473 -0.003935 0.000548
10.97365 3.17635 13.34009 -0.006150 -0.002057 -0.001138
6.64061 2.48449 10.14947 -0.010052 -0.006547 -0.000560
9.17502 10.41083 4.93491 0.000066 0.006135 -0.001930
7.96682 5.90152 6.92356 0.003079 0.005851 -0.000323
10.03945 7.90863 13.58416 0.002438 0.011719 -0.007307
9.83979 14.72463 3.48341 -0.006130 0.002986 0.002304
12.11035 1.98462 1.49425 0.006103 0.009853 0.013488
14.64205 2.69961 4.70617 0.001930 0.006931 0.004145
0.54357 7.13510 3.42916 0.010788 0.010893 -0.012912
0.08356 3.08609 3.90140 0.016746 0.000723 -0.001097
14.67547 6.85899 0.79880 0.014173 0.007443 -0.003647
13.38678 8.57267 5.09832 -0.008901 -0.003133 -0.002734
10.09760 13.91921 1.29612 -0.003404 -0.005985 0.010925
13.75007 1.41014 1.91519 0.016004 0.015481 0.019132
11.64185 1.23961 15.35677 0.002921 -0.004620 0.001717
15.26197 4.97605 5.49388 0.001612 -0.008704 0.018472
13.30673 1.74038 5.37279 0.004951 0.006439 -0.002521
15.04333 10.36442 4.45801 0.011092 0.009248 0.004086
11.96448 9.54305 5.53819 -0.008692 0.005426 0.004268
1.16858 12.59067 11.73810 -0.009091 -0.006376 -0.000172
1.80531 10.71622 13.21614 0.001337 0.004544 0.000050
9.78589 6.37228 8.89920 -0.000060 0.007712 0.006013
11.61840 1.81238 12.40007 0.001296 -0.002582 0.003657
12.87339 2.47313 3.05074 -0.000094 -0.007938 -0.013601
9.51499 0.14078 15.42763 0.002623 -0.003174 -0.003265
5.34694 8.77569 12.72057 0.003426 0.000982 0.002566
7.00697 9.68813 10.00777 0.001932 -0.010967 -0.004136
8.95104 12.38460 12.18538 0.003339 -0.002913 0.001121
5.65373 10.53010 7.83786 0.002177 0.008001 0.005472
8.74627 9.97512 10.31304 -0.003788 -0.011865 0.012406
7.93764 8.50513 10.95539 0.003420 0.005146 -0.007842
7.92862 11.77765 14.58100 -0.003640 0.002901 0.009145
11.33465 7.12897 12.63939 0.003198 -0.010434 -0.002770
4.19055 8.57218 6.82719 0.001343 0.007393 -0.000449
3.55942 8.55914 0.70758 -0.010388 -0.003814 -0.014647
11.71312 3.62139 6.73884 -0.002816 0.014497 -0.015133
8.95653 7.16541 6.17384 0.004785 0.001554 -0.001597
10.44263 11.79295 9.38016 0.007192 0.006228 -0.000139
9.04144 13.85885 4.82374 0.002982 -0.008324 -0.004363
13.24619 5.31872 5.81369 0.012161 -0.010336 0.001176
7.55991 10.73176 4.27075 -0.001341 0.002002 -0.003465
5.18948 10.45011 4.92263 -0.000190 -0.012791 0.007621
4.07041 13.01010 3.87351 -0.000131 -0.003587 -0.000996
4.43876 1.25450 2.78312 -0.002960 -0.005422 0.006204
3.17754 0.56106 5.86506 -0.000476 -0.002606 0.013071
14.33391 11.49282 8.67094 0.004937 0.001830 -0.003642
10.13118 8.38824 8.37878 0.003738 0.004489 -0.014302
4.92459 14.36015 5.72042 -0.000129 -0.006791 0.004697
6.16048 13.57584 6.67737 0.004844 0.001746 0.004789
11.87818 6.89634 10.16855 -0.005468 -0.001302 0.002579
13.62365 12.46404 11.83325 0.001785 -0.001354 -0.000931
13.25067 11.61095 6.44765 -0.001426 -0.003877 -0.006020
12.89365 13.56170 9.95565 0.009596 0.001325 0.012486
0.28413 3.08759 1.18019 0.019405 0.015332 -0.009660
2.42745 6.60034 5.06230 -0.000243 0.004476 -0.001950
1.42982 15.02820 13.28513 -0.002379 0.001843 -0.001457
5.14155 13.11218 11.79072 -0.001251 0.004124 0.002516
13.57235 14.08213 16.39335 -0.001252 -0.003436 0.019214
13.20297 0.18234 12.54117 0.007264 -0.000289 -0.005933
-----------------------------------------------------------------------------------
total drift: 0.089677 -0.012351 -0.086836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1236795888 eV
energy without entropy= -2429.1546149420 energy(sigma->0) = -2429.13399137
d Force = 0.1912503E-02[ 0.142E-02, 0.240E-02] d Energy = 0.2103659E-02-0.191E-03
d Force = 0.2259654E+00[ 0.226E+00, 0.226E+00] d Ewald = 0.2259666E+00-0.118E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002104 1 .order -0.001913 -0.002400 -0.001425
(g-gl).g = 0.630E-02 g.g = 0.612E-02 gl.gl = 0.620E-02
g(Force) = 0.612E-02 g(Stress)= 0.000E+00 ortho = 0.130E-03
gamma = 1.01544
trial = 0.38410
opt step = 0.58509 (harmonic = 0.94497) maximal distance =0.00339774
next E = -2429.124080 (d E = -0.00250)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2691788E-03 (-0.1294180E-01)
number of electron 1276.0000626 magnetization
augmentation part 63.0248736 magnetization
free energy = -0.242912342012E+04 energy without entropy= -0.242916083493E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4509655E-03 (-0.7560787E-03)
number of electron 1276.0000626 magnetization
augmentation part 63.0253571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
0.7089
free energy = -0.242912387108E+04 energy without entropy= -0.242916387695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.8448726E-04 (-0.3699370E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0247877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
0.8140 0.8140
free energy = -0.242912378659E+04 energy without entropy= -0.242916439826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.7655696E-04 (-0.1624185E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0251308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
1.6515 0.9221 0.4756
free energy = -0.242912371004E+04 energy without entropy= -0.242916568903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1566878E-03 (-0.7106219E-05)
number of electron 1276.0000626 magnetization
augmentation part 63.0247434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
1.6753 0.9022 0.4852 0.0998
free energy = -0.242912355335E+04 energy without entropy= -0.242916802933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1119645E-03 (-0.3009325E-05)
number of electron 1276.0000626 magnetization
augmentation part 63.0247757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
1.0800 1.8110 0.9123 0.7038 0.4307
free energy = -0.242912366531E+04 energy without entropy= -0.242916599648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1273883E-03 (-0.1570406E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.6270 1.9735 0.8892 0.8892 0.8361 0.4375
free energy = -0.242912379270E+04 energy without entropy= -0.242916320948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1437608E-03 (-0.2324787E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0250152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
3.5006 1.9909 1.0059 1.0059 0.4377 0.7042 0.8296
free energy = -0.242912393646E+04 energy without entropy= -0.242915997241E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.1238189E-03 (-0.3100081E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.8929 2.0198 1.0497 1.0497 0.8777 0.7252 0.4380 0.6790
free energy = -0.242912406028E+04 energy without entropy= -0.242915786309E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3338166E-05 (-0.1837370E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.0463 2.0463 2.0689 1.0744 1.0744 0.8009 0.8009 0.4375 0.2155
free energy = -0.242912405694E+04 energy without entropy= -0.242915829116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.6896695E-04 (-0.1854503E-05)
number of electron 1276.0000626 magnetization
augmentation part 63.0248889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
5.9465 2.1493 1.3033 1.3033 1.0202 1.0202 0.8155 0.8155 0.4348 0.3948
free energy = -0.242912398798E+04 energy without entropy= -0.242915939348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.4213189E-03 (-0.2564145E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
5.2291 2.1541 1.2061 1.2061 1.0289 1.0289 0.8200 0.8200 0.4287 0.4287
0.4829
free energy = -0.242912440930E+04 energy without entropy= -0.242915439701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1077506E-03 (-0.2594839E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
5.1715 2.2624 1.4029 1.4029 1.0087 1.0087 0.8455 0.8455 0.7778 0.7778
0.4456 0.4608
free energy = -0.242912430155E+04 energy without entropy= -0.242915555754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.6656912E-04 (-0.2872392E-05)
number of electron 1276.0000626 magnetization
augmentation part 63.0249735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
3.8729 3.8729 2.2793 1.5137 1.5137 1.0590 1.0590 0.8386 0.8386 0.6134
0.6134 0.5033 0.4411
free energy = -0.242912423498E+04 energy without entropy= -0.242915625471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) : 0.3109890E-03 (-0.4362248E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
4.7961 4.7961 2.3317 1.6823 1.6823 1.0159 1.0159 0.8647 0.7369 0.7369
0.6653 0.4396 0.4862 0.4862
free energy = -0.242912392399E+04 energy without entropy= -0.242915975376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) : 0.4892947E-03 (-0.1425530E-03)
number of electron 1276.0000626 magnetization
augmentation part 63.0243264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
4.4796 4.4796 2.3306 1.6956 1.6956 1.0124 1.0124 0.8732 0.7418 0.7418
0.6357 0.4402 0.5113 0.5113 0.1949
free energy = -0.242912343469E+04 energy without entropy= -0.242916814123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3302549E-03 (-0.1013856E-03)
number of electron 1276.0000626 magnetization
augmentation part 63.0247754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
3.9657 3.9657 2.3340 1.6843 1.6843 0.6065 1.0317 1.0317 0.9235 0.7572
0.7572 0.5364 0.5364 0.4354 0.4354 0.2577
free energy = -0.242912376495E+04 energy without entropy= -0.242916410072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1338367E-03 (-0.2744355E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0248899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
4.0572 1.9857 1.9857 2.3280 1.6939 1.6939 1.0564 1.0564 0.9346 0.7301
0.7301 0.6509 0.4400 0.5039 0.5039 0.3735 0.3735
free energy = -0.242912389878E+04 energy without entropy= -0.242916090629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 19) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1445500E-03 (-0.3440880E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0250282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
5.0193 2.0071 2.0071 2.3438 1.8391 1.8391 1.0194 1.0194 0.9185 0.7217
0.7217 0.4924 0.4924 0.5804 0.5804 0.4398 0.4631 0.4631
free energy = -0.242912404333E+04 energy without entropy= -0.242915764524E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 20) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9158719E-04 (-0.3336837E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
6.3980 2.3804 1.7795 1.7795 1.8750 1.8750 0.9306 0.9306 0.9202 0.8905
0.8905 0.6867 0.5099 0.5099 0.4752 0.4752 0.4396 0.5312 0.5312
free energy = -0.242912413492E+04 energy without entropy= -0.242915678569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 21) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.2085674E-03 (-0.2168988E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0249052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
7.0213 2.3841 1.9731 1.9731 1.6883 1.6883 0.8605 0.8605 0.9182 0.9182
0.8628 0.7132 0.7132 0.7529 0.4493 0.4493 0.4792 0.4792 0.4391 0.4296
free energy = -0.242912434349E+04 energy without entropy= -0.242915462611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 22) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2063120E-03 (-0.4679080E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0248166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
7.0593 2.3847 1.9874 1.9874 1.6896 1.6896 0.8240 0.8240 0.9247 0.9247
0.7440 0.7440 0.8638 0.7605 0.4497 0.4497 0.4787 0.4787 0.4394 0.4017
0.0535
free energy = -0.242912454980E+04 energy without entropy= -0.242915372420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 23) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3312876E-04 (-0.2011660E-04)
number of electron 1276.0000626 magnetization
augmentation part 63.0247932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
7.0445 2.4029 1.9633 1.9633 1.6838 1.6838 0.8306 0.8306 0.9155 0.9155
0.8647 0.7708 0.7708 0.7417 0.4398 0.4936 0.4936 0.4509 0.4509 0.3328
0.1313 0.1699
free energy = -0.242912458293E+04 energy without entropy= -0.242915369872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 24) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.4119269E-05 (-0.2928699E-06)
number of electron 1276.0000626 magnetization
augmentation part 63.0247932 magnetization
free energy = -0.242912458705E+04 energy without entropy= -0.242915369362E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4296 2 -89.2023 3 -87.7114 4 -88.6347 5 -88.9637
6 -89.3032 7 -89.3002 8 -88.9041 9 -88.1758 10 -88.9201
11 -88.7808 12 -87.5372 13 -88.5658 14 -88.5626 15 -87.9734
16 -88.4515 17 -89.3447 18 -88.3318 19 -89.4744 20 -89.0714
21 -87.2562 22 -88.6960 23 -87.7408 24 -88.5047 25 -88.9811
26 -88.1338 27 -88.5722 28 -88.0097 29 -88.6985 30 -88.0967
31 -88.1035 32 -88.6198 33 -88.5817 34 -87.7680 35 -87.7788
36 -88.1264 37 -88.4863 38 -88.2704 39 -88.2404 40 -88.4202
41 -88.0447 42 -88.0767 43 -88.7111 44 -89.1660 45 -89.3401
46 -88.6541 47 -87.8573 48 -88.3756 49 -87.8438 50 -88.7460
51 -88.4542 52 -89.1858 53 -89.0222 54 -87.5657 55 -89.0074
56 -88.3438 57 -88.9497 58 -88.4387 59 -88.7776 60 -88.1600
61 -89.2554 62 -89.0406 63 -88.8349 64 -89.1468 65 -89.4131
66 -88.5240 67 -88.7045 68 -88.7835 69 -88.0987 70 -75.1599
71 -75.5516 72 -75.2928 73 -75.0596 74 -75.1300 75 -74.8319
76 -75.1599 77 -75.4559 78 -74.9790 79 -75.3829 80 -75.0192
81 -74.6800 82 -74.7622 83 -75.1830 84 -75.4333 85 -74.9461
86 -75.0492 87 -74.8283 88 -75.2322 89 -75.3043 90 -75.3418
91 -75.0102 92 -75.6974 93 -75.2990 94 -74.9737 95 -75.1015
96 -75.3645 97 -74.3280 98 -75.0439 99 -75.0953 100 -75.4082
101 -75.2301 102 -74.5769 103 -74.6316 104 -75.1866 105 -75.2266
106 -75.3055 107 -74.9111 108 -75.1231 109 -74.8899 110 -75.4431
111 -75.0956 112 -74.7770 113 -74.8933 114 -74.6293 115 -75.1807
116 -74.4804 117 -75.3966 118 -75.0360 119 -74.7576 120 -74.8172
121 -74.7557 122 -75.2010 123 -74.9358 124 -75.5366 125 -74.2632
126 -75.1096 127 -75.0208 128 -74.8574 129 -75.2792 130 -74.9293
131 -74.7675 132 -75.2891 133 -75.1244 134 -75.1500 135 -74.6004
136 -74.6669 137 -74.8579 138 -74.9140 139 -75.1956 140 -75.0764
141 -75.1018 142 -75.4023 143 -75.2098 144 -74.3686 145 -74.9287
146 -75.2129 147 -75.1966 148 -75.2082 149 -75.2020 150 -74.3768
151 -75.0388 152 -75.1391 153 -74.9897 154 -75.1554 155 -75.0101
156 -75.1845 157 -74.6971 158 -75.2445 159 -75.1984 160 -75.1910
161 -75.0848 162 -75.4299 163 -75.3231 164 -75.0214 165 -75.2156
166 -74.9103 167 -74.8673 168 -74.9370 169 -74.7657 170 -74.5918
171 -75.4335 172 -52.2700 173 -52.7714 174 -52.6406 175 -52.6379
176 -52.3489 177 -52.2055 178 -52.3712 179 -52.2748 180 -52.1489
181 -52.6888 182 -52.6860 183 -52.6300 184 -52.6679 185 -52.5019
186 -52.3028 187 -52.2808 188 -52.4202 189 -52.0720 190 -52.2968
191 -52.2250 192 -52.0075 193 -52.5107 194 -52.5496 195 -52.4221
196 -52.3810 197 -52.3805 198 -54.0133 199 -52.4337 200 -52.2493
201 -55.8190 202 -52.3531 203 -52.3095 204 -52.1735 205 -52.3427
206 -53.8147 207 -52.2462 208 -52.5745 209 -52.3787 210 -51.9998
211 -52.2099 212 -51.9872 213 -52.4307 214 -51.9855 215 -52.2151
216 -52.6236 217 -35.5212 218 -34.8374 219 -34.6690 220 -35.3081
221 -35.0080 222 -34.7340 223 -35.2130 224 -35.1415 225 -35.2275
226 -35.0104 227 -35.2950 228 -35.1006 229 -39.5458 230 -38.0398
231 -39.2912 232 -38.5990 233 -38.1890 234 -38.8323 235 -38.9170
236 -37.8490 237 -38.3450 238 -39.4095 239 -38.2258 240 -39.3132
241 -34.8038 242 -35.8279 243 -34.8016 244 -35.2427 245 -34.9346
246 -35.4214 247 -35.2985 248 -39.7340 249 -34.8992 250 -35.1386
251 -34.9098 252 -34.8128 253 -34.8899 254 -34.9080 255 -34.9612
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.89374 -9196.28895 -8232.78893 -593.17463 -251.61847 -629.91156
Hartree 10528.52430 10754.17802 11582.98200 -382.83149 -141.57389 -556.72632
E(xc) -5347.67137 -5348.36276 -5348.53967 -0.27443 -0.91491 -0.31275
Local -17251.85587-17430.39262-19249.12498 963.67297 335.72697 1188.90560
n-local -909.47193 -911.28136 -914.35283 -4.29594 3.85290 -2.43311
augment 346.40619 347.08273 349.52049 1.18968 2.07264 0.99103
Kinetic 20563.85136 20560.82820 20578.13756 17.58350 49.31288 -6.63925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4966862 -27.6223556 -37.5519824 1.8696766 -3.1418839 -6.1263640
in kB -7.3846157 -9.4889268 -12.8999863 0.6422778 -1.0793108 -2.1045496
external PRESSURE = -9.9245096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.290E+02 0.111E+02 0.178E+02 -.322E+02 -.116E+02 -.184E+02 0.315E+01 0.548E+00 0.587E+00 0.409E-03 0.920E-03 0.333E-04
0.381E+02 0.858E+02 0.559E+01 -.418E+02 -.928E+02 -.576E+01 0.368E+01 0.696E+01 0.173E+00 -.561E-03 0.193E-04 -.491E-03
0.805E+01 -.503E+01 -.235E+02 -.858E+01 0.388E+01 0.265E+02 0.534E+00 0.114E+01 -.296E+01 0.330E-03 0.156E-02 0.359E-02
-.421E+02 -.485E+02 -.395E+01 0.470E+02 0.540E+02 0.523E+01 -.492E+01 -.560E+01 -.129E+01 0.173E-02 0.239E-02 -.120E-02
-----------------------------------------------------------------------------------------------
0.127E+03 0.842E+02 0.162E+02 -.102E-11 0.419E-12 -.151E-13 -.127E+03 -.842E+02 -.162E+02 -.145E-01 0.144E-01 -.104E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16423 0.82794 15.93542 -0.007101 0.006610 -0.001840
3.83428 1.28087 7.95837 -0.000824 0.001280 -0.018340
1.10330 4.07378 1.94057 -0.005092 0.000791 -0.005681
4.31899 5.42450 5.02864 -0.004071 -0.007824 -0.013250
0.85203 1.43874 8.63774 -0.007662 -0.016637 0.000238
2.92046 1.27619 15.01444 0.001726 0.000266 -0.004875
0.12555 3.15125 11.11178 0.008494 -0.000873 0.005789
2.89644 3.39769 12.69498 0.001490 -0.002999 -0.002211
0.96305 6.20958 16.46110 0.013562 -0.002551 -0.013911
4.50085 7.31146 7.52900 0.005204 -0.008635 0.010389
1.39650 10.84215 2.37423 0.000499 0.016270 0.015019
4.36973 9.95525 2.62487 -0.003026 0.003983 0.016587
1.68895 6.49608 8.04489 -0.009111 -0.000301 -0.007588
3.53241 5.55405 14.80010 -0.007491 -0.008776 -0.018250
0.33312 12.00452 10.64825 -0.006317 -0.004662 -0.008595
4.24200 10.74948 12.89914 -0.005136 0.001429 -0.005192
1.65958 12.86328 16.75832 -0.008110 -0.002235 -0.000468
3.93144 14.28853 4.60632 -0.005660 0.017448 -0.011758
1.18200 15.71178 1.43349 0.005865 0.019967 0.005981
3.44190 0.21171 3.03863 0.003596 0.019738 0.008231
2.22585 12.63542 8.16519 0.002402 0.005864 -0.006032
4.26249 12.85086 15.16460 0.012315 -0.014333 0.007859
0.67167 16.10516 10.86566 0.003446 -0.003378 -0.003057
2.85919 15.24898 13.58523 -0.000343 -0.001928 0.011279
5.75380 1.06595 16.09962 -0.014264 -0.001365 0.005437
10.74211 0.17466 6.24849 -0.008394 -0.003607 -0.005076
8.00174 3.11652 0.31286 0.011765 -0.001434 -0.010813
10.72521 4.77160 2.95178 0.013840 -0.009629 0.014382
6.47336 0.25670 9.15201 -0.006293 0.013939 0.010852
9.42227 1.30033 13.41397 0.002131 0.004446 0.007440
8.15119 2.71294 8.21212 0.006066 0.007411 -0.005605
9.91667 5.03714 9.46432 -0.014889 0.004016 -0.017011
7.82877 5.00540 14.71442 0.013404 0.000225 -0.004501
11.84784 4.83455 5.90169 0.014430 -0.005107 0.031940
7.49776 7.59240 16.30924 0.005287 0.002885 0.004868
9.08314 9.76002 2.56922 0.007831 0.000607 0.000244
7.26285 8.12011 7.72966 0.005930 0.014298 0.011418
9.13680 6.05553 12.28124 0.008825 -0.012153 -0.023387
8.95276 10.91957 13.92996 0.002385 0.007610 -0.009613
10.31103 14.49517 16.72377 0.001788 0.003242 -0.004630
10.73003 12.70027 8.24468 0.002597 0.019062 -0.006923
7.36753 14.80572 3.38117 -0.010041 -0.000157 -0.010658
7.00042 12.24633 8.35139 -0.001756 -0.004551 0.007230
11.34902 11.81537 15.58789 0.020305 0.003263 -0.007461
6.87368 14.27227 10.85246 -0.003677 -0.011523 -0.005288
9.46157 15.08656 12.35115 -0.000503 -0.004532 0.008825
15.44951 0.83128 6.14049 -0.003425 0.012733 0.004799
13.53091 4.96211 1.74632 0.008972 -0.057382 0.029118
15.71090 5.29802 4.11225 0.021675 -0.022271 -0.029260
11.66796 0.94924 9.14829 0.003591 -0.005502 -0.007809
13.94470 1.11614 15.03213 -0.003632 -0.008818 0.004559
12.82746 3.77577 9.59903 -0.005870 0.008381 -0.008461
14.51611 4.95314 11.90575 -0.004362 -0.003688 0.002680
13.15407 6.50994 15.66038 -0.001556 0.019214 0.021388
0.07923 7.83430 5.73605 0.003227 -0.025630 -0.005571
12.06832 9.05479 3.10639 0.012453 -0.005449 0.005557
16.41390 10.72023 4.89548 -0.023737 0.000870 0.002802
14.68682 8.74072 7.80278 0.006941 -0.006465 -0.018464
14.93517 7.62770 13.17795 0.000508 -0.001765 0.008035
12.15221 8.11899 9.37782 0.017082 0.007825 -0.008496
15.04662 10.72394 12.57880 -0.000300 0.003066 0.008775
13.10753 11.23562 1.31177 -0.000513 0.014566 -0.005419
16.26622 13.33789 6.49186 -0.000835 0.000631 0.000959
13.41199 13.86183 2.81935 -0.014680 -0.000435 -0.000051
16.00475 15.24114 3.95816 -0.012662 -0.002774 0.014766
13.70595 12.35977 7.63606 0.000955 0.004504 -0.002343
15.88099 12.47970 15.01530 -0.000866 -0.001616 0.010955
12.18279 15.32146 11.05262 -0.003904 -0.000202 0.009290
13.83082 14.59746 15.03138 0.007929 0.010314 -0.007217
0.14784 16.62856 0.57670 -0.002656 -0.010949 0.007756
4.55766 2.69232 7.46673 -0.010336 -0.001982 0.004312
4.78219 6.10348 6.45445 0.006047 -0.001535 -0.004675
3.06192 6.27232 4.38423 0.000104 0.008930 -0.003457
2.47782 1.68570 8.76587 0.020215 -0.004110 -0.011640
0.52059 16.66833 9.30096 -0.003512 0.007313 0.001081
2.91403 2.00381 13.55983 -0.008970 0.012287 0.000532
0.11400 2.60878 9.56364 -0.005061 -0.002247 -0.007797
2.65806 4.62443 13.75251 0.001407 0.016143 0.020997
1.62525 3.41696 11.65435 -0.007008 -0.004930 0.000182
1.58684 1.69168 15.85680 0.008424 0.004495 0.001299
0.93897 5.55603 1.20474 -0.001955 -0.011136 0.025849
2.96384 10.85061 2.74896 -0.010605 -0.003407 -0.005857
3.23312 6.92906 8.47619 -0.013065 -0.000501 -0.001195
1.36374 7.16522 6.53259 0.021945 -0.003126 0.019141
4.59308 11.47366 14.33224 -0.006310 0.005314 0.009147
5.45089 9.71039 12.46805 0.003675 0.004891 -0.001370
2.48892 6.25749 15.84241 0.003295 0.003296 -0.008758
1.08854 11.79391 1.08267 0.004125 -0.005054 0.005917
4.21341 15.55750 3.57897 -0.006232 0.001397 -0.002757
1.55409 14.35531 0.63661 -0.004452 0.001323 -0.001787
3.57128 0.25103 6.71824 -0.010275 0.012172 0.008371
2.46417 0.81501 4.25563 0.016566 0.002902 -0.001449
2.55488 16.56570 1.70875 -0.003525 -0.005905 -0.007231
3.51133 13.85403 14.11608 -0.005953 0.005702 -0.001147
2.95583 16.34319 14.81516 0.006648 -0.004134 -0.008227
5.58427 13.98669 11.83050 -0.000589 0.000818 0.010255
3.67472 15.78771 12.28343 0.004102 -0.003196 0.002772
3.20400 12.51035 16.38649 -0.003126 0.010504 -0.001382
0.77429 12.77219 15.38873 -0.005567 0.008450 -0.006364
5.75490 0.13800 0.72182 0.003332 0.007675 0.003906
6.75805 2.31857 16.36319 -0.002718 -0.002905 0.005214
11.30965 4.35659 4.42476 -0.024638 0.008164 -0.002312
11.96782 5.37786 2.05256 0.000983 0.020791 -0.008476
9.41473 15.97101 6.78053 0.001057 -0.001383 0.019168
4.86699 0.56654 8.98446 -0.018699 -0.000282 -0.015687
6.68852 15.77255 10.27638 0.008044 -0.008278 -0.002637
9.66874 5.07928 11.07660 -0.000897 0.006601 -0.006575
11.40374 4.42196 9.18532 -0.001489 -0.006298 0.024881
8.77626 4.12018 8.76703 0.006648 0.020029 0.005464
4.24581 1.72865 15.88731 0.006255 -0.005615 0.004222
8.45964 4.31897 16.06571 -0.003215 0.003686 0.002275
7.29377 6.50640 15.06597 -0.006022 -0.001021 0.003199
10.50534 8.93038 2.64069 -0.014222 0.005815 -0.011287
9.31027 11.22468 1.84488 -0.011154 -0.008706 -0.012612
5.86112 7.53672 8.41425 -0.002797 0.007700 0.008053
7.15402 2.99208 6.94106 -0.009805 -0.001748 0.002945
8.36311 8.48149 8.91484 -0.010046 0.004099 -0.003451
10.27687 10.78738 14.91942 -0.006079 -0.006163 0.004677
9.34717 11.52826 12.44990 0.005505 -0.006384 0.007476
9.04364 5.10927 13.62428 -0.001434 -0.000945 0.013460
4.63938 4.66929 15.62524 0.001808 -0.001515 0.000740
8.93701 15.34658 16.31945 0.000137 0.000571 -0.015185
12.95115 13.05907 4.16838 -0.011128 -0.004597 0.010491
7.33335 15.53368 1.84706 -0.005651 0.003522 -0.004692
9.83631 14.03003 8.51475 0.011866 -0.025652 0.013026
6.97812 13.12555 6.96239 -0.007949 0.004039 0.003232
5.69693 11.24084 8.50380 -0.005222 -0.004062 -0.001033
12.76549 11.82955 14.80451 0.002089 -0.005623 -0.000432
6.94144 13.14386 9.70647 0.005027 -0.009208 -0.020826
9.03706 16.65803 12.48538 -0.007237 0.000294 -0.005594
10.63424 14.85723 11.25619 0.005678 -0.006766 -0.006699
8.19782 14.18469 11.79990 0.005100 0.000795 0.002581
10.61542 13.27479 15.66644 -0.006369 0.001309 0.006474
12.22244 14.89671 2.35496 0.009552 0.002609 -0.007934
13.63935 3.37776 1.31147 0.011619 -0.010241 -0.001850
14.39834 5.19075 3.12560 -0.017733 0.018332 -0.014216
11.49895 0.91404 7.52806 -0.003202 -0.012910 -0.002978
12.30561 16.22355 9.69144 0.006462 0.007162 -0.004960
13.95310 1.46532 13.38757 -0.002008 -0.000923 -0.002388
12.70366 2.14517 9.59327 0.012339 0.008606 0.020678
14.38101 6.58485 11.99753 -0.011411 0.001670 0.019627
15.92473 4.53301 11.13704 -0.003646 0.004430 -0.002841
13.26851 4.29225 11.09042 -0.013218 0.006371 0.004495
12.52415 1.57197 15.66647 -0.005208 0.001104 -0.009737
10.01039 0.80895 14.89215 -0.002673 -0.001166 0.001214
0.51486 9.39015 5.44051 0.020916 0.035911 -0.004657
16.36587 11.72528 6.17096 0.000106 0.002069 -0.019545
0.53226 11.41062 3.65091 -0.004284 -0.003118 -0.002696
15.46305 7.75565 6.73399 -0.012203 0.001692 0.006766
10.87014 6.05490 6.40401 -0.037286 0.006737 0.009243
13.94154 4.25568 8.49267 0.004363 0.001013 -0.000188
14.54750 9.18393 12.78392 0.005230 -0.007022 0.001200
13.61785 7.85925 8.66630 -0.005035 0.002765 0.009985
15.83997 11.26267 13.91393 0.001718 -0.013245 -0.020660
16.06074 10.80117 11.30488 0.001613 -0.003800 0.015636
13.68252 11.61875 12.34782 -0.001064 0.002870 0.010733
14.21421 7.23894 14.57962 -0.003411 -0.000594 -0.017751
12.59701 10.60334 2.75775 -0.011826 -0.007284 0.006336
16.32923 14.09374 5.04816 -0.004214 0.019959 -0.018754
13.70566 12.72398 1.66675 -0.002901 -0.001476 -0.001350
15.84099 16.67146 4.72120 0.005086 -0.025287 0.006744
0.57449 15.38536 2.91495 -0.006890 -0.004642 -0.002084
14.71408 14.80462 3.07467 -0.000834 -0.007370 0.007593
14.79084 13.51287 7.20397 -0.023659 0.012173 0.000087
12.38702 13.05062 8.35964 0.002835 -0.006597 0.004552
11.07565 8.25534 8.10658 0.005588 0.002208 0.004608
15.17852 13.83541 14.42100 -0.000477 0.002223 -0.008813
13.09303 13.95270 10.84895 -0.009034 0.001466 -0.009998
14.18885 16.18489 15.20058 0.003219 -0.000475 -0.006953
12.55067 16.13277 12.39792 0.009967 -0.004353 -0.000436
11.73777 11.36813 0.37173 0.000720 -0.000255 0.003852
2.91522 3.62150 1.93095 0.029887 -0.004299 -0.009369
5.72000 5.27190 3.83944 0.007008 0.000637 -0.001859
0.40137 1.47144 6.83830 0.005429 -0.003171 -0.006420
4.44874 3.53532 11.70329 0.000541 0.004149 -0.008317
15.38300 1.96108 15.84192 0.002372 -0.002713 -0.003330
4.00927 8.37476 1.69342 0.004245 -0.007340 -0.004788
0.33224 7.95043 16.59562 0.002793 0.003733 -0.003247
4.87562 9.55270 4.37040 -0.003671 -0.004636 0.000105
5.58322 11.08425 1.78389 0.001863 -0.001025 -0.000347
1.61786 4.67637 7.75275 0.000177 0.000100 0.003793
4.38239 6.85901 13.79733 0.003996 0.007094 -0.002110
0.62202 7.07601 9.43756 -0.000008 0.005792 0.002731
2.57320 9.95711 13.00895 -0.010311 -0.003382 0.008191
0.09857 7.47786 13.21475 0.003829 -0.002366 0.005568
3.02637 11.73466 6.71459 0.005744 0.000223 -0.010890
0.95365 13.90220 7.57595 0.003686 -0.015105 0.001180
1.38539 11.34613 9.27141 -0.000739 -0.005636 0.001615
3.53409 13.58565 9.10799 -0.000092 -0.000895 0.008614
10.15543 1.35749 4.94384 -0.006871 0.006665 -0.009901
9.33676 5.98164 3.08874 -0.019823 0.002175 0.003068
10.70771 2.36664 12.64795 0.001577 -0.000294 -0.003798
7.34586 1.81239 9.63476 -0.002906 -0.007306 -0.005372
6.22700 0.09349 14.60905 -0.001801 -0.001733 -0.005941
8.39633 10.02088 4.26785 -0.005912 0.003190 0.010893
10.44401 11.92687 6.57801 -0.002951 -0.008069 -0.010624
7.94563 6.92183 6.51609 0.000758 -0.001723 -0.010613
7.98878 9.20610 10.11277 -0.007159 0.000653 0.003934
10.28931 7.46439 12.61137 0.017217 0.012535 0.002419
12.11077 9.63633 10.42996 0.000700 0.004001 0.004005
6.79103 0.15480 1.67867 -0.002775 0.001730 0.000193
6.51039 9.11113 15.88891 -0.007834 0.010690 0.000585
9.01207 14.05157 3.74053 0.005289 -0.006873 -0.002339
11.88726 15.57672 5.57109 0.001592 -0.004053 -0.004187
5.82501 13.54273 15.85284 0.005003 0.004960 0.011674
13.05506 2.26290 1.98538 0.003069 0.011055 -0.010019
14.28860 2.17768 5.60320 -0.006505 0.001490 -0.004832
16.36517 7.05322 4.11330 -0.006586 -0.012491 -0.013143
0.40826 4.11631 3.67462 -0.013794 -0.001523 0.017963
14.68112 16.50132 7.48420 0.001459 -0.003992 0.011701
14.21017 5.96637 0.35338 0.000850 0.014874 0.001643
11.88256 7.78294 16.14037 -0.016118 0.012536 0.012374
12.31744 8.72641 4.89671 -0.010305 -0.004457 0.010938
12.30665 5.03451 14.90048 -0.015417 -0.018950 -0.002651
15.65831 15.84354 11.55324 -0.010638 -0.000436 -0.001189
14.38039 10.10494 0.59239 0.006108 -0.006482 0.001439
3.82485 4.04224 5.37506 0.000308 -0.001577 0.008504
1.42521 0.44859 11.64259 0.008838 0.007163 0.007293
10.26163 3.50348 2.32090 -0.004782 0.001406 -0.021542
6.95725 16.38548 7.84592 -0.000575 -0.000672 -0.008182
6.74077 4.20368 14.13265 -0.001879 0.001144 -0.003079
8.95026 7.89788 16.42492 0.010376 0.000690 0.002489
6.88279 9.39620 7.04078 0.002865 -0.004426 -0.003605
6.31095 13.75527 3.43052 0.003898 0.007550 -0.002749
8.25459 11.48062 8.30326 -0.004912 0.006393 -0.004101
9.82509 14.52523 13.65920 0.001986 0.000378 0.013581
14.56173 4.36975 13.26062 0.001617 0.007597 0.003877
15.67457 9.36280 8.71513 -0.000264 0.006773 -0.002784
4.09492 3.25463 6.81068 0.002066 -0.002850 0.007658
4.42953 15.19840 12.01912 -0.010498 0.005340 -0.008948
8.57302 16.42947 6.95859 0.002898 -0.002581 0.000309
10.12417 11.30247 1.29905 -0.000626 -0.003177 -0.000033
6.17987 2.93214 7.12099 0.005097 0.005042 -0.009335
4.46512 3.73568 15.85845 -0.002058 -0.002221 -0.000529
12.78999 12.10691 3.98678 -0.003138 0.008294 -0.004173
9.66229 14.70953 7.80782 0.001981 0.004194 -0.007060
12.87630 11.77369 13.81527 0.005097 -0.001646 0.006919
14.80943 1.73007 13.00340 0.001788 0.008163 -0.002434
11.12920 6.76953 7.03404 -0.018883 -0.015809 -0.007362
14.86315 4.01649 8.69606 -0.006191 0.013562 0.000689
0.19046 16.56600 14.78789 0.000245 -0.000902 -0.001251
16.14874 2.14643 11.98690 -0.010309 -0.000737 0.005733
0.16135 5.32619 15.56400 0.006990 0.004903 -0.006770
0.92085 9.48009 2.07300 0.002637 -0.005226 -0.001093
16.08381 13.05533 10.14124 -0.003211 0.007479 0.003293
4.27686 11.77747 11.80916 -0.000783 -0.004780 0.007510
2.56512 14.41475 5.16988 0.001135 -0.001992 0.008271
1.52108 0.56128 4.22428 -0.009245 0.002612 -0.001276
1.43445 14.83790 10.78531 -0.000396 0.002532 -0.001147
9.15049 2.19807 0.51685 -0.004351 -0.001461 0.004948
9.26455 1.91102 7.67193 0.001563 0.004671 -0.004930
7.03393 6.94998 0.81335 0.003237 -0.003279 0.001322
8.16075 8.91563 1.75786 -0.000513 0.003077 0.000940
7.75860 6.52433 11.93312 -0.001229 0.001565 0.005954
8.49243 9.52822 13.73663 0.001460 -0.004859 -0.001295
11.42075 15.47578 16.59853 0.000582 0.001074 0.000993
8.25773 15.30133 0.27795 -0.002373 -0.000241 0.005721
7.03262 15.89257 4.35014 -0.000890 -0.000169 0.003395
10.35623 1.18280 9.78518 -0.007981 -0.001292 0.016264
15.21002 12.10613 16.25783 0.005074 0.005251 -0.000988
12.69390 14.42242 14.11812 -0.004542 0.001098 -0.000324
3.50627 4.51693 1.69311 0.009164 0.010358 -0.010561
5.40737 4.74172 2.92973 0.005418 -0.001494 0.002537
5.33870 3.55348 12.34946 -0.004537 0.004185 0.006078
0.05302 8.15885 0.87163 -0.003720 0.000298 -0.007649
6.59127 10.66032 1.71024 0.001809 -0.005050 -0.003122
0.57225 4.35688 7.65216 0.000053 0.014157 -0.005327
5.19768 6.41878 13.20663 0.009404 0.005459 -0.002565
0.68272 8.16272 9.58248 0.004821 0.006382 -0.000745
0.48376 7.72771 12.21661 0.005099 -0.000817 0.003348
2.39743 11.71545 5.81595 0.006567 -0.001770 -0.004126
4.04024 14.29780 8.43626 -0.011313 -0.012968 0.006428
9.35130 2.02304 5.28707 0.003679 -0.007156 0.003202
8.49708 5.48630 3.59380 -0.018175 -0.012467 -0.002782
6.22201 0.73079 13.71505 0.003396 -0.010908 -0.015378
10.72225 10.86288 6.60221 0.000736 -0.002204 -0.002397
11.08433 9.96254 10.64771 0.000433 0.009402 0.003779
7.61761 0.81054 1.35447 -0.004720 0.008162 0.002055
6.92466 10.00124 16.37821 0.013896 -0.002724 0.000420
12.23576 14.88708 6.35002 -0.000951 -0.008084 0.001988
6.35894 12.79221 16.44992 -0.002377 -0.008958 -0.001018
15.37350 15.78344 7.92977 -0.002453 -0.005547 0.003381
11.22200 7.38524 0.16029 0.012201 -0.001546 -0.013983
11.40849 4.79701 15.49107 -0.001987 0.006234 0.003938
15.04995 0.05519 11.34905 0.006596 0.000854 0.001937
14.21215 9.09046 0.97535 -0.009814 -0.005411 0.008753
3.13595 2.85402 1.17830 0.009163 -0.007107 -0.012327
6.11961 6.25098 3.54083 0.004367 0.000197 -0.001606
4.45348 4.43851 11.07604 -0.004020 0.008316 -0.001033
16.12461 8.10655 15.97243 -0.002210 0.008550 0.002394
5.22835 11.30546 0.77141 0.000599 0.007519 0.002466
2.13331 4.42237 6.81577 0.000754 -0.007537 -0.002573
4.79882 7.64360 14.44055 0.003298 -0.003659 -0.003848
16.24841 6.78548 9.34116 -0.000061 -0.001290 -0.008109
0.42824 6.45834 13.45930 -0.003476 -0.004613 -0.006508
3.24304 10.69015 6.98117 -0.009015 0.010533 -0.001329
4.28216 12.88828 9.50128 -0.001943 0.003621 0.004701
10.96358 1.98819 4.55376 -0.003293 0.009357 0.011354
8.99389 6.32606 2.10339 -0.000547 -0.011074 -0.001589
5.52582 15.95010 14.44097 -0.003771 -0.005874 -0.006188
11.02303 12.42645 5.78862 0.003386 -0.001686 -0.000382
12.61923 10.48179 9.94647 0.009720 -0.002161 0.000263
6.38901 0.51940 2.63843 0.005838 -0.011881 -0.002320
6.54136 9.28971 14.80681 0.000638 0.001909 0.004435
11.38946 14.98572 4.79701 -0.004660 0.000242 0.012201
5.62482 14.40661 16.50148 0.002219 0.002800 -0.000008
13.76178 15.98155 7.21632 -0.008391 0.001909 -0.003946
11.26020 8.06430 15.28091 0.013767 -0.015604 0.007964
12.92904 4.13232 14.89355 0.017378 -0.008972 0.003844
15.16566 14.99134 11.06935 0.002743 -0.009610 0.005811
14.34768 10.06831 16.26154 -0.000459 -0.002288 -0.002785
3.23167 3.24414 2.91213 0.007990 0.002439 -0.005135
6.52325 4.69118 4.31792 -0.001045 -0.000406 -0.004066
4.51919 2.65831 11.04382 -0.003944 -0.008636 -0.004484
1.09994 8.67923 16.30074 0.004206 0.005085 -0.004668
5.65144 12.03524 2.33103 0.001422 -0.000244 -0.001001
2.08178 4.11331 8.57037 0.001803 -0.001292 -0.012066
3.63894 7.29266 13.11292 0.006553 0.006421 0.001248
1.00953 6.58925 10.34534 0.001018 -0.003508 0.006980
0.54781 8.17422 13.93155 0.001479 -0.006355 -0.006063
3.98872 12.19932 6.45302 -0.005549 -0.003677 -0.003189
3.11403 14.16763 9.93892 0.006480 -0.002930 -0.004165
9.76527 0.75325 4.10860 -0.000213 0.010074 -0.001249
9.62511 6.85634 3.68283 0.011657 -0.013404 -0.000751
7.22610 16.33527 14.72608 0.008559 0.002233 0.004892
9.37990 11.99905 6.32369 -0.006493 0.003666 -0.000287
12.60866 9.45333 11.38923 0.008834 -0.004935 -0.004969
5.46045 9.02546 16.19479 -0.002919 -0.003859 0.001315
12.77037 16.03922 5.11043 0.003575 0.002241 0.000362
6.49222 13.85532 15.03828 -0.001086 -0.003119 0.007065
14.43942 0.54772 8.27684 -0.007898 0.006849 0.004867
12.33599 8.70467 16.52018 0.003714 -0.010399 -0.007363
11.97266 5.23218 13.87347 -0.008654 0.003177 -0.010241
15.67686 15.65606 12.63480 -0.004653 -0.000967 -0.001176
15.38555 10.42038 0.89755 0.005878 0.011170 0.002664
7.52550 3.68637 1.60020 -0.000554 0.005612 0.015279
8.13931 2.03190 13.59208 -0.001472 -0.004026 -0.000537
12.85430 8.10144 2.28513 -0.009402 0.002508 -0.010883
13.97124 9.75860 7.00755 -0.003281 0.001425 -0.001991
1.15515 0.76537 6.44711 0.000820 0.000322 -0.008084
15.67291 2.85795 15.26968 -0.000605 0.002617 -0.003580
3.32377 7.73720 2.27124 -0.013583 -0.002947 -0.005333
5.69624 8.82282 4.40407 -0.001332 0.001098 0.000535
2.29766 9.42933 12.08532 0.003643 -0.006535 0.003603
0.52702 14.38176 8.46714 -0.001116 0.012563 0.008209
0.74849 10.72922 8.61480 -0.002142 -0.001274 0.001056
10.31005 2.83781 11.74113 0.001506 0.004054 0.005761
8.14314 1.56467 10.35418 0.008507 -0.006786 0.007388
8.04092 9.06837 4.68280 -0.001023 0.004847 0.006660
7.27715 6.91795 5.64329 -0.001268 -0.006053 -0.007672
10.20622 8.25491 11.85656 -0.000244 0.003645 -0.004956
9.15491 13.10412 3.20318 -0.007087 -0.004418 0.000575
12.49295 15.59874 1.73879 -0.005899 -0.007602 0.022773
14.13880 2.91369 6.40553 0.005884 0.004544 -0.012515
15.56903 7.69660 3.69605 0.000892 0.001616 -0.015182
1.22367 4.35703 4.37800 0.028203 -0.012893 0.000049
15.03320 5.36598 16.69433 0.004903 0.000650 0.005776
11.78695 7.81065 5.18897 -0.008286 -0.010726 0.006134
0.66449 2.45039 6.41113 0.003433 -0.001536 -0.010968
15.07739 2.32684 0.07076 0.005245 0.003431 0.010110
4.93107 7.79492 1.53379 0.001617 -0.004002 -0.005227
4.01241 9.11899 4.89056 0.002363 -0.009846 -0.000353
2.55404 9.23710 13.83928 0.004614 -0.005935 -0.003478
1.51849 14.69084 7.05375 -0.001512 0.004658 0.005780
2.17047 10.68611 9.67816 0.000125 -0.005136 0.001191
10.97348 3.17632 13.34027 -0.006023 -0.002338 -0.001409
6.64052 2.48408 10.14935 -0.013228 -0.003496 0.000768
9.17484 10.41128 4.93493 -0.001238 0.005048 -0.004356
7.96710 5.90174 6.92370 0.003902 0.004070 -0.000607
10.03987 7.90904 13.58378 0.001700 0.011897 -0.006209
9.83966 14.72458 3.48324 -0.004791 0.002606 0.002245
12.11088 1.98468 1.49425 0.004444 0.007748 0.012946
14.64234 2.69960 4.70603 0.001995 0.007327 0.004004
0.54393 7.13562 3.42922 0.011649 0.009913 -0.013725
0.08416 3.08608 3.90091 0.015953 0.000937 -0.000862
14.67589 6.85898 0.79882 0.014844 0.011163 -0.002370
13.38634 8.57259 5.09833 -0.008253 -0.003527 -0.003068
10.09746 13.91916 1.29613 -0.003190 -0.005085 0.009173
13.75067 1.41049 1.91580 0.019811 0.007989 0.019202
11.64190 1.23932 15.35657 0.004266 -0.004253 0.002879
15.26313 4.97557 5.49369 0.000180 -0.009481 0.026683
13.30694 1.74064 5.37257 0.002879 0.006095 -0.002737
15.04325 10.36461 4.45787 0.012805 0.009028 0.005160
11.96412 9.54314 5.53795 -0.008935 0.004956 0.004365
1.16887 12.59087 11.73758 -0.008541 -0.006229 0.001788
1.80525 10.71608 13.21629 0.000700 0.005138 0.000008
9.78590 6.37242 8.89953 0.000054 0.009391 0.005764
11.61833 1.81231 12.40020 0.001670 -0.002531 0.003802
12.87337 2.47307 3.05103 -0.000052 -0.007897 -0.012110
9.51480 0.14033 15.42757 0.003788 -0.001157 -0.004692
5.34723 8.77596 12.72074 0.003891 0.000885 0.002151
7.00679 9.68765 10.00746 0.003763 -0.011148 -0.003305
8.95133 12.38461 12.18554 0.002689 -0.002074 0.000622
5.65358 10.53011 7.83797 0.001892 0.002020 -0.000085
8.74607 9.97494 10.31347 -0.004568 -0.011999 0.011813
7.93749 8.50469 10.95527 0.003168 0.005989 -0.009342
7.92881 11.77772 14.58114 -0.003611 0.002199 0.008389
11.33453 7.12867 12.63921 0.009067 -0.011741 -0.002906
4.19080 8.57210 6.82714 0.000160 0.010598 -0.001523
3.55933 8.55924 0.70735 -0.009338 -0.003959 -0.011743
11.71228 3.62056 6.73908 -0.003531 0.021646 -0.019896
8.95663 7.16566 6.17392 0.006724 0.000755 -0.002297
10.44298 11.79278 9.38010 0.006981 0.006461 -0.001392
9.04127 13.85856 4.82358 0.003166 -0.007888 -0.007653
13.24518 5.31942 5.81403 0.003242 -0.013346 0.001496
7.55974 10.73198 4.27079 0.000603 0.000444 -0.004879
5.18932 10.44957 4.92301 -0.000756 -0.013378 0.006186
4.07014 13.01011 3.87346 0.000617 -0.004202 -0.001497
4.43859 1.25460 2.78315 -0.003085 -0.005886 0.006310
3.17714 0.56093 5.86494 -0.001420 -0.001227 0.011278
14.33427 11.49300 8.67054 0.006020 0.000832 -0.003157
10.13146 8.38912 8.37864 0.005074 0.003400 -0.013959
4.92470 14.36000 5.72040 0.000480 -0.006838 0.004885
6.16029 13.57616 6.67782 0.011697 -0.002009 0.006836
11.87811 6.89639 10.16825 -0.005153 -0.003591 0.004182
13.62374 12.46391 11.83346 0.001049 0.000388 -0.002040
13.25079 11.61086 6.44740 -0.001802 -0.004194 -0.006681
12.89372 13.56168 9.95561 0.008794 0.000395 0.009611
0.28495 3.08779 1.17933 0.019203 0.014362 -0.010013
2.42756 6.60033 5.06204 -0.002975 0.005440 -0.000613
1.42991 15.02826 13.28528 -0.003944 0.000804 -0.001644
5.14178 13.11213 11.79084 -0.002437 0.001732 0.002030
13.57272 14.08219 16.39354 -0.001780 -0.003377 0.019019
13.20339 0.18228 12.54087 0.000085 -0.007522 -0.006204
-----------------------------------------------------------------------------------
total drift: 0.098312 -0.010990 -0.080935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1245870491 eV
energy without entropy= -2429.1536936207 energy(sigma->0) = -2429.13428924
d Force = 0.6248913E-03[ 0.504E-03, 0.745E-03] d Energy = 0.9074603E-03-0.283E-03
d Force = 0.1181842E+00[ 0.118E+00, 0.118E+00] d Ewald = 0.1181848E+00-0.581E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4258330E-03 (-0.5230514E-01)
number of electron 1276.0000619 magnetization
augmentation part 63.0244367 magnetization
free energy = -0.242912415710E+04 energy without entropy= -0.242915338103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.6633756E-03 (-0.1196762E-02)
number of electron 1276.0000619 magnetization
augmentation part 63.0249751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
0.9331
free energy = -0.242912482047E+04 energy without entropy= -0.242915566627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1566927E-03 (-0.1158866E-03)
number of electron 1276.0000619 magnetization
augmentation part 63.0244267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
1.0857 1.0857
free energy = -0.242912466378E+04 energy without entropy= -0.242915653669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1150710E-03 (-0.3534691E-04)
number of electron 1276.0000619 magnetization
augmentation part 63.0249452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
1.7372 1.0602 0.6341
free energy = -0.242912454871E+04 energy without entropy= -0.242915748931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1122937E-03 (-0.3025549E-04)
number of electron 1276.0000619 magnetization
augmentation part 63.0241831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.3092 0.8691 0.8691 0.4408
free energy = -0.242912443641E+04 energy without entropy= -0.242915844242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.8224534E-04 (-0.1582003E-04)
number of electron 1276.0000619 magnetization
augmentation part 63.0243062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.3173 0.9310 0.9310 0.7265 0.4922
free energy = -0.242912435417E+04 energy without entropy= -0.242915973462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.3736862E-04 (-0.1092308E-04)
number of electron 1276.0000619 magnetization
augmentation part 63.0244769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
2.3238 0.9804 0.9804 0.5250 0.5250 0.4077
free energy = -0.242912431680E+04 energy without entropy= -0.242916049063E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.7762690E-05 (-0.1447886E-05)
number of electron 1276.0000619 magnetization
augmentation part 63.0244769 magnetization
free energy = -0.242912430904E+04 energy without entropy= -0.242916062555E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4305 2 -89.2073 3 -87.7273 4 -88.6403 5 -88.9683
6 -89.3020 7 -89.3013 8 -88.9014 9 -88.1742 10 -88.9206
11 -88.7818 12 -87.5306 13 -88.5694 14 -88.5605 15 -87.9695
16 -88.4470 17 -89.3439 18 -88.3326 19 -89.4771 20 -89.0755
21 -87.2528 22 -88.6919 23 -87.7387 24 -88.5006 25 -88.9794
26 -88.1368 27 -88.5746 28 -88.0302 29 -88.6967 30 -88.0937
31 -88.1041 32 -88.6262 33 -88.5765 34 -87.8094 35 -87.7688
36 -88.1159 37 -88.4883 38 -88.2644 39 -88.2340 40 -88.4170
41 -88.0425 42 -88.0783 43 -88.7102 44 -89.1556 45 -89.3346
46 -88.6482 47 -87.8652 48 -88.3926 49 -87.8691 50 -88.7484
51 -88.4531 52 -89.1939 53 -89.0168 54 -87.5290 55 -89.0120
56 -88.3439 57 -88.9528 58 -88.4402 59 -88.7633 60 -88.1638
61 -89.2498 62 -89.0340 63 -88.8313 64 -89.1461 65 -89.4191
66 -88.5221 67 -88.6981 68 -88.7790 69 -88.0887 70 -75.1630
71 -75.5563 72 -75.2960 73 -75.0668 74 -75.1357 75 -74.8333
76 -75.1593 77 -75.4615 78 -74.9760 79 -75.3834 80 -75.0222
81 -74.6903 82 -74.7571 83 -75.1861 84 -75.4408 85 -74.9405
86 -75.0447 87 -74.8271 88 -75.2315 89 -75.3067 90 -75.3450
91 -75.0130 92 -75.7039 93 -75.3023 94 -74.9709 95 -75.0981
96 -75.3596 97 -74.3250 98 -75.0424 99 -75.0920 100 -75.4061
101 -75.2305 102 -74.6176 103 -74.6595 104 -75.1893 105 -75.2286
106 -75.3034 107 -74.9092 108 -75.1367 109 -74.8935 110 -75.4423
111 -75.0914 112 -74.7664 113 -74.8828 114 -74.6108 115 -75.1793
116 -74.4831 117 -75.3957 118 -75.0212 119 -74.7496 120 -74.8078
121 -74.7546 122 -75.1980 123 -74.9339 124 -75.5357 125 -74.2581
126 -75.1078 127 -75.0171 128 -74.8449 129 -75.2726 130 -74.9244
131 -74.7605 132 -75.2822 133 -75.1158 134 -75.1504 135 -74.6618
136 -74.6934 137 -74.8635 138 -74.9143 139 -75.1908 140 -75.0845
141 -75.0893 142 -75.4029 143 -75.2108 144 -74.3661 145 -74.9224
146 -75.2226 147 -75.1966 148 -75.2095 149 -75.2120 150 -74.4219
151 -75.0539 152 -75.1247 153 -74.9927 154 -75.1467 155 -75.0046
156 -75.1777 157 -74.6514 158 -75.2415 159 -75.2009 160 -75.1850
161 -75.0938 162 -75.4369 163 -75.3277 164 -75.0201 165 -75.2106
166 -74.9169 167 -74.8577 168 -74.9296 169 -74.7576 170 -74.5863
171 -75.4201 172 -52.2857 173 -52.7771 174 -52.6481 175 -52.6355
176 -52.3513 177 -52.2013 178 -52.3660 179 -52.2680 180 -52.1392
181 -52.6955 182 -52.6812 183 -52.6312 184 -52.6628 185 -52.4902
186 -52.3012 187 -52.2773 188 -52.4162 189 -52.0682 190 -52.3071
191 -52.2386 192 -52.0014 193 -52.5097 194 -52.5467 195 -52.4092
196 -52.3785 197 -52.3862 198 -54.0100 199 -52.4225 200 -52.2459
201 -55.8196 202 -52.3432 203 -52.3089 204 -52.1763 205 -52.3368
206 -53.8522 207 -52.2642 208 -52.5901 209 -52.4104 210 -52.0047
211 -52.1966 212 -51.9361 213 -52.4385 214 -51.9479 215 -52.2118
216 -52.6144 217 -35.5258 218 -34.8351 219 -34.6971 220 -35.3110
221 -35.0069 222 -34.7191 223 -35.2081 224 -35.1389 225 -35.2265
226 -35.0015 227 -35.2861 228 -35.0993 229 -39.5460 230 -38.0344
231 -39.2975 232 -38.5846 233 -38.1899 234 -38.8277 235 -38.9156
236 -37.8488 237 -38.3353 238 -39.4067 239 -38.2415 240 -39.3256
241 -34.8045 242 -35.8289 243 -34.7983 244 -35.2458 245 -34.9331
246 -35.4145 247 -35.2982 248 -39.7398 249 -34.8972 250 -35.1426
251 -34.9136 252 -34.8058 253 -34.8717 254 -34.9050 255 -34.9558
256 -35.1611 257 -38.8529 258 -35.0974 259 -35.0972 260 -35.0244
261 -34.6650 262 -36.1383 263 -36.5431 264 -36.4289 265 -36.2683
266 -36.1119 267 -36.6543 268 -36.4886 269 -36.4549 270 -36.3598
271 -36.0784 272 -35.9880 273 -36.0616 274 -36.1525 275 -36.3235
276 -36.3242 277 -36.1368 278 -37.0624 279 -36.1934 280 -36.1006
281 -36.1721 282 -35.8688 283 -35.7489 284 -35.7452 285 -36.2504
286 -36.5005 287 -36.0758 288 -36.5938 289 -36.4117 290 -36.2088
291 -36.0453 292 -36.7543 293 -36.5684 294 -36.3927 295 -36.3293
296 -36.0986 297 -35.9241 298 -36.0643 299 -36.0669 300 -36.3827
301 -36.1944 302 -36.1860 303 -36.9212 304 -36.1635 305 -36.0021
306 -36.0941 307 -35.8565 308 -35.8142 309 -35.7311 310 -35.9789
311 -36.3433 312 -36.2266 313 -36.5435 314 -36.3907 315 -36.2758
316 -36.0068 317 -36.4938 318 -36.5834 319 -36.4801 320 -36.3707
321 -36.2344 322 -35.8721 323 -36.2177 324 -36.0842 325 -36.3938
326 -36.2189 327 -35.9953 328 -36.2209 329 -36.1894 330 -36.1489
331 -36.0229 332 -35.9216 333 -35.9004 334 -36.0362 335 -36.4391
336 -35.1542 337 -34.7443 338 -34.9959 339 -35.1622 340 -36.9047
341 -36.5349 342 -35.9229 343 -36.2414 344 -36.5175 345 -36.3684
346 -36.4160 347 -35.9358 348 -36.5826 349 -36.3462 350 -36.3984
351 -36.3333 352 -35.9532 353 -39.4416 354 -36.0097 355 -36.7875
356 -36.5245 357 -36.3530 358 -36.2317 359 -36.7300 360 -36.2540
361 -36.0663 362 -36.1179 363 -36.5535 364 -36.3831 365 -36.4637
366 -35.8112 367 -36.6174 368 -36.2901 369 -36.0690 370 -36.2756
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
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0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.260 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.705 -4.719 0.071 1.210 1.121 -0.039 -0.511 -0.464
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0.071 -0.061 4.506 -0.623 0.284 -1.311 0.326 -0.197
1.210 -0.948 -0.623 4.702 -0.044 0.326 -1.417 0.022
1.121 -0.835 0.284 -0.044 4.872 -0.197 0.021 -1.481
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-0.511 0.363 0.326 -1.417 0.021 -0.142 0.444 -0.011
-0.464 0.314 -0.197 0.022 -1.481 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.99455 -9194.67851 -8234.53478 -594.06968 -253.03814 -631.23880
Hartree 10528.52130 10755.14437 11581.87338 -383.00035 -142.26386 -556.95259
E(xc) -5347.67601 -5348.36869 -5348.54260 -0.27222 -0.91470 -0.31071
Local -17251.58643-17432.95752-19246.42112 964.70934 337.72321 1190.28159
n-local -909.44131 -911.20509 -914.41331 -4.32189 3.81493 -2.51455
augment 346.39026 347.07022 349.53666 1.19005 2.07841 0.99481
Kinetic 20563.75472 20560.80659 20578.41108 17.51861 49.43824 -6.48822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4176396 -27.5742418 -37.4763139 1.7538520 -3.1619109 -6.2284623
in kB -7.3574613 -9.4723985 -12.8739924 0.6024893 -1.0861905 -2.1396228
external PRESSURE = -9.9012841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.843E+02 0.160E+02 0.247E-11 -.225E-11 -.515E-13 -.127E+03 -.843E+02 -.161E+02 -.100E-01 0.520E-02 -.476E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16426 0.82808 15.93572 -0.012575 0.003214 -0.001019
3.83404 1.28095 7.95819 0.011816 -0.004196 -0.019285
1.10473 4.07360 1.93969 -0.010218 0.016331 -0.018597
4.31919 5.42480 5.02866 -0.001392 -0.005409 -0.009179
0.85191 1.43901 8.63805 -0.006903 -0.022636 0.001299
2.92027 1.27631 15.01461 0.012375 -0.009403 -0.007136
0.12516 3.15143 11.11173 0.012510 0.003447 0.016656
2.89585 3.39802 12.69532 0.007999 -0.002635 -0.002408
0.96344 6.20950 16.46132 0.010123 0.008474 -0.040378
4.50102 7.31184 7.52924 0.019047 -0.005385 0.015284
1.39595 10.84197 2.37400 0.021516 0.021252 0.024986
4.36916 9.95523 2.62503 0.013265 0.002942 0.015807
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16.24853 6.78578 9.34065 0.000266 -0.000654 -0.008011
0.42810 6.45771 13.45888 -0.002141 -0.007952 -0.005677
3.24231 10.69033 6.98131 -0.008550 0.012477 -0.000976
4.28135 12.88780 9.50160 -0.000276 0.001601 0.004737
10.96367 1.98909 4.55552 -0.006638 0.006433 0.011365
8.99329 6.32570 2.10379 0.002178 -0.013597 -0.004991
5.52631 15.94979 14.44143 -0.004409 -0.006429 -0.006130
11.02304 12.42612 5.78800 0.001825 -0.003122 0.002036
12.62050 10.48223 9.94669 0.009271 -0.000409 -0.000727
6.38851 0.51873 2.63862 0.007439 -0.011786 -0.004908
6.54151 9.29005 14.80707 0.000081 0.000960 0.006278
11.38900 14.98565 4.79756 -0.005411 -0.000093 0.011015
5.62505 14.40609 16.50207 0.001299 0.005482 0.001039
13.76109 15.98190 7.21637 -0.007872 0.002177 -0.004081
11.26039 8.06369 15.28094 0.006441 -0.010538 0.002283
12.92890 4.13223 14.89352 0.018638 -0.018747 0.000148
15.16604 14.99108 11.06958 -0.001162 -0.013817 0.003458
14.34767 10.06803 16.26199 -0.001749 -0.002248 -0.001439
3.23299 3.24454 2.91089 0.008888 0.001920 -0.004463
6.52320 4.69110 4.31800 0.000965 -0.000876 -0.003806
4.51840 2.65868 11.04419 -0.003015 -0.012679 -0.007340
1.10013 8.67910 16.30061 0.012248 0.010511 -0.008238
5.65173 12.03470 2.33150 0.002195 0.003244 0.000634
2.08127 4.11337 8.56995 0.001166 0.000941 -0.014393
3.63988 7.29342 13.11282 0.003161 0.006941 -0.000594
1.00959 6.58902 10.34485 0.000042 -0.001569 0.003166
0.54735 8.17344 13.93199 0.003280 -0.006606 -0.007126
3.98817 12.19970 6.45380 -0.006417 -0.004385 -0.002626
3.11379 14.16771 9.93905 0.006844 -0.006074 -0.007071
9.76585 0.75361 4.10917 0.002064 0.014859 0.002916
9.62390 6.85549 3.68256 0.018822 -0.009040 0.004396
7.22642 16.33511 14.72631 0.009252 0.001891 0.006197
9.37981 11.99950 6.32375 -0.005665 0.002035 -0.000782
12.60966 9.45406 11.38974 0.007534 -0.005425 -0.006265
5.46112 9.02540 16.19543 -0.009627 -0.002372 0.002402
12.77005 16.03884 5.11045 0.006966 0.003115 -0.000731
6.49231 13.85478 15.03890 0.000209 -0.002248 0.004459
14.43866 0.54774 8.27718 -0.007408 0.007529 0.004175
12.33584 8.70446 16.51991 0.005741 0.006756 -0.000523
11.97241 5.23190 13.87371 -0.008886 0.004873 -0.014831
15.67700 15.65628 12.63479 -0.004297 -0.001235 -0.002106
15.38537 10.42055 0.89783 0.011272 0.012922 0.004341
7.52599 3.68746 1.59953 -0.001185 0.004255 0.018429
8.13891 2.03174 13.59193 -0.002712 -0.003716 -0.000111
12.85373 8.10130 2.28455 -0.009779 0.004345 -0.005183
13.97057 9.75857 7.00746 -0.001084 -0.001609 -0.002960
1.15488 0.76501 6.44766 -0.003182 0.003976 -0.006804
15.67287 2.85814 15.26964 0.000013 0.005079 -0.004805
3.32321 7.73739 2.27077 -0.014094 -0.003849 -0.005246
5.69634 8.82222 4.40371 -0.002247 0.002354 -0.000302
2.29772 9.42899 12.08553 0.003381 -0.005833 0.005002
0.52624 14.38224 8.46686 -0.003768 0.014125 0.012888
0.74821 10.72854 8.61502 -0.005051 -0.002984 -0.000950
10.31010 2.83794 11.74118 0.002374 0.003240 0.007819
8.14242 1.56429 10.35411 0.015093 -0.009265 0.011570
8.04072 9.06918 4.68353 -0.002944 0.000197 0.008260
7.27792 6.91724 5.64257 -0.001162 -0.004267 -0.004652
10.20697 8.25434 11.85593 -0.001033 0.011124 -0.012445
9.15416 13.10394 3.20223 -0.004836 -0.004396 0.001255
12.49312 15.59958 1.73964 -0.020086 -0.045079 0.052582
14.13893 2.91446 6.40487 0.007004 0.002934 -0.010994
15.56971 7.69670 3.69543 -0.001466 -0.000223 -0.014809
1.22515 4.35666 4.37695 0.022273 -0.013197 -0.003879
15.03320 5.36646 16.69446 0.011123 -0.006657 0.006051
11.78600 7.81058 5.18860 -0.006678 -0.005351 0.005031
0.66478 2.45044 6.41136 0.003581 -0.003493 -0.010976
15.07715 2.32680 0.07047 0.007198 0.004372 0.012194
4.93064 7.79475 1.53348 0.000581 -0.002003 -0.004062
4.01243 9.11772 4.89026 0.004065 -0.009155 -0.000680
2.55429 9.23698 13.83962 0.002893 -0.006183 -0.004158
1.51838 14.69054 7.05424 0.003186 0.012107 0.000401
2.17010 10.68625 9.67823 0.004043 -0.007843 0.002870
10.97313 3.17624 13.34062 -0.004248 -0.001095 -0.001230
6.64033 2.48325 10.14911 -0.019173 0.002615 0.003350
9.17446 10.41219 4.93497 -0.002113 0.004239 -0.004895
7.96764 5.90218 6.92397 0.004398 0.000712 -0.000911
10.04071 7.90987 13.58300 0.000974 0.012267 -0.001397
9.83939 14.72446 3.48290 -0.001841 0.001779 0.001915
12.11195 1.98481 1.49424 0.010175 0.009377 0.010051
14.64293 2.69959 4.70576 0.001883 0.006285 0.004901
0.54465 7.13665 3.42934 0.010769 0.005198 -0.012824
0.08535 3.08608 3.89993 0.020147 0.009845 -0.003227
14.67674 6.85895 0.79885 0.017488 0.021261 0.004534
13.38545 8.57243 5.09836 -0.007185 -0.003322 -0.002402
10.09718 13.91907 1.29616 -0.002736 -0.002733 0.005949
13.75188 1.41120 1.91701 0.020205 0.001987 0.014341
11.64199 1.23876 15.35616 0.007386 -0.003286 0.004160
15.26547 4.97460 5.49330 -0.011776 -0.015349 0.049018
13.30735 1.74115 5.37211 0.001579 0.005424 -0.002462
15.04308 10.36499 4.45758 0.016306 0.007698 0.007744
11.96339 9.54333 5.53749 -0.008931 0.002776 0.004872
1.16947 12.59128 11.73654 -0.007119 -0.005615 0.005292
1.80513 10.71581 13.21661 -0.001182 0.006636 0.000089
9.78592 6.37270 8.90020 0.001157 0.012399 0.002744
11.61818 1.81218 12.40046 0.003638 -0.002945 0.004018
12.87333 2.47295 3.05162 -0.000017 -0.005785 -0.018547
9.51443 0.13942 15.42747 0.006576 0.002836 -0.008265
5.34779 8.77650 12.72108 0.004952 0.000088 0.002135
7.00644 9.68669 10.00683 0.007389 -0.011316 -0.001752
8.95189 12.38464 12.18585 0.001492 -0.000509 0.000030
5.65327 10.53011 7.83819 0.001531 -0.009465 -0.011120
8.74569 9.97457 10.31434 -0.006228 -0.012264 0.010749
7.93720 8.50380 10.95504 0.002867 0.007730 -0.012142
7.92920 11.77786 14.58141 -0.003991 0.001210 0.006496
11.33429 7.12806 12.63886 0.023274 -0.015354 -0.001217
4.19129 8.57194 6.82705 -0.002364 0.016063 -0.003764
3.55915 8.55945 0.70688 -0.007480 -0.004252 -0.007038
11.71058 3.61889 6.73956 0.000941 0.036567 -0.028168
8.95684 7.16615 6.17409 0.006844 0.001783 -0.003954
10.44368 11.79245 9.37998 0.006598 0.007304 -0.003662
9.04092 13.85799 4.82326 0.003671 -0.007301 -0.014256
13.24317 5.32081 5.81470 -0.002269 -0.019700 0.002138
7.55941 10.73240 4.27089 0.000322 0.000298 -0.005812
5.18901 10.44848 4.92376 -0.000859 -0.013467 0.004626
4.06960 13.01012 3.87337 0.001908 -0.005213 -0.002477
4.43825 1.25481 2.78321 -0.003540 -0.006190 0.006829
3.17636 0.56067 5.86469 -0.002224 0.000521 0.008873
14.33499 11.49335 8.66974 0.008550 -0.001301 -0.002506
10.13203 8.39088 8.37835 0.006624 0.002436 -0.012675
4.92492 14.35970 5.72035 0.001407 -0.006402 0.005255
6.15990 13.57681 6.67873 0.025473 -0.009923 0.010956
11.87799 6.89650 10.16766 -0.004762 -0.008945 0.005980
13.62392 12.46364 11.83388 -0.000094 0.003402 -0.002954
13.25104 11.61067 6.44689 -0.002230 -0.004834 -0.008238
12.89386 13.56163 9.95553 0.007192 -0.001711 0.004709
0.28659 3.08819 1.17760 0.018157 0.012805 -0.005824
2.42778 6.60031 5.06152 -0.006276 0.008413 0.002355
1.43010 15.02838 13.28557 -0.007282 -0.000721 -0.002044
5.14223 13.11203 11.79106 -0.005011 -0.003602 0.001408
13.57345 14.08230 16.39390 -0.001969 -0.002707 0.019076
13.20423 0.18215 12.54026 -0.014118 -0.022018 -0.006368
-----------------------------------------------------------------------------------
total drift: 0.092093 -0.005186 -0.073163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1243090382 eV
energy without entropy= -2429.1606255500 energy(sigma->0) = -2429.13641454
d Force = 0.3910889E-03[-0.226E-03, 0.101E-02] d Energy =-0.2780109E-03 0.669E-03
d Force = 0.2362553E+00[ 0.236E+00, 0.236E+00] d Ewald = 0.2362561E+00-0.773E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.8664375E-03 (-0.3159292E-01)
number of electron 1276.0000615 magnetization
augmentation part 63.0246283 magnetization
free energy = -0.242912518324E+04 energy without entropy= -0.242916100094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5394233E-03 (-0.6859191E-03)
number of electron 1276.0000615 magnetization
augmentation part 63.0250915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
0.9002
free energy = -0.242912572266E+04 energy without entropy= -0.242916250324E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.9956467E-04 (-0.1566687E-04)
number of electron 1276.0000615 magnetization
augmentation part 63.0249652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
1.0125 1.9417
free energy = -0.242912562310E+04 energy without entropy= -0.242916363098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) : 0.1813837E-03 (-0.1453770E-04)
number of electron 1276.0000615 magnetization
augmentation part 63.0242709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.1056 1.0062 0.3847
free energy = -0.242912544171E+04 energy without entropy= -0.242916632219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.4124505E-04 (-0.2618851E-04)
number of electron 1276.0000615 magnetization
augmentation part 63.0243641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
2.1164 0.9764 0.3002 0.3002
free energy = -0.242912540047E+04 energy without entropy= -0.242916737232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.1388286E-04 (-0.2040493E-05)
number of electron 1276.0000615 magnetization
augmentation part 63.0244008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.1291 0.9795 0.3351 0.3351 0.1511
free energy = -0.242912541435E+04 energy without entropy= -0.242916719332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) :-0.4380925E-04 (-0.4720798E-06)
number of electron 1276.0000615 magnetization
augmentation part 63.0244149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.8989 2.1896 0.9873 0.6242 0.6242 0.3081
free energy = -0.242912545816E+04 energy without entropy= -0.242916647210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.3380206E-03 (-0.3827379E-04)
number of electron 1276.0000615 magnetization
augmentation part 63.0243893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.4220 2.1847 0.9938 0.6657 0.6657 0.3043 0.3109
free energy = -0.242912579618E+04 energy without entropy= -0.242915991987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.7594924E-04 (-0.6474396E-04)
number of electron 1276.0000615 magnetization
augmentation part 63.0241116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.2239 2.1845 0.9982 0.6725 0.6725 0.3052 0.4153 0.0072
free energy = -0.242912587213E+04 energy without entropy= -0.242915994524E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5013353E-05 (-0.7572416E-06)
number of electron 1276.0000615 magnetization
augmentation part 63.0241116 magnetization
free energy = -0.242912586712E+04 energy without entropy= -0.242916004352E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4307 2 -89.2043 3 -87.7235 4 -88.6399 5 -88.9674
6 -89.3028 7 -89.3005 8 -88.9032 9 -88.1759 10 -88.9206
11 -88.7812 12 -87.5326 13 -88.5679 14 -88.5607 15 -87.9689
16 -88.4489 17 -89.3442 18 -88.3324 19 -89.4752 20 -89.0765
21 -87.2526 22 -88.6925 23 -87.7392 24 -88.4997 25 -88.9795
26 -88.1355 27 -88.5737 28 -88.0268 29 -88.6962 30 -88.0951
31 -88.1046 32 -88.6240 33 -88.5759 34 -87.8030 35 -87.7703
36 -88.1186 37 -88.4891 38 -88.2659 39 -88.2356 40 -88.4170
41 -88.0419 42 -88.0798 43 -88.7105 44 -89.1581 45 -89.3362
46 -88.6499 47 -87.8643 48 -88.3914 49 -87.8643 50 -88.7470
51 -88.4542 52 -89.1898 53 -89.0170 54 -87.5405 55 -89.0130
56 -88.3451 57 -88.9517 58 -88.4400 59 -88.7645 60 -88.1639
61 -89.2494 62 -89.0359 63 -88.8339 64 -89.1476 65 -89.4152
66 -88.5215 67 -88.7002 68 -88.7798 69 -88.0920 70 -75.1587
71 -75.5534 72 -75.2985 73 -75.0648 74 -75.1356 75 -74.8336
76 -75.1644 77 -75.4609 78 -74.9711 79 -75.3853 80 -75.0222
81 -74.6906 82 -74.7579 83 -75.1876 84 -75.4391 85 -74.9415
86 -75.0454 87 -74.8254 88 -75.2309 89 -75.3088 90 -75.3458
91 -75.0115 92 -75.7015 93 -75.3025 94 -74.9697 95 -75.1007
96 -75.3623 97 -74.3248 98 -75.0439 99 -75.0954 100 -75.4062
101 -75.2306 102 -74.6125 103 -74.6617 104 -75.1913 105 -75.2303
106 -75.3057 107 -74.9094 108 -75.1355 109 -74.8902 110 -75.4415
111 -75.0875 112 -74.7673 113 -74.8828 114 -74.6121 115 -75.1792
116 -74.4840 117 -75.3923 118 -75.0205 119 -74.7510 120 -74.8058
121 -74.7563 122 -75.1949 123 -74.9324 124 -75.5356 125 -74.2602
126 -75.1085 127 -75.0176 128 -74.8442 129 -75.2722 130 -74.9236
131 -74.7630 132 -75.2850 133 -75.1178 134 -75.1467 135 -74.6448
136 -74.6870 137 -74.8618 138 -74.9137 139 -75.1918 140 -75.0805
141 -75.0898 142 -75.4036 143 -75.2056 144 -74.3704 145 -74.9251
146 -75.2228 147 -75.1970 148 -75.2084 149 -75.2134 150 -74.4079
151 -75.0525 152 -75.1268 153 -74.9931 154 -75.1421 155 -75.0056
156 -75.1800 157 -74.6597 158 -75.2421 159 -75.1966 160 -75.1907
161 -75.0940 162 -75.4367 163 -75.3307 164 -75.0198 165 -75.2110
166 -74.9174 167 -74.8609 168 -74.9305 169 -74.7579 170 -74.5880
171 -75.4180 172 -52.2819 173 -52.7757 174 -52.6476 175 -52.6374
176 -52.3511 177 -52.2024 178 -52.3671 179 -52.2693 180 -52.1417
181 -52.6940 182 -52.6808 183 -52.6317 184 -52.6644 185 -52.4901
186 -52.3007 187 -52.2791 188 -52.4140 189 -52.0678 190 -52.3045
191 -52.2353 192 -52.0032 193 -52.5109 194 -52.5482 195 -52.4114
196 -52.3797 197 -52.3844 198 -54.0110 199 -52.4223 200 -52.2480
201 -55.8194 202 -52.3442 203 -52.3108 204 -52.1763 205 -52.3366
206 -53.8427 207 -52.2594 208 -52.5904 209 -52.4056 210 -52.0054
211 -52.2034 212 -51.9464 213 -52.4412 214 -51.9593 215 -52.2118
216 -52.6177 217 -35.5238 218 -34.8339 219 -34.6953 220 -35.3101
221 -35.0066 222 -34.7222 223 -35.2076 224 -35.1395 225 -35.2271
226 -35.0026 227 -35.2876 228 -35.0989 229 -39.5457 230 -38.0357
231 -39.2984 232 -38.5851 233 -38.1906 234 -38.8278 235 -38.9158
236 -37.8465 237 -38.3378 238 -39.4041 239 -38.2383 240 -39.3256
241 -34.8057 242 -35.8289 243 -34.8009 244 -35.2440 245 -34.9338
246 -35.4155 247 -35.2972 248 -39.7376 249 -34.8985 250 -35.1425
251 -34.9138 252 -34.8061 253 -34.8742 254 -34.9062 255 -34.9563
256 -35.1613 257 -38.8516 258 -35.0966 259 -35.0958 260 -35.0276
261 -34.6693 262 -36.1361 263 -36.5423 264 -36.4298 265 -36.2703
266 -36.1129 267 -36.6519 268 -36.4880 269 -36.4542 270 -36.3594
271 -36.0781 272 -35.9894 273 -36.0603 274 -36.1508 275 -36.3231
276 -36.3246 277 -36.1372 278 -37.0620 279 -36.1942 280 -36.0993
281 -36.1731 282 -35.8691 283 -35.7581 284 -35.7497 285 -36.2513
286 -36.5021 287 -36.0733 288 -36.5931 289 -36.4120 290 -36.2111
291 -36.0469 292 -36.7517 293 -36.5687 294 -36.3920 295 -36.3288
296 -36.0991 297 -35.9245 298 -36.0623 299 -36.0664 300 -36.3825
301 -36.1940 302 -36.1847 303 -36.9216 304 -36.1653 305 -36.0025
306 -36.0955 307 -35.8544 308 -35.8231 309 -35.7355 310 -35.9796
311 -36.3459 312 -36.2272 313 -36.5429 314 -36.3915 315 -36.2765
316 -36.0078 317 -36.4938 318 -36.5844 319 -36.4792 320 -36.3719
321 -36.2350 322 -35.8725 323 -36.2185 324 -36.0851 325 -36.3928
326 -36.2191 327 -35.9944 328 -36.2226 329 -36.1887 330 -36.1507
331 -36.0209 332 -35.9304 333 -35.9041 334 -36.0368 335 -36.4400
336 -35.1510 337 -34.7457 338 -34.9970 339 -35.1621 340 -36.9034
341 -36.5347 342 -35.9217 343 -36.2417 344 -36.5180 345 -36.3683
346 -36.4157 347 -35.9360 348 -36.5828 349 -36.3474 350 -36.3965
351 -36.3344 352 -35.9533 353 -39.4473 354 -36.0073 355 -36.7870
356 -36.5199 357 -36.3554 358 -36.2320 359 -36.7277 360 -36.2534
361 -36.0665 362 -36.1183 363 -36.5541 364 -36.3843 365 -36.4645
366 -35.8118 367 -36.6181 368 -36.2910 369 -36.0674 370 -36.2784
371 -36.1679 372 -35.9998 373 -36.1803 374 -36.5745 375 -36.5343
376 -36.3872 377 -36.3838 378 -35.0462 379 -36.2028 380 -37.9982
381 -34.6255 382 -36.1771 383 -35.3761 384 -36.3495 385 -34.9190
386 -36.3909 387 -35.0317 388 -35.8506 389 -36.2250 390 -38.6082
391 -39.2686 392 -36.3317 393 -38.7439 394 -39.2499 395 -36.3263
396 -36.3244 397 -34.9258 398 -36.2756 399 -35.3137 400 -36.0831
401 -34.4741 402 -36.1269 403 -34.7115 404 -36.1565 405 -34.5081
406 -36.2774 407 -36.1504 408 -35.2556 409 -35.5499 410 -38.7944
411 -35.1734 412 -38.6372 413 -35.5590 414 -39.2643 415 -34.8519
416 -38.7310 417 -35.1662 418 -38.5995 419 -34.6000 420 -39.0540
421 -35.0134 422 -39.3064 423 -34.7639 424 -38.3041
E-fermi : -0.5309 XC(G=0): -7.8356 alpha+bet : -7.3845
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.006 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.259 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.260 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.704 -4.718 0.072 1.208 1.121 -0.040 -0.510 -0.464
-4.718 2.460 -0.062 -0.947 -0.835 0.032 0.362 0.314
0.072 -0.062 4.505 -0.621 0.283 -1.310 0.326 -0.197
1.208 -0.947 -0.621 4.701 -0.044 0.326 -1.416 0.022
1.121 -0.835 0.283 -0.044 4.874 -0.197 0.021 -1.482
-0.040 0.032 -1.310 0.326 -0.197 0.401 -0.142 0.092
-0.510 0.362 0.326 -1.416 0.021 -0.142 0.444 -0.011
-0.464 0.314 -0.197 0.022 -1.482 0.092 -0.011 0.472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.02979 -9193.41275 -8235.76784 -594.42937 -253.96826 -631.18617
Hartree 10528.22587 10755.75164 11581.34609 -383.08370 -142.70145 -557.01247
E(xc) -5347.68506 -5348.37903 -5348.55093 -0.26981 -0.91571 -0.31231
Local -17251.26315-17434.75595-19244.78606 965.15303 339.02163 1190.31796
n-local -909.45177 -911.17516 -914.47851 -4.36027 3.80510 -2.49147
augment 346.37334 347.05362 349.53577 1.19247 2.08168 0.99391
Kinetic 20563.69660 20560.70652 20578.54068 17.52875 49.46873 -6.49886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5195705 -27.5967299 -37.5464245 1.7311050 -3.2082751 -6.1894094
in kB -7.3924770 -9.4801237 -12.8980771 0.5946751 -1.1021177 -2.1262072
external PRESSURE = -9.9235593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.841E+02 0.161E+02 0.168E-11 -.504E-12 0.693E-12 -.127E+03 -.841E+02 -.163E+02 -.262E-01 -.258E-01 0.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16417 0.82821 15.93593 -0.009834 0.000904 0.003515
3.83397 1.28096 7.95786 0.011945 0.000304 -0.017226
1.10572 4.07363 1.93883 -0.005146 0.006426 -0.003042
4.31933 5.42497 5.02858 -0.000725 -0.004908 -0.005057
0.85175 1.43900 8.63830 0.001734 -0.013123 -0.006129
2.92024 1.27632 15.01468 0.013615 -0.010512 -0.003612
0.12498 3.15160 11.11186 0.003254 0.000180 0.008632
2.89549 3.39824 12.69556 0.007676 0.002922 -0.003650
0.96384 6.20953 16.46110 0.007226 0.004602 -0.025603
4.50133 7.31207 7.52958 0.017875 -0.010827 0.008287
1.39574 10.84204 2.37407 0.014542 0.013833 0.023886
4.36885 9.95525 2.62531 0.010272 -0.001134 0.007621
1.68910 6.49686 8.04350 -0.005553 -0.011243 0.015493
3.53207 5.55435 14.79957 0.010257 -0.003805 -0.021506
0.33310 12.00472 10.64786 -0.009964 -0.012215 -0.003477
4.24190 10.74937 12.90002 -0.007942 0.009467 -0.008187
1.65923 12.86402 16.75887 -0.007801 -0.007960 0.005936
3.93181 14.28860 4.60627 -0.009094 0.018511 -0.009576
1.18161 15.71241 1.43378 0.009604 0.021281 0.009845
3.44151 0.21201 3.03897 -0.002583 0.015504 0.002647
2.22400 12.63518 8.16556 0.002345 0.009165 -0.005931
4.26196 12.85087 15.16518 0.020016 -0.005438 -0.001063
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11.38859 14.98559 4.79808 -0.006842 -0.001634 0.007813
5.62524 14.40575 16.50253 0.000237 0.008513 0.003083
13.76049 15.98219 7.21637 -0.004065 0.004074 -0.003394
11.26060 8.06312 15.28099 0.006128 -0.010343 -0.001009
12.92897 4.13198 14.89350 0.018327 -0.014595 0.001750
15.16632 14.99076 11.06980 -0.003085 -0.014300 0.002492
14.34765 10.06779 16.26232 -0.001608 -0.001755 0.000087
3.23409 3.24486 2.90989 0.011061 -0.000229 0.001192
6.52317 4.69103 4.31802 0.003649 -0.001637 -0.002851
4.51777 2.65884 11.04440 -0.002591 -0.011463 -0.006934
1.10039 8.67910 16.30043 0.013709 0.010945 -0.008928
5.65198 12.03432 2.33187 0.002667 0.002500 -0.000070
2.08090 4.11342 8.56949 0.002286 0.000209 -0.012281
3.64063 7.29408 13.11273 0.001030 0.007111 -0.001767
1.00964 6.58883 10.34450 -0.001196 0.000370 -0.000330
0.54703 8.17278 13.93225 0.005930 -0.005265 -0.005591
3.98769 12.19995 6.45438 -0.003725 -0.003417 -0.003380
3.11366 14.16770 9.93908 0.004556 -0.004568 -0.004098
9.76632 0.75403 4.10963 0.000822 0.014512 -0.000821
9.62315 6.85476 3.68240 0.021717 -0.006007 0.008546
7.22677 16.33500 14.72655 0.005607 0.003134 0.006604
9.37969 11.99987 6.32378 -0.003440 0.000975 -0.000771
12.61050 9.45456 11.39007 0.005997 -0.006009 -0.007663
5.46155 9.02533 16.19594 -0.011437 -0.001442 0.002893
12.76988 16.03858 5.11046 0.006052 0.002671 -0.000087
6.49238 13.85435 15.03942 0.001068 -0.001528 0.003191
14.43800 0.54783 8.27748 -0.006239 0.006858 0.002682
12.33578 8.70437 16.51971 0.008869 0.009076 0.000540
11.97214 5.23174 13.87375 -0.004294 0.004990 -0.005608
15.67706 15.65643 12.63477 -0.003740 -0.001262 -0.001660
15.38534 10.42081 0.89808 0.010916 0.011897 0.004088
7.52635 3.68833 1.59920 0.000393 0.000702 0.014104
8.13858 2.03159 13.59182 -0.002127 -0.003722 0.000413
12.85320 8.10123 2.28406 -0.009103 0.004105 -0.003730
13.97004 9.75854 7.00736 -0.000422 -0.002143 -0.003919
1.15464 0.76477 6.44801 -0.003552 0.004350 -0.007119
15.67284 2.85833 15.26955 0.000090 0.004344 -0.004621
3.32265 7.73750 2.27036 -0.011579 -0.002872 -0.006669
5.69640 8.82179 4.40343 -0.002760 0.002607 -0.001744
2.29780 9.42867 12.08574 0.003196 -0.004512 0.006541
0.52561 14.38274 8.46677 -0.002457 0.010404 0.008924
0.74795 10.72799 8.61518 -0.006987 -0.004550 -0.002819
10.31016 2.83807 11.74129 0.002369 0.002811 0.007545
8.14202 1.56391 10.35416 0.013582 -0.008936 0.008770
8.04054 9.06980 4.68418 -0.002387 -0.000532 0.007251
7.27849 6.91666 5.64198 -0.002506 -0.002928 -0.003678
10.20753 8.25402 11.85532 -0.000478 0.013806 -0.015455
9.15355 13.10377 3.20151 -0.002774 -0.003791 0.002075
12.49305 15.59978 1.74081 -0.012008 -0.023915 0.034762
14.13910 2.91507 6.40427 0.005833 0.005358 -0.007497
15.57021 7.69677 3.69482 -0.001861 -0.002360 -0.013094
1.22649 4.35625 4.37611 0.018836 -0.012546 -0.004733
15.03331 5.36677 16.69462 0.009470 -0.006889 0.005140
11.78521 7.81047 5.18838 -0.006525 -0.005215 0.006400
0.66504 2.45044 6.41143 0.002729 -0.005177 -0.010631
15.07704 2.32681 0.07037 0.007106 0.005125 0.012818
4.93032 7.79461 1.53321 0.000192 -0.001551 -0.003228
4.01248 9.11665 4.89003 0.002965 -0.009412 -0.000569
2.55452 9.23683 13.83984 0.001552 -0.007232 -0.002607
1.51833 14.69043 7.05461 0.002254 0.010839 -0.000477
2.16986 10.68627 9.67832 0.005587 -0.008731 0.003328
10.97283 3.17618 13.34088 -0.003846 -0.001958 -0.001897
6.64001 2.48265 10.14895 -0.017780 0.002439 0.001503
9.17415 10.41292 4.93495 -0.000249 0.004460 -0.004893
7.96811 5.90252 6.92417 0.005274 -0.001845 -0.001176
10.04136 7.91062 13.58239 -0.000098 0.012457 0.001835
9.83916 14.72439 3.48265 -0.001697 -0.000566 0.002163
12.11286 1.98500 1.49433 0.009869 0.006395 0.009556
14.64339 2.69964 4.70560 0.003078 0.007964 0.001303
0.54530 7.13748 3.42931 0.006442 0.003019 -0.009526
0.08645 3.08617 3.89915 0.016002 0.003278 -0.000097
14.67755 6.85914 0.79892 0.014812 0.020525 0.004423
13.38471 8.57227 5.09836 -0.006906 -0.003590 -0.001801
10.09694 13.91897 1.29625 -0.002313 -0.000736 0.002114
13.75300 1.41176 1.91808 0.018494 -0.003461 0.014731
11.64214 1.23829 15.35589 0.006813 -0.003374 0.004824
15.26714 4.97371 5.49348 -0.008521 -0.011034 0.040699
13.30768 1.74160 5.37174 -0.004879 0.003535 -0.003651
15.04311 10.36535 4.45744 0.011523 0.005748 0.007389
11.96274 9.54351 5.53718 -0.008796 0.001167 0.004822
1.16985 12.59153 11.73579 -0.006918 -0.005694 0.006863
1.80504 10.71567 13.21685 -0.001333 0.005640 -0.000103
9.78595 6.37304 8.90074 0.001478 0.012592 0.003149
11.61810 1.81204 12.40069 0.002487 -0.001532 0.004315
12.87331 2.47279 3.05190 -0.000978 -0.004029 -0.011944
9.51421 0.13875 15.42730 0.006977 0.003482 -0.008356
5.34827 8.77691 12.72136 0.005639 0.001712 0.001447
7.00624 9.68584 10.00634 0.005395 -0.008532 0.000045
8.95234 12.38465 12.18609 0.003591 -0.005412 0.001051
5.65305 10.53003 7.83825 0.001904 -0.007610 -0.009561
8.74533 9.97418 10.31511 -0.006675 -0.011029 0.009458
7.93701 8.50320 10.95475 0.001805 0.005055 -0.009886
7.92945 11.77798 14.58168 -0.002278 -0.000573 0.004042
11.33433 7.12745 12.63858 0.027732 -0.015000 -0.001173
4.19164 8.57197 6.82694 -0.002865 0.016228 -0.002659
3.55894 8.55956 0.70646 -0.005165 -0.004124 -0.002488
11.70930 3.61797 6.73965 0.000136 0.039479 -0.029453
8.95706 7.16654 6.17417 0.007721 0.000745 -0.004626
10.44428 11.79227 9.37986 0.006635 0.007994 -0.006035
9.04068 13.85748 4.82288 0.003762 -0.007316 -0.015205
13.24161 5.32169 5.81524 -0.015029 -0.024659 0.002597
7.55916 10.73272 4.27091 0.000166 0.000643 -0.007231
5.18876 10.44752 4.92437 -0.001441 -0.013075 0.003336
4.06920 13.01007 3.87328 0.002454 -0.003043 -0.001951
4.43795 1.25491 2.78333 -0.001036 -0.004199 0.006053
3.17573 0.56048 5.86459 -0.002986 0.001930 0.006502
14.33563 11.49360 8.66910 0.009831 -0.001997 -0.002671
10.13252 8.39225 8.37801 0.010312 0.000830 -0.011974
4.92510 14.35941 5.72037 0.000276 -0.005889 0.003154
6.15985 13.57721 6.67952 0.017753 -0.005678 0.007627
11.87784 6.89650 10.16726 -0.002938 -0.005807 0.005058
13.62405 12.46347 11.83417 -0.000454 0.000753 -0.001089
13.25121 11.61048 6.44643 -0.002138 -0.004578 -0.007978
12.89404 13.56157 9.95551 0.005397 -0.004056 -0.001599
0.28802 3.08862 1.17622 0.015523 0.008890 -0.006674
2.42788 6.60038 5.06114 -0.006438 0.008413 0.002235
1.43017 15.02847 13.28578 -0.008949 -0.001428 -0.002100
5.14253 13.11191 11.79125 -0.004101 -0.000533 0.001639
13.57399 14.08237 16.39437 -0.002010 -0.001225 0.014918
13.20474 0.18184 12.53973 -0.008251 -0.014783 -0.004519
-----------------------------------------------------------------------------------
total drift: 0.089731 -0.006034 -0.079658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1258671169 eV
energy without entropy= -2429.1600435232 energy(sigma->0) = -2429.13725925
d Force = 0.1360564E-02[ 0.110E-02, 0.163E-02] d Energy = 0.1558079E-02-0.198E-03
d Force = 0.2552952E-02[ 0.305E-02, 0.205E-02] d Ewald = 0.2553003E-02-0.507E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001558 1 .order -0.001361 -0.001625 -0.001096
(g-gl).g = 0.931E-02 g.g = 0.891E-02 gl.gl = 0.612E-02
g(Force) = 0.891E-02 g(Stress)= 0.000E+00 ortho =-0.563E-03
gamma = 1.52276
trial = 0.20192
opt step = 0.61964 (harmonic = 0.61964) maximal distance =0.00512750
next E = -2429.126803 (d E = -0.00249)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1085523E-02 (-0.1353913E+00)
number of electron 1276.0000607 magnetization
augmentation part 63.0244911 magnetization
free energy = -0.242912478661E+04 energy without entropy= -0.242915923365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2530053E-02 (-0.3071996E-02)
number of electron 1276.0000607 magnetization
augmentation part 63.0262842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
0.9226
free energy = -0.242912731666E+04 energy without entropy= -0.242916297785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1700070E-03 (-0.7920079E-04)
number of electron 1276.0000607 magnetization
augmentation part 63.0257327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
1.0571 1.6804
free energy = -0.242912714665E+04 energy without entropy= -0.242916382564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.1692439E-03 (-0.4564430E-04)
number of electron 1276.0000607 magnetization
augmentation part 63.0251103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.2300 0.8848 0.8249
free energy = -0.242912697741E+04 energy without entropy= -0.242916581445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.7511320E-04 (-0.2934264E-04)
number of electron 1276.0000607 magnetization
augmentation part 63.0248673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.2999 0.8869 0.6771 0.6771
free energy = -0.242912690230E+04 energy without entropy= -0.242916757374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2898552E-04 (-0.1099723E-04)
number of electron 1276.0000607 magnetization
augmentation part 63.0250056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
2.3042 0.8024 0.7044 0.4598 0.4598
free energy = -0.242912687331E+04 energy without entropy= -0.242916821830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) : 0.1659791E-06 (-0.5105753E-06)
number of electron 1276.0000607 magnetization
augmentation part 63.0250056 magnetization
free energy = -0.242912687314E+04 energy without entropy= -0.242916822092E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4316 2 -89.2020 3 -87.7330 4 -88.6430 5 -88.9680
6 -89.3045 7 -89.2994 8 -88.9060 9 -88.1792 10 -88.9217
11 -88.7785 12 -87.5294 13 -88.5691 14 -88.5600 15 -87.9651
16 -88.4481 17 -89.3418 18 -88.3319 19 -89.4728 20 -89.0806
21 -87.2512 22 -88.6900 23 -87.7387 24 -88.4965 25 -88.9787
26 -88.1383 27 -88.5721 28 -88.0424 29 -88.6962 30 -88.0922
31 -88.1085 32 -88.6238 33 -88.5705 34 -87.8333 35 -87.7641
36 -88.1105 37 -88.4902 38 -88.2635 39 -88.2321 40 -88.4131
41 -88.0375 42 -88.0812 43 -88.7089 44 -89.1548 45 -89.3366
46 -88.6487 47 -87.8687 48 -88.4080 49 -87.8847 50 -88.7467
51 -88.4527 52 -89.1874 53 -89.0126 54 -87.5236 55 -89.0214
56 -88.3446 57 -88.9518 58 -88.4419 59 -88.7527 60 -88.1630
61 -89.2428 62 -89.0344 63 -88.8378 64 -89.1490 65 -89.4114
66 -88.5195 67 -88.6975 68 -88.7778 69 -88.0866 70 -75.1613
71 -75.5549 72 -75.2938 73 -75.0700 74 -75.1310 75 -74.8365
76 -75.1663 77 -75.4597 78 -74.9784 79 -75.3889 80 -75.0240
81 -74.6966 82 -74.7563 83 -75.1872 84 -75.4497 85 -74.9415
86 -75.0448 87 -74.8303 88 -75.2308 89 -75.3099 90 -75.3430
91 -75.0119 92 -75.7093 93 -75.3041 94 -74.9683 95 -75.1001
96 -75.3599 97 -74.3218 98 -75.0420 99 -75.0939 100 -75.4055
101 -75.2268 102 -74.6334 103 -74.6754 104 -75.1955 105 -75.2271
106 -75.3051 107 -74.9085 108 -75.1347 109 -74.8955 110 -75.4434
111 -75.0868 112 -74.7594 113 -74.8770 114 -74.6010 115 -75.1794
116 -74.4852 117 -75.3959 118 -75.0141 119 -74.7503 120 -74.8036
121 -74.7519 122 -75.1949 123 -74.9344 124 -75.5374 125 -74.2586
126 -75.1032 127 -75.0150 128 -74.8456 129 -75.2719 130 -74.9210
131 -74.7605 132 -75.2826 133 -75.1125 134 -75.1490 135 -74.6919
136 -74.7105 137 -74.8645 138 -74.9133 139 -75.1835 140 -75.0793
141 -75.0811 142 -75.4011 143 -75.2049 144 -74.3664 145 -74.9180
146 -75.2265 147 -75.2022 148 -75.2070 149 -75.2227 150 -74.4360
151 -75.0549 152 -75.1142 153 -74.9917 154 -75.1407 155 -74.9990
156 -75.1759 157 -74.6411 158 -75.2418 159 -75.2017 160 -75.1890
161 -75.0929 162 -75.4316 163 -75.3252 164 -75.0231 165 -75.2045
166 -74.9127 167 -74.8551 168 -74.9260 169 -74.7569 170 -74.5859
171 -75.4169 172 -52.2908 173 -52.7777 174 -52.6491 175 -52.6377
176 -52.3534 177 -52.1995 178 -52.3668 179 -52.2662 180 -52.1361
181 -52.6951 182 -52.6790 183 -52.6302 184 -52.6621 185 -52.4835
186 -52.2978 187 -52.2811 188 -52.4125 189 -52.0650 190 -52.3094
191 -52.2408 192 -51.9978 193 -52.5124 194 -52.5459 195 -52.4032
196 -52.3767 197 -52.3851 198 -54.0101 199 -52.4181 200 -52.2434
201 -55.8193 202 -52.3397 203 -52.3093 204 -52.1771 205 -52.3347
206 -53.8649 207 -52.2688 208 -52.6027 209 -52.4235 210 -52.0064
211 -52.2011 212 -51.9246 213 -52.4452 214 -51.9393 215 -52.2095
216 -52.6155 217 -35.5250 218 -34.8304 219 -34.7149 220 -35.3099
221 -35.0019 222 -34.7146 223 -35.2043 224 -35.1385 225 -35.2256
226 -35.0000 227 -35.2840 228 -35.0984 229 -39.5494 230 -38.0368
231 -39.3023 232 -38.5740 233 -38.1962 234 -38.8280 235 -38.9172
236 -37.8386 237 -38.3360 238 -39.3959 239 -38.2588 240 -39.3305
241 -34.8065 242 -35.8282 243 -34.8044 244 -35.2391 245 -34.9329
246 -35.4141 247 -35.2956 248 -39.7371 249 -34.8995 250 -35.1435
251 -34.9194 252 -34.8006 253 -34.8605 254 -34.9050 255 -34.9509
256 -35.1581 257 -38.8450 258 -35.0953 259 -35.0942 260 -35.0284
261 -34.6611 262 -36.1444 263 -36.5445 264 -36.4299 265 -36.2718
266 -36.1070 267 -36.6543 268 -36.4851 269 -36.4531 270 -36.3519
271 -36.0775 272 -35.9890 273 -36.0693 274 -36.1583 275 -36.3198
276 -36.3226 277 -36.1301 278 -37.0609 279 -36.1901 280 -36.0993
281 -36.1721 282 -35.8700 283 -35.7498 284 -35.7376 285 -36.2510
286 -36.5002 287 -36.0816 288 -36.5950 289 -36.4139 290 -36.2097
291 -36.0421 292 -36.7529 293 -36.5678 294 -36.3907 295 -36.3239
296 -36.0983 297 -35.9230 298 -36.0708 299 -36.0720 300 -36.3789
301 -36.1911 302 -36.1794 303 -36.9230 304 -36.1618 305 -36.0051
306 -36.0958 307 -35.8539 308 -35.8096 309 -35.7206 310 -35.9786
311 -36.3423 312 -36.2363 313 -36.5465 314 -36.3922 315 -36.2769
316 -36.0031 317 -36.4958 318 -36.5830 319 -36.4760 320 -36.3669
321 -36.2340 322 -35.8729 323 -36.2245 324 -36.0917 325 -36.3891
326 -36.2158 327 -35.9890 328 -36.2189 329 -36.1897 330 -36.1490
331 -36.0214 332 -35.9179 333 -35.8857 334 -36.0346 335 -36.4386
336 -35.1462 337 -34.7428 338 -34.9969 339 -35.1632 340 -36.9049
341 -36.5363 342 -35.9180 343 -36.2394 344 -36.5148 345 -36.3680
346 -36.4158 347 -35.9323 348 -36.5825 349 -36.3412 350 -36.3964
351 -36.3324 352 -35.9519 353 -39.4610 354 -36.0186 355 -36.7966
356 -36.5338 357 -36.3546 358 -36.2411 359 -36.7297 360 -36.2579
361 -36.0631 362 -36.1170 363 -36.5532 364 -36.3858 365 -36.4638
366 -35.8060 367 -36.6191 368 -36.2851 369 -36.0690 370 -36.2743
371 -36.1665 372 -36.0190 373 -36.1931 374 -36.5830 375 -36.5530
376 -36.3865 377 -36.3887 378 -35.0397 379 -36.2197 380 -37.9979
381 -34.6481 382 -36.1890 383 -35.3808 384 -36.3533 385 -34.9158
386 -36.3885 387 -35.0312 388 -35.8454 389 -36.2444 390 -38.6026
391 -39.2656 392 -36.3337 393 -38.7397 394 -39.2466 395 -36.3257
396 -36.3263 397 -34.9202 398 -36.2720 399 -35.3115 400 -36.0777
401 -34.5089 402 -36.1302 403 -34.7027 404 -36.1552 405 -34.5391
406 -36.2715 407 -36.1467 408 -35.2529 409 -35.5548 410 -38.7957
411 -35.1718 412 -38.6345 413 -35.5572 414 -39.2666 415 -34.8479
416 -38.7267 417 -35.1656 418 -38.5996 419 -34.6098 420 -39.0589
421 -35.0102 422 -39.3038 423 -34.7535 424 -38.3077
E-fermi : -0.5593 XC(G=0): -7.8356 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1009 2.00000
2 -20.6006 2.00000
3 -20.4677 2.00000
4 -20.4226 2.00000
5 -20.4009 2.00000
6 -20.3498 2.00000
7 -20.2926 2.00000
8 -20.2786 2.00000
9 -20.2645 2.00000
10 -20.2071 2.00000
11 -20.1321 2.00000
12 -20.1220 2.00000
13 -20.1126 2.00000
14 -20.0572 2.00000
15 -20.0305 2.00000
16 -19.9938 2.00000
17 -19.8856 2.00000
18 -19.8680 2.00000
19 -19.8470 2.00000
20 -19.8078 2.00000
21 -19.7929 2.00000
22 -19.7819 2.00000
23 -19.7416 2.00000
24 -19.7310 2.00000
25 -19.7044 2.00000
26 -19.6935 2.00000
27 -19.6631 2.00000
28 -19.6457 2.00000
29 -19.6161 2.00000
30 -19.6052 2.00000
31 -19.5796 2.00000
32 -19.5605 2.00000
33 -19.5524 2.00000
34 -19.5263 2.00000
35 -19.5036 2.00000
36 -19.4956 2.00000
37 -19.4592 2.00000
38 -19.4526 2.00000
39 -19.4062 2.00000
40 -19.3982 2.00000
41 -19.3580 2.00000
42 -19.3521 2.00000
43 -19.3319 2.00000
44 -19.3069 2.00000
45 -19.2984 2.00000
46 -19.2786 2.00000
47 -19.2306 2.00000
48 -19.2265 2.00000
49 -19.2196 2.00000
50 -19.2088 2.00000
51 -19.1924 2.00000
52 -19.1851 2.00000
53 -19.1566 2.00000
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810 7.8540 0.00000
811 7.8632 0.00000
812 7.8780 0.00000
813 7.8939 0.00000
814 7.9008 0.00000
815 7.9084 0.00000
816 7.9232 0.00000
817 7.9368 0.00000
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820 7.9874 0.00000
821 7.9926 0.00000
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823 8.0132 0.00000
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825 8.0346 0.00000
826 8.0569 0.00000
827 8.0643 0.00000
828 8.0782 0.00000
829 8.1022 0.00000
830 8.1128 0.00000
831 8.1191 0.00000
832 8.1442 0.00000
833 8.1521 0.00000
834 8.1630 0.00000
835 8.1770 0.00000
836 8.1867 0.00000
837 8.2058 0.00000
838 8.2156 0.00000
839 8.2313 0.00000
840 8.2510 0.00000
841 8.2601 0.00000
842 8.2686 0.00000
843 8.2774 0.00000
844 8.2896 0.00000
845 8.2956 0.00000
846 8.3157 0.00000
847 8.3419 0.00000
848 8.3481 0.00000
849 8.3566 0.00000
850 8.3805 0.00000
851 8.3990 0.00000
852 8.4074 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.006 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.259 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.943 -0.000
0.008 0.011 0.002 -0.000 4.260 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.943 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.702 -4.717 0.076 1.204 1.120 -0.041 -0.508 -0.464
-4.717 2.459 -0.064 -0.945 -0.835 0.033 0.362 0.314
0.076 -0.064 4.504 -0.618 0.282 -1.310 0.325 -0.196
1.204 -0.945 -0.618 4.698 -0.044 0.325 -1.416 0.023
1.120 -0.835 0.282 -0.044 4.875 -0.197 0.021 -1.482
-0.041 0.033 -1.310 0.325 -0.197 0.401 -0.141 0.092
-0.508 0.362 0.325 -1.416 0.021 -0.141 0.444 -0.011
-0.464 0.314 -0.196 0.023 -1.482 0.092 -0.011 0.472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.10289 -9190.79456 -8238.32139 -595.17529 -255.89287 -631.07871
Hartree 10528.13469 10757.30308 11579.92371 -383.18503 -143.64116 -556.94390
E(xc) -5347.69091 -5348.38775 -5348.55100 -0.26646 -0.91768 -0.31398
Local -17250.84795-17438.76108-19240.98590 966.06142 341.69843 1190.16218
n-local -909.43794 -911.11858 -914.69827 -4.42585 3.78718 -2.46117
augment 346.36230 347.04617 349.57248 1.19213 2.08978 0.98918
Kinetic 20563.55136 20560.68233 20579.00061 17.46927 49.61957 -6.43880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4169635 -27.4160108 -37.4453843 1.6701969 -3.2567566 -6.0852048
in kB -7.3572291 -9.4180425 -12.8633674 0.5737518 -1.1187723 -2.0904105
external PRESSURE = -9.8795463 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.838E+02 0.166E+02 -.433E-12 -.206E-12 0.522E-12 -.127E+03 -.838E+02 -.166E+02 -.321E-01 -.846E-02 -.570E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16398 0.82849 15.93638 -0.004845 -0.007178 0.011744
3.83382 1.28099 7.95719 0.012241 0.007213 -0.011364
1.10777 4.07368 1.93705 0.000326 -0.005864 0.011641
4.31961 5.42532 5.02843 0.002354 -0.001917 0.001420
0.85143 1.43897 8.63881 0.019469 0.004780 -0.016942
2.92019 1.27633 15.01481 0.017809 -0.014343 0.003844
0.12461 3.15195 11.11213 -0.017503 -0.005686 -0.003812
2.89472 3.39870 12.69606 0.005989 0.018423 -0.003921
0.96466 6.20958 16.46063 0.002516 0.002937 -0.010217
4.50198 7.31256 7.53027 0.013733 -0.010122 -0.003108
1.39531 10.84219 2.37421 0.004569 -0.001695 0.018542
4.36822 9.95528 2.62587 0.013811 -0.006861 -0.006406
1.68918 6.49753 8.04232 -0.003079 -0.026110 0.040486
3.53173 5.55454 14.79874 0.031930 0.004328 -0.007766
0.33300 12.00479 10.64741 -0.013972 -0.017482 0.004386
4.24172 10.74938 12.90071 -0.008006 0.008901 -0.007682
1.65881 12.86456 16.75939 -0.006826 -0.005407 0.010994
3.93204 14.28892 4.60609 -0.008986 0.008766 -0.005723
1.18140 15.71329 1.43412 0.000595 0.002883 0.014471
3.44119 0.21250 3.03936 -0.012779 0.001882 -0.007059
2.22234 12.63510 8.16583 0.012892 0.000587 -0.004135
4.26176 12.85071 15.16571 0.010603 0.013154 -0.002938
0.67187 16.10414 10.86495 0.002700 0.004693 0.012604
2.85956 15.24794 13.58550 -0.010144 0.014757 -0.002924
5.75378 1.06651 16.09914 0.009371 -0.002638 -0.008705
10.74152 0.17511 6.25003 0.017207 -0.022247 -0.002574
8.00335 3.11698 0.31161 -0.007912 0.007862 -0.007544
10.72493 4.76843 2.94998 0.000563 0.032561 0.014824
6.47358 0.25647 9.14986 -0.009808 -0.006772 0.013279
9.42090 1.29988 13.41387 0.020450 -0.003770 0.013755
8.15142 2.71367 8.21244 -0.001414 0.021573 0.005360
9.91544 5.03768 9.46468 -0.000895 0.007280 0.012135
7.82930 5.00535 14.71328 0.009732 0.011817 0.014038
11.83973 4.83276 5.90368 0.021391 0.007906 0.002126
7.49930 7.59256 16.30896 0.012257 -0.003514 0.004826
9.08182 9.75943 2.56901 -0.012447 0.003443 -0.011148
7.26462 8.12074 7.72937 -0.026528 0.021262 -0.002883
9.13692 6.05661 12.28149 0.011383 -0.012528 0.006664
8.95377 10.91926 13.93041 0.013913 0.002074 0.015862
10.31139 14.49541 16.72354 -0.008286 -0.008216 0.014719
10.73172 12.69999 8.24366 0.021420 -0.007028 0.006938
7.36711 14.80608 3.37906 -0.009435 -0.002213 -0.002312
7.00109 12.24575 8.35176 -0.014854 -0.004601 -0.016097
11.35014 11.81529 15.58896 -0.024323 -0.014204 -0.007510
6.87347 14.27289 10.85176 0.003856 -0.037448 -0.009784
9.46131 15.08652 12.35034 0.009344 -0.008690 0.018340
15.44795 0.83265 6.14068 0.023315 -0.023741 0.025071
13.53321 4.96238 1.74913 0.011816 -0.002207 0.003695
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11.97157 5.23139 13.87384 0.002166 0.002326 0.008088
15.67719 15.65675 12.63472 -0.002873 -0.001463 -0.001071
15.38527 10.42135 0.89860 0.010852 0.010495 0.004154
7.52709 3.69013 1.59851 0.004035 -0.006122 0.006103
8.13789 2.03126 13.59158 -0.001307 -0.004114 0.001200
12.85211 8.10109 2.28305 -0.007105 0.003215 0.000202
13.96896 9.75846 7.00716 0.001757 -0.004084 -0.006347
1.15414 0.76428 6.44874 -0.003648 0.004008 -0.008483
15.67277 2.85873 15.26938 -0.000268 0.002441 -0.003735
3.32148 7.73772 2.26952 -0.007199 -0.001139 -0.009755
5.69652 8.82088 4.40286 -0.004640 0.003513 -0.003760
2.29795 9.42802 12.08618 0.002358 -0.002595 0.009075
0.52430 14.38378 8.46659 -0.000187 0.002718 0.001172
0.74742 10.72685 8.61551 -0.009302 -0.006240 -0.004746
10.31028 2.83833 11.74153 0.001829 0.002517 0.006015
8.14119 1.56312 10.35427 0.011523 -0.008906 0.004007
8.04016 9.07108 4.68551 -0.002336 -0.001396 0.006788
7.27967 6.91546 5.64075 -0.004351 -0.000122 -0.001747
10.20869 8.25334 11.85407 0.000957 0.017296 -0.019989
9.15227 13.10340 3.20003 0.001438 -0.003527 0.002957
12.49291 15.60021 1.74322 0.002295 0.013027 0.001355
14.13945 2.91635 6.40301 0.004696 0.008987 -0.000135
15.57126 7.69692 3.69354 -0.004426 -0.005565 -0.010388
1.22928 4.35540 4.37436 0.011652 -0.010676 -0.005739
15.03354 5.36740 16.69494 0.008597 -0.010281 0.006417
11.78357 7.81024 5.18791 -0.007026 -0.003036 0.008534
0.66558 2.45045 6.41158 0.002238 -0.007333 -0.009935
15.07682 2.32684 0.07016 0.010141 0.004296 0.009854
4.92964 7.79430 1.53266 0.000334 -0.001055 -0.002095
4.01259 9.11445 4.88955 0.002368 -0.009979 0.000185
2.55499 9.23652 13.84030 -0.001419 -0.009448 0.000482
1.51823 14.69021 7.05539 0.001148 0.009070 -0.002951
2.16935 10.68633 9.67849 0.007095 -0.009358 0.003495
10.97219 3.17604 13.34141 -0.001941 -0.002689 -0.003029
6.63933 2.48139 10.14863 -0.016181 0.002794 -0.001903
9.17351 10.41443 4.93492 0.000834 0.005050 -0.003445
7.96906 5.90322 6.92459 0.006346 -0.007428 -0.001652
10.04272 7.91217 13.58114 -0.001124 0.012134 0.007568
9.83870 14.72425 3.48215 -0.000108 -0.004380 0.001851
12.11474 1.98539 1.49452 0.007678 0.002334 0.002208
14.64436 2.69975 4.70527 0.004940 0.009801 -0.004433
0.54666 7.13921 3.42924 -0.000891 -0.003447 -0.003604
0.08874 3.08635 3.89754 0.009725 -0.012750 0.005478
14.67924 6.85953 0.79906 0.009991 0.018873 0.007686
13.38317 8.57195 5.09835 -0.003001 -0.004372 0.001092
10.09644 13.91876 1.29641 -0.001833 0.004027 -0.005535
13.75532 1.41292 1.92029 0.011815 -0.010081 0.010409
11.64244 1.23732 15.35533 0.002242 -0.005088 0.004055
15.27059 4.97187 5.49385 -0.012017 -0.007885 0.034136
13.30837 1.74253 5.37097 -0.016682 -0.000541 -0.006112
15.04318 10.36611 4.45715 0.001704 0.001299 0.006957
11.96141 9.54387 5.53653 -0.009546 -0.001628 0.006335
1.17064 12.59207 11.73425 -0.006073 -0.005564 0.009334
1.80483 10.71538 13.21735 -0.002333 0.003982 -0.000122
9.78600 6.37374 8.90186 0.002382 0.012963 0.001780
11.61794 1.81177 12.40118 0.001287 0.000873 0.004850
12.87325 2.47248 3.05246 -0.003242 0.002951 -0.003831
9.51375 0.13736 15.42696 0.006564 0.003793 -0.008096
5.34926 8.77776 12.72194 0.007309 0.005673 0.000024
7.00583 9.68410 10.00532 0.000563 -0.002961 0.002885
8.95327 12.38469 12.18658 0.008217 -0.015977 0.003189
5.65259 10.52985 7.83837 0.002710 -0.004033 -0.006991
8.74459 9.97336 10.31670 -0.006629 -0.007907 0.006712
7.93661 8.50196 10.95413 -0.000330 -0.001138 -0.005785
7.92998 11.77822 14.58224 0.001076 -0.003900 -0.001100
11.33442 7.12618 12.63800 0.034224 -0.013045 -0.000336
4.19236 8.57204 6.82671 -0.003819 0.016053 -0.000069
3.55851 8.55981 0.70558 -0.000401 -0.004212 0.006723
11.70664 3.61607 6.73985 0.002081 0.042233 -0.027602
8.95752 7.16736 6.17435 0.006337 0.000525 -0.006507
10.44551 11.79189 9.37960 0.006836 0.010336 -0.011327
9.04020 13.85643 4.82208 0.003809 -0.008118 -0.015126
13.23838 5.32351 5.81635 -0.023433 -0.032539 0.004092
7.55864 10.73340 4.27094 0.000620 0.000576 -0.007849
5.18825 10.44554 4.92565 -0.002328 -0.012303 0.001501
4.06838 13.00998 3.87309 0.003368 0.001753 -0.000786
4.43733 1.25511 2.78356 0.003939 0.000696 0.004708
3.17445 0.56009 5.86439 -0.003471 0.004100 0.003709
14.33694 11.49413 8.66778 0.012902 -0.003460 -0.003475
10.13355 8.39508 8.37731 0.013958 -0.001103 -0.008817
4.92548 14.35881 5.72040 -0.002311 -0.004442 -0.001160
6.15975 13.57804 6.68118 -0.000274 0.003837 0.000521
11.87754 6.89648 10.16644 0.000851 -0.000118 0.002048
13.62433 12.46312 11.83477 -0.001181 -0.003201 0.002581
13.25155 11.61009 6.44547 -0.001435 -0.003847 -0.007717
12.89441 13.56146 9.95547 0.001263 -0.009383 -0.015403
0.29097 3.08951 1.17336 0.009271 0.001388 -0.005624
2.42810 6.60052 5.06036 -0.004154 0.008480 0.000689
1.43032 15.02866 13.28621 -0.012211 -0.002746 -0.002199
5.14315 13.11168 11.79164 -0.003379 0.003087 0.002016
13.57511 14.08249 16.39534 -0.000804 0.002763 0.005346
13.20579 0.18119 12.53863 0.002745 -0.000810 -0.000676
-----------------------------------------------------------------------------------
total drift: 0.088991 -0.020359 -0.080578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1268731446 eV
energy without entropy= -2429.1682209219 energy(sigma->0) = -2429.14065574
d Force = 0.1338394E-02[ 0.410E-03, 0.227E-02] d Energy = 0.1006028E-02 0.332E-03
d Force = 0.8453175E-02[ 0.106E-01, 0.631E-02] d Ewald = 0.8453871E-02-0.696E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1296519E-02 (-0.1239959E-01)
number of electron 1276.0000603 magnetization
augmentation part 63.0243068 magnetization
free energy = -0.242912816983E+04 energy without entropy= -0.242916934931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1646033E-03 (-0.3139651E-03)
number of electron 1276.0000603 magnetization
augmentation part 63.0251259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
0.9322
free energy = -0.242912833443E+04 energy without entropy= -0.242917134040E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.1383704E-03 (-0.1507547E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0248188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341 1.1341
free energy = -0.242912819606E+04 energy without entropy= -0.242917344888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.1767372E-03 (-0.1348113E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0247624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
1.1249 1.1249 0.2251
free energy = -0.242912801933E+04 energy without entropy= -0.242917638862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1222640E-03 (-0.1129684E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0249982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
0.7431 1.5387 1.0041 0.4313
free energy = -0.242912814159E+04 energy without entropy= -0.242917462949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1212755E-03 (-0.1980616E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0246512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
1.9448 1.8390 0.8686 0.8686 0.3995
free energy = -0.242912826287E+04 energy without entropy= -0.242917168438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1604672E-03 (-0.2951951E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0250823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.6833 2.0352 0.9254 0.7937 0.7937 0.3822
free energy = -0.242912842333E+04 energy without entropy= -0.242916797348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1221675E-03 (-0.3254202E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0248453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
3.0562 2.0480 0.8161 0.8161 0.8169 0.8169 0.3749
free energy = -0.242912854550E+04 energy without entropy= -0.242916537458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.6663740E-04 (-0.1220840E-04)
number of electron 1276.0000603 magnetization
augmentation part 63.0248401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
3.3401 2.0442 0.9648 0.9648 0.8362 0.7466 0.3992 0.4509
free energy = -0.242912861214E+04 energy without entropy= -0.242916405253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4309593E-04 (-0.3883570E-05)
number of electron 1276.0000603 magnetization
augmentation part 63.0248281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
3.6371 2.0250 1.1629 1.1629 0.8852 0.6010 0.6010 0.6693 0.3771
free energy = -0.242912865523E+04 energy without entropy= -0.242916313135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3982299E-04 (-0.1945121E-05)
number of electron 1276.0000603 magnetization
augmentation part 63.0248111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
3.8637 2.0171 1.2921 1.2921 0.8915 0.6365 0.6365 0.6725 0.3958 0.3958
free energy = -0.242912869506E+04 energy without entropy= -0.242916235078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.7420458E-05 (-0.3305802E-05)
number of electron 1276.0000603 magnetization
augmentation part 63.0248111 magnetization
free energy = -0.242912868764E+04 energy without entropy= -0.242916256908E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4300 2 -89.1986 3 -87.7233 4 -88.6398 5 -88.9645
6 -89.3036 7 -89.2976 8 -88.9046 9 -88.1790 10 -88.9229
11 -88.7797 12 -87.5346 13 -88.5674 14 -88.5614 15 -87.9666
16 -88.4498 17 -89.3424 18 -88.3323 19 -89.4751 20 -89.0779
21 -87.2520 22 -88.6919 23 -87.7381 24 -88.5001 25 -88.9810
26 -88.1351 27 -88.5712 28 -88.0320 29 -88.6959 30 -88.0931
31 -88.1050 32 -88.6174 33 -88.5737 34 -87.8048 35 -87.7704
36 -88.1191 37 -88.4893 38 -88.2661 39 -88.2380 40 -88.4165
41 -88.0405 42 -88.0803 43 -88.7090 44 -89.1613 45 -89.3378
46 -88.6514 47 -87.8635 48 -88.3973 49 -87.8688 50 -88.7444
51 -88.4535 52 -89.1826 53 -89.0165 54 -87.5479 55 -89.0169
56 -88.3439 57 -88.9507 58 -88.4408 59 -88.7634 60 -88.1621
61 -89.2483 62 -89.0387 63 -88.8372 64 -89.1482 65 -89.4107
66 -88.5212 67 -88.6990 68 -88.7787 69 -88.0928 70 -75.1619
71 -75.5544 72 -75.2908 73 -75.0656 74 -75.1269 75 -74.8341
76 -75.1638 77 -75.4556 78 -74.9801 79 -75.3866 80 -75.0205
81 -74.6893 82 -74.7606 83 -75.1859 84 -75.4452 85 -74.9439
86 -75.0474 87 -74.8310 88 -75.2330 89 -75.3088 90 -75.3435
91 -75.0097 92 -75.7069 93 -75.3049 94 -74.9711 95 -75.1026
96 -75.3620 97 -74.3239 98 -75.0429 99 -75.0944 100 -75.4077
101 -75.2272 102 -74.6067 103 -74.6570 104 -75.1918 105 -75.2251
106 -75.3044 107 -74.9088 108 -75.1254 109 -74.8915 110 -75.4440
111 -75.0906 112 -74.7659 113 -74.8839 114 -74.6134 115 -75.1814
116 -74.4816 117 -75.3972 118 -75.0246 119 -74.7557 120 -74.8095
121 -74.7530 122 -75.1989 123 -74.9348 124 -75.5380 125 -74.2605
126 -75.1051 127 -75.0180 128 -74.8527 129 -75.2747 130 -74.9226
131 -74.7635 132 -75.2840 133 -75.1178 134 -75.1502 135 -74.6479
136 -74.6930 137 -74.8603 138 -74.9121 139 -75.1859 140 -75.0745
141 -75.0889 142 -75.3998 143 -75.2068 144 -74.3685 145 -74.9211
146 -75.2205 147 -75.2024 148 -75.2089 149 -75.2152 150 -74.4080
151 -75.0460 152 -75.1250 153 -74.9900 154 -75.1466 155 -75.0029
156 -75.1812 157 -74.6708 158 -75.2433 159 -75.2010 160 -75.1913
161 -75.0880 162 -75.4312 163 -75.3238 164 -75.0229 165 -75.2096
166 -74.9083 167 -74.8592 168 -74.9295 169 -74.7622 170 -74.5889
171 -75.4255 172 -52.2837 173 -52.7749 174 -52.6438 175 -52.6385
176 -52.3513 177 -52.2016 178 -52.3699 179 -52.2706 180 -52.1425
181 -52.6917 182 -52.6826 183 -52.6297 184 -52.6651 185 -52.4903
186 -52.2980 187 -52.2816 188 -52.4146 189 -52.0666 190 -52.3027
191 -52.2352 192 -52.0010 193 -52.5116 194 -52.5480 195 -52.4124
196 -52.3795 197 -52.3817 198 -54.0117 199 -52.4258 200 -52.2476
201 -55.8189 202 -52.3463 203 -52.3098 204 -52.1759 205 -52.3392
206 -53.8420 207 -52.2576 208 -52.5931 209 -52.4032 210 -52.0028
211 -52.2093 212 -51.9589 213 -52.4415 214 -51.9656 215 -52.2107
216 -52.6214 217 -35.5220 218 -34.8300 219 -34.6979 220 -35.3062
221 -35.0015 222 -34.7246 223 -35.2088 224 -35.1411 225 -35.2261
226 -35.0060 227 -35.2907 228 -35.1008 229 -39.5509 230 -38.0395
231 -39.2950 232 -38.5860 233 -38.1917 234 -38.8315 235 -38.9140
236 -37.8446 237 -38.3402 238 -39.3986 239 -38.2466 240 -39.3182
241 -34.8049 242 -35.8275 243 -34.8064 244 -35.2383 245 -34.9325
246 -35.4184 247 -35.2956 248 -39.7408 249 -34.8996 250 -35.1408
251 -34.9136 252 -34.8045 253 -34.8742 254 -34.9052 255 -34.9552
256 -35.1592 257 -38.8445 258 -35.0946 259 -35.0905 260 -35.0312
261 -34.6712 262 -36.1371 263 -36.5425 264 -36.4297 265 -36.2736
266 -36.1120 267 -36.6495 268 -36.4872 269 -36.4530 270 -36.3568
271 -36.0797 272 -35.9904 273 -36.0637 274 -36.1525 275 -36.3220
276 -36.3231 277 -36.1328 278 -37.0605 279 -36.1934 280 -36.0996
281 -36.1750 282 -35.8672 283 -35.7667 284 -35.7482 285 -36.2492
286 -36.5025 287 -36.0753 288 -36.5923 289 -36.4139 290 -36.2123
291 -36.0483 292 -36.7509 293 -36.5703 294 -36.3903 295 -36.3267
296 -36.0990 297 -35.9243 298 -36.0637 299 -36.0700 300 -36.3808
301 -36.1929 302 -36.1825 303 -36.9211 304 -36.1663 305 -36.0035
306 -36.0980 307 -35.8522 308 -35.8285 309 -35.7343 310 -35.9777
311 -36.3479 312 -36.2298 313 -36.5426 314 -36.3917 315 -36.2769
316 -36.0067 317 -36.4934 318 -36.5849 319 -36.4776 320 -36.3707
321 -36.2344 322 -35.8754 323 -36.2210 324 -36.0851 325 -36.3911
326 -36.2172 327 -35.9938 328 -36.2207 329 -36.1868 330 -36.1520
331 -36.0183 332 -35.9361 333 -35.8997 334 -36.0356 335 -36.4410
336 -35.1427 337 -34.7427 338 -34.9995 339 -35.1645 340 -36.9027
341 -36.5343 342 -35.9183 343 -36.2427 344 -36.5175 345 -36.3676
346 -36.4156 347 -35.9335 348 -36.5803 349 -36.3437 350 -36.3927
351 -36.3338 352 -35.9532 353 -39.4590 354 -36.0071 355 -36.7909
356 -36.5246 357 -36.3570 358 -36.2363 359 -36.7251 360 -36.2532
361 -36.0639 362 -36.1204 363 -36.5556 364 -36.3837 365 -36.4634
366 -35.8094 367 -36.6171 368 -36.2902 369 -36.0633 370 -36.2784
371 -36.1657 372 -35.9978 373 -36.1831 374 -36.5788 375 -36.5427
376 -36.3876 377 -36.3839 378 -35.0446 379 -36.2048 380 -38.0009
381 -34.6100 382 -36.1786 383 -35.3834 384 -36.3508 385 -34.9157
386 -36.3897 387 -35.0240 388 -35.8464 389 -36.2317 390 -38.6056
391 -39.2689 392 -36.3363 393 -38.7466 394 -39.2460 395 -36.3290
396 -36.3289 397 -34.9245 398 -36.2736 399 -35.3095 400 -36.0811
401 -34.4779 402 -36.1242 403 -34.7073 404 -36.1566 405 -34.5007
406 -36.2766 407 -36.1502 408 -35.2530 409 -35.5517 410 -38.7937
411 -35.1731 412 -38.6331 413 -35.5567 414 -39.2655 415 -34.8429
416 -38.7314 417 -35.1658 418 -38.5986 419 -34.6046 420 -39.0541
421 -35.0126 422 -39.3055 423 -34.7621 424 -38.3117
E-fermi : -0.5323 XC(G=0): -7.8356 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1026 2.00000
2 -20.6008 2.00000
3 -20.4679 2.00000
4 -20.4241 2.00000
5 -20.4017 2.00000
6 -20.3484 2.00000
7 -20.2909 2.00000
8 -20.2779 2.00000
9 -20.2677 2.00000
10 -20.2058 2.00000
11 -20.1343 2.00000
12 -20.1196 2.00000
13 -20.1139 2.00000
14 -20.0588 2.00000
15 -20.0315 2.00000
16 -19.9931 2.00000
17 -19.8843 2.00000
18 -19.8693 2.00000
19 -19.8484 2.00000
20 -19.8103 2.00000
21 -19.7932 2.00000
22 -19.7832 2.00000
23 -19.7425 2.00000
24 -19.7313 2.00000
25 -19.7027 2.00000
26 -19.6939 2.00000
27 -19.6479 2.00000
28 -19.6390 2.00000
29 -19.6176 2.00000
30 -19.6059 2.00000
31 -19.5801 2.00000
32 -19.5612 2.00000
33 -19.5495 2.00000
34 -19.5267 2.00000
35 -19.5049 2.00000
36 -19.4930 2.00000
37 -19.4607 2.00000
38 -19.4526 2.00000
39 -19.4068 2.00000
40 -19.3996 2.00000
41 -19.3597 2.00000
42 -19.3551 2.00000
43 -19.3330 2.00000
44 -19.3061 2.00000
45 -19.2994 2.00000
46 -19.2795 2.00000
47 -19.2324 2.00000
48 -19.2281 2.00000
49 -19.2184 2.00000
50 -19.2095 2.00000
51 -19.1941 2.00000
52 -19.1863 2.00000
53 -19.1593 2.00000
54 -19.1415 2.00000
55 -19.1192 2.00000
56 -19.0934 2.00000
57 -19.0781 2.00000
58 -19.0556 2.00000
59 -19.0353 2.00000
60 -19.0149 2.00000
61 -19.0046 2.00000
62 -18.9945 2.00000
63 -18.9901 2.00000
64 -18.9847 2.00000
65 -18.9797 2.00000
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822 8.0050 0.00000
823 8.0141 0.00000
824 8.0242 0.00000
825 8.0347 0.00000
826 8.0569 0.00000
827 8.0638 0.00000
828 8.0779 0.00000
829 8.1020 0.00000
830 8.1124 0.00000
831 8.1184 0.00000
832 8.1434 0.00000
833 8.1524 0.00000
834 8.1628 0.00000
835 8.1773 0.00000
836 8.1868 0.00000
837 8.2059 0.00000
838 8.2153 0.00000
839 8.2321 0.00000
840 8.2504 0.00000
841 8.2599 0.00000
842 8.2682 0.00000
843 8.2774 0.00000
844 8.2901 0.00000
845 8.2947 0.00000
846 8.3152 0.00000
847 8.3417 0.00000
848 8.3479 0.00000
849 8.3560 0.00000
850 8.3797 0.00000
851 8.3989 0.00000
852 8.4079 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.520 0.001 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
0.001 0.002 4.259 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.260 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.260 0.004 -0.000 7.942
0.003 0.004 7.940 -0.004 0.004 14.815 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.819 -0.001
0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.819
total augmentation occupancy for first ion, spin component: 1
9.703 -4.717 0.072 1.208 1.118 -0.040 -0.510 -0.463
-4.717 2.459 -0.061 -0.947 -0.833 0.032 0.362 0.313
0.072 -0.061 4.504 -0.621 0.281 -1.310 0.326 -0.196
1.208 -0.947 -0.621 4.701 -0.044 0.325 -1.417 0.023
1.118 -0.833 0.281 -0.044 4.873 -0.196 0.021 -1.482
-0.040 0.032 -1.310 0.325 -0.196 0.401 -0.141 0.092
-0.510 0.362 0.326 -1.417 0.021 -0.141 0.444 -0.011
-0.463 0.313 -0.196 0.023 -1.482 0.092 -0.011 0.472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.31313 -9190.85237 -8238.15755 -594.12063 -255.71873 -630.32158
Hartree 10527.51534 10757.40371 11580.37185 -383.08353 -143.53106 -556.83570
E(xc) -5347.67213 -5348.36960 -5348.53511 -0.26840 -0.91809 -0.31599
Local -17250.09737-17438.80003-19241.58113 964.99892 341.43117 1189.39922
n-local -909.40928 -911.09326 -914.64648 -4.36720 3.80592 -2.41901
augment 346.36965 347.04938 349.57179 1.18767 2.09091 0.98732
Kinetic 20563.49614 20560.49269 20578.92282 17.43848 49.56509 -6.52367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4963948 -27.5550999 -37.4394435 1.7853125 -3.2747947 -6.0294233
in kB -7.3845156 -9.4658228 -12.8613266 0.6132967 -1.1249688 -2.0712482
external PRESSURE = -9.9038883 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.837E+02 0.166E+02 0.149E-11 -.306E-12 0.377E-12 -.127E+03 -.837E+02 -.167E+02 -.514E-02 -.124E-01 -.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16386 0.82846 15.93665 0.000680 0.001623 0.002886
3.83396 1.28110 7.95687 -0.004161 0.005058 -0.004622
1.10827 4.07361 1.93679 0.009812 -0.009603 0.024008
4.31971 5.42538 5.02841 -0.002023 -0.001442 -0.002302
0.85162 1.43903 8.63870 0.011933 0.000234 -0.014656
2.92042 1.27613 15.01490 0.004108 0.001541 0.001947
0.12428 3.15195 11.11214 -0.009295 -0.009339 -0.007151
2.89462 3.39907 12.69612 0.001202 0.009983 -0.003816
0.96489 6.20964 16.46038 0.003951 -0.000808 0.002787
4.50233 7.31254 7.53039 0.005223 -0.010416 -0.010054
1.39527 10.84220 2.37449 -0.002848 -0.003914 0.007201
4.36825 9.95519 2.62592 0.001953 -0.008719 -0.006619
1.68915 6.49733 8.04259 -0.004040 -0.017483 0.021149
3.53209 5.55464 14.79843 0.018110 0.002450 -0.002812
0.33278 12.00456 10.64737 -0.009426 -0.007747 0.002102
4.24157 10.74951 12.90077 -0.008440 0.006426 -0.002261
1.65862 12.86461 16.75967 -0.008987 -0.003797 -0.000656
3.93197 14.28912 4.60597 -0.006736 0.007024 -0.004794
1.18136 15.71354 1.43440 -0.001970 0.003679 0.005215
3.44093 0.21264 3.03935 -0.002969 0.009329 0.003579
2.22212 12.63509 8.16584 0.010848 -0.002720 -0.003856
4.26186 12.85085 15.16580 0.004412 0.003012 0.000436
0.67193 16.10408 10.86505 0.002903 0.006931 0.007316
2.85946 15.24803 13.58552 -0.004015 0.005392 -0.004118
5.75388 1.06653 16.09897 0.007904 -0.000090 -0.007512
10.74168 0.17482 6.25016 0.011233 -0.007170 0.001000
8.00343 3.11715 0.31132 -0.004941 0.001898 0.007593
10.72492 4.76854 2.94999 0.012575 0.009895 0.023993
6.47348 0.25637 9.14984 -0.010034 -0.004489 0.002606
9.42105 1.29977 13.41407 0.007286 -0.003974 0.001776
8.15142 2.71406 8.21254 0.002089 0.016865 0.001102
9.91524 5.03783 9.46489 0.000462 0.012610 -0.010538
7.82953 5.00553 14.71333 0.005813 0.003415 0.006768
11.83913 4.83263 5.90396 0.040114 0.012267 0.013143
7.49967 7.59254 16.30901 0.001341 -0.006116 0.001513
9.08149 9.75942 2.56881 0.002823 0.002560 -0.002807
7.26445 8.12114 7.72933 -0.013347 0.007173 -0.006632
9.13710 6.05655 12.28159 0.006215 -0.009661 -0.005761
8.95410 10.91927 13.93067 0.003602 0.001780 0.008073
10.31131 14.49532 16.72371 -0.004679 -0.002412 0.008183
10.73221 12.69990 8.24364 0.007283 0.000673 0.001806
7.36691 14.80608 3.37877 -0.004658 0.000914 0.000893
7.00094 12.24562 8.35160 -0.006284 -0.004790 -0.005264
11.34995 11.81507 15.58896 -0.006086 -0.001446 -0.000990
6.87350 14.27241 10.85155 0.002949 -0.015272 -0.005278
9.46141 15.08637 12.35053 0.001748 0.000075 0.008138
15.44811 0.83247 6.14107 0.010652 -0.006508 0.016756
13.53367 4.96235 1.74953 0.000117 -0.040182 0.004348
15.71644 5.29646 4.11077 -0.005009 0.002296 0.007815
11.66865 0.94997 9.14917 -0.000486 0.008551 -0.001880
13.94546 1.11534 15.03148 0.000518 0.010172 -0.009067
12.82626 3.77639 9.60010 -0.015872 0.007069 0.005895
14.51452 4.95281 11.90694 -0.007726 -0.001090 0.001932
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13.96872 9.75838 7.00703 0.000115 -0.001064 -0.007412
1.15397 0.76421 6.44879 -0.000121 0.000840 -0.009986
15.67275 2.85886 15.26929 -0.000851 -0.001457 -0.001406
3.32110 7.73776 2.26918 -0.006669 -0.001393 -0.009591
5.69648 8.82071 4.40267 -0.002746 0.000924 -0.004079
2.29802 9.42783 12.08641 0.001784 -0.002886 0.007320
0.52398 14.38406 8.46656 0.000282 0.001267 0.000860
0.74716 10.72650 8.61552 -0.006736 -0.004462 -0.003333
10.31034 2.83843 11.74167 0.001034 0.001139 0.005930
8.14115 1.56280 10.35435 0.008774 -0.007239 0.001843
8.04004 9.07137 4.68592 0.000285 0.002379 0.003216
7.27990 6.91517 5.64043 -0.004221 0.000575 -0.000312
10.20899 8.25342 11.85350 0.002475 0.008267 -0.012513
9.15199 13.10326 3.19971 0.001056 -0.000173 0.004221
12.49291 15.60049 1.74381 -0.000486 0.007498 0.007771
14.13959 2.91678 6.40271 0.003444 0.009461 -0.001248
15.57145 7.69688 3.69309 -0.001739 -0.007389 -0.008865
1.23010 4.35505 4.37386 0.017480 -0.008858 -0.000195
15.03371 5.36741 16.69511 0.004703 -0.007058 0.005097
11.78308 7.81015 5.18791 -0.008766 -0.007158 0.010875
0.66574 2.45035 6.41148 0.000761 -0.007256 -0.010429
15.07690 2.32690 0.07025 0.007977 0.004873 0.009492
4.92949 7.79421 1.53249 -0.002563 -0.000089 -0.001780
4.01265 9.11379 4.88943 -0.001792 -0.011742 0.001671
2.55508 9.23631 13.84041 -0.001194 -0.007584 -0.000217
1.51822 14.69028 7.05553 -0.002807 0.003301 0.000044
2.16933 10.68621 9.67858 0.002961 -0.006468 0.001207
10.97202 3.17597 13.34150 -0.002633 -0.003974 -0.002636
6.63894 2.48113 10.14853 -0.012198 0.000877 -0.003092
9.17337 10.41487 4.93486 0.004006 0.006014 -0.003647
7.96938 5.90329 6.92466 0.006262 -0.001823 -0.003356
10.04302 7.91271 13.58094 -0.000201 0.008855 0.002113
9.83859 14.72416 3.48206 -0.003298 -0.006612 0.002219
12.11530 1.98551 1.49460 0.009538 -0.001086 0.006285
14.64466 2.69991 4.70513 0.005774 0.011357 -0.007479
0.54697 7.13958 3.42918 0.003239 -0.002616 -0.008667
0.08943 3.08622 3.89723 0.005732 -0.018967 0.008534
14.67978 6.85988 0.79920 0.003409 0.008754 0.001431
13.38276 8.57181 5.09837 -0.004786 -0.004812 0.000887
10.09630 13.91876 1.29638 -0.002767 0.002296 -0.002255
13.75604 1.41306 1.92097 0.010778 -0.010767 0.014100
11.64254 1.23702 15.35525 0.001775 -0.004738 0.004208
15.27126 4.97132 5.49440 0.001809 0.002205 0.004834
13.30830 1.74274 5.37070 -0.013158 0.002091 -0.005567
15.04322 10.36631 4.45717 -0.005121 0.000052 0.004680
11.96096 9.54393 5.53647 -0.009703 -0.002569 0.005251
1.17075 12.59212 11.73400 -0.007522 -0.006965 0.008119
1.80475 10.71536 13.21747 0.001250 -0.000287 -0.000934
9.78605 6.37409 8.90215 0.001537 0.010766 0.003465
11.61792 1.81172 12.40137 -0.001205 0.001961 0.005121
12.87319 2.47244 3.05254 -0.002258 0.003014 0.005026
9.51373 0.13708 15.42677 0.005815 0.003244 -0.007392
5.34959 8.77805 12.72208 0.006694 0.003065 0.000564
7.00573 9.68364 10.00511 -0.000816 -0.001016 0.004117
8.95361 12.38448 12.18675 0.003872 -0.006782 0.000247
5.65252 10.52975 7.83830 0.002906 0.005408 0.001951
8.74432 9.97305 10.31718 -0.003831 -0.004592 0.005821
7.93651 8.50164 10.95391 -0.000926 -0.003502 -0.004314
7.93012 11.77823 14.58236 0.002416 -0.004593 -0.001224
11.33491 7.12569 12.63785 0.019747 -0.006773 -0.001520
4.19249 8.57227 6.82665 -0.002020 0.011325 0.003395
3.55840 8.55981 0.70546 -0.002770 -0.002555 0.000786
11.70603 3.61619 6.73951 -0.000697 0.038382 -0.024976
8.95772 7.16756 6.17431 0.001743 -0.001170 -0.004424
10.44590 11.79194 9.37938 0.006060 0.007915 -0.008114
9.04014 13.85606 4.82168 0.002888 -0.008349 -0.010509
13.23728 5.32349 5.81667 -0.029803 -0.031497 0.003827
7.55852 10.73357 4.27084 0.001150 0.000765 -0.009055
5.18810 10.44489 4.92598 -0.001969 -0.008481 0.003015
4.06824 13.00998 3.87303 0.003289 0.003901 -0.000317
4.43724 1.25517 2.78368 0.003592 0.000466 0.004839
3.17409 0.56005 5.86439 -0.003180 0.004124 0.003923
14.33743 11.49421 8.66741 0.011555 -0.002055 -0.004419
10.13399 8.39574 8.37702 0.012097 -0.001855 -0.007797
4.92554 14.35860 5.72039 -0.003208 -0.004084 -0.002995
6.15972 13.57830 6.68158 0.010253 -0.001428 0.003164
11.87748 6.89648 10.16628 0.003206 0.008592 -0.000848
13.62438 12.46299 11.83495 -0.000626 -0.001067 0.001371
13.25162 11.60994 6.44513 -0.001134 -0.002545 -0.005180
12.89452 13.56130 9.95525 0.004639 -0.001952 0.000127
0.29181 3.08974 1.17260 0.008013 -0.000015 -0.007808
2.42810 6.60067 5.06018 -0.001988 0.006779 -0.001088
1.43018 15.02866 13.28629 -0.011028 -0.002960 -0.001569
5.14325 13.11167 11.79176 -0.002728 0.005975 0.002482
13.57537 14.08256 16.39564 -0.001686 0.002192 0.005186
13.20608 0.18102 12.53836 0.007705 0.004538 -0.000619
-----------------------------------------------------------------------------------
total drift: 0.089473 -0.010442 -0.067308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1286876359 eV
energy without entropy= -2429.1625690842 energy(sigma->0) = -2429.13998145
d Force = 0.1475721E-02[ 0.106E-02, 0.189E-02] d Energy = 0.1814491E-02-0.339E-03
d Force = 0.1042121E+00[ 0.103E+00, 0.105E+00] d Ewald = 0.1042112E+00 0.893E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001814 1 .order -0.001476 -0.001895 -0.001057
(g-gl).g = 0.312E-02 g.g = 0.629E-02 gl.gl = 0.891E-02
g(Force) = 0.629E-02 g(Stress)= 0.000E+00 ortho = 0.981E-03
gamma = 0.35055
trial = 0.28546
opt step = 0.37198 (harmonic = 0.64547) maximal distance =0.00116894
next E = -2429.128857 (d E = -0.00198)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2641203E-03 (-0.1139072E-02)
number of electron 1276.0000602 magnetization
augmentation part 63.0245965 magnetization
free energy = -0.242912895918E+04 energy without entropy= -0.242916268264E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.4125293E-04 (-0.4783511E-04)
number of electron 1276.0000602 magnetization
augmentation part 63.0253362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
0.9513
free energy = -0.242912891792E+04 energy without entropy= -0.242916389794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.2686516E-04 (-0.2635345E-04)
number of electron 1276.0000602 magnetization
augmentation part 63.0246636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
1.2611 0.5053
free energy = -0.242912889106E+04 energy without entropy= -0.242916447583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.3095456E-04 (-0.7375017E-05)
number of electron 1276.0000602 magnetization
augmentation part 63.0249784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
1.6502 1.1330 0.4780
free energy = -0.242912886010E+04 energy without entropy= -0.242916528060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.4401834E-04 (-0.2964768E-05)
number of electron 1276.0000602 magnetization
augmentation part 63.0249235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.2559 0.8409 0.8409 0.4470
free energy = -0.242912881609E+04 energy without entropy= -0.242916641231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.8762814E-05 (-0.4300675E-05)
number of electron 1276.0000602 magnetization
augmentation part 63.0249235 magnetization
free energy = -0.242912880732E+04 energy without entropy= -0.242916674899E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4295 2 -89.1989 3 -87.7298 4 -88.6414 5 -88.9648
6 -89.3031 7 -89.2971 8 -88.9040 9 -88.1793 10 -88.9237
11 -88.7787 12 -87.5323 13 -88.5687 14 -88.5612 15 -87.9653
16 -88.4483 17 -89.3407 18 -88.3323 19 -89.4760 20 -89.0788
21 -87.2512 22 -88.6904 23 -87.7367 24 -88.4994 25 -88.9812
26 -88.1362 27 -88.5717 28 -88.0402 29 -88.6956 30 -88.0907
31 -88.1054 32 -88.6176 33 -88.5728 34 -87.8213 35 -87.7682
36 -88.1144 37 -88.4892 38 -88.2650 39 -88.2367 40 -88.4152
41 -88.0393 42 -88.0795 43 -88.7081 44 -89.1596 45 -89.3366
46 -88.6496 47 -87.8655 48 -88.4042 49 -87.8811 50 -88.7445
51 -88.4515 52 -89.1835 53 -89.0159 54 -87.5353 55 -89.0192
56 -88.3423 57 -88.9509 58 -88.4414 59 -88.7597 60 -88.1620
61 -89.2469 62 -89.0375 63 -88.8372 64 -89.1478 65 -89.4117
66 -88.5211 67 -88.6959 68 -88.7767 69 -88.0871 70 -75.1629
71 -75.5572 72 -75.2923 73 -75.0679 74 -75.1275 75 -74.8329
76 -75.1623 77 -75.4556 78 -74.9799 79 -75.3856 80 -75.0198
81 -74.6928 82 -74.7577 83 -75.1866 84 -75.4472 85 -74.9416
86 -75.0456 87 -74.8306 88 -75.2312 89 -75.3095 90 -75.3424
91 -75.0111 92 -75.7100 93 -75.3070 94 -74.9691 95 -75.1027
96 -75.3603 97 -74.3227 98 -75.0401 99 -75.0906 100 -75.4083
101 -75.2276 102 -74.6239 103 -74.6690 104 -75.1917 105 -75.2252
106 -75.3026 107 -74.9090 108 -75.1278 109 -74.8929 110 -75.4446
111 -75.0910 112 -74.7631 113 -74.8792 114 -74.6069 115 -75.1823
116 -74.4825 117 -75.3962 118 -75.0235 119 -74.7543 120 -74.8078
121 -74.7535 122 -75.1976 123 -74.9344 124 -75.5372 125 -74.2585
126 -75.1048 127 -75.0174 128 -74.8491 129 -75.2741 130 -74.9192
131 -74.7609 132 -75.2815 133 -75.1149 134 -75.1508 135 -74.6794
136 -74.7087 137 -74.8626 138 -74.9104 139 -75.1838 140 -75.0750
141 -75.0860 142 -75.3983 143 -75.2076 144 -74.3666 145 -74.9197
146 -75.2200 147 -75.2026 148 -75.2095 149 -75.2159 150 -74.4267
151 -75.0486 152 -75.1223 153 -74.9907 154 -75.1443 155 -75.0015
156 -75.1788 157 -74.6555 158 -75.2410 159 -75.2016 160 -75.1891
161 -75.0904 162 -75.4327 163 -75.3248 164 -75.0224 165 -75.2098
166 -74.9091 167 -74.8529 168 -74.9275 169 -74.7561 170 -74.5841
171 -75.4230 172 -52.2898 173 -52.7768 174 -52.6462 175 -52.6382
176 -52.3515 177 -52.2000 178 -52.3687 179 -52.2675 180 -52.1388
181 -52.6944 182 -52.6818 183 -52.6307 184 -52.6631 185 -52.4875
186 -52.2973 187 -52.2812 188 -52.4134 189 -52.0654 190 -52.3059
191 -52.2414 192 -51.9978 193 -52.5111 194 -52.5472 195 -52.4061
196 -52.3771 197 -52.3827 198 -54.0104 199 -52.4230 200 -52.2471
201 -55.8189 202 -52.3433 203 -52.3088 204 -52.1772 205 -52.3376
206 -53.8573 207 -52.2634 208 -52.6008 209 -52.4178 210 -52.0041
211 -52.2046 212 -51.9407 213 -52.4418 214 -51.9504 215 -52.2083
216 -52.6191 217 -35.5241 218 -34.8289 219 -34.7050 220 -35.3052
221 -34.9999 222 -34.7213 223 -35.2090 224 -35.1407 225 -35.2250
226 -35.0049 227 -35.2904 228 -35.1016 229 -39.5536 230 -38.0390
231 -39.2933 232 -38.5839 233 -38.1918 234 -38.8327 235 -38.9124
236 -37.8456 237 -38.3381 238 -39.3976 239 -38.2560 240 -39.3176
241 -34.8035 242 -35.8268 243 -34.8063 244 -35.2373 245 -34.9311
246 -35.4177 247 -35.2959 248 -39.7446 249 -34.8981 250 -35.1410
251 -34.9136 252 -34.8031 253 -34.8680 254 -34.9034 255 -34.9538
256 -35.1574 257 -38.8429 258 -35.0945 259 -35.0896 260 -35.0287
261 -34.6635 262 -36.1393 263 -36.5440 264 -36.4290 265 -36.2735
266 -36.1095 267 -36.6515 268 -36.4867 269 -36.4533 270 -36.3560
271 -36.0800 272 -35.9900 273 -36.0657 274 -36.1557 275 -36.3217
276 -36.3216 277 -36.1320 278 -37.0604 279 -36.1909 280 -36.1006
281 -36.1735 282 -35.8675 283 -35.7585 284 -35.7409 285 -36.2469
286 -36.5005 287 -36.0786 288 -36.5929 289 -36.4138 290 -36.2106
291 -36.0465 292 -36.7535 293 -36.5695 294 -36.3913 295 -36.3253
296 -36.0987 297 -35.9233 298 -36.0671 299 -36.0727 300 -36.3802
301 -36.1921 302 -36.1821 303 -36.9209 304 -36.1649 305 -36.0037
306 -36.0970 307 -35.8531 308 -35.8209 309 -35.7265 310 -35.9755
311 -36.3463 312 -36.2329 313 -36.5438 314 -36.3914 315 -36.2753
316 -36.0046 317 -36.4948 318 -36.5841 319 -36.4786 320 -36.3692
321 -36.2338 322 -35.8750 323 -36.2229 324 -36.0873 325 -36.3904
326 -36.2158 327 -35.9934 328 -36.2184 329 -36.1877 330 -36.1508
331 -36.0189 332 -35.9275 333 -35.8933 334 -36.0337 335 -36.4396
336 -35.1431 337 -34.7395 338 -34.9989 339 -35.1651 340 -36.9045
341 -36.5335 342 -35.9178 343 -36.2415 344 -36.5164 345 -36.3672
346 -36.4148 347 -35.9320 348 -36.5794 349 -36.3407 350 -36.3930
351 -36.3318 352 -35.9518 353 -39.4587 354 -36.0113 355 -36.7945
356 -36.5327 357 -36.3549 358 -36.2386 359 -36.7274 360 -36.2543
361 -36.0626 362 -36.1195 363 -36.5542 364 -36.3831 365 -36.4621
366 -35.8068 367 -36.6163 368 -36.2874 369 -36.0637 370 -36.2761
371 -36.1649 372 -36.0095 373 -36.1879 374 -36.5839 375 -36.5510
376 -36.3846 377 -36.3841 378 -35.0441 379 -36.2124 380 -37.9998
381 -34.6276 382 -36.1817 383 -35.3846 384 -36.3505 385 -34.9138
386 -36.3877 387 -35.0242 388 -35.8443 389 -36.2402 390 -38.6047
391 -39.2679 392 -36.3356 393 -38.7464 394 -39.2449 395 -36.3283
396 -36.3280 397 -34.9231 398 -36.2707 399 -35.3089 400 -36.0805
401 -34.4990 402 -36.1253 403 -34.7061 404 -36.1562 405 -34.5270
406 -36.2735 407 -36.1488 408 -35.2523 409 -35.5525 410 -38.7947
411 -35.1727 412 -38.6334 413 -35.5564 414 -39.2643 415 -34.8410
416 -38.7303 417 -35.1652 418 -38.5964 419 -34.6088 420 -39.0552
421 -35.0117 422 -39.3041 423 -34.7554 424 -38.3099
E-fermi : -0.5491 XC(G=0): -7.8356 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1028 2.00000
2 -20.6017 2.00000
3 -20.4683 2.00000
4 -20.4235 2.00000
5 -20.4016 2.00000
6 -20.3482 2.00000
7 -20.2910 2.00000
8 -20.2780 2.00000
9 -20.2663 2.00000
10 -20.2061 2.00000
11 -20.1334 2.00000
12 -20.1193 2.00000
13 -20.1136 2.00000
14 -20.0585 2.00000
15 -20.0300 2.00000
16 -19.9933 2.00000
17 -19.8844 2.00000
18 -19.8690 2.00000
19 -19.8482 2.00000
20 -19.8086 2.00000
21 -19.7925 2.00000
22 -19.7825 2.00000
23 -19.7414 2.00000
24 -19.7307 2.00000
25 -19.7022 2.00000
26 -19.6934 2.00000
27 -19.6571 2.00000
28 -19.6463 2.00000
29 -19.6172 2.00000
30 -19.6054 2.00000
31 -19.5793 2.00000
32 -19.5610 2.00000
33 -19.5507 2.00000
34 -19.5264 2.00000
35 -19.5039 2.00000
36 -19.4937 2.00000
37 -19.4592 2.00000
38 -19.4523 2.00000
39 -19.4068 2.00000
40 -19.3986 2.00000
41 -19.3588 2.00000
42 -19.3535 2.00000
43 -19.3323 2.00000
44 -19.3061 2.00000
45 -19.2989 2.00000
46 -19.2790 2.00000
47 -19.2319 2.00000
48 -19.2274 2.00000
49 -19.2186 2.00000
50 -19.2088 2.00000
51 -19.1939 2.00000
52 -19.1856 2.00000
53 -19.1579 2.00000
54 -19.1419 2.00000
55 -19.1181 2.00000
56 -19.0988 2.00000
57 -19.0830 2.00000
58 -19.0540 2.00000
59 -19.0357 2.00000
60 -19.0166 2.00000
61 -19.0043 2.00000
62 -18.9949 2.00000
63 -18.9894 2.00000
64 -18.9842 2.00000
65 -18.9802 2.00000
66 -18.9658 2.00000
67 -18.9564 2.00000
68 -18.9510 2.00000
69 -18.9299 2.00000
70 -18.9006 2.00000
71 -18.8925 2.00000
72 -18.8877 2.00000
73 -18.8479 2.00000
74 -18.8370 2.00000
75 -18.8273 2.00000
76 -18.8250 2.00000
77 -18.8124 2.00000
78 -18.8063 2.00000
79 -18.7924 2.00000
80 -18.7840 2.00000
81 -18.7749 2.00000
82 -18.7607 2.00000
83 -18.7421 2.00000
84 -18.7356 2.00000
85 -18.7300 2.00000
86 -18.7244 2.00000
87 -18.7065 2.00000
88 -18.6980 2.00000
89 -18.6913 2.00000
90 -18.6754 2.00000
91 -18.6322 2.00000
92 -18.6133 2.00000
93 -18.6085 2.00000
94 -18.5939 2.00000
95 -18.5475 2.00000
96 -18.5295 2.00000
97 -18.5270 2.00000
98 -18.5096 2.00000
99 -18.5086 2.00000
100 -18.4738 2.00000
101 -18.4223 2.00000
102 -18.3134 2.00000
103 -12.3295 2.00000
104 -12.2954 2.00000
105 -12.2160 2.00000
106 -12.1247 2.00000
107 -12.0198 2.00000
108 -12.0020 2.00000
109 -11.9694 2.00000
110 -11.9579 2.00000
111 -11.9360 2.00000
112 -11.8939 2.00000
113 -11.8656 2.00000
114 -11.8387 2.00000
115 -11.8211 2.00000
116 -11.8175 2.00000
117 -11.7556 2.00000
118 -11.7320 2.00000
119 -11.7104 2.00000
120 -11.7036 2.00000
121 -11.6863 2.00000
122 -11.6648 2.00000
123 -11.6572 2.00000
124 -11.6137 2.00000
125 -11.5625 2.00000
126 -11.5347 2.00000
127 -11.5054 2.00000
128 -11.4939 2.00000
129 -11.4660 2.00000
130 -11.4413 2.00000
131 -11.4273 2.00000
132 -11.4062 2.00000
133 -11.3744 2.00000
134 -11.3225 2.00000
135 -11.3051 2.00000
136 -11.2579 2.00000
137 -11.1901 2.00000
138 -11.1859 2.00000
139 -11.1649 2.00000
140 -11.1394 2.00000
141 -11.1173 2.00000
142 -11.0413 2.00000
143 -11.0071 2.00000
144 -10.9533 2.00000
145 -10.9360 2.00000
146 -10.8307 2.00000
147 -10.7668 2.00000
148 -10.1868 2.00000
149 -10.0109 2.00000
150 -9.8795 2.00000
151 -9.7442 2.00000
152 -9.6859 2.00000
153 -9.5897 2.00000
154 -9.5524 2.00000
155 -9.5437 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.37682 -9190.86966 -8238.10774 -593.80100 -255.66598 -630.09227
Hartree 10527.62738 10757.49094 11580.26829 -382.98559 -143.46379 -556.69003
E(xc) -5347.66490 -5348.36308 -5348.52696 -0.26958 -0.91774 -0.31631
Local -17250.10159-17438.89804-19241.51572 964.64053 341.27491 1189.02081
n-local -909.38697 -911.06886 -914.65481 -4.33390 3.79611 -2.41444
augment 346.37050 347.05266 349.58077 1.18329 2.09246 0.98569
Kinetic 20563.39867 20560.49236 20578.95401 17.37864 49.59612 -6.49866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5193539 -27.5493003 -37.3877852 1.8123892 -3.2879064 -6.0052076
in kB -7.3924026 -9.4638305 -12.8435808 0.6225982 -1.1294729 -2.0629296
external PRESSURE = -9.8999380 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.619E+02 -.332E+02 0.506E+02 -.641E+02 0.326E+02 -.552E+02 0.215E+01 0.555E+00 0.459E+01 0.550E-03 0.526E-02 0.806E-02
-.486E+02 -.151E+02 0.297E+02 0.481E+02 0.146E+02 -.314E+02 0.456E+00 0.553E+00 0.170E+01 -.131E-02 0.291E-02 -.328E-02
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0.628E+01 -.243E+02 0.618E+02 -.630E+01 0.217E+02 -.644E+02 0.289E-01 0.263E+01 0.259E+01 -.198E-02 0.386E-02 -.677E-02
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-----------------------------------------------------------------------------------------------
0.127E+03 0.837E+02 0.166E+02 0.145E-11 0.355E-13 -.814E-12 -.127E+03 -.837E+02 -.166E+02 -.536E-02 -.319E-02 -.427E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16383 0.82845 15.93673 0.001870 0.002676 -0.001945
3.83400 1.28113 7.95678 -0.008483 0.003291 -0.001155
1.10842 4.07359 1.93671 0.010735 -0.004572 0.015198
4.31974 5.42540 5.02840 -0.002038 -0.000201 -0.002347
0.85168 1.43905 8.63867 0.009551 -0.002256 -0.010964
2.92049 1.27607 15.01492 0.000264 0.005285 0.000263
0.12418 3.15195 11.11214 -0.007109 -0.010322 -0.006472
2.89459 3.39918 12.69614 -0.000275 0.008187 -0.004039
0.96496 6.20965 16.46030 0.003193 0.001049 0.001148
4.50243 7.31253 7.53043 0.002071 -0.008219 -0.011037
1.39526 10.84220 2.37458 -0.003223 -0.002930 0.003977
4.36827 9.95517 2.62593 0.001386 -0.008255 -0.005633
1.68914 6.49726 8.04268 -0.003244 -0.013886 0.017395
3.53219 5.55467 14.79834 0.014106 0.002415 -0.002136
0.33272 12.00449 10.64735 -0.008469 -0.004799 0.002464
4.24152 10.74954 12.90079 -0.007719 0.004928 -0.000914
1.65856 12.86463 16.75975 -0.009384 -0.004272 -0.006051
3.93195 14.28918 4.60593 -0.005689 0.005378 -0.004369
1.18135 15.71361 1.43448 -0.002765 0.001889 0.000550
3.44086 0.21268 3.03935 0.000810 0.009392 0.006069
2.22205 12.63508 8.16584 0.010921 -0.003736 -0.003235
4.26189 12.85090 15.16583 0.002679 -0.000522 0.001714
0.67195 16.10406 10.86508 0.002644 0.006729 0.007312
2.85942 15.24806 13.58553 -0.002327 0.001623 -0.004861
5.75391 1.06654 16.09891 0.007736 -0.000229 -0.007733
10.74173 0.17473 6.25020 0.008126 -0.005619 0.002459
8.00346 3.11720 0.31123 -0.004951 0.000690 0.009204
10.72491 4.76857 2.95000 0.008505 0.009227 0.018134
6.47345 0.25634 9.14984 -0.009615 -0.004867 0.000447
9.42109 1.29974 13.41413 0.003257 -0.002847 -0.002595
8.15143 2.71418 8.21258 0.002271 0.013900 0.001527
9.91518 5.03788 9.46496 -0.001750 0.013960 -0.011607
7.82960 5.00558 14.71335 0.004015 0.002798 0.003434
11.83895 4.83260 5.90405 0.023076 0.016230 0.008210
7.49978 7.59253 16.30903 0.002368 -0.004853 0.001856
9.08140 9.75941 2.56875 0.001025 0.002265 -0.000684
7.26440 8.12127 7.72931 -0.009548 0.005383 -0.006810
9.13716 6.05653 12.28162 0.004687 -0.007295 -0.007045
8.95420 10.91928 13.93075 0.001010 0.001349 0.006872
10.31129 14.49529 16.72377 -0.002462 -0.001891 0.005438
10.73236 12.69988 8.24364 0.002110 0.001834 -0.000217
7.36685 14.80609 3.37868 -0.003078 0.000941 0.001925
7.00090 12.24558 8.35155 -0.003307 -0.004836 -0.001516
11.34990 11.81500 15.58896 0.000210 0.001502 0.001010
6.87351 14.27226 10.85148 0.003303 -0.009308 -0.002819
9.46144 15.08633 12.35058 0.000232 0.002928 0.005849
15.44815 0.83242 6.14120 0.008366 -0.005116 0.015373
13.53381 4.96235 1.74966 0.001168 -0.025338 -0.004600
15.71662 5.29655 4.11053 -0.001520 0.000826 0.004671
11.66865 0.95001 9.14914 0.000293 0.006027 0.004991
13.94546 1.11536 15.03139 0.001310 0.004622 -0.007840
12.82623 3.77645 9.60024 -0.018927 0.005188 0.004448
14.51440 4.95287 11.90709 -0.004674 -0.003374 -0.001347
13.15275 6.51011 15.66329 0.017811 -0.009830 -0.017662
0.07996 7.83446 5.73434 0.007778 0.002546 -0.001851
12.06651 9.05372 3.10561 -0.005744 -0.003997 -0.005414
16.41277 10.72049 4.89553 -0.001884 0.008622 -0.005037
14.68793 8.74138 7.79989 -0.007279 0.005282 0.004543
14.93439 7.62622 13.18037 0.012091 0.012361 -0.017833
12.15530 8.12061 9.37783 -0.005206 0.007955 0.000154
15.04755 10.72332 12.58002 0.002425 0.000621 0.002629
13.10682 11.23600 1.31284 -0.004451 -0.001654 0.002628
16.26590 13.33823 6.48996 -0.003150 0.008174 0.003917
13.40915 13.86129 2.82166 -0.003858 -0.002677 0.004254
16.00372 15.24133 3.95885 -0.016174 0.005299 -0.000727
13.70763 12.35973 7.63295 -0.004184 0.001862 -0.001865
15.88099 12.47887 15.01530 -0.009736 -0.001538 -0.009185
12.18339 15.32160 11.05275 -0.001727 0.004650 0.001850
13.83134 14.59742 15.03214 0.003041 -0.002414 0.003182
0.14621 16.63040 0.57915 -0.002524 -0.004979 -0.001136
4.55812 2.69267 7.46676 -0.013242 -0.005740 0.005984
4.78463 6.10510 6.45409 -0.003262 0.001988 -0.003026
3.06289 6.27322 4.38253 0.004014 0.004922 0.006314
2.47842 1.68520 8.76625 -0.001416 0.003384 -0.014091
0.52080 16.66867 9.30088 -0.009678 -0.004204 0.003095
2.91289 2.00710 13.56249 -0.005388 -0.002315 -0.003002
0.11319 2.60957 9.56366 0.005121 -0.002516 -0.005299
2.65535 4.62726 13.75235 -0.006254 0.002552 -0.000236
1.62272 3.41595 11.65684 0.000122 0.000360 -0.004844
1.58739 1.69071 15.85841 0.005254 0.004100 0.002278
0.94210 5.55578 1.20484 -0.002251 0.028946 -0.003788
2.96190 10.85004 2.75010 0.014623 -0.002404 0.003227
3.23305 6.92931 8.47563 0.003589 0.001453 -0.008985
1.36405 7.16663 6.53161 0.024261 -0.002557 0.000186
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9.83855 14.72413 3.48203 -0.004221 -0.007240 0.002304
12.11547 1.98555 1.49462 0.011818 0.000153 0.005301
14.64475 2.69996 4.70509 0.005902 0.011201 -0.008072
0.54707 7.13969 3.42916 0.003901 -0.003749 -0.009416
0.08963 3.08618 3.89713 0.006535 -0.019022 0.008346
14.67994 6.85999 0.79924 0.001693 0.005722 0.001220
13.38263 8.57177 5.09837 -0.005429 -0.004759 0.001439
10.09625 13.91876 1.29636 -0.003111 0.002032 -0.001147
13.75625 1.41311 1.92117 0.008130 -0.007982 0.012444
11.64257 1.23693 15.35523 0.001882 -0.004654 0.003999
15.27146 4.97116 5.49457 0.000027 0.002310 0.001830
13.30828 1.74281 5.37061 -0.011331 0.002812 -0.005272
15.04323 10.36637 4.45718 -0.007197 -0.000537 0.004065
11.96082 9.54395 5.53645 -0.009606 -0.003303 0.005187
1.17078 12.59213 11.73393 -0.007887 -0.007285 0.007632
1.80472 10.71536 13.21750 0.002037 -0.001290 -0.001091
9.78607 6.37419 8.90224 0.001656 0.010196 0.002991
11.61792 1.81170 12.40142 -0.001522 0.002190 0.005149
12.87317 2.47243 3.05257 -0.002282 0.004703 0.004304
9.51373 0.13700 15.42671 0.005667 0.003128 -0.007419
5.34970 8.77813 12.72212 0.006543 0.002097 0.000926
7.00571 9.68350 10.00505 -0.001331 -0.000324 0.004406
8.95371 12.38441 12.18680 0.002497 -0.003727 -0.000634
5.65249 10.52972 7.83828 0.003012 0.008169 0.004437
8.74424 9.97296 10.31732 -0.002891 -0.003442 0.005559
7.93648 8.50155 10.95384 -0.001054 -0.004265 -0.003818
7.93016 11.77823 14.58240 0.002696 -0.004719 -0.001328
11.33506 7.12555 12.63781 0.016267 -0.005186 -0.001323
4.19252 8.57235 6.82663 -0.001545 0.009496 0.004461
3.55836 8.55981 0.70543 -0.003515 -0.002184 -0.001162
11.70585 3.61623 6.73941 0.000835 0.035065 -0.021560
8.95778 7.16762 6.17429 -0.000884 -0.000646 -0.003971
10.44602 11.79196 9.37931 0.005927 0.007393 -0.007215
9.04012 13.85595 4.82156 0.002639 -0.008443 -0.009026
13.23695 5.32349 5.81677 -0.021070 -0.029787 0.003687
7.55849 10.73362 4.27081 0.000318 0.001496 -0.008215
5.18805 10.44470 4.92608 -0.001555 -0.007142 0.004085
4.06819 13.00998 3.87301 0.003151 0.004673 -0.000157
4.43721 1.25518 2.78372 0.003349 0.000639 0.004946
3.17398 0.56004 5.86439 -0.002678 0.003799 0.004621
14.33758 11.49424 8.66730 0.011262 -0.001685 -0.004847
10.13412 8.39594 8.37693 0.010978 -0.001683 -0.007307
4.92555 14.35854 5.72039 -0.003635 -0.003720 -0.003578
6.15971 13.57837 6.68170 0.013449 -0.003083 0.004024
11.87747 6.89648 10.16622 0.003867 0.010980 -0.002177
13.62439 12.46295 11.83501 -0.000424 -0.000009 0.001164
13.25164 11.60989 6.44503 -0.000938 -0.002058 -0.004419
12.89455 13.56126 9.95519 0.005573 0.000172 0.004784
0.29206 3.08981 1.17237 0.007159 -0.000282 -0.006540
2.42810 6.60072 5.06013 -0.000519 0.006597 -0.001738
1.43014 15.02866 13.28631 -0.010739 -0.002807 -0.001376
5.14329 13.11167 11.79180 -0.002715 0.006461 0.002679
13.57545 14.08258 16.39573 -0.001298 0.002458 0.004599
13.20616 0.18097 12.53828 0.009281 0.006086 -0.000659
-----------------------------------------------------------------------------------
total drift: 0.085595 -0.016595 -0.066778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1288073228 eV
energy without entropy= -2429.1667489885 energy(sigma->0) = -2429.14145454
d Force = 0.2904391E-03[ 0.261E-03, 0.320E-03] d Energy = 0.1196870E-03 0.171E-03
d Force = 0.3116900E-01[ 0.311E-01, 0.313E-01] d Ewald = 0.3116866E-01 0.334E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2957585E-03 (-0.4563184E-02)
number of electron 1276.0000600 magnetization
augmentation part 63.0244850 magnetization
free energy = -0.242912911184E+04 energy without entropy= -0.242916692702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.6389321E-04 (-0.1122453E-03)
number of electron 1276.0000600 magnetization
augmentation part 63.0248907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
0.9284
free energy = -0.242912917574E+04 energy without entropy= -0.242916783028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3970492E-04 (-0.4861060E-05)
number of electron 1276.0000600 magnetization
augmentation part 63.0247034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
1.0214 1.6921
free energy = -0.242912913603E+04 energy without entropy= -0.242916867668E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.6842533E-04 (-0.4789883E-05)
number of electron 1276.0000600 magnetization
augmentation part 63.0247555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
1.9195 1.0058 0.5130
free energy = -0.242912906761E+04 energy without entropy= -0.242917053766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.8031144E-05 (-0.7566491E-05)
number of electron 1276.0000600 magnetization
augmentation part 63.0247555 magnetization
free energy = -0.242912905958E+04 energy without entropy= -0.242917089960E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4288 2 -89.1985 3 -87.7351 4 -88.6425 5 -88.9648
6 -89.3024 7 -89.2962 8 -88.9028 9 -88.1794 10 -88.9251
11 -88.7777 12 -87.5311 13 -88.5699 14 -88.5612 15 -87.9642
16 -88.4465 17 -89.3388 18 -88.3325 19 -89.4779 20 -89.0792
21 -87.2505 22 -88.6888 23 -87.7354 24 -88.4997 25 -88.9822
26 -88.1373 27 -88.5722 28 -88.0485 29 -88.6954 30 -88.0882
31 -88.1054 32 -88.6167 33 -88.5722 34 -87.8326 35 -87.7663
36 -88.1107 37 -88.4889 38 -88.2641 39 -88.2359 40 -88.4143
41 -88.0385 42 -88.0783 43 -88.7067 44 -89.1585 45 -89.3354
46 -88.6481 47 -87.8675 48 -88.4110 49 -87.8910 50 -88.7446
51 -88.4498 52 -89.1839 53 -89.0158 54 -87.5261 55 -89.0214
56 -88.3396 57 -88.9508 58 -88.4422 59 -88.7569 60 -88.1619
61 -89.2458 62 -89.0363 63 -88.8372 64 -89.1470 65 -89.4130
66 -88.5213 67 -88.6924 68 -88.7747 69 -88.0827 70 -75.1637
71 -75.5594 72 -75.2937 73 -75.0691 74 -75.1273 75 -74.8316
76 -75.1608 77 -75.4550 78 -74.9790 79 -75.3842 80 -75.0184
81 -74.6950 82 -74.7560 83 -75.1875 84 -75.4482 85 -74.9395
86 -75.0441 87 -74.8299 88 -75.2296 89 -75.3100 90 -75.3418
91 -75.0118 92 -75.7118 93 -75.3093 94 -74.9679 95 -75.1035
96 -75.3593 97 -74.3221 98 -75.0377 99 -75.0872 100 -75.4093
101 -75.2284 102 -74.6355 103 -74.6778 104 -75.1911 105 -75.2252
106 -75.3012 107 -74.9089 108 -75.1286 109 -74.8931 110 -75.4451
111 -75.0916 112 -74.7615 113 -74.8753 114 -74.6026 115 -75.1836
116 -74.4832 117 -75.3952 118 -75.0234 119 -74.7534 120 -74.8068
121 -74.7543 122 -75.1969 123 -74.9335 124 -75.5363 125 -74.2571
126 -75.1050 127 -75.0176 128 -74.8463 129 -75.2736 130 -74.9161
131 -74.7593 132 -75.2795 133 -75.1132 134 -75.1512 135 -74.6973
136 -74.7192 137 -74.8642 138 -74.9088 139 -75.1821 140 -75.0747
141 -75.0845 142 -75.3970 143 -75.2081 144 -74.3661 145 -74.9191
146 -75.2189 147 -75.2029 148 -75.2100 149 -75.2160 150 -74.4376
151 -75.0504 152 -75.1216 153 -74.9914 154 -75.1420 155 -75.0007
156 -75.1775 157 -74.6463 158 -75.2387 159 -75.2015 160 -75.1877
161 -75.0925 162 -75.4345 163 -75.3259 164 -75.0218 165 -75.2110
166 -74.9093 167 -74.8476 168 -74.9266 169 -74.7513 170 -74.5802
171 -75.4212 172 -52.2945 173 -52.7782 174 -52.6477 175 -52.6383
176 -52.3517 177 -52.1990 178 -52.3680 179 -52.2655 180 -52.1368
181 -52.6963 182 -52.6817 183 -52.6316 184 -52.6618 185 -52.4858
186 -52.2965 187 -52.2811 188 -52.4126 189 -52.0645 190 -52.3080
191 -52.2469 192 -51.9955 193 -52.5110 194 -52.5472 195 -52.4022
196 -52.3756 197 -52.3834 198 -54.0094 199 -52.4222 200 -52.2477
201 -55.8188 202 -52.3418 203 -52.3078 204 -52.1786 205 -52.3371
206 -53.8675 207 -52.2673 208 -52.6061 209 -52.4267 210 -52.0051
211 -52.2025 212 -51.9308 213 -52.4414 214 -51.9430 215 -52.2067
216 -52.6178 217 -35.5258 218 -34.8278 219 -34.7110 220 -35.3032
221 -34.9976 222 -34.7187 223 -35.2105 224 -35.1409 225 -35.2238
226 -35.0051 227 -35.2909 228 -35.1034 229 -39.5572 230 -38.0388
231 -39.2900 232 -38.5835 233 -38.1912 234 -38.8349 235 -38.9094
236 -37.8484 237 -38.3356 238 -39.3971 239 -38.2649 240 -39.3153
241 -34.8018 242 -35.8261 243 -34.8062 244 -35.2359 245 -34.9292
246 -35.4177 247 -35.2962 248 -39.7502 249 -34.8968 250 -35.1412
251 -34.9128 252 -34.8016 253 -34.8637 254 -34.9011 255 -34.9520
256 -35.1554 257 -38.8408 258 -35.0940 259 -35.0883 260 -35.0261
261 -34.6578 262 -36.1408 263 -36.5456 264 -36.4281 265 -36.2733
266 -36.1072 267 -36.6528 268 -36.4862 269 -36.4537 270 -36.3551
271 -36.0806 272 -35.9899 273 -36.0675 274 -36.1588 275 -36.3217
276 -36.3198 277 -36.1316 278 -37.0604 279 -36.1881 280 -36.1022
281 -36.1720 282 -35.8680 283 -35.7501 284 -35.7334 285 -36.2442
286 -36.4974 287 -36.0814 288 -36.5934 289 -36.4133 290 -36.2086
291 -36.0456 292 -36.7561 293 -36.5687 294 -36.3923 295 -36.3233
296 -36.0985 297 -35.9224 298 -36.0702 299 -36.0762 300 -36.3799
301 -36.1912 302 -36.1821 303 -36.9202 304 -36.1635 305 -36.0039
306 -36.0959 307 -35.8545 308 -35.8136 309 -35.7194 310 -35.9731
311 -36.3446 312 -36.2356 313 -36.5445 314 -36.3908 315 -36.2729
316 -36.0028 317 -36.4963 318 -36.5833 319 -36.4802 320 -36.3674
321 -36.2333 322 -35.8751 323 -36.2254 324 -36.0893 325 -36.3901
326 -36.2143 327 -35.9937 328 -36.2154 329 -36.1885 330 -36.1499
331 -36.0196 332 -35.9192 333 -35.8876 334 -36.0321 335 -36.4373
336 -35.1431 337 -34.7359 338 -34.9983 339 -35.1665 340 -36.9068
341 -36.5325 342 -35.9170 343 -36.2405 344 -36.5155 345 -36.3667
346 -36.4137 347 -35.9304 348 -36.5782 349 -36.3371 350 -36.3930
351 -36.3290 352 -35.9502 353 -39.4581 354 -36.0149 355 -36.7980
356 -36.5405 357 -36.3522 358 -36.2402 359 -36.7295 360 -36.2556
361 -36.0611 362 -36.1189 363 -36.5528 364 -36.3819 365 -36.4606
366 -35.8044 367 -36.6154 368 -36.2847 369 -36.0633 370 -36.2735
371 -36.1637 372 -36.0210 373 -36.1926 374 -36.5892 375 -36.5588
376 -36.3806 377 -36.3832 378 -35.0443 379 -36.2215 380 -37.9996
381 -34.6364 382 -36.1844 383 -35.3867 384 -36.3495 385 -34.9115
386 -36.3856 387 -35.0234 388 -35.8420 389 -36.2505 390 -38.6042
391 -39.2672 392 -36.3353 393 -38.7471 394 -39.2432 395 -36.3282
396 -36.3274 397 -34.9216 398 -36.2668 399 -35.3076 400 -36.0803
401 -34.5149 402 -36.1255 403 -34.7058 404 -36.1559 405 -34.5459
406 -36.2704 407 -36.1480 408 -35.2516 409 -35.5528 410 -38.7956
411 -35.1725 412 -38.6340 413 -35.5559 414 -39.2625 415 -34.8379
416 -38.7297 417 -35.1645 418 -38.5933 419 -34.6134 420 -39.0558
421 -35.0112 422 -39.3028 423 -34.7502 424 -38.3087
E-fermi : -0.5621 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1033 2.00000
2 -20.6029 2.00000
3 -20.4689 2.00000
4 -20.4231 2.00000
5 -20.4016 2.00000
6 -20.3478 2.00000
7 -20.2910 2.00000
8 -20.2780 2.00000
9 -20.2650 2.00000
10 -20.2061 2.00000
11 -20.1326 2.00000
12 -20.1186 2.00000
13 -20.1134 2.00000
14 -20.0584 2.00000
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16 -19.9934 2.00000
17 -19.8842 2.00000
18 -19.8690 2.00000
19 -19.8482 2.00000
20 -19.8075 2.00000
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22 -19.7820 2.00000
23 -19.7404 2.00000
24 -19.7300 2.00000
25 -19.7016 2.00000
26 -19.6928 2.00000
27 -19.6706 2.00000
28 -19.6453 2.00000
29 -19.6170 2.00000
30 -19.6049 2.00000
31 -19.5786 2.00000
32 -19.5610 2.00000
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35 -19.5029 2.00000
36 -19.4942 2.00000
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53 -19.1567 2.00000
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92 -18.6117 2.00000
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97 -18.5271 2.00000
98 -18.5081 2.00000
99 -18.5032 2.00000
100 -18.4736 2.00000
101 -18.4197 2.00000
102 -18.3231 2.00000
103 -12.3299 2.00000
104 -12.2964 2.00000
105 -12.2195 2.00000
106 -12.1281 2.00000
107 -12.0191 2.00000
108 -11.9997 2.00000
109 -11.9697 2.00000
110 -11.9574 2.00000
111 -11.9354 2.00000
112 -11.8926 2.00000
113 -11.8648 2.00000
114 -11.8382 2.00000
115 -11.8205 2.00000
116 -11.8176 2.00000
117 -11.7550 2.00000
118 -11.7322 2.00000
119 -11.7091 2.00000
120 -11.7030 2.00000
121 -11.6855 2.00000
122 -11.6635 2.00000
123 -11.6583 2.00000
124 -11.6127 2.00000
125 -11.5638 2.00000
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128 -11.4928 2.00000
129 -11.4655 2.00000
130 -11.4412 2.00000
131 -11.4278 2.00000
132 -11.4069 2.00000
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136 -11.2589 2.00000
137 -11.1898 2.00000
138 -11.1854 2.00000
139 -11.1659 2.00000
140 -11.1418 2.00000
141 -11.1197 2.00000
142 -11.0402 2.00000
143 -11.0060 2.00000
144 -10.9545 2.00000
145 -10.9361 2.00000
146 -10.8318 2.00000
147 -10.7592 2.00000
148 -10.1871 2.00000
149 -10.0100 2.00000
150 -9.8787 2.00000
151 -9.7435 2.00000
152 -9.6855 2.00000
153 -9.5893 2.00000
154 -9.5524 2.00000
155 -9.5431 2.00000
156 -9.4704 2.00000
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158 -9.3585 2.00000
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160 -9.1695 2.00000
161 -9.1566 2.00000
162 -9.0613 2.00000
163 -9.0446 2.00000
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165 -8.9569 2.00000
166 -8.9065 2.00000
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168 -8.7725 2.00000
169 -8.7312 2.00000
170 -8.7047 2.00000
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176 -8.4385 2.00000
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178 -8.3706 2.00000
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184 -8.1282 2.00000
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199 -7.6818 2.00000
200 -7.6221 2.00000
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210 -7.2900 2.00000
211 -7.2222 2.00000
212 -7.1983 2.00000
213 -7.1612 2.00000
214 -7.1121 2.00000
215 -7.0994 2.00000
216 -7.0668 2.00000
217 -7.0633 2.00000
218 -7.0142 2.00000
219 -6.9803 2.00000
220 -6.9587 2.00000
221 -6.9359 2.00000
222 -6.8940 2.00000
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224 -6.8367 2.00000
225 -6.8062 2.00000
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230 -6.6944 2.00000
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233 -6.6050 2.00000
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235 -6.5693 2.00000
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240 -6.4613 2.00000
241 -6.4356 2.00000
242 -6.3809 2.00000
243 -6.3168 2.00000
244 -6.3016 2.00000
245 -6.2836 2.00000
246 -6.2656 2.00000
247 -6.2243 2.00000
248 -6.1800 2.00000
249 -6.1550 2.00000
250 -6.1249 2.00000
251 -6.0391 2.00000
252 -5.9648 2.00000
253 -5.9476 2.00000
254 -5.9291 2.00000
255 -5.8753 2.00000
256 -5.8254 2.00000
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258 -5.7649 2.00000
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260 -5.7122 2.00000
261 -5.6657 2.00000
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263 -5.6285 2.00000
264 -5.6146 2.00000
265 -5.5891 2.00000
266 -5.5322 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.50416 -9190.90393 -8238.00791 -593.16176 -255.56051 -629.63386
Hartree 10527.70454 10757.57570 11580.15279 -382.82425 -143.38323 -556.46927
E(xc) -5347.65383 -5348.35315 -5348.51601 -0.27117 -0.91757 -0.31736
Local -17250.03468-17439.00899-19241.50752 963.93967 341.04344 1188.36416
n-local -909.35180 -911.03273 -914.66135 -4.28779 3.78773 -2.39199
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Kinetic 20563.23644 20560.44161 20578.96923 17.29987 49.62446 -6.48746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6238997 -27.6162265 -37.3712742 1.8717129 -3.3107980 -5.9527170
in kB -7.4283165 -9.4868212 -12.8379088 0.6429773 -1.1373367 -2.0448979
external PRESSURE = -9.9176822 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.838E+02 0.166E+02 -.291E-12 -.334E-12 0.457E-12 -.127E+03 -.838E+02 -.166E+02 0.210E-02 -.439E-02 -.517E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16376 0.82843 15.93689 0.005014 0.005761 -0.010605
3.83408 1.28119 7.95658 -0.017212 0.000085 0.002236
1.10872 4.07355 1.93655 0.013638 0.001366 0.006402
4.31980 5.42543 5.02839 -0.003100 0.001148 -0.002874
0.85179 1.43909 8.63860 0.004928 -0.006329 -0.005453
2.92063 1.27595 15.01497 -0.007498 0.013550 -0.002576
0.12398 3.15196 11.11215 -0.002626 -0.011733 -0.006007
2.89453 3.39940 12.69618 -0.002518 0.006651 -0.002258
0.96510 6.20969 16.46015 0.003517 0.002138 0.001630
4.50264 7.31252 7.53050 -0.004517 -0.005385 -0.011856
1.39524 10.84221 2.37476 -0.007528 -0.003085 -0.000135
4.36829 9.95512 2.62596 -0.001615 -0.007824 -0.004209
1.68913 6.49714 8.04284 -0.001484 -0.008517 0.009167
3.53241 5.55474 14.79815 0.006624 0.003003 0.000158
0.33258 12.00436 10.64733 -0.006464 0.000671 0.002497
4.24143 10.74962 12.90082 -0.006177 0.001513 0.001586
1.65844 12.86466 16.75992 -0.010000 -0.004372 -0.015693
3.93191 14.28930 4.60586 -0.003836 0.002889 -0.003675
1.18133 15.71377 1.43465 -0.003943 -0.000482 -0.007283
3.44070 0.21277 3.03935 0.007960 0.010980 0.011494
2.22192 12.63507 8.16584 0.010577 -0.005756 -0.002356
4.26195 12.85098 15.16588 -0.000592 -0.007437 0.004022
0.67199 16.10402 10.86514 0.002298 0.006827 0.006139
2.85936 15.24812 13.58554 0.001472 -0.005356 -0.006045
5.75397 1.06655 16.09881 0.007034 -0.000012 -0.007639
10.74183 0.17456 6.25028 0.004147 -0.001138 0.004334
8.00351 3.11730 0.31106 -0.004463 -0.001899 0.014232
10.72491 4.76864 2.95001 0.005420 0.003355 0.012553
6.47339 0.25628 9.14982 -0.009279 -0.005008 -0.004476
9.42118 1.29968 13.41425 -0.004900 -0.001179 -0.010998
8.15143 2.71441 8.21264 0.003323 0.008355 0.001039
9.91505 5.03797 9.46509 -0.006277 0.017062 -0.017411
7.82973 5.00569 14.71338 0.000534 0.000617 -0.002510
11.83858 4.83252 5.90422 0.006065 0.021462 0.005142
7.50000 7.59252 16.30906 0.001601 -0.003629 0.001195
9.08120 9.75940 2.56864 0.001984 0.002003 0.004054
7.26429 8.12151 7.72928 -0.002089 0.000254 -0.007813
9.13727 6.05649 12.28168 0.004229 -0.001377 -0.010920
8.95440 10.91928 13.93090 -0.004200 0.000543 0.003850
10.31124 14.49523 16.72387 0.000997 -0.000617 0.000186
10.73265 12.69983 8.24363 -0.007602 0.004827 -0.004172
7.36673 14.80609 3.37851 -0.001421 0.001575 0.004276
7.00081 12.24550 8.35146 0.002223 -0.005436 0.004287
11.34979 11.81487 15.58896 0.012160 0.007253 0.004940
6.87353 14.27197 10.85135 0.003552 0.002959 0.001452
9.46150 15.08624 12.35070 -0.003575 0.008278 0.000543
15.44825 0.83231 6.14144 0.003405 0.001048 0.012915
13.53409 4.96233 1.74991 0.000355 -0.008947 -0.016223
15.71700 5.29674 4.11005 0.001033 -0.005624 0.012389
11.66867 0.95010 9.14908 0.001764 0.002747 0.016447
13.94544 1.11540 15.03120 0.003913 -0.003115 -0.004448
12.82618 3.77656 9.60054 -0.025806 0.002604 -0.003077
14.51416 4.95301 11.90738 0.002222 -0.009352 -0.009177
13.15253 6.51020 15.66324 0.014781 -0.011516 -0.014557
0.08018 7.83435 5.73424 0.001994 0.014170 0.000803
12.06635 9.05369 3.10532 -0.007472 -0.006859 0.004838
16.41254 10.72074 4.89534 0.005668 -0.001225 0.002856
14.68787 8.74163 7.79990 -0.003053 -0.002841 -0.002583
14.93438 7.62623 13.18056 0.007711 0.006228 -0.013162
12.15553 8.12105 9.37788 -0.009155 -0.007715 -0.001155
15.04756 10.72311 12.58012 0.005127 0.009591 0.006755
13.10673 11.23609 1.31268 -0.003681 -0.006920 0.015628
16.26591 13.33829 6.48990 -0.005474 0.008811 0.004438
13.40892 13.86130 2.82184 -0.002754 -0.010199 0.001664
16.00355 15.24137 3.95884 -0.015871 0.002645 0.001144
13.70758 12.35977 7.63281 0.002339 0.000318 -0.005728
15.88090 12.47868 15.01519 -0.010822 0.008410 -0.006080
12.18340 15.32146 11.05269 -0.001876 0.014305 0.010989
13.83131 14.59737 15.03222 0.003798 -0.002908 0.002449
0.14602 16.63057 0.57915 0.002165 -0.010536 0.008052
4.55793 2.69259 7.46680 -0.006990 -0.001377 0.005867
4.78473 6.10518 6.45397 -0.002530 0.003028 0.000006
3.06300 6.27331 4.38246 0.002008 0.004850 0.007673
2.47837 1.68519 8.76618 0.003329 0.003950 -0.015543
0.52072 16.66862 9.30091 -0.008471 -0.000175 0.000937
2.91276 2.00730 13.56260 -0.004081 -0.003292 -0.001371
0.11317 2.60959 9.56358 0.005770 -0.002926 -0.005279
2.65511 4.62742 13.75234 -0.004117 0.005627 0.001346
1.62260 3.41590 11.65697 -0.003435 -0.000083 -0.006880
1.58748 1.69075 15.85855 0.004381 0.000765 0.001515
0.94228 5.55597 1.20489 -0.001349 0.023522 -0.001136
2.96172 10.85002 2.75016 0.021338 -0.003876 0.004718
3.23294 6.92931 8.47553 0.009975 0.002059 -0.009709
1.36423 7.16675 6.53145 0.025628 -0.006938 0.005341
4.59088 11.47304 14.33486 -0.000028 -0.006840 0.004018
5.45213 9.71255 12.46813 -0.008422 0.008610 0.004503
2.49084 6.25850 15.84263 0.013434 -0.001580 -0.013700
1.08910 11.79194 1.08129 -0.007144 0.001931 0.022498
4.21303 15.55883 3.57915 -0.007367 0.003756 -0.004426
1.55289 14.35648 0.63837 -0.009156 0.013006 0.009661
3.56880 0.25193 6.71771 -0.009505 -0.002085 -0.007760
2.46402 0.81569 4.25752 0.020082 0.007467 -0.011223
2.55483 16.56721 1.70855 -0.012150 -0.005493 0.003667
3.51171 13.85293 14.11539 -0.006549 0.015709 -0.000413
2.95678 16.34372 14.81366 0.009313 -0.007817 0.000656
5.58351 13.98768 11.82917 0.001713 -0.005625 0.002833
3.67311 15.78649 12.28253 -0.005151 0.010493 0.004457
3.20253 12.51350 16.38722 0.007182 0.004167 0.005435
0.77264 12.77481 15.39072 -0.000303 0.006357 -0.002693
5.75489 0.13847 0.72097 -0.011378 0.007949 -0.005034
6.75899 2.31906 16.36268 -0.006926 -0.008390 0.009349
11.30421 4.35196 4.42589 -0.011508 0.028041 0.000609
11.96997 5.37639 2.05468 0.009142 -0.008388 0.009396
9.41572 15.97108 6.78391 -0.018739 0.008009 0.013043
4.86691 0.56476 8.98004 0.004854 -0.006404 0.007549
6.68949 15.77211 10.27352 0.003396 -0.022163 0.010088
9.66675 5.07914 11.07670 -0.009113 0.013572 0.014015
11.40144 4.42070 9.18692 0.001061 -0.008228 0.012159
8.77400 4.12308 8.76733 -0.005394 0.005834 -0.002090
4.24583 1.72834 15.88770 0.009770 -0.003655 0.006938
8.46167 4.31846 16.06376 0.000584 0.008400 -0.002568
7.29433 6.50607 15.06597 -0.005468 0.007123 0.005454
10.50401 8.92955 2.63726 -0.019353 0.005519 0.000936
9.30744 11.22280 1.84115 -0.023551 -0.005699 -0.000694
5.86206 7.54071 8.41645 -0.001089 -0.007539 -0.000770
7.15378 2.99396 6.94247 -0.014454 -0.002430 -0.007674
8.36581 8.48211 8.91371 -0.013404 0.008274 -0.003822
10.27698 10.78609 14.92247 -0.000818 0.002246 -0.003914
9.35056 11.52841 12.45124 0.005440 -0.015520 0.014530
9.04503 5.10971 13.62443 0.004723 -0.000243 0.001625
4.63977 4.66768 15.62062 0.000001 0.011147 0.000027
8.93748 15.34626 16.31657 -0.012002 -0.004915 0.006150
12.94570 13.05624 4.16903 -0.009338 -0.007975 0.001808
7.33428 15.53428 1.84417 -0.003080 0.002725 0.005447
9.83917 14.02936 8.51577 0.013253 -0.027657 0.010813
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10.13438 8.39635 8.37675 0.009154 -0.001612 -0.006416
4.92559 14.35841 5.72039 -0.004375 -0.003250 -0.004754
6.15969 13.57852 6.68194 0.019975 -0.006506 0.005699
11.87743 6.89648 10.16612 0.005201 0.015975 -0.004639
13.62442 12.46287 11.83511 -0.000055 0.001184 0.000968
13.25167 11.60980 6.44483 -0.000621 -0.001166 -0.002883
12.89461 13.56116 9.95505 0.007509 0.004520 0.014289
0.29257 3.08995 1.17191 0.005564 -0.001137 -0.005736
2.42809 6.60081 5.06002 0.001634 0.005983 -0.002729
1.43006 15.02867 13.28635 -0.010140 -0.002716 -0.001007
5.14335 13.11166 11.79188 -0.002401 0.008016 0.003038
13.57560 14.08263 16.39592 -0.000844 0.002919 0.003075
13.20634 0.18087 12.53811 0.012016 0.008955 -0.000667
-----------------------------------------------------------------------------------
total drift: 0.089433 -0.012656 -0.056701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1290595759 eV
energy without entropy= -2429.1708995956 energy(sigma->0) = -2429.14300625
d Force = 0.3880701E-03[ 0.255E-03, 0.521E-03] d Energy = 0.2522531E-03 0.136E-03
d Force = 0.6175677E-01[ 0.614E-01, 0.621E-01] d Ewald = 0.6175697E-01-0.192E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3752380E-03 (-0.1822961E-01)
number of electron 1276.0000597 magnetization
augmentation part 63.0238171 magnetization
free energy = -0.242912869237E+04 energy without entropy= -0.242917040350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.3235894E-03 (-0.4504668E-03)
number of electron 1276.0000597 magnetization
augmentation part 63.0245833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
0.9325
free energy = -0.242912901596E+04 energy without entropy= -0.242917195130E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.9610894E-04 (-0.1317671E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0242723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.0193 1.8157
free energy = -0.242912891985E+04 energy without entropy= -0.242917334242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1777729E-03 (-0.1461389E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0242067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
1.8355 1.0111 0.3107
free energy = -0.242912874208E+04 energy without entropy= -0.242917711188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.5228403E-04 (-0.1353743E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0242477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.9255 0.9558 0.4825 0.2929
free energy = -0.242912879436E+04 energy without entropy= -0.242917632759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.3604883E-04 (-0.4170032E-05)
number of electron 1276.0000597 magnetization
augmentation part 63.0241070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
1.0996 2.0137 0.8220 0.8220 0.4485
free energy = -0.242912883041E+04 energy without entropy= -0.242917510383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.8934156E-04 (-0.1670378E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0246915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
1.7766 2.1900 0.8833 0.7354 0.7354 0.3860
free energy = -0.242912891975E+04 energy without entropy= -0.242917288590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.9466457E-04 (-0.1975873E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0243392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.2410 2.1935 0.8650 0.8650 0.9213 0.9213 0.3704
free energy = -0.242912901442E+04 energy without entropy= -0.242917000250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5311378E-04 (-0.1263420E-04)
number of electron 1276.0000597 magnetization
augmentation part 63.0243360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.4596 2.1804 1.0634 1.0634 0.8729 0.8729 0.3897 0.4888
free energy = -0.242912906753E+04 energy without entropy= -0.242916808903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2111825E-04 (-0.5692782E-05)
number of electron 1276.0000597 magnetization
augmentation part 63.0243893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.4932 2.1756 1.0735 1.0735 0.8602 0.8602 0.3957 0.3957 0.3343
free energy = -0.242912908865E+04 energy without entropy= -0.242916717465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.2636021E-05 (-0.1411651E-05)
number of electron 1276.0000597 magnetization
augmentation part 63.0243893 magnetization
free energy = -0.242912909128E+04 energy without entropy= -0.242916708708E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4268 2 -89.1956 3 -87.7315 4 -88.6413 5 -88.9622
6 -89.3011 7 -89.2941 8 -88.9006 9 -88.1790 10 -88.9273
11 -88.7776 12 -87.5342 13 -88.5697 14 -88.5619 15 -87.9644
16 -88.4465 17 -89.3376 18 -88.3330 19 -89.4810 20 -89.0776
21 -87.2506 22 -88.6888 23 -87.7338 24 -88.5023 25 -88.9847
26 -88.1355 27 -88.5722 28 -88.0471 29 -88.6948 30 -88.0870
31 -88.1026 32 -88.6111 33 -88.5744 34 -87.8202 35 -87.7699
36 -88.1147 37 -88.4884 38 -88.2655 39 -88.2398 40 -88.4164
41 -88.0404 42 -88.0767 43 -88.7060 44 -89.1625 45 -89.3353
46 -88.6490 47 -87.8653 48 -88.4079 49 -87.8864 50 -88.7428
51 -88.4488 52 -89.1807 53 -89.0188 54 -87.5369 55 -89.0195
56 -88.3367 57 -88.9496 58 -88.4421 59 -88.7627 60 -88.1617
61 -89.2493 62 -89.0385 63 -88.8368 64 -89.1460 65 -89.4136
66 -88.5228 67 -88.6905 68 -88.7737 69 -88.0838 70 -75.1644
71 -75.5609 72 -75.2929 73 -75.0662 74 -75.1245 75 -74.8281
76 -75.1571 77 -75.4511 78 -74.9796 79 -75.3809 80 -75.0139
81 -74.6894 82 -74.7583 83 -75.1865 84 -75.4440 85 -74.9400
86 -75.0450 87 -74.8290 88 -75.2302 89 -75.3096 90 -75.3412
91 -75.0107 92 -75.7115 93 -75.3119 94 -74.9684 95 -75.1066
96 -75.3604 97 -74.3233 98 -75.0362 99 -75.0851 100 -75.4122
101 -75.2294 102 -74.6209 103 -74.6681 104 -75.1872 105 -75.2239
106 -75.2990 107 -74.9101 108 -75.1216 109 -74.8905 110 -75.4459
111 -75.0954 112 -74.7661 113 -74.8791 114 -74.6110 115 -75.1869
116 -74.4806 117 -75.3954 118 -75.0332 119 -74.7571 120 -74.8110
121 -74.7563 122 -75.1992 123 -74.9332 124 -75.5362 125 -74.2579
126 -75.1070 127 -75.0205 128 -74.8496 129 -75.2766 130 -74.9151
131 -74.7609 132 -75.2792 133 -75.1161 134 -75.1524 135 -74.6737
136 -74.7132 137 -74.8620 138 -74.9063 139 -75.1843 140 -75.0702
141 -75.0899 142 -75.3941 143 -75.2102 144 -74.3675 145 -74.9223
146 -75.2114 147 -75.2028 148 -75.2130 149 -75.2076 150 -74.4223
151 -75.0435 152 -75.1309 153 -74.9911 154 -75.1461 155 -75.0040
156 -75.1808 157 -74.6643 158 -75.2378 159 -75.2002 160 -75.1885
161 -75.0897 162 -75.4352 163 -75.3262 164 -75.0209 165 -75.2175
166 -74.9068 167 -74.8480 168 -74.9289 169 -74.7524 170 -74.5801
171 -75.4270 172 -52.2905 173 -52.7768 174 -52.6454 175 -52.6387
176 -52.3500 177 -52.2003 178 -52.3692 179 -52.2683 180 -52.1409
181 -52.6952 182 -52.6843 183 -52.6323 184 -52.6635 185 -52.4900
186 -52.2966 187 -52.2815 188 -52.4133 189 -52.0654 190 -52.3037
191 -52.2444 192 -51.9970 193 -52.5099 194 -52.5491 195 -52.4076
196 -52.3773 197 -52.3807 198 -54.0106 199 -52.4265 200 -52.2522
201 -55.8185 202 -52.3456 203 -52.3080 204 -52.1786 205 -52.3398
206 -53.8567 207 -52.2602 208 -52.6019 209 -52.4161 210 -52.0036
211 -52.2065 212 -51.9497 213 -52.4382 214 -51.9578 215 -52.2064
216 -52.6209 217 -35.5252 218 -34.8264 219 -34.7028 220 -35.2986
221 -34.9960 222 -34.7244 223 -35.2152 224 -35.1428 225 -35.2233
226 -35.0095 227 -35.2966 228 -35.1067 229 -39.5613 230 -38.0406
231 -39.2815 232 -38.5923 233 -38.1875 234 -38.8393 235 -38.9043
236 -37.8550 237 -38.3369 238 -39.3985 239 -38.2629 240 -39.3049
241 -34.7988 242 -35.8248 243 -34.8071 244 -35.2340 245 -34.9276
246 -35.4207 247 -35.2965 248 -39.7574 249 -34.8956 250 -35.1395
251 -34.9074 252 -34.8039 253 -34.8711 254 -34.8996 255 -34.9542
256 -35.1549 257 -38.8392 258 -35.0930 259 -35.0844 260 -35.0256
261 -34.6607 262 -36.1359 263 -36.5454 264 -36.4270 265 -36.2741
266 -36.1095 267 -36.6504 268 -36.4874 269 -36.4542 270 -36.3586
271 -36.0829 272 -35.9912 273 -36.0644 274 -36.1569 275 -36.3236
276 -36.3187 277 -36.1344 278 -37.0602 279 -36.1886 280 -36.1036
281 -36.1730 282 -35.8664 283 -35.7557 284 -35.7349 285 -36.2404
286 -36.4962 287 -36.0783 288 -36.5920 289 -36.4125 290 -36.2085
291 -36.0498 292 -36.7568 293 -36.5701 294 -36.3931 295 -36.3240
296 -36.0990 297 -35.9228 298 -36.0671 299 -36.0776 300 -36.3813
301 -36.1919 302 -36.1851 303 -36.9182 304 -36.1662 305 -36.0029
306 -36.0967 307 -35.8543 308 -35.8217 309 -35.7236 310 -35.9702
311 -36.3472 312 -36.2328 313 -36.5423 314 -36.3898 315 -36.2704
316 -36.0041 317 -36.4959 318 -36.5841 319 -36.4831 320 -36.3692
321 -36.2334 322 -35.8769 323 -36.2248 324 -36.0862 325 -36.3914
326 -36.2144 327 -35.9982 328 -36.2147 329 -36.1870 330 -36.1516
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351 -36.3281 352 -35.9497 353 -39.4564 354 -36.0092 355 -36.7963
356 -36.5398 357 -36.3514 358 -36.2371 359 -36.7278 360 -36.2528
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366 -35.8051 367 -36.6128 368 -36.2867 369 -36.0587 370 -36.2749
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376 -36.3776 377 -36.3787 378 -35.0483 379 -36.2176 380 -38.0016
381 -34.6154 382 -36.1789 383 -35.3899 384 -36.3465 385 -34.9098
386 -36.3847 387 -35.0172 388 -35.8410 389 -36.2491 390 -38.6061
391 -39.2689 392 -36.3371 393 -38.7530 394 -39.2419 395 -36.3308
396 -36.3288 397 -34.9240 398 -36.2650 399 -35.3053 400 -36.0828
401 -34.5044 402 -36.1212 403 -34.7095 404 -36.1568 405 -34.5327
406 -36.2721 407 -36.1503 408 -35.2512 409 -35.5507 410 -38.7949
411 -35.1737 412 -38.6338 413 -35.5553 414 -39.2605 415 -34.8322
416 -38.7332 417 -35.1642 418 -38.5905 419 -34.6129 420 -39.0526
421 -35.0126 422 -39.3029 423 -34.7524 424 -38.3102
E-fermi : -0.5502 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6040 2.00000
3 -20.4697 2.00000
4 -20.4239 2.00000
5 -20.4024 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10527.16583 10757.71686 11580.48716 -382.63401 -143.24336 -556.27043
E(xc) -5347.63109 -5348.33166 -5348.49542 -0.27383 -0.91755 -0.31931
Local -17249.29040-17439.10970-19242.03421 962.59985 340.68128 1187.36557
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7388620 -27.7476575 -37.3650381 1.9934624 -3.3479855 -5.8655547
in kB -7.4678088 -9.5319709 -12.8357666 0.6848011 -1.1501115 -2.0149555
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.127E+03 0.837E+02 0.167E+02 0.143E-11 -.249E-12 0.829E-12 -.127E+03 -.837E+02 -.167E+02 -.539E-02 -.700E-02 -.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16362 0.82839 15.93722 0.011532 0.012449 -0.024494
3.83424 1.28132 7.95620 -0.036349 -0.003724 0.012091
1.10932 4.07346 1.93623 0.018961 0.004898 0.009003
4.31993 5.42550 5.02837 -0.007295 0.002020 -0.005591
0.85202 1.43916 8.63847 -0.004716 -0.012436 0.001357
2.92091 1.27572 15.01508 -0.024069 0.031826 -0.006453
0.12358 3.15196 11.11216 0.007318 -0.015952 -0.007784
2.89441 3.39984 12.69626 -0.008116 -0.002398 -0.001894
0.96538 6.20975 16.45984 0.003677 0.000725 0.011666
4.50306 7.31249 7.53065 -0.017625 -0.001931 -0.015835
1.39519 10.84222 2.37511 -0.015511 -0.006119 -0.015844
4.36833 9.95501 2.62602 -0.015180 -0.011570 -0.002517
1.68910 6.49690 8.04317 -0.001759 0.003040 -0.012052
3.53285 5.55487 14.79778 -0.011500 0.000942 0.005221
0.33232 12.00408 10.64727 -0.002989 0.011914 0.002187
4.24124 10.74977 12.90090 -0.003156 -0.005260 0.006375
1.65821 12.86473 16.76025 -0.011012 -0.002445 -0.032630
3.93183 14.28954 4.60571 -0.000681 -0.000322 -0.002449
1.18128 15.71407 1.43499 -0.006772 -0.001756 -0.020801
3.44040 0.21294 3.03934 0.020926 0.017831 0.023640
2.22165 12.63506 8.16585 0.008681 -0.009768 -0.001517
4.26206 12.85115 15.16598 -0.008046 -0.020483 0.008422
0.67207 16.10395 10.86526 0.002604 0.009222 0.003258
2.85923 15.24823 13.58556 0.008704 -0.017479 -0.007782
5.75410 1.06657 16.09860 0.004596 0.002137 -0.006207
10.74203 0.17421 6.25045 -0.006168 0.013790 0.007725
8.00361 3.11750 0.31071 -0.003916 -0.010809 0.027175
10.72489 4.76877 2.95002 0.011701 -0.020103 0.014210
6.47326 0.25615 9.14980 -0.008923 -0.003446 -0.016273
9.42135 1.29955 13.41449 -0.021478 -0.000162 -0.026430
8.15144 2.71488 8.21278 0.007930 -0.000451 -0.000782
9.91480 5.03815 9.46534 -0.010554 0.025322 -0.038792
7.83001 5.00590 14.71345 -0.003249 -0.007438 -0.011689
11.83785 4.83237 5.90456 0.014701 0.029130 0.013679
7.50044 7.59250 16.30911 -0.006416 -0.003434 -0.002667
9.08081 9.75938 2.56840 0.014427 0.001915 0.014577
7.26408 8.12201 7.72923 0.013313 -0.008894 -0.009380
9.13749 6.05641 12.28180 -0.000817 0.002928 -0.023429
8.95480 10.91929 13.93122 -0.015629 -0.000273 -0.004094
10.31115 14.49511 16.72408 0.006453 0.004666 -0.008731
10.73324 12.69973 8.24360 -0.025563 0.013450 -0.010961
7.36649 14.80610 3.37815 0.004691 0.004498 0.009646
7.00064 12.24534 8.35127 0.012941 -0.005379 0.018252
11.34956 11.81460 15.58896 0.035149 0.020960 0.013039
6.87356 14.27138 10.85108 0.004310 0.027548 0.008744
9.46162 15.08606 12.35093 -0.012205 0.018920 -0.011472
15.44844 0.83210 6.14192 -0.010909 0.017685 0.003765
13.53465 4.96230 1.75040 -0.007354 -0.025792 -0.021740
15.71774 5.29712 4.10908 -0.003764 -0.036724 0.060364
11.66870 0.95027 9.14895 0.004701 0.001168 0.034235
13.94541 1.11547 15.03082 0.013146 -0.009349 0.002773
12.82607 3.77679 9.60113 -0.041722 -0.001371 -0.029453
14.51367 4.95327 11.90798 0.015752 -0.031519 -0.031818
13.15209 6.51037 15.66314 0.043958 -0.027147 -0.002656
0.08063 7.83412 5.73404 -0.010943 0.028446 -0.001040
12.06602 9.05362 3.10474 -0.003281 -0.014503 0.030944
16.41207 10.72125 4.89496 0.020835 -0.024571 0.020128
14.68774 8.74212 7.79992 0.007593 -0.022249 -0.016671
14.93435 7.62624 13.18094 0.011669 0.001261 -0.032250
12.15597 8.12192 9.37800 -0.018468 -0.040426 -0.009885
15.04758 10.72267 12.58031 0.014638 0.029236 0.009233
13.10656 11.23627 1.31237 0.001191 -0.013773 0.040659
16.26591 13.33841 6.48978 -0.010220 0.010431 0.003588
13.40846 13.86131 2.82219 -0.000071 -0.020527 0.000232
16.00322 15.24144 3.95884 -0.017478 0.004903 0.003562
13.70748 12.35984 7.63254 0.016078 -0.002126 -0.015378
15.88073 12.47830 15.01498 -0.008928 0.025717 0.000918
12.18343 15.32119 11.05255 -0.002275 0.034426 0.023465
13.83124 14.59726 15.03238 0.014630 -0.003518 0.001281
0.14562 16.63089 0.57917 0.011791 -0.022786 0.025365
4.55755 2.69241 7.46687 0.005878 0.006829 0.006617
4.78495 6.10533 6.45373 -0.000118 0.006903 0.008147
3.06322 6.27348 4.38230 0.000091 0.005943 0.009757
2.47829 1.68517 8.76602 0.013585 0.004657 -0.017101
0.52056 16.66853 9.30096 -0.005971 0.005394 -0.000224
2.91248 2.00770 13.56282 -0.001139 -0.005404 0.001603
0.11312 2.60965 9.56344 0.006888 -0.003466 -0.002447
2.65462 4.62772 13.75231 0.001302 0.012551 0.004673
1.62238 3.41578 11.65724 -0.010152 -0.000573 -0.010366
1.58765 1.69083 15.85883 0.003401 -0.006668 -0.001024
0.94262 5.55635 1.20499 -0.001590 0.022659 -0.005204
2.96137 10.84997 2.75029 0.039989 -0.007253 0.007874
3.23273 6.92932 8.47533 0.024447 0.004606 -0.009398
1.36458 7.16701 6.53114 0.031198 -0.015087 0.018815
4.59061 11.47272 14.33510 0.000386 0.000849 0.009596
5.45216 9.71283 12.46825 -0.008702 0.012664 0.003064
2.49115 6.25863 15.84256 0.018413 -0.002776 -0.018741
1.08912 11.79191 1.08124 -0.009072 -0.005157 0.032204
4.21285 15.55913 3.57904 -0.005808 -0.001482 -0.001379
1.55266 14.35654 0.63856 -0.010723 0.023912 0.015539
3.56842 0.25212 6.71780 -0.010935 -0.007208 -0.017548
2.46377 0.81569 4.25750 0.045238 0.015193 -0.008239
2.55504 16.56745 1.70895 -0.029935 -0.012956 -0.013606
3.51183 13.85263 14.11554 -0.014785 0.034037 -0.011004
2.95701 16.34388 14.81350 0.010095 -0.017687 0.000200
5.58345 13.98784 11.82913 0.001717 -0.011823 0.000466
3.67301 15.78645 12.28236 -0.011252 0.011726 0.009642
3.20238 12.51392 16.38745 0.010638 0.004085 0.002157
0.77226 12.77523 15.39064 0.007009 0.005430 0.008412
5.75487 0.13865 0.72106 -0.016998 0.007538 -0.016358
6.75911 2.31907 16.36285 -0.011776 -0.011527 0.005204
11.30355 4.35182 4.42648 -0.023865 0.027773 -0.026567
11.97049 5.37611 2.05493 0.000545 -0.002401 0.012680
9.41600 15.97096 6.78447 -0.037327 0.017653 0.014187
4.86655 0.56460 8.97940 0.021363 -0.012337 0.018008
6.68966 15.77202 10.27321 0.002963 -0.034794 0.016441
9.66654 5.07923 11.07628 -0.015555 0.018381 0.042531
11.40075 4.42064 9.18729 0.021125 -0.016846 0.014592
8.77374 4.12348 8.76734 -0.007373 0.008466 -0.000527
4.24575 1.72827 15.88777 0.020937 -0.004628 0.010173
8.46182 4.31839 16.06360 0.003929 0.014341 -0.006958
7.29427 6.50601 15.06597 -0.002827 0.013432 0.009818
10.50389 8.92952 2.63698 -0.036873 0.008007 -0.004108
9.30714 11.22251 1.84051 -0.039524 -0.008022 0.007719
5.86230 7.54114 8.41661 -0.007922 -0.010950 0.002455
7.15389 2.99413 6.94251 -0.030731 -0.002248 -0.007446
8.36590 8.48224 8.91348 -0.013545 0.011547 -0.001703
10.27703 10.78619 14.92282 -0.003646 -0.007068 -0.006079
9.35089 11.52846 12.45149 0.011147 -0.027760 0.020610
9.04526 5.10986 13.62430 0.003803 -0.004285 0.010800
4.63968 4.66745 15.62012 0.006959 0.019001 -0.000603
8.93758 15.34620 16.31604 -0.020171 -0.007181 0.017361
12.94502 13.05618 4.16919 -0.012462 -0.024713 -0.000717
7.33434 15.53427 1.84420 -0.003199 0.007763 -0.006964
9.83947 14.02944 8.51561 0.024727 -0.056581 0.031116
6.97819 13.12660 6.96418 -0.029559 0.019758 -0.018607
5.69698 11.24090 8.50416 -0.014457 -0.037223 -0.024086
12.76705 11.82892 14.80691 -0.015433 -0.010005 0.015836
6.94214 13.14284 9.70624 0.002737 -0.019399 -0.022188
9.03587 16.65826 12.48292 0.008073 -0.014106 0.012890
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13.62448 12.46271 11.83533 0.000713 0.003833 0.000021
13.25175 11.60963 6.44442 -0.000206 0.000497 0.000292
12.89474 13.56097 9.95478 0.011557 0.013569 0.033353
0.29359 3.09023 1.17099 0.003581 -0.002846 -0.006630
2.42809 6.60099 5.05980 0.004610 0.004479 -0.004427
1.42990 15.02868 13.28644 -0.008749 -0.002729 -0.000205
5.14347 13.11164 11.79202 -0.001601 0.011607 0.003763
13.57591 14.08271 16.39629 -0.001402 0.002652 0.002491
13.20669 0.18067 12.53778 0.017670 0.014816 -0.000634
-----------------------------------------------------------------------------------
total drift: 0.086837 -0.017657 -0.057628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1290912837 eV
energy without entropy= -2429.1670870816 energy(sigma->0) = -2429.14175655
d Force =-0.7504314E-04[-0.660E-03, 0.510E-03] d Energy = 0.3170772E-04-0.107E-03
d Force = 0.1211886E+00[ 0.120E+00, 0.123E+00] d Ewald = 0.1211884E+00 0.255E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9640642E-04 (-0.5800283E-02)
number of electron 1276.0000599 magnetization
augmentation part 63.0248482 magnetization
free energy = -0.242912918505E+04 energy without entropy= -0.242916725246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.6002111E-04 (-0.1553570E-03)
number of electron 1276.0000599 magnetization
augmentation part 63.0245327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
1.0400
free energy = -0.242912924508E+04 energy without entropy= -0.242916868053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.4134033E-04 (-0.2221281E-04)
number of electron 1276.0000599 magnetization
augmentation part 63.0243903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
0.9973 1.1521
free energy = -0.242912920373E+04 energy without entropy= -0.242916983470E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.3855527E-04 (-0.9286551E-05)
number of electron 1276.0000599 magnetization
augmentation part 63.0247450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.6757 0.9793 0.5747
free energy = -0.242912916518E+04 energy without entropy= -0.242917114825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.4355323E-04 (-0.4951702E-05)
number of electron 1276.0000599 magnetization
augmentation part 63.0244810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
1.7933 0.8640 0.6979 0.2699
free energy = -0.242912912163E+04 energy without entropy= -0.242917223870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.1788419E-04 (-0.1945536E-05)
number of electron 1276.0000599 magnetization
augmentation part 63.0244646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
1.4927 0.8876 0.8876 0.3882 0.3596
free energy = -0.242912913951E+04 energy without entropy= -0.242917175150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3972373E-04 (-0.1290796E-05)
number of electron 1276.0000599 magnetization
augmentation part 63.0244925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
2.3552 1.8463 0.9520 0.9520 0.7987 0.4451
free energy = -0.242912917923E+04 energy without entropy= -0.242917037249E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.8541155E-04 (-0.2297451E-04)
number of electron 1276.0000599 magnetization
augmentation part 63.0247242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
3.4758 2.0601 0.8896 0.8896 0.8994 0.6587 0.4390
free energy = -0.242912926465E+04 energy without entropy= -0.242916737215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.5513564E-04 (-0.2154716E-04)
number of electron 1276.0000599 magnetization
augmentation part 63.0246393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
3.8150 2.0697 0.8495 0.8495 0.8898 0.5771 0.4299 0.3407
free energy = -0.242912931978E+04 energy without entropy= -0.242916589452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1486273E-04 (-0.4631115E-05)
number of electron 1276.0000599 magnetization
augmentation part 63.0246705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
4.1996 2.1195 0.7714 0.7714 0.8399 0.7172 0.4394 0.4894 0.4894
free energy = -0.242912933464E+04 energy without entropy= -0.242916544566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.8899180E-05 (-0.3978167E-06)
number of electron 1276.0000599 magnetization
augmentation part 63.0246705 magnetization
free energy = -0.242912934354E+04 energy without entropy= -0.242916499803E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4272 2 -89.1962 3 -87.7276 4 -88.6407 5 -88.9620
6 -89.3016 7 -89.2946 8 -88.9017 9 -88.1792 10 -88.9260
11 -88.7782 12 -87.5346 13 -88.5690 14 -88.5621 15 -87.9653
16 -88.4481 17 -89.3389 18 -88.3329 19 -89.4787 20 -89.0777
21 -87.2511 22 -88.6901 23 -87.7344 24 -88.5013 25 -88.9835
26 -88.1345 27 -88.5720 28 -88.0404 29 -88.6943 30 -88.0891
31 -88.1023 32 -88.6123 33 -88.5751 34 -87.8121 35 -87.7718
36 -88.1176 37 -88.4888 38 -88.2664 39 -88.2410 40 -88.4169
41 -88.0409 42 -88.0780 43 -88.7075 44 -89.1635 45 -89.3362
46 -88.6498 47 -87.8635 48 -88.4027 49 -87.8787 50 -88.7422
51 -88.4497 52 -89.1803 53 -89.0187 54 -87.5449 55 -89.0176
56 -88.3394 57 -88.9496 58 -88.4414 59 -88.7656 60 -88.1621
61 -89.2502 62 -89.0392 63 -88.8369 64 -89.1468 65 -89.4123
66 -88.5227 67 -88.6933 68 -88.7750 69 -88.0865 70 -75.1633
71 -75.5590 72 -75.2923 73 -75.0658 74 -75.1245 75 -74.8288
76 -75.1586 77 -75.4514 78 -74.9798 79 -75.3820 80 -75.0152
81 -74.6887 82 -74.7591 83 -75.1866 84 -75.4439 85 -74.9415
86 -75.0464 87 -74.8299 88 -75.2307 89 -75.3095 90 -75.3416
91 -75.0101 92 -75.7103 93 -75.3100 94 -74.9692 95 -75.1055
96 -75.3610 97 -74.3234 98 -75.0380 99 -75.0873 100 -75.4112
101 -75.2290 102 -74.6126 103 -74.6634 104 -75.1877 105 -75.2237
106 -75.3000 107 -74.9096 108 -75.1212 109 -74.8897 110 -75.4454
111 -75.0949 112 -74.7676 113 -74.8819 114 -74.6141 115 -75.1856
116 -74.4798 117 -75.3960 118 -75.0329 119 -74.7584 120 -74.8116
121 -74.7557 122 -75.1995 123 -74.9336 124 -75.5370 125 -74.2590
126 -75.1068 127 -75.0202 128 -74.8518 129 -75.2764 130 -74.9171
131 -74.7615 132 -75.2808 133 -75.1176 134 -75.1519 135 -74.6642
136 -74.7056 137 -74.8604 138 -74.9071 139 -75.1844 140 -75.0701
141 -75.0913 142 -75.3955 143 -75.2093 144 -74.3675 145 -74.9221
146 -75.2131 147 -75.2025 148 -75.2118 149 -75.2088 150 -74.4130
151 -75.0426 152 -75.1316 153 -74.9907 154 -75.1469 155 -75.0045
156 -75.1821 157 -74.6719 158 -75.2396 159 -75.2004 160 -75.1895
161 -75.0887 162 -75.4341 163 -75.3256 164 -75.0216 165 -75.2159
166 -74.9070 167 -74.8509 168 -74.9291 169 -74.7550 170 -74.5823
171 -75.4279 172 -52.2871 173 -52.7760 174 -52.6440 175 -52.6384
176 -52.3495 177 -52.2009 178 -52.3698 179 -52.2693 180 -52.1421
181 -52.6939 182 -52.6843 183 -52.6319 184 -52.6643 185 -52.4916
186 -52.2971 187 -52.2813 188 -52.4136 189 -52.0659 190 -52.3024
191 -52.2414 192 -51.9982 193 -52.5093 194 -52.5490 195 -52.4100
196 -52.3781 197 -52.3803 198 -54.0115 199 -52.4273 200 -52.2520
201 -55.8187 202 -52.3470 203 -52.3086 204 -52.1774 205 -52.3402
206 -53.8499 207 -52.2577 208 -52.5982 209 -52.4099 210 -52.0024
211 -52.2093 212 -51.9574 213 -52.4386 214 -51.9633 215 -52.2066
216 -52.6218 217 -35.5240 218 -34.8268 219 -34.6990 220 -35.3002
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226 -35.0086 227 -35.2958 228 -35.1049 229 -39.5578 230 -38.0404
231 -39.2849 232 -38.5919 233 -38.1880 234 -38.8371 235 -38.9075
236 -37.8516 237 -38.3393 238 -39.3981 239 -38.2557 240 -39.3075
241 -34.8002 242 -35.8250 243 -34.8074 244 -35.2351 245 -34.9293
246 -35.4205 247 -35.2963 248 -39.7518 249 -34.8962 250 -35.1397
251 -34.9082 252 -34.8056 253 -34.8741 254 -34.9020 255 -34.9564
256 -35.1566 257 -38.8413 258 -35.0933 259 -35.0852 260 -35.0273
261 -34.6641 262 -36.1355 263 -36.5442 264 -36.4278 265 -36.2743
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286 -36.4992 287 -36.0764 288 -36.5919 289 -36.4130 290 -36.2106
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321 -36.2338 322 -35.8766 323 -36.2225 324 -36.0854 325 -36.3917
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366 -35.8068 367 -36.6133 368 -36.2887 369 -36.0594 370 -36.2777
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401 -34.4923 402 -36.1213 403 -34.7095 404 -36.1568 405 -34.5183
406 -36.2744 407 -36.1507 408 -35.2519 409 -35.5508 410 -38.7940
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416 -38.7336 417 -35.1650 418 -38.5933 419 -34.6091 420 -39.0526
421 -35.0123 422 -39.3040 423 -34.7554 424 -38.3102
E-fermi : -0.5413 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6029 2.00000
3 -20.4689 2.00000
4 -20.4242 2.00000
5 -20.4022 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10527.20946 10757.64818 11580.49896 -382.78877 -143.30101 -556.46225
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6438196 -27.6782783 -37.3764547 1.9214664 -3.3254522 -5.9173836
in kB -7.4351595 -9.5081375 -12.8396885 0.6600688 -1.1423708 -2.0327600
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
0.127E+03 0.837E+02 0.167E+02 0.142E-13 -.128E-11 -.671E-12 -.127E+03 -.837E+02 -.167E+02 -.305E-03 0.360E-03 -.394E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16370 0.82841 15.93703 0.007602 0.008656 -0.015386
3.83415 1.28125 7.95642 -0.026105 -0.001138 0.006248
1.10898 4.07351 1.93641 0.016278 -0.000781 0.015998
4.31986 5.42546 5.02839 -0.005838 0.000774 -0.004784
0.85189 1.43912 8.63855 0.000252 -0.008309 -0.003932
2.92075 1.27585 15.01502 -0.015633 0.022298 -0.003774
0.12381 3.15196 11.11216 0.002122 -0.014784 -0.008101
2.89448 3.39959 12.69622 -0.005476 0.001591 -0.002378
0.96522 6.20971 16.46001 0.004573 -0.000662 0.010084
4.50283 7.31251 7.53057 -0.010518 -0.004451 -0.014355
1.39521 10.84221 2.37491 -0.012889 -0.004502 -0.006533
4.36831 9.95507 2.62599 -0.010968 -0.011676 -0.003547
1.68912 6.49704 8.04299 -0.002561 -0.004099 -0.002232
3.53260 5.55479 14.79799 -0.001996 0.001241 0.002892
0.33247 12.00424 10.64730 -0.005162 0.006066 0.002260
4.24135 10.74969 12.90086 -0.005054 -0.001210 0.003603
1.65834 12.86469 16.76006 -0.010580 -0.002581 -0.022360
3.93187 14.28940 4.60579 -0.002664 0.002218 -0.003191
1.18130 15.71390 1.43480 -0.005719 0.000230 -0.012663
3.44057 0.21284 3.03935 0.013051 0.015495 0.017335
2.22180 12.63507 8.16585 0.009258 -0.007374 -0.002420
4.26200 12.85106 15.16592 -0.004804 -0.012663 0.005971
0.67203 16.10399 10.86519 0.002749 0.009013 0.004979
2.85930 15.24817 13.58555 0.004146 -0.009876 -0.006656
5.75403 1.06656 16.09871 0.005406 0.001675 -0.006572
10.74192 0.17441 6.25035 0.000068 0.008029 0.005547
8.00355 3.11739 0.31091 -0.004785 -0.008104 0.020899
10.72490 4.76870 2.95001 0.013254 -0.011707 0.017897
6.47333 0.25622 9.14981 -0.009067 -0.003370 -0.010541
9.42125 1.29962 13.41436 -0.012202 -0.001700 -0.017397
8.15143 2.71461 8.21270 0.006724 0.004891 -0.001388
9.91494 5.03805 9.46520 -0.005556 0.019179 -0.031047
7.82985 5.00578 14.71341 -0.002426 -0.005858 -0.006400
11.83826 4.83246 5.90437 0.025325 0.022884 0.014241
7.50019 7.59251 16.30908 -0.005835 -0.005607 -0.000976
9.08103 9.75939 2.56853 0.012851 0.001839 0.008842
7.26420 8.12173 7.72926 0.005182 -0.008005 -0.010063
9.13737 6.05645 12.28173 0.002217 -0.001748 -0.019253
8.95457 10.91929 13.93104 -0.009783 0.000734 -0.000721
10.31120 14.49518 16.72396 0.002985 0.003215 -0.002962
10.73291 12.69978 8.24362 -0.015104 0.009985 -0.006878
7.36663 14.80609 3.37835 0.001212 0.003740 0.007041
7.00074 12.24543 8.35138 0.006732 -0.004946 0.010206
11.34969 11.81475 15.58896 0.022282 0.015176 0.008854
6.87354 14.27171 10.85123 0.004148 0.014274 0.004163
9.46156 15.08616 12.35080 -0.007572 0.013294 -0.005465
15.44833 0.83222 6.14165 -0.004431 0.011249 0.008213
13.53434 4.96232 1.75012 -0.006989 -0.039928 -0.013037
15.71732 5.29691 4.10963 -0.003363 -0.026496 0.044725
11.66868 0.95017 9.14902 0.002970 0.004291 0.022241
13.94543 1.11543 15.03104 0.009827 -0.002213 -0.001324
12.82613 3.77666 9.60080 -0.033757 0.000932 -0.020226
14.51394 4.95312 11.90764 0.008603 -0.024126 -0.021107
13.15234 6.51027 15.66319 0.041294 -0.024188 -0.006748
0.08038 7.83425 5.73415 -0.004190 0.016829 -0.002872
12.06620 9.05366 3.10507 -0.002200 -0.011076 0.019134
16.41234 10.72096 4.89518 0.012314 -0.013312 0.011031
14.68781 8.74184 7.79991 0.002898 -0.012797 -0.010314
14.93437 7.62623 13.18072 0.014880 0.006833 -0.033612
12.15572 8.12143 9.37793 -0.014025 -0.022805 -0.008005
15.04757 10.72292 12.58020 0.013312 0.019853 0.007651
13.10666 11.23617 1.31255 -0.000641 -0.010084 0.031433
16.26591 13.33834 6.48985 -0.007442 0.009689 0.003242
13.40872 13.86130 2.82199 -0.001251 -0.012676 0.002382
16.00341 15.24140 3.95884 -0.017928 0.007643 0.001081
13.70754 12.35980 7.63269 0.009716 0.000440 -0.010772
15.88083 12.47851 15.01510 -0.008271 0.015925 -0.002195
12.18341 15.32135 11.05263 -0.001932 0.024257 0.014190
13.83128 14.59732 15.03229 0.012312 -0.001446 0.001439
0.14584 16.63071 0.57916 0.006665 -0.016335 0.015424
4.55777 2.69251 7.46683 -0.001511 0.002260 0.006277
4.78483 6.10525 6.45387 -0.001287 0.005479 0.004508
3.06310 6.27338 4.38239 0.001903 0.005686 0.008668
2.47833 1.68518 8.76611 0.008439 0.004250 -0.015958
0.52065 16.66858 9.30093 -0.007216 0.001350 0.001354
2.91264 2.00747 13.56270 -0.002374 -0.004347 -0.000241
0.11315 2.60962 9.56352 0.006220 -0.002766 -0.003175
2.65489 4.62755 13.75233 -0.001173 0.009336 0.003011
1.62250 3.41585 11.65709 -0.005899 0.000051 -0.008003
1.58755 1.69078 15.85867 0.004325 -0.002840 0.000023
0.94243 5.55614 1.20494 -0.002197 0.026801 -0.006994
2.96157 10.85000 2.75022 0.031725 -0.005409 0.006303
3.23285 6.92932 8.47545 0.017058 0.003635 -0.008903
1.36438 7.16686 6.53131 0.029123 -0.010613 0.012891
4.59076 11.47290 14.33497 0.000398 -0.003707 0.006196
5.45214 9.71267 12.46818 -0.008411 0.010150 0.003998
2.49097 6.25855 15.84260 0.015915 -0.001701 -0.016806
1.08911 11.79192 1.08126 -0.007760 -0.001173 0.026707
4.21295 15.55896 3.57911 -0.006444 0.000542 -0.002954
1.55279 14.35650 0.63845 -0.009473 0.016837 0.011744
3.56863 0.25201 6.71775 -0.009803 -0.004562 -0.011973
2.46391 0.81569 4.25751 0.031433 0.010261 -0.010360
2.55492 16.56731 1.70873 -0.019986 -0.009255 -0.004127
3.51176 13.85280 14.11546 -0.009655 0.023302 -0.004857
2.95688 16.34379 14.81359 0.010001 -0.012723 0.000079
5.58349 13.98775 11.82915 0.001659 -0.008784 0.001903
3.67307 15.78647 12.28245 -0.007527 0.010834 0.006701
3.20247 12.51368 16.38732 0.009403 0.003873 0.003670
0.77247 12.77499 15.39069 0.002217 0.005631 0.001581
5.75488 0.13855 0.72101 -0.013646 0.007506 -0.010261
6.75904 2.31906 16.36275 -0.009320 -0.009861 0.006882
11.30393 4.35190 4.42615 -0.023756 0.028162 -0.018772
11.97020 5.37627 2.05479 0.004527 0.000062 0.009309
9.41584 15.97103 6.78415 -0.027042 0.010849 0.013989
4.86675 0.56469 8.97976 0.012204 -0.009245 0.012675
6.68956 15.77207 10.27339 0.003246 -0.028876 0.013800
9.66666 5.07918 11.07652 -0.012658 0.016694 0.029724
11.40114 4.42068 9.18708 0.009350 -0.011297 0.015666
8.77389 4.12325 8.76733 -0.006774 0.006738 -0.000542
4.24580 1.72831 15.88773 0.015261 -0.004450 0.008124
8.46173 4.31843 16.06369 0.001964 0.012446 -0.006028
7.29431 6.50605 15.06597 -0.003524 0.011745 0.008407
10.50396 8.92954 2.63713 -0.030719 0.007670 -0.002403
9.30731 11.22267 1.84088 -0.031726 -0.007674 0.002298
5.86216 7.54090 8.41652 -0.004101 -0.008560 0.000897
7.15383 2.99403 6.94249 -0.021943 -0.002341 -0.007511
8.36585 8.48217 8.91361 -0.013978 0.010813 -0.001820
10.27700 10.78613 14.92262 -0.001755 -0.002221 -0.004710
9.35070 11.52844 12.45135 0.008000 -0.021060 0.017795
9.04513 5.10977 13.62437 0.004825 -0.001467 0.006256
4.63973 4.66758 15.62040 0.003177 0.014979 -0.000687
8.93752 15.34623 16.31634 -0.015396 -0.006414 0.011067
12.94541 13.05621 4.16910 -0.010721 -0.015606 0.000411
7.33431 15.53427 1.84419 -0.003207 0.004578 -0.000343
9.83930 14.02939 8.51570 0.018553 -0.041539 0.019934
6.97814 13.12668 6.96386 -0.021249 0.010617 -0.007826
5.69690 11.24081 8.50412 -0.009025 -0.026539 -0.018220
12.76686 11.82900 14.80676 -0.009430 -0.009637 0.012664
6.94207 13.14287 9.70630 0.002994 -0.014314 -0.018040
9.03597 16.65822 12.48303 0.005633 -0.010217 0.011492
10.63504 14.85737 11.25600 -0.009402 -0.002813 0.006990
8.19756 14.18472 11.79911 0.006066 -0.001899 0.000702
10.61638 13.27474 15.66718 -0.001623 -0.011509 -0.000155
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12.89467 13.56108 9.95493 0.009394 0.008756 0.022748
0.29301 3.09007 1.17151 0.005141 -0.001851 -0.006996
2.42809 6.60089 5.05992 0.002398 0.005199 -0.003419
1.42999 15.02867 13.28639 -0.009420 -0.002767 -0.000642
5.14340 13.11165 11.79194 -0.002021 0.009791 0.003341
13.57574 14.08266 16.39608 -0.001709 0.002289 0.003765
13.20649 0.18078 12.53797 0.014735 0.011711 -0.000671
-----------------------------------------------------------------------------------
total drift: 0.087337 -0.022189 -0.057315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1293435433 eV
energy without entropy= -2429.1649980344 energy(sigma->0) = -2429.14122837
d Force = 0.2033211E-03[ 0.343E-04, 0.372E-03] d Energy = 0.2522597E-03-0.489E-04
d Force =-0.6798657E-01[-0.685E-01,-0.675E-01] d Ewald =-0.6798584E-01-0.733E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1023211E-02 (-0.1429045E-01)
number of electron 1276.0000594 magnetization
augmentation part 63.0242875 magnetization
free energy = -0.242913035786E+04 energy without entropy= -0.242916540284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2098362E-03 (-0.3328933E-03)
number of electron 1276.0000594 magnetization
augmentation part 63.0249854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
0.8795
free energy = -0.242913056769E+04 energy without entropy= -0.242916688355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.6285094E-04 (-0.2930629E-04)
number of electron 1276.0000594 magnetization
augmentation part 63.0243424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
0.9950 0.9950
free energy = -0.242913050484E+04 energy without entropy= -0.242916765840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.4593022E-04 (-0.1834851E-04)
number of electron 1276.0000594 magnetization
augmentation part 63.0248634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
1.6248 1.0906 0.5200
free energy = -0.242913045891E+04 energy without entropy= -0.242916881004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.6500061E-04 (-0.9408213E-05)
number of electron 1276.0000594 magnetization
augmentation part 63.0244842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.0808 0.8663 0.8663 0.4134
free energy = -0.242913039391E+04 energy without entropy= -0.242917003385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.3300050E-04 (-0.6437784E-05)
number of electron 1276.0000594 magnetization
augmentation part 63.0244286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
2.0368 0.8653 0.8653 0.3837 0.1779
free energy = -0.242913036091E+04 energy without entropy= -0.242917094077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.1133593E-04 (-0.1606531E-05)
number of electron 1276.0000594 magnetization
augmentation part 63.0244645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
2.0051 0.9122 0.9122 0.4021 0.4003 0.3222
free energy = -0.242913037225E+04 energy without entropy= -0.242917070237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.4463647E-04 (-0.9615974E-06)
number of electron 1276.0000594 magnetization
augmentation part 63.0244408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
3.3018 2.0571 0.9340 0.9340 0.5577 0.5577 0.3955
free energy = -0.242913041688E+04 energy without entropy= -0.242916951450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1640979E-03 (-0.2608661E-04)
number of electron 1276.0000594 magnetization
augmentation part 63.0244548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.9814 2.0523 0.9448 0.9448 0.5707 0.5707 0.3933 0.1706
free energy = -0.242913058098E+04 energy without entropy= -0.242916477578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6668335E-04 (-0.4653508E-04)
number of electron 1276.0000594 magnetization
augmentation part 63.0244150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.9990 2.0529 0.9403 0.9403 0.5764 0.5764 0.3920 0.1257 0.0560
free energy = -0.242913064766E+04 energy without entropy= -0.242916440745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2541885E-05 (-0.1163561E-05)
number of electron 1276.0000594 magnetization
augmentation part 63.0244150 magnetization
free energy = -0.242913065020E+04 energy without entropy= -0.242916439651E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4278 2 -89.1953 3 -87.7234 4 -88.6390 5 -88.9623
6 -89.3014 7 -89.2971 8 -88.9023 9 -88.1781 10 -88.9251
11 -88.7785 12 -87.5358 13 -88.5680 14 -88.5613 15 -87.9673
16 -88.4481 17 -89.3414 18 -88.3326 19 -89.4767 20 -89.0752
21 -87.2515 22 -88.6915 23 -87.7352 24 -88.5018 25 -88.9833
26 -88.1331 27 -88.5723 28 -88.0318 29 -88.6958 30 -88.0903
31 -88.1021 32 -88.6132 33 -88.5766 34 -87.7978 35 -87.7742
36 -88.1200 37 -88.4872 38 -88.2669 39 -88.2417 40 -88.4195
41 -88.0398 42 -88.0765 43 -88.7067 44 -89.1650 45 -89.3369
46 -88.6510 47 -87.8615 48 -88.3939 49 -87.8720 50 -88.7434
51 -88.4512 52 -89.1817 53 -89.0200 54 -87.5517 55 -89.0175
56 -88.3417 57 -88.9495 58 -88.4408 59 -88.7700 60 -88.1610
61 -89.2526 62 -89.0420 63 -88.8361 64 -89.1477 65 -89.4114
66 -88.5232 67 -88.6971 68 -88.7764 69 -88.0906 70 -75.1622
71 -75.5594 72 -75.2913 73 -75.0638 74 -75.1259 75 -74.8285
76 -75.1593 77 -75.4518 78 -74.9792 79 -75.3829 80 -75.0148
81 -74.6846 82 -74.7585 83 -75.1859 84 -75.4412 85 -74.9417
86 -75.0466 87 -74.8285 88 -75.2314 89 -75.3092 90 -75.3408
91 -75.0103 92 -75.7092 93 -75.3089 94 -74.9696 95 -75.1053
96 -75.3619 97 -74.3235 98 -75.0387 99 -75.0894 100 -75.4102
101 -75.2297 102 -74.6054 103 -74.6574 104 -75.1878 105 -75.2244
106 -75.3006 107 -74.9115 108 -75.1223 109 -74.8904 110 -75.4450
111 -75.0954 112 -74.7692 113 -74.8845 114 -74.6172 115 -75.1843
116 -74.4788 117 -75.3959 118 -75.0349 119 -74.7595 120 -74.8128
121 -74.7563 122 -75.2009 123 -74.9342 124 -75.5364 125 -74.2600
126 -75.1082 127 -75.0209 128 -74.8532 129 -75.2767 130 -74.9183
131 -74.7624 132 -75.2813 133 -75.1193 134 -75.1526 135 -74.6467
136 -74.6994 137 -74.8597 138 -74.9077 139 -75.1881 140 -75.0704
141 -75.0923 142 -75.3952 143 -75.2101 144 -74.3691 145 -74.9243
146 -75.2111 147 -75.2028 148 -75.2127 149 -75.2054 150 -74.4061
151 -75.0409 152 -75.1349 153 -74.9899 154 -75.1494 155 -75.0069
156 -75.1846 157 -74.6755 158 -75.2405 159 -75.1985 160 -75.1918
161 -75.0889 162 -75.4330 163 -75.3275 164 -75.0206 165 -75.2165
166 -74.9071 167 -74.8536 168 -74.9301 169 -74.7567 170 -74.5852
171 -75.4306 172 -52.2858 173 -52.7747 174 -52.6436 175 -52.6401
176 -52.3497 177 -52.2006 178 -52.3700 179 -52.2688 180 -52.1425
181 -52.6934 182 -52.6840 183 -52.6325 184 -52.6645 185 -52.4928
186 -52.2971 187 -52.2813 188 -52.4142 189 -52.0665 190 -52.3006
191 -52.2398 192 -52.0001 193 -52.5104 194 -52.5491 195 -52.4101
196 -52.3777 197 -52.3785 198 -54.0109 199 -52.4292 200 -52.2516
201 -55.8178 202 -52.3483 203 -52.3088 204 -52.1774 205 -52.3411
206 -53.8443 207 -52.2554 208 -52.5967 209 -52.4074 210 -52.0016
211 -52.2079 212 -51.9607 213 -52.4397 214 -51.9674 215 -52.2079
216 -52.6245 217 -35.5234 218 -34.8285 219 -34.6863 220 -35.2983
221 -34.9991 222 -34.7305 223 -35.2152 224 -35.1438 225 -35.2258
226 -35.0106 227 -35.2988 228 -35.1056 229 -39.5581 230 -38.0398
231 -39.2873 232 -38.5953 233 -38.1886 234 -38.8363 235 -38.9104
236 -37.8501 237 -38.3405 238 -39.4023 239 -38.2462 240 -39.3079
241 -34.8002 242 -35.8269 243 -34.8068 244 -35.2353 245 -34.9301
246 -35.4225 247 -35.2959 248 -39.7487 249 -34.8962 250 -35.1387
251 -34.9061 252 -34.8073 253 -34.8789 254 -34.9015 255 -34.9577
256 -35.1583 257 -38.8450 258 -35.0946 259 -35.0852 260 -35.0308
261 -34.6689 262 -36.1306 263 -36.5419 264 -36.4283 265 -36.2730
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271 -36.0817 272 -35.9921 273 -36.0581 274 -36.1485 275 -36.3240
276 -36.3213 277 -36.1372 278 -37.0600 279 -36.1930 280 -36.1020
281 -36.1752 282 -35.8655 283 -35.7715 284 -35.7495 285 -36.2431
286 -36.5016 287 -36.0713 288 -36.5900 289 -36.4131 290 -36.2112
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316 -36.0078 317 -36.4945 318 -36.5859 319 -36.4829 320 -36.3744
321 -36.2344 322 -35.8769 323 -36.2181 324 -36.0806 325 -36.3929
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366 -35.8102 367 -36.6127 368 -36.2910 369 -36.0563 370 -36.2780
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386 -36.3883 387 -35.0192 388 -35.8461 389 -36.2304 390 -38.6094
391 -39.2700 392 -36.3376 393 -38.7526 394 -39.2490 395 -36.3309
396 -36.3293 397 -34.9277 398 -36.2706 399 -35.3039 400 -36.0831
401 -34.4774 402 -36.1178 403 -34.7099 404 -36.1575 405 -34.5044
406 -36.2770 407 -36.1524 408 -35.2513 409 -35.5497 410 -38.7956
411 -35.1740 412 -38.6337 413 -35.5546 414 -39.2674 415 -34.8348
416 -38.7354 417 -35.1649 418 -38.5972 419 -34.6046 420 -39.0502
421 -35.0126 422 -39.3064 423 -34.7609 424 -38.3102
E-fermi : -0.5319 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6023 2.00000
3 -20.4698 2.00000
4 -20.4253 2.00000
5 -20.4032 2.00000
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298 -4.8552 2.00000
299 -4.8465 2.00000
300 -4.8359 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10527.00096 10757.40798 11580.34794 -382.64652 -142.81006 -556.20397
E(xc) -5347.63717 -5348.33726 -5348.50261 -0.27177 -0.91972 -0.31808
Local -17249.34960-17438.34027-19241.71738 962.97137 339.50012 1187.30965
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7252012 -27.7605917 -37.4464694 1.9091198 -3.2647812 -5.9312610
in kB -7.4631160 -9.5364141 -12.8637402 0.6558274 -1.1215289 -2.0375272
external PRESSURE = -9.9544234 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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-----------------------------------------------------------------------------------------------
0.127E+03 0.837E+02 0.167E+02 -.604E-12 0.355E-12 -.269E-12 -.127E+03 -.837E+02 -.167E+02 -.193E-01 0.123E-01 -.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16368 0.82848 15.93711 0.008837 0.009176 -0.013889
3.83397 1.28133 7.95619 -0.022092 -0.006507 0.007970
1.10963 4.07344 1.93635 0.016488 0.007166 0.007004
4.31988 5.42552 5.02831 -0.004577 0.001114 -0.006504
0.85207 1.43908 8.63840 -0.006122 -0.010528 -0.000456
2.92079 1.27592 15.01505 -0.013613 0.019086 -0.002876
0.12353 3.15179 11.11207 0.001174 -0.006784 -0.007561
2.89432 3.39995 12.69625 -0.006339 -0.003007 -0.001401
0.96549 6.20976 16.45990 0.006364 0.000969 0.010238
4.50302 7.31244 7.53052 -0.014000 0.002516 -0.014345
1.39503 10.84217 2.37510 -0.001629 -0.007581 -0.008887
4.36822 9.95486 2.62599 -0.010698 -0.010412 -0.001602
1.68906 6.49681 8.04322 0.002470 0.005180 -0.013266
3.53291 5.55491 14.79774 -0.009421 0.002562 0.001820
0.33221 12.00410 10.64729 -0.002417 0.008739 -0.000174
4.24115 10.74979 12.90095 -0.002750 -0.004104 0.005844
1.65804 12.86471 16.76006 -0.005911 0.004429 -0.014965
3.93178 14.28961 4.60564 -0.001360 0.000784 -0.001381
1.18120 15.71413 1.43491 -0.006212 0.000051 -0.007905
3.44049 0.21315 3.03954 0.015277 0.013111 0.008918
2.22170 12.63497 8.16583 0.005040 -0.007529 -0.000926
4.26203 12.85104 15.16607 -0.006313 -0.011959 0.003791
0.67212 16.10403 10.86534 0.003414 0.008249 0.000862
2.85925 15.24814 13.58549 0.002825 -0.009654 -0.005335
5.75419 1.06660 16.09848 0.001299 -0.001092 -0.004306
10.74207 0.17424 6.25054 -0.008207 0.011550 0.003679
8.00358 3.11745 0.31088 0.000448 -0.005037 0.023191
10.72504 4.76866 2.95023 0.010073 -0.017862 0.012754
6.47314 0.25609 9.14967 -0.001180 -0.005181 -0.011227
9.42125 1.29951 13.41434 -0.017736 -0.001281 -0.018136
8.15152 2.71503 8.21279 0.000750 -0.002860 -0.006665
9.91469 5.03841 9.46504 -0.007370 0.018491 -0.026663
7.83004 5.00588 14.71339 -0.003381 -0.004289 -0.009074
11.83799 4.83260 5.90479 0.014002 0.016314 -0.001154
7.50046 7.59243 16.30912 -0.005987 -0.001936 0.000336
9.08088 9.75940 2.56846 0.005513 -0.000560 0.014259
7.26410 8.12202 7.72910 0.008739 -0.009961 -0.007200
9.13756 6.05637 12.28160 -0.003120 0.010478 -0.012170
8.95477 10.91930 13.93127 -0.013786 -0.001696 -0.000519
10.31116 14.49512 16.72408 0.003244 0.004312 -0.009073
10.73319 12.69982 8.24352 -0.013146 0.000735 -0.009736
7.36645 14.80614 3.37816 0.004434 0.004404 0.005438
7.00068 12.24525 8.35135 0.005058 -0.006835 0.008336
11.34977 11.81472 15.58906 0.020234 0.015451 0.006945
6.87362 14.27142 10.85108 0.003266 0.013622 0.006435
9.46156 15.08617 12.35091 -0.010534 0.010277 -0.007061
15.44843 0.83219 6.14211 -0.013898 0.019136 -0.000510
13.53468 4.96184 1.75035 -0.009521 -0.021807 -0.005195
15.71785 5.29689 4.10940 -0.005378 -0.039293 0.052842
11.66874 0.95035 9.14918 0.001985 -0.000800 0.019354
13.94552 1.11546 15.03073 0.008016 -0.004698 0.010816
12.82566 3.77685 9.60102 -0.017301 0.000415 -0.022608
14.51367 4.95305 11.90786 0.013584 -0.017426 -0.021478
13.15247 6.51013 15.66304 0.039012 -0.025297 0.010922
0.08067 7.83427 5.73396 -0.010221 0.016268 -0.002299
12.06593 9.05349 3.10485 -0.003237 -0.009686 0.025143
16.41212 10.72120 4.89502 0.016705 -0.019160 0.017093
14.68775 8.74207 7.79981 0.006732 -0.021984 -0.017542
14.93451 7.62632 13.18063 0.008074 -0.003144 -0.023638
12.15590 8.12183 9.37793 -0.011273 -0.031848 -0.009069
15.04773 10.72281 12.58044 0.008034 0.017830 0.004005
13.10652 11.23620 1.31267 0.001470 -0.012851 0.033534
16.26583 13.33854 6.48979 -0.007514 0.011548 0.004062
13.40836 13.86117 2.82229 -0.002765 -0.011074 0.002122
16.00295 15.24154 3.95885 -0.009742 0.003092 0.008746
13.70757 12.35986 7.63236 0.012312 -0.002026 -0.011295
15.88061 12.47840 15.01491 -0.003640 0.016569 0.000688
12.18341 15.32142 11.05268 -0.003264 0.012172 0.004964
13.83136 14.59722 15.03243 0.012277 0.000634 0.000478
0.14562 16.63077 0.57935 0.005913 -0.012663 0.010738
4.55746 2.69240 7.46696 0.002526 0.007959 0.003780
4.78497 6.10542 6.45374 0.000026 0.003451 0.004402
3.06328 6.27357 4.38237 0.002234 0.006077 0.006761
2.47836 1.68521 8.76581 0.004445 0.005093 -0.010241
0.52044 16.66853 9.30099 -0.004273 0.005740 0.001386
2.91240 2.00773 13.56286 -0.001131 -0.001162 -0.002699
0.11319 2.60963 9.56337 0.006936 -0.003568 -0.000081
2.65450 4.62788 13.75234 0.001045 0.009051 0.000878
1.62227 3.41576 11.65720 -0.010372 -0.000244 -0.009366
1.58773 1.69081 15.85888 -0.000318 -0.005824 -0.000341
0.94267 5.55673 1.20493 -0.000524 0.014730 -0.001687
2.96166 10.84990 2.75038 0.022193 -0.004157 0.004748
3.23288 6.92936 8.47519 0.017151 0.001922 -0.005782
1.36499 7.16694 6.53122 0.020144 -0.007993 0.013533
4.59056 11.47261 14.33522 0.000254 0.002037 0.009856
5.45207 9.71300 12.46831 -0.006666 0.007148 0.003107
2.49139 6.25864 15.84235 0.009287 0.000904 -0.013369
1.08903 11.79188 1.08153 -0.006821 0.003933 0.018229
4.21274 15.55919 3.57899 -0.003620 -0.004489 0.000145
1.55251 14.35674 0.63873 -0.007829 0.003950 0.004965
3.56823 0.25211 6.71768 -0.007095 -0.008019 -0.008210
2.46408 0.81581 4.25738 0.012774 0.010958 -0.002237
2.55485 16.56739 1.70899 -0.021412 -0.009096 -0.006235
3.51175 13.85283 14.11552 -0.007771 0.020425 -0.004133
2.95717 16.34376 14.81346 0.008424 -0.008465 0.000967
5.58346 13.98778 11.82914 0.005760 -0.005760 -0.000075
3.67291 15.78657 12.28240 -0.002908 0.006999 0.003610
3.20246 12.51405 16.38754 0.003644 0.003329 0.004161
0.77220 12.77537 15.39065 0.001484 0.003425 0.003049
5.75471 0.13878 0.72096 -0.011686 0.005342 -0.011115
6.75903 2.31896 16.36296 -0.006008 -0.005877 0.004985
11.30315 4.35212 4.42639 -0.020615 0.027054 -0.014441
11.97065 5.37606 2.05508 -0.001688 0.003592 0.009372
9.41575 15.97106 6.78474 -0.010651 0.003726 0.009976
4.86661 0.56447 8.97941 0.012022 -0.009057 0.013520
6.68974 15.77167 10.27330 0.000601 -0.018112 0.005982
9.66635 5.07944 11.07654 -0.008745 0.009791 0.019287
11.40072 4.42050 9.18754 0.007479 -0.009701 0.015628
8.77361 4.12363 8.76733 -0.006594 0.011009 0.001475
4.24590 1.72820 15.88788 0.012739 -0.003623 0.004351
8.46187 4.31852 16.06350 0.001945 0.008391 -0.001773
7.29421 6.50613 15.06606 -0.000950 0.008439 0.005763
10.50351 8.92960 2.63689 -0.021501 0.005782 -0.002519
9.30671 11.22236 1.84041 -0.024750 -0.002371 -0.004008
5.86230 7.54113 8.41665 -0.008001 -0.009910 0.000017
7.15366 2.99413 6.94243 -0.012973 -0.002588 -0.003962
8.36576 8.48239 8.91341 -0.010259 0.010064 -0.003424
10.27702 10.78619 14.92283 0.001045 -0.005241 -0.002810
9.35105 11.52823 12.45175 0.005873 -0.011096 0.010104
9.04536 5.10987 13.62434 0.004737 -0.001575 0.008949
4.63970 4.66757 15.62001 0.007992 0.005298 0.003141
8.93742 15.34611 16.31607 -0.006159 -0.008184 0.006152
12.94476 13.05599 4.16923 -0.009359 -0.007567 0.000921
7.33432 15.53432 1.84420 -0.003236 0.007656 -0.007430
9.83974 14.02899 8.51580 0.010091 -0.024315 0.013989
6.97796 13.12669 6.96420 -0.008404 0.005848 -0.008713
5.69690 11.24063 8.50397 -0.008849 -0.014357 -0.005568
12.76700 11.82878 14.80711 -0.005777 -0.009484 0.004471
6.94220 13.14267 9.70601 0.002032 -0.009785 -0.007911
9.03590 16.65816 12.48301 0.005878 -0.008876 0.011189
10.63492 14.85734 11.25606 -0.002719 -0.001503 0.005885
8.19761 14.18472 11.79902 0.006844 -0.003676 0.002006
10.61641 13.27454 15.66722 -0.003069 -0.004232 0.002686
12.22061 14.89709 2.35805 -0.010776 0.005357 -0.005973
13.64543 3.37704 1.31714 0.015954 0.018212 -0.020515
14.39979 5.18906 3.13009 0.006466 0.016938 0.000868
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13.57595 14.08275 16.39641 -0.001301 0.002222 0.002316
13.20693 0.18076 12.53771 0.004956 0.001142 -0.001820
-----------------------------------------------------------------------------------
total drift: 0.086713 -0.011372 -0.051844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1306502046 eV
energy without entropy= -2429.1643965070 energy(sigma->0) = -2429.14189897
d Force = 0.1207527E-02[ 0.969E-03, 0.145E-02] d Energy = 0.1306661E-02-0.991E-04
d Force = 0.4668184E+00[ 0.466E+00, 0.467E+00] d Ewald = 0.4668176E+00 0.781E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001307 1 .order -0.001208 -0.001446 -0.000969
(g-gl).g = 0.702E-02 g.g = 0.631E-02 gl.gl = 0.629E-02
g(Force) = 0.631E-02 g(Stress)= 0.000E+00 ortho =-0.176E-03
gamma = 1.11624
trial = 0.23650
opt step = 0.39300 (harmonic = 0.71769) maximal distance =0.00170844
next E = -2429.131000 (d E = -0.00166)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4204778E-03 (-0.6261325E-02)
number of electron 1276.0000591 magnetization
augmentation part 63.0241954 magnetization
free energy = -0.242913106814E+04 energy without entropy= -0.242916560015E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2207524E-04 (-0.1904671E-03)
number of electron 1276.0000591 magnetization
augmentation part 63.0252198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
0.8827
free energy = -0.242913109022E+04 energy without entropy= -0.242916739405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5330247E-04 (-0.6019991E-04)
number of electron 1276.0000591 magnetization
augmentation part 63.0240415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
1.0673 0.4981
free energy = -0.242913103691E+04 energy without entropy= -0.242916807452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.5527948E-04 (-0.1621104E-04)
number of electron 1276.0000591 magnetization
augmentation part 63.0245612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
1.2936 1.0528 0.4884
free energy = -0.242913098163E+04 energy without entropy= -0.242916912133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.7841713E-04 (-0.3815632E-05)
number of electron 1276.0000591 magnetization
augmentation part 63.0244884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
1.7862 0.8052 0.8052 0.4393
free energy = -0.242913090322E+04 energy without entropy= -0.242917056718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.1741078E-05 (-0.5418176E-05)
number of electron 1276.0000591 magnetization
augmentation part 63.0244884 magnetization
free energy = -0.242913090148E+04 energy without entropy= -0.242917069585E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4287 2 -89.1967 3 -87.7314 4 -88.6410 5 -88.9645
6 -89.3012 7 -89.2983 8 -88.9023 9 -88.1775 10 -88.9252
11 -88.7769 12 -87.5320 13 -88.5698 14 -88.5600 15 -87.9664
16 -88.4455 17 -89.3402 18 -88.3320 19 -89.4762 20 -89.0758
21 -87.2505 22 -88.6894 23 -87.7349 24 -88.5005 25 -88.9828
26 -88.1358 27 -88.5730 28 -88.0411 29 -88.6966 30 -88.0883
31 -88.1044 32 -88.6168 33 -88.5744 34 -87.8180 35 -87.7693
36 -88.1127 37 -88.4867 38 -88.2644 39 -88.2376 40 -88.4181
41 -88.0369 42 -88.0750 43 -88.7048 44 -89.1610 45 -89.3355
46 -88.6489 47 -87.8656 48 -88.4012 49 -87.8867 50 -88.7459
51 -88.4505 52 -89.1859 53 -89.0184 54 -87.5341 55 -89.0218
56 -88.3404 57 -88.9501 58 -88.4421 59 -88.7633 60 -88.1612
61 -89.2500 62 -89.0397 63 -88.8357 64 -89.1480 65 -89.4126
66 -88.5226 67 -88.6950 68 -88.7750 69 -88.0860 70 -75.1630
71 -75.5618 72 -75.2930 73 -75.0666 74 -75.1287 75 -74.8289
76 -75.1581 77 -75.4535 78 -74.9789 79 -75.3828 80 -75.0157
81 -74.6884 82 -74.7543 83 -75.1856 84 -75.4432 85 -74.9389
86 -75.0436 87 -74.8268 88 -75.2293 89 -75.3094 90 -75.3385
91 -75.0122 92 -75.7133 93 -75.3089 94 -74.9672 95 -75.1036
96 -75.3603 97 -74.3224 98 -75.0359 99 -75.0873 100 -75.4100
101 -75.2301 102 -74.6231 103 -74.6681 104 -75.1883 105 -75.2251
106 -75.2991 107 -74.9119 108 -75.1299 109 -74.8946 110 -75.4446
111 -75.0945 112 -74.7645 113 -74.8786 114 -74.6083 115 -75.1844
116 -74.4811 117 -75.3945 118 -75.0295 119 -74.7564 120 -74.8094
121 -74.7564 122 -75.1994 123 -74.9350 124 -75.5342 125 -74.2580
126 -75.1065 127 -75.0196 128 -74.8496 129 -75.2758 130 -74.9163
131 -74.7601 132 -75.2785 133 -75.1155 134 -75.1533 135 -74.6885
136 -74.7127 137 -74.8634 138 -74.9074 139 -75.1878 140 -75.0743
141 -75.0878 142 -75.3951 143 -75.2115 144 -74.3678 145 -74.9221
146 -75.2128 147 -75.2026 148 -75.2126 149 -75.2083 150 -74.4281
151 -75.0457 152 -75.1310 153 -74.9908 154 -75.1480 155 -75.0051
156 -75.1821 157 -74.6552 158 -75.2391 159 -75.1977 160 -75.1898
161 -75.0917 162 -75.4324 163 -75.3290 164 -75.0207 165 -75.2147
166 -74.9095 167 -74.8496 168 -74.9275 169 -74.7513 170 -74.5824
171 -75.4264 172 -52.2933 173 -52.7767 174 -52.6474 175 -52.6403
176 -52.3513 177 -52.1989 178 -52.3681 179 -52.2652 180 -52.1376
181 -52.6969 182 -52.6831 183 -52.6338 184 -52.6627 185 -52.4900
186 -52.2962 187 -52.2808 188 -52.4134 189 -52.0652 190 -52.3041
191 -52.2443 192 -51.9978 193 -52.5108 194 -52.5485 195 -52.4042
196 -52.3755 197 -52.3805 198 -54.0088 199 -52.4259 200 -52.2503
201 -55.8172 202 -52.3442 203 -52.3073 204 -52.1794 205 -52.3392
206 -53.8623 207 -52.2626 208 -52.6033 209 -52.4228 210 -52.0041
211 -52.2010 212 -51.9405 213 -52.4408 214 -51.9530 215 -52.2068
216 -52.6215 217 -35.5266 218 -34.8289 219 -34.6942 220 -35.2975
221 -34.9968 222 -34.7229 223 -35.2153 224 -35.1433 225 -35.2248
226 -35.0085 227 -35.2968 228 -35.1067 229 -39.5610 230 -38.0375
231 -39.2907 232 -38.5882 233 -38.1923 234 -38.8355 235 -38.9120
236 -37.8473 237 -38.3355 238 -39.4032 239 -38.2584 240 -39.3144
241 -34.7998 242 -35.8277 243 -34.8048 244 -35.2343 245 -34.9286
246 -35.4213 247 -35.2955 248 -39.7496 249 -34.8951 250 -35.1396
251 -34.9081 252 -34.8035 253 -34.8690 254 -34.8983 255 -34.9536
256 -35.1566 257 -38.8454 258 -35.0952 259 -35.0865 260 -35.0285
261 -34.6612 262 -36.1350 263 -36.5432 264 -36.4281 265 -36.2699
266 -36.1094 267 -36.6536 268 -36.4878 269 -36.4567 270 -36.3599
271 -36.0808 272 -35.9911 273 -36.0618 274 -36.1518 275 -36.3228
276 -36.3196 277 -36.1360 278 -37.0597 279 -36.1886 280 -36.1042
281 -36.1729 282 -35.8676 283 -35.7568 284 -35.7399 285 -36.2418
286 -36.4984 287 -36.0760 288 -36.5911 289 -36.4134 290 -36.2077
291 -36.0470 292 -36.7575 293 -36.5694 294 -36.3954 295 -36.3273
296 -36.0984 297 -35.9243 298 -36.0644 299 -36.0698 300 -36.3812
301 -36.1910 302 -36.1881 303 -36.9207 304 -36.1634 305 -36.0045
306 -36.0957 307 -35.8547 308 -35.8237 309 -35.7259 310 -35.9716
311 -36.3467 312 -36.2291 313 -36.5419 314 -36.3904 315 -36.2708
316 -36.0045 317 -36.4972 318 -36.5842 319 -36.4841 320 -36.3715
321 -36.2336 322 -35.8759 323 -36.2206 324 -36.0830 325 -36.3925
326 -36.2144 327 -35.9994 328 -36.2146 329 -36.1894 330 -36.1507
331 -36.0188 332 -35.9281 333 -35.8973 334 -36.0307 335 -36.4379
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341 -36.5312 342 -35.9172 343 -36.2415 344 -36.5169 345 -36.3662
346 -36.4122 347 -35.9325 348 -36.5753 349 -36.3376 350 -36.3877
351 -36.3272 352 -35.9513 353 -39.4600 354 -36.0059 355 -36.7948
356 -36.5363 357 -36.3475 358 -36.2368 359 -36.7299 360 -36.2525
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366 -35.8082 367 -36.6132 368 -36.2857 369 -36.0572 370 -36.2718
371 -36.1635 372 -36.0173 373 -36.1831 374 -36.5878 375 -36.5530
376 -36.3760 377 -36.3788 378 -35.0501 379 -36.2171 380 -38.0039
381 -34.6177 382 -36.1757 383 -35.3897 384 -36.3457 385 -34.9105
386 -36.3862 387 -35.0241 388 -35.8452 389 -36.2441 390 -38.6094
391 -39.2670 392 -36.3358 393 -38.7482 394 -39.2513 395 -36.3283
396 -36.3271 397 -34.9243 398 -36.2664 399 -35.3019 400 -36.0811
401 -34.5054 402 -36.1201 403 -34.7069 404 -36.1559 405 -34.5401
406 -36.2721 407 -36.1493 408 -35.2498 409 -35.5514 410 -38.7991
411 -35.1728 412 -38.6355 413 -35.5533 414 -39.2693 415 -34.8342
416 -38.7325 417 -35.1640 418 -38.5977 419 -34.6098 420 -39.0525
421 -35.0110 422 -39.3057 423 -34.7549 424 -38.3062
E-fermi : -0.5552 XC(G=0): -7.8357 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -20.4248 2.00000
5 -20.4034 2.00000
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27 -19.6626 2.00000
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128 -11.4913 2.00000
129 -11.4639 2.00000
130 -11.4401 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10527.20957 10757.31747 11580.01750 -382.48142 -142.47352 -555.92081
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7312656 -27.7716033 -37.3899573 1.8872222 -3.2258580 -5.9056993
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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volume of cell : 4663.95
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0.179E+02 0.300E+02 -.485E+02 -.183E+02 -.336E+02 0.529E+02 0.337E+00 0.361E+01 -.443E+01 -.351E-03 -.472E-03 -.206E-02
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0.688E+01 -.109E+00 0.422E+02 -.910E+01 0.936E+00 -.470E+02 0.221E+01 -.825E+00 0.482E+01 -.133E-02 -.160E-02 0.623E-03
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-----------------------------------------------------------------------------------------------
0.127E+03 0.838E+02 0.167E+02 -.213E-13 0.150E-11 0.150E-11 -.127E+03 -.838E+02 -.167E+02 0.934E-02 0.200E-01 -.878E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16367 0.82852 15.93715 0.009427 0.007364 -0.014834
3.83386 1.28139 7.95605 -0.018288 -0.012214 0.010432
1.11006 4.07339 1.93630 0.016131 0.018793 -0.015473
4.31990 5.42557 5.02827 -0.002106 0.003927 -0.004757
0.85219 1.43905 8.63830 -0.009077 -0.013045 0.004949
2.92081 1.27597 15.01508 -0.011626 0.015735 -0.003650
0.12334 3.15169 11.11202 -0.000153 -0.000532 -0.004421
2.89422 3.40018 12.69627 -0.006738 -0.005884 0.000222
0.96566 6.20978 16.45982 0.005469 0.006775 0.002377
4.50316 7.31239 7.53049 -0.014252 0.009113 -0.012614
1.39491 10.84215 2.37523 0.009222 -0.008856 -0.012068
4.36816 9.95471 2.62599 -0.007955 -0.007959 0.001238
1.68903 6.49665 8.04337 0.007152 0.012883 -0.017376
3.53311 5.55498 14.79757 -0.013239 0.006061 -0.002292
0.33204 12.00401 10.64728 -0.001252 0.010060 -0.000561
4.24101 10.74986 12.90102 -0.001074 -0.006256 0.008087
1.65784 12.86472 16.76006 -0.002954 0.006659 -0.012339
3.93172 14.28975 4.60554 -0.000057 -0.002053 0.000212
1.18113 15.71429 1.43499 -0.006217 -0.003291 -0.007425
3.44043 0.21336 3.03967 0.017470 0.009971 0.002818
2.22164 12.63491 8.16582 0.003234 -0.007871 0.000657
4.26206 12.85104 15.16617 -0.006504 -0.012438 0.002859
0.67218 16.10406 10.86543 0.002990 0.004569 0.001045
2.85921 15.24812 13.58545 0.002281 -0.011097 -0.004987
5.75429 1.06662 16.09832 -0.000610 -0.004448 -0.003754
10.74217 0.17412 6.25067 -0.014558 0.005099 0.006120
8.00359 3.11749 0.31086 0.001351 -0.003040 0.018515
10.72513 4.76864 2.95038 -0.003176 -0.013796 -0.004825
6.47300 0.25600 9.14958 0.004697 -0.008118 -0.010549
9.42124 1.29943 13.41433 -0.020978 0.000430 -0.019993
8.15157 2.71530 8.21284 -0.005084 -0.009783 -0.008690
9.91452 5.03865 9.46494 -0.010824 0.017197 -0.015553
7.83016 5.00594 14.71338 -0.005572 0.000249 -0.012858
11.83781 4.83270 5.90507 -0.018220 0.014288 -0.012579
7.50064 7.59237 16.30914 -0.001470 0.002799 0.002473
9.08078 9.75940 2.56840 -0.005640 -0.001255 0.017266
7.26403 8.12220 7.72900 0.009959 -0.009314 -0.004632
9.13769 6.05632 12.28152 -0.005966 0.021724 -0.002453
8.95489 10.91931 13.93143 -0.015017 -0.004036 0.001139
10.31114 14.49509 16.72416 0.004318 0.002699 -0.014513
10.73337 12.69984 8.24346 -0.013324 -0.007451 -0.012272
7.36634 14.80617 3.37804 0.006927 0.003130 0.003976
7.00064 12.24513 8.35134 0.004270 -0.007914 0.007984
11.34983 11.81470 15.58913 0.020141 0.012156 0.006465
6.87367 14.27124 10.85098 0.003577 0.011759 0.009295
9.46157 15.08619 12.35099 -0.011749 0.008494 -0.007375
15.44849 0.83216 6.14241 -0.016612 0.018038 -0.003802
13.53491 4.96153 1.75050 -0.005247 0.019367 -0.016074
15.71820 5.29688 4.10926 -0.003670 -0.033491 0.038099
11.66878 0.95047 9.14928 0.001112 -0.008200 0.022503
13.94558 1.11548 15.03053 0.004791 -0.012336 0.015680
12.82536 3.77697 9.60116 -0.004727 -0.001548 -0.013690
14.51349 4.95300 11.90800 0.018944 -0.005519 -0.014747
13.15256 6.51003 15.66294 0.015728 -0.015089 0.018341
0.08087 7.83429 5.73384 -0.010833 0.023154 0.003950
12.06574 9.05337 3.10470 -0.010023 -0.006372 0.023326
16.41198 10.72136 4.89491 0.019693 -0.019837 0.019208
14.68771 8.74222 7.79974 0.008265 -0.023693 -0.019369
14.93461 7.62638 13.18057 -0.005283 -0.014497 0.003358
12.15602 8.12209 9.37793 -0.009121 -0.035220 -0.004108
15.04784 10.72274 12.58060 0.002540 0.012849 0.004213
13.10643 11.23621 1.31275 0.001322 -0.016149 0.031159
16.26577 13.33868 6.48976 -0.007584 0.012545 0.006181
13.40811 13.86108 2.82249 -0.003623 -0.015933 -0.000785
16.00265 15.24164 3.95885 -0.002145 -0.005475 0.010846
13.70760 12.35990 7.63215 0.010144 -0.002767 -0.013452
15.88046 12.47833 15.01478 -0.003165 0.018776 0.001554
12.18341 15.32146 11.05272 -0.004382 0.003571 0.003933
13.83142 14.59716 15.03252 0.006606 -0.000301 -0.000430
0.14547 16.63081 0.57948 0.005237 -0.008944 0.009033
4.55726 2.69233 7.46705 0.005151 0.012128 0.001830
4.78507 6.10554 6.45365 0.000569 0.000629 0.002449
3.06341 6.27370 4.38235 0.000667 0.005135 0.005493
2.47838 1.68523 8.76561 0.001698 0.006312 -0.008034
0.52030 16.66850 9.30102 -0.002391 0.010321 -0.001069
2.91224 2.00790 13.56298 -0.000643 0.000895 -0.004224
0.11321 2.60964 9.56327 0.007434 -0.004194 -0.001268
2.65425 4.62811 13.75234 0.002501 0.008538 -0.000456
1.62211 3.41570 11.65727 -0.013309 -0.000389 -0.010784
1.58785 1.69083 15.85902 -0.003563 -0.006761 0.000783
0.94282 5.55713 1.20493 0.002289 0.000438 0.009895
2.96172 10.84983 2.75050 0.013048 -0.003310 0.004141
3.23290 6.92939 8.47502 0.015923 -0.000336 -0.004194
1.36538 7.16699 6.53116 0.013208 -0.007288 0.011369
4.59043 11.47242 14.33539 -0.000382 0.005484 0.011858
5.45202 9.71321 12.46840 -0.005905 0.005926 0.002069
2.49167 6.25869 15.84218 0.005328 0.001614 -0.009706
1.08899 11.79186 1.08171 -0.006693 0.007186 0.013922
4.21260 15.55935 3.57891 -0.002798 -0.004956 0.001498
1.55232 14.35689 0.63892 -0.007444 -0.000973 0.002601
3.56796 0.25217 6.71763 -0.006133 -0.009406 -0.006269
2.46420 0.81589 4.25729 -0.001011 0.012567 0.002698
2.55481 16.56744 1.70916 -0.021956 -0.007184 -0.006583
3.51174 13.85285 14.11556 -0.007092 0.019799 -0.004215
2.95737 16.34374 14.81338 0.007539 -0.004508 0.002265
5.58344 13.98780 11.82913 0.008195 -0.003166 -0.001755
3.67280 15.78663 12.28237 -0.000102 0.004960 0.001551
3.20246 12.51429 16.38769 -0.000146 0.003729 0.004972
0.77203 12.77563 15.39062 0.002229 0.002625 0.004607
5.75460 0.13892 0.72093 -0.010489 0.005132 -0.011311
6.75902 2.31889 16.36310 -0.003471 -0.003024 0.005393
11.30264 4.35227 4.42654 -0.006553 0.025700 0.003645
11.97094 5.37592 2.05527 -0.003370 -0.005382 0.013842
9.41568 15.97109 6.78513 0.001371 0.001167 0.006065
4.86652 0.56432 8.97919 0.010540 -0.008069 0.013078
6.68985 15.77141 10.27324 -0.001340 -0.010104 0.000049
9.66614 5.07961 11.07655 -0.005060 0.003790 0.006657
11.40044 4.42038 9.18785 0.006976 -0.009594 0.010085
8.77343 4.12388 8.76733 -0.004567 0.014654 0.000770
4.24598 1.72813 15.88798 0.010770 -0.002339 0.003048
8.46196 4.31859 16.06337 0.001853 0.003263 0.004042
7.29415 6.50619 15.06612 -0.000783 0.003199 0.002570
10.50322 8.92965 2.63674 -0.009727 0.002210 -0.000380
9.30632 11.22216 1.84011 -0.018553 0.002615 -0.007568
5.86240 7.54128 8.41674 -0.010435 -0.011990 -0.001583
7.15355 2.99420 6.94240 -0.006764 -0.002516 -0.002366
8.36571 8.48254 8.91328 -0.006980 0.007664 -0.006502
10.27704 10.78622 14.92297 0.001880 -0.005722 -0.002486
9.35127 11.52810 12.45201 0.004555 -0.004558 0.004780
9.04551 5.10993 13.62433 0.003771 -0.002509 0.009376
4.63967 4.66757 15.61976 0.010238 -0.001528 0.006063
8.93736 15.34603 16.31588 -0.000936 -0.008514 0.003252
12.94433 13.05584 4.16931 -0.008402 -0.002108 0.001309
7.33432 15.53435 1.84422 -0.003333 0.010507 -0.011655
9.84002 14.02871 8.51587 0.004987 -0.011920 0.010247
6.97784 13.12670 6.96442 0.000412 0.002887 -0.009096
5.69690 11.24052 8.50387 -0.009014 -0.006641 0.002335
12.76710 11.82863 14.80734 -0.003818 -0.009404 -0.001108
6.94229 13.14253 9.70582 0.001348 -0.007134 -0.002626
9.03585 16.65811 12.48300 0.005610 -0.008427 0.010697
10.63484 14.85731 11.25609 0.001337 -0.000378 0.004369
8.19764 14.18472 11.79895 0.006586 -0.004530 0.001994
10.61642 13.27441 15.66725 -0.004877 0.002042 0.005366
12.22046 14.89708 2.35822 -0.011332 0.004747 -0.003663
13.64582 3.37726 1.31732 0.003329 -0.021949 -0.008151
14.39981 5.18913 3.13028 0.012149 0.008615 0.009010
11.49925 0.91511 7.52921 0.004407 -0.007953 0.000313
12.30773 16.22510 9.69252 -0.005358 0.008984 -0.008011
13.95597 1.46603 13.38707 -0.011317 -0.001408 -0.012747
12.70461 2.14605 9.59745 -0.000990 0.000738 -0.002828
14.37811 6.58404 12.00019 -0.010626 0.013732 0.013036
15.92274 4.53384 11.13698 -0.023426 0.004015 0.002928
13.26575 4.29236 11.09244 -0.002640 0.017622 0.014916
12.52444 1.56888 15.66591 0.001863 0.006558 -0.007133
10.00828 0.80644 14.89151 0.012279 0.002774 0.009533
0.51600 9.39222 5.43985 -0.007784 -0.007126 -0.011921
16.36579 11.72601 6.17006 -0.008851 0.010821 -0.004817
0.52963 11.41059 3.65005 -0.007260 0.014194 -0.007097
15.46295 7.75584 6.73074 -0.000215 0.004810 -0.005493
10.85592 6.04914 6.41038 -0.001365 -0.011184 -0.004855
13.93807 4.25804 8.49277 -0.007668 -0.004859 0.017447
14.54965 9.18290 12.78552 -0.003521 0.000277 0.000501
13.62117 7.85991 8.66614 0.001398 0.010607 0.009348
15.84501 11.26165 13.91281 -0.001225 -0.011585 -0.004788
16.06085 10.80179 11.30635 -0.004675 -0.011753 -0.000349
13.68359 11.61909 12.35256 0.006596 -0.004294 0.004148
14.21332 7.23737 14.58119 0.011668 0.011698 -0.014943
12.59500 10.60158 2.75934 0.011831 0.027670 -0.026155
16.33250 14.09321 5.04553 -0.002345 0.007289 0.001089
13.70317 12.72488 1.66842 0.000936 -0.003756 0.008062
15.83823 16.67027 4.72379 0.003364 -0.007814 0.011860
0.57216 15.38722 2.91542 -0.015383 0.003012 0.000855
14.70966 14.80371 3.08017 0.006551 -0.003761 -0.002189
14.78819 13.51627 7.19773 -0.006511 0.001298 -0.004091
12.38986 13.04832 8.35893 0.000681 0.002791 0.001602
11.07953 8.25970 8.10609 0.007999 0.000173 -0.005692
15.17757 13.83367 14.41956 -0.003918 -0.002487 -0.003347
13.09242 13.95272 10.84827 0.005424 -0.015735 -0.008890
14.19141 16.18464 15.20021 0.002284 0.002140 -0.009702
12.55445 16.13080 12.39843 0.004657 0.000004 -0.001071
11.73697 11.36858 0.37404 -0.007012 0.000167 -0.012937
2.92336 3.62202 1.92460 0.022463 0.006190 -0.001172
5.72088 5.27194 3.83903 0.010904 -0.000643 -0.000142
0.40095 1.47159 6.83865 0.006478 0.001229 0.002033
4.44559 3.53717 11.70331 0.006174 0.002031 -0.006263
15.38295 1.96186 15.84140 -0.000799 0.008152 0.002498
4.00727 8.37471 1.69134 0.003160 -0.001885 0.005419
0.33389 7.95067 16.59308 0.004859 0.014917 -0.006543
4.87468 9.54858 4.37062 -0.005212 -0.004564 -0.011458
5.58267 11.08269 1.78499 0.002435 -0.000611 0.007495
1.61677 4.67764 7.74978 -0.006380 -0.015221 0.001630
4.38485 6.86007 13.79685 0.009479 0.011005 -0.011314
0.62281 7.07684 9.43582 -0.003789 0.006519 0.000828
2.57276 9.95590 13.01059 -0.005741 -0.000462 0.005508
0.09778 7.47485 13.21475 0.007648 -0.005222 0.006992
3.02330 11.73604 6.71478 0.003742 0.005342 0.002733
0.95075 13.90222 7.57712 0.005115 0.012327 -0.000787
1.38284 11.34394 9.27089 -0.000154 -0.010967 -0.001406
3.52994 13.58262 9.10981 0.005168 -0.004168 0.000280
10.15540 1.35915 4.94775 0.000651 -0.005222 0.012052
9.33482 5.97681 3.08760 -0.018924 0.004773 0.009499
10.70672 2.36604 12.64889 0.006946 0.003021 -0.000296
7.34559 1.81114 9.63319 -0.003786 0.000605 0.009534
6.22869 0.09244 14.60808 -0.002129 -0.004630 0.002731
8.39525 10.02345 4.26844 -0.000078 -0.003607 -0.005684
10.44402 11.92657 6.57623 0.001089 -0.001439 0.007202
7.94643 6.92291 6.51446 0.003912 -0.001502 0.001093
7.98792 9.20348 10.11253 -0.004961 -0.004286 -0.003152
10.29210 7.46485 12.60931 0.024934 0.009364 -0.004843
12.11592 9.63830 10.43114 0.000597 0.021798 0.009120
6.78972 0.15527 1.67745 0.007680 -0.004912 0.012828
6.51229 9.11182 15.89037 -0.003217 0.002016 0.010562
9.01034 14.04999 3.73788 0.001475 -0.001865 -0.008399
11.88623 15.57629 5.57309 0.008787 -0.013327 -0.012505
5.82433 13.54128 15.85547 0.010304 0.001185 0.009723
13.05984 2.26344 1.98873 0.015770 -0.001761 0.002212
14.28944 2.18032 5.60136 0.003888 -0.011729 0.003923
16.36760 7.05262 4.10978 0.006663 0.024159 0.006846
0.41529 4.11508 3.67132 -0.003741 -0.002424 -0.001786
14.67779 16.50274 7.48571 0.000566 0.001924 0.009709
14.21169 5.96771 0.35692 0.011421 0.009135 -0.009374
11.88280 7.78230 16.14164 -0.006465 0.000911 0.012476
12.31240 8.72533 4.89676 -0.005571 0.000312 -0.012960
12.30667 5.03299 14.90158 -0.007439 -0.018836 0.011570
15.65888 15.84248 11.55295 -0.009343 -0.000236 -0.003060
14.38058 10.10496 0.59470 0.003167 -0.006510 0.009231
3.82297 4.04441 5.37645 0.005596 0.002409 0.005551
1.42564 0.44821 11.64226 0.005086 0.003227 0.004497
10.26214 3.50264 2.31041 0.013417 0.018959 0.005420
6.95873 16.38456 7.84324 -0.007088 0.005406 0.001027
6.74040 4.20507 14.13153 0.013769 0.006792 0.001292
8.95308 7.89782 16.42453 0.007829 -0.000729 0.000574
6.88328 9.39582 7.03842 0.000976 0.014946 -0.005144
6.30984 13.75671 3.42770 -0.007571 0.000913 -0.004921
8.25528 11.48050 8.30291 -0.004314 0.001193 -0.005994
9.82378 14.52329 13.65887 0.003734 0.006262 0.012675
14.56257 4.36965 13.26207 -0.001935 -0.000825 0.011444
15.67694 9.36628 8.70845 0.004034 0.007169 0.002359
4.09349 3.25684 6.81439 -0.003796 0.009881 -0.006059
4.42623 15.19758 12.01455 -0.003230 0.000547 -0.003493
8.57233 16.42817 6.95883 0.002190 -0.004189 0.003916
10.12137 11.30090 1.29642 0.003947 -0.006046 -0.002200
6.17955 2.93407 7.12226 0.005669 0.003121 -0.009182
4.46290 3.73620 15.85955 -0.002762 -0.002653 -0.005157
12.78429 12.10394 3.98426 -0.003369 0.008500 -0.000066
9.66429 14.70691 7.80830 -0.002183 0.011936 -0.002541
12.87935 11.77259 13.81801 0.003366 0.001734 0.007406
14.81041 1.73696 13.00292 0.000402 0.005572 0.002577
11.12016 6.77175 7.02895 -0.014207 -0.014329 0.011873
14.86035 4.02523 8.70076 -0.006627 0.014498 -0.004381
0.19099 16.56531 14.79069 0.000694 -0.000332 -0.000526
16.14365 2.14703 11.98500 -0.006357 -0.003431 0.006651
0.16283 5.32583 15.56514 0.007889 -0.001906 -0.011554
0.92170 9.47908 2.07196 -0.001704 0.004237 0.006067
16.08337 13.05666 10.14173 -0.002481 -0.001692 0.002405
4.27537 11.77878 11.81340 -0.000967 0.005932 -0.005335
2.56628 14.41597 5.17077 -0.002525 0.000819 0.008962
1.51976 0.56759 4.22594 -0.008158 -0.002931 -0.002949
1.43540 14.83733 10.78439 -0.000242 0.002083 -0.001578
9.15193 2.19842 0.51655 -0.009274 0.000635 0.003545
9.26714 1.91600 7.67205 -0.006320 0.010145 -0.000906
7.03740 6.94772 0.81240 0.002202 0.000715 0.002914
8.15709 8.91382 1.76031 -0.003783 -0.000529 0.000205
7.75865 6.52931 11.93949 0.007825 -0.008878 -0.001191
8.49445 9.52700 13.73918 0.003572 0.009596 -0.004660
11.42162 15.47574 16.60079 -0.006954 -0.003298 0.001380
8.25701 15.30095 0.27382 0.006571 0.002984 -0.002094
7.03237 15.89272 4.34843 0.000054 -0.003385 -0.004057
10.35665 1.18391 9.78752 0.005140 -0.004375 0.005487
15.20585 12.10191 16.25401 0.009319 0.006042 0.007733
12.69364 14.42321 14.12014 -0.005504 -0.000836 0.006306
3.51386 4.51848 1.68617 -0.005088 -0.011058 -0.007401
5.40912 4.74140 2.92939 0.001613 -0.002113 0.000633
5.33519 3.55570 12.35034 -0.006170 0.002570 -0.002488
0.05402 8.15912 0.86869 -0.001169 0.002761 0.002879
6.58993 10.65680 1.70928 -0.003548 -0.002929 -0.001451
0.57062 4.35975 7.64892 0.000434 0.012019 -0.001702
5.20086 6.42076 13.20626 0.005969 0.003819 -0.001179
0.68509 8.16351 9.58160 0.002468 -0.000159 -0.000780
0.48355 7.72732 12.21751 0.001738 -0.000962 0.000599
2.39702 11.71656 5.81495 -0.004339 0.001843 -0.015964
4.03481 14.29208 8.43519 0.006374 0.003007 -0.000975
9.34958 2.02104 5.29356 -0.000692 -0.004018 -0.002061
8.49566 5.47841 3.59144 -0.004016 -0.002800 -0.005780
6.22543 0.72451 13.71030 -0.001629 -0.003074 -0.003824
10.72080 10.86198 6.60124 -0.005355 0.003921 -0.004525
11.08958 9.96627 10.64925 0.014683 0.004507 -0.001142
7.61431 0.81425 1.35484 0.002708 0.000206 0.007983
6.92954 10.00103 16.37958 0.001116 -0.008613 -0.001634
12.23441 14.88548 6.35117 0.002506 -0.002520 0.003524
6.35534 12.78754 16.45127 0.001569 -0.000970 0.001996
15.36874 15.78332 7.93133 -0.003688 0.000507 0.002373
11.22077 7.38659 0.16083 0.002393 0.000858 0.000536
11.40741 4.79473 15.49136 0.011368 0.002200 -0.001623
15.05116 0.05464 11.34785 0.006577 -0.010025 -0.000776
14.21160 9.09059 0.97930 -0.001103 0.011385 0.003199
3.14359 2.85305 1.17264 0.003288 0.008090 0.000166
6.12111 6.25083 3.53983 0.001311 -0.006194 0.003287
4.45038 4.44047 11.07586 -0.003143 -0.000405 0.000424
16.12592 8.10926 15.97072 0.004162 -0.001709 -0.000478
5.22720 11.30662 0.77352 -0.002600 0.005413 -0.004044
2.13129 4.42102 6.81309 0.003369 0.001716 -0.005343
4.80179 7.64299 14.44178 0.003789 -0.003437 -0.000479
16.24919 6.78707 9.33786 -0.003784 0.001559 -0.002625
0.42740 6.45453 13.45661 -0.003594 -0.000274 -0.004245
3.23873 10.69184 6.98193 -0.002439 -0.002924 0.000027
4.27822 12.88587 9.50329 0.001565 -0.002783 0.003421
10.96327 1.99344 4.56327 -0.006834 0.005373 0.003897
8.99103 6.32276 2.10333 0.001407 -0.013206 -0.007194
5.52790 15.94800 14.44248 0.000014 -0.006039 -0.004649
11.02321 12.42441 5.78584 0.001611 -0.001270 -0.000205
12.62592 10.48329 9.94777 0.002654 -0.006170 0.000325
6.38745 0.51504 2.63862 -0.000446 0.002357 -0.000632
6.54199 9.29145 14.80841 -0.000854 -0.000648 0.003425
11.38627 14.98512 4.80042 -0.003005 0.003436 0.008473
5.62591 14.40516 16.50479 0.001942 -0.002978 -0.000859
13.75817 15.98389 7.21619 -0.001024 0.005570 -0.004011
11.26163 8.06033 15.28094 -0.004615 0.000518 -0.007396
12.93001 4.13038 14.89347 -0.002799 0.009261 0.001938
15.16704 14.98858 11.07082 0.000250 0.001088 0.005598
14.34746 10.06670 16.26370 0.000042 -0.002472 0.004137
3.23973 3.24588 2.90653 0.011537 0.005137 -0.014140
6.52351 4.69061 4.31796 -0.001247 0.003591 -0.003749
4.51506 2.65886 11.04481 -0.001378 0.004463 0.001373
1.10233 8.67966 16.29910 -0.003061 -0.002742 -0.001224
5.65326 12.03285 2.33326 0.004124 0.001547 0.001199
2.07968 4.11348 8.56710 0.000260 -0.002541 -0.006490
3.64353 7.29717 13.11222 0.004605 -0.000148 0.003363
1.00968 6.58821 10.34286 -0.001735 -0.001087 0.009212
0.54653 8.16984 13.93307 0.008836 -0.006825 -0.003110
3.98596 12.20087 6.45628 0.005902 -0.001025 -0.008401
3.11306 14.16766 9.93948 -0.005459 0.000946 0.006679
9.76799 0.75663 4.11066 -0.003114 0.009468 -0.015176
9.62200 6.85153 3.68275 0.006020 -0.021990 -0.001869
7.22805 16.33496 14.72804 0.000924 0.001003 0.004604
9.37932 12.00124 6.32383 0.003732 -0.000427 0.000091
12.61414 9.45601 11.39058 0.002954 -0.012135 -0.010809
5.46253 9.02521 16.19818 0.011343 0.005030 -0.001657
12.76939 16.03757 5.11066 -0.004519 -0.003355 0.005498
6.49285 13.85257 15.04161 0.002173 -0.001160 0.004808
14.43506 0.54861 8.27871 -0.001709 0.003399 0.000787
12.33598 8.70488 16.51908 0.000812 0.002690 -0.000894
11.97121 5.23125 13.87450 0.001404 0.000619 0.000787
15.67710 15.65693 12.63473 -0.002856 -0.002087 0.003448
15.38576 10.42252 0.89932 -0.006740 0.000950 -0.000594
7.52812 3.69134 1.59815 0.004057 -0.007988 -0.000675
8.13729 2.03060 13.59145 0.007946 -0.006219 0.000728
12.85063 8.10107 2.28198 -0.001402 -0.004289 -0.006864
13.96798 9.75820 7.00646 -0.001991 0.003208 -0.008945
1.15354 0.76397 6.44874 0.005479 -0.005190 -0.012257
15.67265 2.85912 15.26906 -0.002077 -0.006406 0.002892
3.31986 7.73784 2.26800 -0.006294 -0.003801 -0.007313
5.69639 8.82016 4.40204 0.004106 -0.007080 -0.001896
2.29825 9.42719 12.08717 0.000255 -0.002807 0.002642
0.52306 14.38490 8.46649 0.001860 -0.001487 0.003186
0.74634 10.72539 8.61553 -0.000014 -0.000670 -0.000392
10.31049 2.83870 11.74218 -0.000943 -0.002273 0.004587
8.14112 1.56178 10.35458 0.001066 -0.001740 -0.001578
8.03973 9.07237 4.68716 0.002844 0.006352 0.000254
7.28049 6.91434 5.63951 -0.000184 0.003397 0.007734
10.20993 8.25359 11.85173 0.007774 -0.011187 0.003445
9.15115 13.10293 3.19888 -0.000083 0.002589 0.001881
12.49282 15.60128 1.74588 -0.003172 0.001138 0.011623
14.14009 2.91822 6.40178 0.002668 0.002830 -0.005445
15.57207 7.69654 3.69165 0.001520 -0.010205 -0.006914
1.23300 4.35389 4.37251 0.018551 -0.006681 0.003963
15.03424 5.36735 16.69573 -0.002620 -0.000680 0.009265
11.78142 7.80967 5.18818 -0.008070 -0.004134 0.010297
0.66620 2.44991 6.41098 -0.001491 -0.006503 -0.009938
15.07732 2.32715 0.07060 0.008165 0.001245 -0.000850
4.92890 7.79398 1.53198 -0.006323 -0.000329 -0.001698
4.01269 9.11154 4.88920 -0.008071 -0.014502 0.006228
2.55534 9.23560 13.84075 -0.000703 -0.001979 -0.000957
1.51804 14.69040 7.05605 -0.007260 -0.004281 0.003523
2.16922 10.68582 9.67881 -0.004824 -0.001889 -0.003099
10.97144 3.17566 13.34171 -0.001159 -0.002897 0.001345
6.63767 2.48032 10.14814 -0.003160 -0.000692 -0.002265
9.17308 10.41630 4.93467 0.003969 0.006219 -0.002933
7.97042 5.90359 6.92479 0.003534 0.013293 -0.006826
10.04397 7.91440 13.58028 0.006226 -0.002367 -0.015107
9.83810 14.72369 3.48183 -0.007347 -0.008432 0.000774
12.11722 1.98584 1.49496 0.005106 -0.006477 -0.003269
14.64569 2.70063 4.70449 0.003184 0.004206 -0.002293
0.54806 7.14060 3.42870 0.013068 -0.005513 -0.020685
0.09152 3.08534 3.89652 0.007708 -0.016523 0.007514
14.68128 6.86081 0.79953 -0.009019 -0.009840 -0.004921
13.38139 8.57131 5.09844 -0.012436 -0.004375 0.001164
10.09579 13.91879 1.29632 -0.004796 -0.000739 0.005489
13.75827 1.41334 1.92323 0.003947 -0.006044 0.008548
11.64289 1.23605 15.35510 -0.003067 -0.005304 0.001554
15.27341 4.96989 5.49559 0.009998 0.012211 -0.031011
13.30797 1.74348 5.36981 0.002002 0.009033 -0.002372
15.04305 10.36687 4.45728 -0.017676 -0.003550 0.000915
11.95943 9.54403 5.53635 -0.007026 -0.011025 -0.001554
1.17089 12.59210 11.73340 -0.011016 -0.009791 0.005061
1.80462 10.71520 13.21778 0.004947 -0.006917 -0.001206
9.78621 6.37527 8.90309 0.000976 0.011734 0.000643
11.61778 1.81163 12.40202 -0.001453 0.001779 0.004255
12.87298 2.47246 3.05302 -0.000363 0.007231 0.005927
9.51377 0.13630 15.42606 -0.000639 -0.003611 -0.001857
5.35071 8.77887 12.72252 0.005461 0.002016 0.001207
7.00541 9.68231 10.00461 -0.004786 0.004157 0.007058
8.95456 12.38397 12.18716 0.002988 -0.004409 -0.000574
5.65236 10.52981 7.83837 0.000543 -0.003287 -0.005807
8.74352 9.97215 10.31867 0.000232 0.000676 0.001452
7.93618 8.50058 10.95320 -0.002566 -0.009319 -0.002112
7.93062 11.77814 14.58269 0.002078 -0.003687 -0.000392
11.33639 7.12428 12.63739 -0.004499 0.007174 -0.002180
4.19285 8.57305 6.82664 0.002578 -0.002998 0.011862
3.55795 8.55980 0.70497 -0.005420 0.000540 -0.008662
11.70422 3.61710 6.73822 0.001594 0.007453 0.000566
8.95818 7.16813 6.17413 -0.013896 -0.000339 -0.000180
10.44717 11.79219 9.37866 0.003745 0.000222 0.000308
9.03998 13.85482 4.82042 -0.000770 -0.007133 -0.004495
13.23370 5.32294 5.81769 0.018648 -0.013726 0.001342
7.55819 10.73410 4.27038 -0.000152 0.002430 -0.007273
5.18762 10.44292 4.92706 -0.001130 0.000450 0.007615
4.06784 13.01013 3.87287 0.002240 0.009226 0.000060
4.43701 1.25535 2.78414 0.005998 0.004239 0.004066
3.17299 0.56001 5.86449 -0.004949 0.006607 -0.003949
14.33908 11.49445 8.66622 0.007769 0.002594 -0.008958
10.13545 8.39767 8.37604 0.007731 -0.002064 -0.005569
4.92562 14.35793 5.72026 -0.006207 -0.001504 -0.008373
6.16012 13.57887 6.68291 0.003614 0.002979 -0.001099
11.87743 6.89686 10.16566 0.006805 0.022092 -0.005823
13.62453 12.46265 11.83549 0.000638 -0.002048 0.002894
13.25179 11.60949 6.44411 0.000300 0.001089 0.001090
12.89501 13.56100 9.95503 0.005732 0.002404 0.007999
0.29440 3.09040 1.17020 0.005447 0.000054 -0.003994
2.42813 6.60122 5.05959 0.003002 0.005232 -0.001351
1.42961 15.02863 13.28649 -0.005378 -0.002155 0.000041
5.14352 13.11182 11.79219 -0.006015 0.002406 0.003477
13.57610 14.08281 16.39662 -0.000128 0.002910 0.000287
13.20721 0.18075 12.53754 -0.001859 -0.006201 -0.002605
-----------------------------------------------------------------------------------
total drift: 0.081557 -0.021426 -0.042737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1309014757 eV
energy without entropy= -2429.1706958475 energy(sigma->0) = -2429.14416627
d Force = 0.5070442E-03[ 0.373E-03, 0.641E-03] d Energy = 0.2512710E-03 0.256E-03
d Force = 0.3083266E+00[ 0.308E+00, 0.309E+00] d Ewald = 0.3083270E+00-0.430E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1082035E-03 (-0.2500784E-01)
number of electron 1276.0000585 magnetization
augmentation part 63.0239327 magnetization
free energy = -0.242913079501E+04 energy without entropy= -0.242917195197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2560274E-03 (-0.5716133E-03)
number of electron 1276.0000585 magnetization
augmentation part 63.0247818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
free energy = -0.242913105104E+04 energy without entropy= -0.242917535687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2992524E-03 (-0.4572444E-04)
number of electron 1276.0000585 magnetization
augmentation part 63.0239614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
0.8486 0.8486
free energy = -0.242913075179E+04 energy without entropy= -0.242917839784E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2210554E-03 (-0.3101675E-04)
number of electron 1276.0000585 magnetization
augmentation part 63.0240877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
0.8292 0.8292 0.4773
free energy = -0.242913053073E+04 energy without entropy= -0.242918118345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1041211E-03 (-0.7894319E-05)
number of electron 1276.0000585 magnetization
augmentation part 63.0243010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
0.9807 0.9807 0.3845 0.4223
free energy = -0.242913063485E+04 energy without entropy= -0.242918008688E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.2487575E-03 (-0.1521617E-04)
number of electron 1276.0000585 magnetization
augmentation part 63.0241427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
1.8541 1.3942 0.8668 0.8668 0.3565
free energy = -0.242913088361E+04 energy without entropy= -0.242917617365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.4038852E-03 (-0.6798216E-04)
number of electron 1276.0000585 magnetization
augmentation part 63.0245626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.6800 1.8701 0.9730 0.8627 0.8627 0.3507
free energy = -0.242913128750E+04 energy without entropy= -0.242916968386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3653145E-03 (-0.1034691E-03)
number of electron 1276.0000585 magnetization
augmentation part 63.0241496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.7223 1.8670 0.9660 0.8619 0.8619 0.3508 0.0757
free energy = -0.242913165281E+04 energy without entropy= -0.242916579561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.7947892E-04 (-0.5208632E-04)
number of electron 1276.0000585 magnetization
augmentation part 63.0242231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
2.8898 2.0379 0.9402 0.7519 0.7519 0.3594 0.3364 0.3364
free energy = -0.242913173229E+04 energy without entropy= -0.242916563377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.4004428E-04 (-0.2013446E-05)
number of electron 1276.0000585 magnetization
augmentation part 63.0240529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
3.4253 2.0436 1.0358 1.0358 0.9501 0.7994 0.7994 0.3470 0.2342
free energy = -0.242913177233E+04 energy without entropy= -0.242916516335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1876032E-03 (-0.9587288E-05)
number of electron 1276.0000585 magnetization
augmentation part 63.0238488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
3.5426 2.0377 1.0645 1.0645 0.9556 0.8082 0.8082 0.3526 0.2532 0.2532
free energy = -0.242913195994E+04 energy without entropy= -0.242916359642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.1448100E-04 (-0.8600231E-05)
number of electron 1276.0000585 magnetization
augmentation part 63.0237029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
3.6164 2.0390 1.0952 1.0952 0.9537 0.8180 0.8180 0.3660 0.2861 0.2861
0.0165
free energy = -0.242913197442E+04 energy without entropy= -0.242916358231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.4081782E-04 (-0.1557159E-06)
number of electron 1276.0000585 magnetization
augmentation part 63.0236938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
3.7787 2.0310 1.0910 1.0910 0.9512 0.7483 0.7483 0.5823 0.5823 0.3465
0.2398 0.0622
free energy = -0.242913201524E+04 energy without entropy= -0.242916334679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.2821529E-04 (-0.6929239E-07)
number of electron 1276.0000585 magnetization
augmentation part 63.0236870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
3.9252 2.0298 1.0798 1.0798 0.8658 0.8658 0.9513 0.7983 0.7983 0.5019
0.3440 0.2437 0.0666
free energy = -0.242913198702E+04 energy without entropy= -0.242916350239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.6399263E-05 (-0.3720336E-07)
number of electron 1276.0000585 magnetization
augmentation part 63.0236870 magnetization
free energy = -0.242913199342E+04 energy without entropy= -0.242916346796E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4295 2 -89.1943 3 -87.7161 4 -88.6367 5 -88.9635
6 -89.3013 7 -89.3012 8 -88.9034 9 -88.1754 10 -88.9236
11 -88.7783 12 -87.5374 13 -88.5670 14 -88.5593 15 -87.9708
16 -88.4476 17 -89.3451 18 -88.3313 19 -89.4731 20 -89.0711
21 -87.2519 22 -88.6934 23 -87.7371 24 -88.5026 25 -88.9828
26 -88.1326 27 -88.5728 28 -88.0183 29 -88.6987 30 -88.0928
31 -88.1030 32 -88.6165 33 -88.5781 34 -87.7733 35 -87.7758
36 -88.1229 37 -88.4850 38 -88.2666 39 -88.2415 40 -88.4241
41 -88.0376 42 -88.0735 43 -88.7048 44 -89.1664 45 -89.3380
46 -88.6530 47 -87.8601 48 -88.3793 49 -87.8598 50 -88.7468
51 -88.4550 52 -89.1860 53 -89.0212 54 -87.5663 55 -89.0181
56 -88.3446 57 -88.9493 58 -88.4406 59 -88.7756 60 -88.1605
61 -89.2564 62 -89.0454 63 -88.8343 64 -89.1497 65 -89.4102
66 -88.5241 67 -88.7035 68 -88.7792 69 -88.0993 70 -75.1611
71 -75.5600 72 -75.2906 73 -75.0616 74 -75.1286 75 -74.8292
76 -75.1584 77 -75.4529 78 -74.9791 79 -75.3837 80 -75.0148
81 -74.6795 82 -74.7585 83 -75.1834 84 -75.4379 85 -74.9419
86 -75.0459 87 -74.8250 88 -75.2322 89 -75.3080 90 -75.3378
91 -75.0104 92 -75.7109 93 -75.3058 94 -74.9698 95 -75.1039
96 -75.3638 97 -74.3249 98 -75.0390 99 -75.0930 100 -75.4102
101 -75.2307 102 -74.5862 103 -74.6377 104 -75.1861 105 -75.2256
106 -75.3007 107 -74.9139 108 -75.1290 109 -74.8943 110 -75.4437
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116 -74.4784 117 -75.3949 118 -75.0351 119 -74.7616 120 -74.8133
121 -74.7576 122 -75.2025 123 -74.9360 124 -75.5335 125 -74.2621
126 -75.1079 127 -75.0215 128 -74.8570 129 -75.2787 130 -74.9208
131 -74.7645 132 -75.2813 133 -75.1210 134 -75.1536 135 -74.6210
136 -74.6816 137 -74.8606 138 -74.9091 139 -75.1950 140 -75.0741
141 -75.0944 142 -75.3963 143 -75.2130 144 -74.3720 145 -74.9259
146 -75.2095 147 -75.2024 148 -75.2135 149 -75.2030 150 -74.3901
151 -75.0379 152 -75.1416 153 -74.9891 154 -75.1550 155 -75.0099
156 -75.1891 157 -74.6873 158 -75.2429 159 -75.1941 160 -75.1944
161 -75.0875 162 -75.4289 163 -75.3297 164 -75.0209 165 -75.2173
166 -74.9088 167 -74.8600 168 -74.9306 169 -74.7607 170 -74.5916
171 -75.4330 172 -52.2832 173 -52.7730 174 -52.6433 175 -52.6428
176 -52.3506 177 -52.2012 178 -52.3703 179 -52.2700 180 -52.1439
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186 -52.2972 187 -52.2813 188 -52.4163 189 -52.0676 190 -52.2970
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206 -53.8304 207 -52.2519 208 -52.5907 209 -52.3981 210 -52.0013
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421 -35.0129 422 -39.3109 423 -34.7719 424 -38.3092
E-fermi : -0.5180 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.23469 -9192.25078 -8238.37415 -591.78238 -252.64284 -627.71529
Hartree 10526.65142 10756.93391 11580.02435 -382.34439 -141.85689 -555.67339
E(xc) -5347.62081 -5348.32214 -5348.49005 -0.27130 -0.92358 -0.31758
Local -17249.13905-17437.01660-19241.30733 962.14276 336.75207 1185.87409
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8582234 -27.9538562 -37.5605589 1.8823657 -3.1500185 -5.9230514
in kB -7.5088122 -9.6028050 -12.9029326 0.6466367 -1.0821052 -2.0347070
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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-----------------------------------------------------------------------------------------------
0.127E+03 0.838E+02 0.168E+02 -.604E-12 -.171E-11 -.139E-11 -.127E+03 -.838E+02 -.168E+02 0.414E-02 -.221E-02 -.700E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16365 0.82861 15.93725 0.011925 0.009311 -0.011470
3.83363 1.28150 7.95575 -0.012879 -0.020243 0.011254
1.11091 4.07329 1.93622 0.016868 0.024933 -0.016630
4.31994 5.42565 5.02817 -0.001952 0.005628 -0.004891
0.85243 1.43900 8.63811 -0.018061 -0.014834 0.007713
2.92086 1.27607 15.01512 -0.009422 0.012592 -0.001332
0.12297 3.15147 11.11191 -0.002622 0.008699 -0.005178
2.89401 3.40066 12.69632 -0.008823 -0.011720 0.001668
0.96601 6.20984 16.45966 0.008713 0.006440 0.008196
4.50342 7.31230 7.53042 -0.017493 0.016113 -0.014293
1.39466 10.84209 2.37549 0.022125 -0.013255 -0.014362
4.36804 9.95443 2.62600 -0.010244 -0.012049 0.001593
1.68896 6.49635 8.04367 0.012680 0.024496 -0.034503
3.53352 5.55513 14.79724 -0.023789 0.007298 -0.003083
0.33169 12.00382 10.64725 0.001942 0.013434 -0.003506
4.24075 10.74999 12.90114 0.001875 -0.010492 0.011103
1.65745 12.86475 16.76006 -0.000600 0.017799 0.000261
3.93160 14.29002 4.60535 0.001366 -0.003167 0.002642
1.18099 15.71460 1.43514 -0.006819 -0.002005 0.000399
3.44032 0.21376 3.03992 0.018321 0.009109 -0.006219
2.22151 12.63478 8.16579 -0.004907 -0.007635 0.000867
4.26210 12.85102 15.16637 -0.008048 -0.009850 0.001124
0.67230 16.10413 10.86563 0.002068 0.003616 -0.005737
2.85914 15.24809 13.58537 0.000508 -0.009802 -0.002934
5.75450 1.06667 16.09801 -0.006617 -0.007451 0.000447
10.74237 0.17389 6.25092 -0.024690 0.012668 0.003586
8.00362 3.11757 0.31082 0.006360 -0.002418 0.021088
10.72532 4.76860 2.95066 -0.002971 -0.029271 -0.007885
6.47274 0.25582 9.14939 0.014931 -0.009740 -0.012705
9.42123 1.29927 13.41432 -0.028663 0.000273 -0.020761
8.15168 2.71585 8.21295 -0.011351 -0.019496 -0.019164
9.91418 5.03912 9.46473 -0.007076 0.016607 -0.015551
7.83040 5.00607 14.71335 -0.010663 -0.001080 -0.016608
11.83746 4.83290 5.90563 -0.011239 0.002947 -0.022878
7.50100 7.59226 16.30918 -0.007142 0.004554 0.003868
9.08057 9.75941 2.56830 -0.007766 -0.004323 0.024632
7.26390 8.12258 7.72879 0.014683 -0.021509 -0.004097
9.13795 6.05621 12.28135 -0.013015 0.035971 0.004745
8.95515 10.91934 13.93174 -0.020807 -0.007113 0.000284
10.31109 14.49502 16.72433 0.003612 0.005102 -0.021547
10.73374 12.69989 8.24333 -0.010417 -0.019886 -0.015338
7.36611 14.80624 3.37779 0.011053 0.004706 0.002586
7.00057 12.24489 8.35130 0.001779 -0.010158 0.005230
11.34994 11.81466 15.58926 0.016996 0.012982 0.004141
6.87376 14.27086 10.85077 0.002052 0.011549 0.011006
9.46157 15.08621 12.35114 -0.016354 0.004477 -0.010437
15.44862 0.83212 6.14302 -0.030729 0.031811 -0.016004
13.53537 4.96089 1.75080 -0.013937 0.019906 0.002975
15.71891 5.29687 4.10896 -0.004252 -0.061846 0.064551
11.66885 0.95070 9.14949 -0.000721 -0.011650 0.016993
13.94570 1.11552 15.03013 0.003890 -0.012126 0.032720
12.82474 3.77722 9.60146 0.017071 0.003944 -0.024646
14.51313 4.95290 11.90828 0.031557 0.002966 -0.017926
13.15274 6.50984 15.66273 0.028860 -0.022015 0.043469
0.08126 7.83431 5.73359 -0.021062 0.017779 0.001367
12.06537 9.05314 3.10441 -0.007368 -0.005367 0.034379
16.41170 10.72167 4.89470 0.027208 -0.029316 0.024593
14.68763 8.74252 7.79960 0.012780 -0.037678 -0.031396
14.93480 7.62650 13.18045 -0.007394 -0.024103 0.001090
12.15626 8.12263 9.37792 -0.005571 -0.048931 -0.008772
15.04806 10.72261 12.58092 -0.002233 0.011615 0.000279
13.10625 11.23624 1.31291 0.006346 -0.018973 0.036811
16.26566 13.33895 6.48969 -0.007962 0.015376 0.006393
13.40763 13.86090 2.82288 -0.003999 -0.012421 0.000240
16.00204 15.24183 3.95886 0.012328 -0.011298 0.019509
13.70765 12.35998 7.63171 0.013447 -0.006536 -0.016301
15.88016 12.47819 15.01453 0.005441 0.017888 0.005909
12.18341 15.32156 11.05280 -0.006449 -0.012122 -0.011565
13.83154 14.59703 15.03271 0.013043 0.007775 -0.003643
0.14518 16.63090 0.57973 0.003799 -0.004031 0.001598
4.55686 2.69219 7.46722 0.011282 0.019509 -0.000638
4.78526 6.10578 6.45348 0.002718 -0.000685 0.003164
3.06366 6.27396 4.38232 0.001851 0.005969 0.003312
2.47842 1.68527 8.76522 -0.003174 0.007257 0.000494
0.52003 16.66843 9.30109 0.001976 0.015123 0.000844
2.91193 2.00824 13.56320 0.001199 0.004650 -0.007687
0.11326 2.60965 9.56308 0.008446 -0.005172 0.003564
2.65374 4.62855 13.75236 0.006210 0.008262 -0.003244
1.62179 3.41559 11.65742 -0.018766 -0.000816 -0.011889
1.58808 1.69086 15.85930 -0.009592 -0.011261 -0.000255
0.94314 5.55792 1.20492 0.004215 -0.010750 0.010487
2.96185 10.84970 2.75072 0.003469 -0.002228 0.002191
3.23294 6.92945 8.47469 0.016937 -0.002005 0.000824
1.36618 7.16709 6.53104 0.001806 -0.003636 0.014266
4.59017 11.47204 14.33573 -0.000888 0.013084 0.016623
5.45192 9.71364 12.46857 -0.003799 0.002117 0.001233
2.49222 6.25880 15.84185 -0.002828 0.005515 -0.006147
1.08889 11.79181 1.08206 -0.004849 0.014170 0.002117
4.21232 15.55966 3.57876 0.001352 -0.012912 0.005750
1.55194 14.35720 0.63929 -0.005064 -0.019726 -0.007505
3.56743 0.25230 6.71753 -0.002100 -0.014783 -0.000594
2.46442 0.81605 4.25711 -0.025551 0.012699 0.012978
2.55472 16.56754 1.70950 -0.023961 -0.007425 -0.010391
3.51172 13.85289 14.11564 -0.004334 0.015484 -0.003278
2.95775 16.34370 14.81321 0.005566 -0.000005 0.003116
5.58341 13.98783 11.82912 0.013455 0.000276 -0.004426
3.67259 15.78676 12.28230 0.006260 -0.000828 -0.002360
3.20245 12.51477 16.38797 -0.007340 0.002660 0.005036
0.77168 12.77613 15.39056 0.000102 -0.000520 0.005767
5.75437 0.13922 0.72087 -0.007103 0.002203 -0.012841
6.75900 2.31876 16.36337 0.000428 0.001705 0.002008
11.30162 4.35256 4.42686 -0.012987 0.021962 -0.002982
11.97154 5.37565 2.05566 -0.013843 0.009132 0.010403
9.41556 15.97113 6.78591 0.023409 -0.009941 0.001016
4.86634 0.56402 8.97873 0.011150 -0.008485 0.015262
6.69008 15.77088 10.27313 -0.005013 0.003276 -0.009096
9.66573 5.07995 11.07658 -0.000863 -0.005111 -0.004441
11.39989 4.42015 9.18846 0.003594 -0.007058 0.013830
8.77307 4.12438 8.76733 -0.005113 0.018838 0.004503
4.24612 1.72798 15.88817 0.007805 -0.001598 -0.002307
8.46214 4.31871 16.06311 0.001661 -0.001057 0.008143
7.29403 6.50631 15.06625 0.003310 0.000619 0.000048
10.50263 8.92974 2.63642 -0.002281 0.001174 -0.001304
9.30553 11.22175 1.83950 -0.009816 0.007313 -0.016276
5.86258 7.54159 8.41692 -0.015352 -0.012914 -0.003008
7.15333 2.99434 6.94233 0.004987 -0.003011 0.002936
8.36560 8.48284 8.91302 -0.002040 0.007382 -0.007516
10.27707 10.78629 14.92325 0.006137 -0.009782 0.000304
9.35173 11.52784 12.45253 0.001325 0.009258 -0.004847
9.04581 5.11006 13.62429 0.004307 -0.002502 0.013012
4.63963 4.66757 15.61925 0.016120 -0.014062 0.010023
8.93722 15.34588 16.31552 0.011927 -0.011208 -0.003832
12.94348 13.05554 4.16947 -0.006655 0.008328 0.001450
7.33434 15.53441 1.84424 -0.003184 0.013778 -0.021694
9.84060 14.02817 8.51601 -0.005991 0.009860 0.002360
6.97761 13.12673 6.96487 0.018157 -0.004143 -0.009899
5.69690 11.24029 8.50367 -0.008696 0.009729 0.019534
12.76729 11.82833 14.80779 0.000729 -0.008569 -0.012699
6.94246 13.14226 9.70544 0.000013 -0.001026 0.011592
9.03576 16.65803 12.48299 0.006324 -0.006257 0.010778
10.63468 14.85727 11.25617 0.010045 0.001381 0.003888
8.19771 14.18471 11.79882 0.008201 -0.007128 0.004459
10.61646 13.27415 15.66730 -0.006043 0.011618 0.008364
12.22016 14.89706 2.35855 -0.013691 -0.000859 -0.002220
13.64660 3.37770 1.31768 0.016007 -0.035137 -0.030350
14.39985 5.18926 3.13067 0.017112 0.019006 0.005110
11.49930 0.91493 7.52928 0.006538 -0.008248 0.013495
12.30805 16.22507 9.69266 -0.009512 0.013828 -0.007663
13.95617 1.46600 13.38710 -0.017167 -0.003430 -0.021071
12.70487 2.14604 9.59787 -0.004110 0.004206 -0.000575
14.37746 6.58425 12.00077 -0.009674 0.008195 0.016471
15.92228 4.53419 11.13673 -0.018005 -0.007925 0.007565
13.26560 4.29290 11.09297 -0.017467 0.008301 0.002880
12.52442 1.56872 15.66562 0.007986 0.006332 -0.009151
10.00795 0.80625 14.89132 0.020538 0.006882 0.009400
0.51657 9.39270 5.43954 -0.017086 -0.011762 -0.009598
16.36561 11.72646 6.16975 -0.008972 0.005526 -0.003586
0.52927 11.41060 3.64975 -0.008285 0.019340 -0.004522
15.46245 7.75542 6.73034 0.012265 0.018835 -0.005469
10.85443 6.04811 6.41082 -0.016402 0.017648 0.012770
13.93791 4.25820 8.49291 -0.037487 -0.002847 0.025765
14.54997 9.18258 12.78569 -0.007484 0.009058 0.003475
13.62144 7.86008 8.66631 0.001666 0.014655 0.012751
15.84554 11.26144 13.91252 -0.000036 -0.006772 0.007219
16.06069 10.80167 11.30679 -0.000402 -0.011601 -0.008712
13.68390 11.61907 12.35316 0.003038 -0.000382 0.003013
14.21307 7.23714 14.58162 0.009225 0.016452 -0.023651
12.59479 10.60157 2.75965 0.009874 0.026710 -0.033346
16.33280 14.09316 5.04547 -0.004322 0.013105 -0.005426
13.70302 12.72484 1.66870 -0.000379 -0.004456 0.005428
15.83808 16.66992 4.72450 0.003157 -0.007818 0.009412
0.57166 15.38737 2.91544 -0.017371 0.003567 0.000612
14.70918 14.80324 3.08063 0.005297 -0.001982 -0.004643
14.78764 13.51682 7.19699 -0.003525 -0.001469 -0.002171
12.38996 13.04794 8.35876 0.004237 0.004612 0.002086
11.08022 8.26001 8.10609 0.000214 0.005926 -0.006362
15.17756 13.83366 14.41916 -0.011038 -0.003564 -0.000505
13.09250 13.95250 10.84802 0.003678 -0.005175 0.007956
14.19187 16.18455 15.19994 -0.002949 -0.003675 -0.011221
12.55476 16.13032 12.39836 0.020890 0.020723 0.013907
11.73695 11.36868 0.37400 -0.007668 -0.003877 -0.005144
2.92437 3.62213 1.92382 0.027499 0.001987 -0.001791
5.72097 5.27197 3.83906 0.012194 -0.002777 -0.003627
0.40102 1.47154 6.83863 0.008657 -0.000095 0.004571
4.44540 3.53738 11.70313 0.003520 0.001299 -0.004820
15.38271 1.96198 15.84134 0.004511 0.005400 0.002086
4.00698 8.37458 1.69107 0.004677 0.001365 0.005478
0.33407 7.95102 16.59277 0.003542 0.011375 -0.002353
4.87450 9.54803 4.37082 -0.005482 -0.003534 -0.016966
5.58270 11.08263 1.78516 -0.001574 -0.003008 0.005237
1.61663 4.67776 7.74938 -0.003398 -0.020455 0.006376
4.38523 6.86023 13.79666 0.009355 0.013320 -0.010946
0.62277 7.07706 9.43583 -0.000519 0.003084 -0.000491
2.57279 9.95580 13.01083 -0.009106 -0.002805 0.005845
0.09760 7.47444 13.21485 0.013480 -0.002664 0.007434
3.02307 11.73621 6.71460 0.002273 0.004474 0.002065
0.95066 13.90228 7.57743 0.001859 0.011408 -0.002498
1.38264 11.34358 9.27075 -0.003337 -0.010784 0.001511
3.52962 13.58227 9.11008 0.003678 -0.000203 0.000409
10.15539 1.35919 4.94823 -0.002160 -0.006853 0.009448
9.33406 5.97641 3.08761 -0.016957 0.002461 0.001995
10.70658 2.36585 12.64909 0.008405 0.007098 -0.004069
7.34567 1.81124 9.63329 -0.007291 -0.007246 0.006623
6.22885 0.09215 14.60790 -0.003995 -0.000577 0.002540
8.39512 10.02369 4.26849 0.000780 0.000178 -0.002743
10.44403 11.92658 6.57620 0.000602 -0.001583 0.002343
7.94641 6.92327 6.51448 0.005221 -0.007372 -0.004325
7.98779 9.20310 10.11233 -0.005013 -0.000863 0.001929
10.29277 7.46496 12.60898 0.019315 0.012703 0.000380
12.11647 9.63842 10.43111 -0.000913 0.022511 0.014443
6.78950 0.15539 1.67723 0.010436 -0.008715 0.012933
6.51251 9.11183 15.89068 -0.003388 0.004103 0.005542
9.00985 14.04990 3.73738 0.007528 -0.005793 -0.002454
11.88623 15.57617 5.57328 0.006894 -0.016798 -0.012715
5.82446 13.54112 15.85596 0.007721 0.002079 0.006322
13.06038 2.26317 1.98906 0.017978 0.010706 0.005271
14.28953 2.18053 5.60112 0.008719 -0.012008 0.001845
16.36797 7.05251 4.10890 0.013832 0.038234 0.022335
0.41660 4.11457 3.67071 -0.014444 0.004896 -0.001418
14.67742 16.50290 7.48604 0.002086 0.001431 0.009316
14.21194 5.96803 0.35722 0.011693 0.010026 -0.016920
11.88249 7.78262 16.14196 -0.010535 -0.001917 0.010307
12.31168 8.72511 4.89666 -0.006798 0.001654 -0.009804
12.30648 5.03257 14.90166 -0.010955 -0.020292 0.009213
15.65888 15.84225 11.55288 -0.011081 0.002210 0.001771
14.38070 10.10486 0.59504 -0.000447 -0.002863 0.005448
3.82295 4.04479 5.37673 0.005187 0.000040 0.005873
1.42583 0.44825 11.64234 0.004537 0.003468 0.005081
10.26225 3.50246 2.30909 0.015723 0.029667 0.011956
6.95887 16.38447 7.84263 -0.010413 0.007410 0.008628
6.74049 4.20524 14.13136 0.015733 0.008428 0.001940
8.95367 7.89783 16.42454 0.006275 -0.000583 0.000317
6.88353 9.39569 7.03826 -0.002006 0.023161 -0.008443
6.30988 13.75719 3.42729 -0.013755 -0.005497 -0.004551
8.25505 11.48069 8.30273 0.001093 -0.003196 -0.006152
9.82372 14.52331 13.65906 0.003765 0.006332 0.012451
14.56261 4.36970 13.26241 -0.001709 -0.000754 0.012240
15.67719 9.36675 8.70777 0.004397 0.007779 0.003337
4.09339 3.25715 6.81478 -0.004829 0.010379 -0.007184
4.42588 15.19746 12.01394 -0.008537 0.005214 -0.000670
8.57235 16.42789 6.95893 -0.013470 0.005314 0.007076
10.12109 11.30056 1.29619 -0.002428 -0.005305 0.002583
6.17954 2.93436 7.12212 -0.000429 0.002149 -0.007136
4.46262 3.73618 15.85953 -0.001344 0.004959 -0.006444
12.78368 12.10395 3.98394 -0.005623 -0.004314 0.000068
9.66450 14.70675 7.80844 -0.001224 0.007269 0.005472
12.87977 11.77249 13.81823 0.002642 0.001878 0.014678
14.81032 1.73771 13.00305 0.004892 0.006882 -0.000200
11.11884 6.77150 7.02863 -0.013387 -0.027031 -0.000523
14.85996 4.02646 8.70108 0.011592 0.009337 -0.000072
0.19103 16.56512 14.79084 0.001166 0.001089 0.000781
16.14288 2.14686 11.98514 -0.004067 -0.000202 0.003552
0.16314 5.32573 15.56492 0.008845 -0.000284 -0.011187
0.92175 9.47904 2.07197 -0.001547 0.003646 0.006210
16.08314 13.05702 10.14176 -0.000345 -0.006802 0.004379
4.27523 11.77885 11.81389 -0.001668 0.009002 -0.008321
2.56636 14.41607 5.17112 -0.002576 0.000914 0.008065
1.51950 0.56817 4.22605 0.008126 0.001400 -0.003241
1.43550 14.83727 10.78422 -0.001110 0.003923 -0.000454
9.15190 2.19839 0.51668 -0.010290 0.001183 0.001864
9.26738 1.91660 7.67193 -0.008787 0.011844 0.001332
7.03775 6.94749 0.81239 0.003520 0.001779 0.002949
8.15681 8.91378 1.76069 -0.007249 -0.002477 -0.002418
7.75863 6.52965 11.94005 0.011144 -0.009517 -0.000356
8.49472 9.52709 13.73927 0.003066 0.008209 -0.003760
11.42168 15.47580 16.60102 -0.008864 -0.005829 0.001125
8.25718 15.30097 0.27335 -0.002716 0.002985 0.006910
7.03243 15.89244 4.34796 -0.001662 0.001697 0.001342
10.35654 1.18394 9.78807 0.009696 -0.005302 0.003241
15.20568 12.10165 16.25395 0.009410 0.006864 0.004570
12.69345 14.42330 14.12041 -0.005197 -0.001347 0.007556
3.51475 4.51885 1.68518 -0.006016 -0.017237 -0.006160
5.40937 4.74128 2.92936 0.001299 -0.000455 0.002794
5.33478 3.55600 12.35056 -0.006457 0.002257 -0.005276
0.05398 8.15921 0.86865 0.002353 0.001501 -0.005403
6.58966 10.65638 1.70916 -0.000552 -0.003542 -0.001581
0.57041 4.36040 7.64855 -0.002048 0.009407 -0.002283
5.20136 6.42103 13.20623 0.006391 0.003709 -0.003029
0.68540 8.16364 9.58151 0.002232 0.001499 -0.000422
0.48360 7.72725 12.21774 -0.000881 -0.001419 -0.000335
2.39697 11.71670 5.81455 -0.003435 0.002244 -0.013224
4.03432 14.29149 8.43509 0.007517 0.003525 -0.000166
9.34930 2.02086 5.29415 0.001943 -0.006229 -0.002225
8.49492 5.47720 3.59132 0.003941 0.005284 -0.009680
6.22572 0.72374 13.70975 -0.001682 -0.002719 -0.002410
10.72055 10.86194 6.60102 -0.004853 0.003346 -0.002930
11.09047 9.96681 10.64940 0.009655 0.005079 -0.000178
7.61404 0.81472 1.35517 0.002827 -0.001859 0.006381
6.93022 10.00098 16.37976 -0.001298 -0.009923 -0.002070
12.23428 14.88530 6.35129 0.003874 -0.003491 0.004632
6.35508 12.78684 16.45150 0.001806 0.002092 0.002279
15.36821 15.78331 7.93146 -0.003517 -0.000562 0.004920
11.22051 7.38658 0.16108 0.010047 -0.002227 -0.002527
11.40726 4.79455 15.49153 0.015496 0.003958 -0.000658
15.05131 0.05466 11.34770 0.008096 -0.014555 -0.000873
14.21136 9.09059 0.97989 0.002118 0.012664 0.003193
3.14449 2.85287 1.17182 0.004992 0.013652 0.005500
6.12138 6.25078 3.53976 0.000664 -0.007237 0.003998
4.44994 4.44087 11.07578 -0.001692 -0.004261 0.001357
16.12600 8.10950 15.97048 0.006827 -0.000530 0.000339
5.22708 11.30689 0.77376 -0.002853 0.003671 -0.002369
2.13117 4.42081 6.81280 0.002439 0.004277 -0.006250
4.80221 7.64290 14.44193 0.003056 -0.004068 -0.001177
16.24931 6.78726 9.33741 -0.007026 0.001462 -0.001491
0.42728 6.45409 13.45622 -0.003308 -0.002181 -0.002607
3.23820 10.69205 6.98204 -0.001606 -0.003756 -0.000958
4.27783 12.88561 9.50356 0.004076 -0.004735 0.004429
10.96309 1.99414 4.56431 -0.007731 0.004927 0.004664
8.99075 6.32213 2.10274 0.002022 -0.013805 0.004474
5.52808 15.94770 14.44248 -0.000083 -0.007375 -0.003926
11.02327 12.42415 5.78558 0.000631 -0.001168 0.002018
12.62656 10.48317 9.94800 0.006904 0.000452 -0.004451
6.38747 0.51446 2.63845 -0.005277 0.007316 0.005387
6.54202 9.29164 14.80856 -0.000677 -0.002102 0.009634
11.38578 14.98505 4.80090 -0.001990 0.003461 0.007260
5.62600 14.40522 16.50520 0.003390 -0.007885 -0.002489
13.75784 15.98428 7.21610 -0.001405 0.005168 -0.004186
11.26184 8.05978 15.28085 -0.004920 0.001452 -0.010191
12.93035 4.13010 14.89351 -0.005222 0.018893 0.005749
15.16708 14.98809 11.07105 0.001202 0.003886 0.005178
14.34741 10.06650 16.26390 0.000941 -0.002373 0.008822
3.24091 3.24598 2.90613 0.008295 0.010062 -0.025474
6.52364 4.69056 4.31788 -0.002004 0.004557 -0.003216
4.51460 2.65874 11.04478 -0.000602 0.009574 0.004046
1.10275 8.67980 16.29879 -0.005504 -0.002290 -0.000388
5.65353 12.03262 2.33343 0.004479 0.003773 0.003938
2.07957 4.11345 8.56659 -0.001314 -0.003143 -0.005613
3.64397 7.29772 13.11214 0.006315 -0.001719 0.004141
1.00965 6.58813 10.34264 -0.002519 -0.001048 0.011948
0.54666 8.16929 13.93311 0.008394 -0.007323 -0.001279
3.98577 12.20099 6.45643 0.007616 -0.000760 -0.009061
3.11290 14.16767 9.93967 -0.005217 -0.001008 0.004487
9.76815 0.75723 4.11050 -0.001116 0.010842 -0.011692
9.62226 6.85082 3.68297 -0.001869 -0.024515 -0.004037
7.22820 16.33506 14.72839 0.003542 -0.001790 0.003853
9.37931 12.00142 6.32382 0.004333 0.000244 0.001129
12.61474 9.45604 11.39039 0.003999 -0.013627 -0.007596
5.46262 9.02525 16.19853 0.016711 0.005414 -0.001685
12.76931 16.03740 5.11077 -0.004013 -0.003043 0.004622
6.49296 13.85229 15.04198 0.001987 -0.001703 0.006666
14.43456 0.54882 8.27889 -0.001084 0.003297 0.001987
12.33613 8.70509 16.51899 0.003189 -0.002479 -0.003073
11.97114 5.23123 13.87477 0.002083 0.001442 0.000138
15.67705 15.65695 12.63479 -0.002595 -0.001344 0.000831
15.38589 10.42293 0.89955 -0.010595 -0.002519 -0.001224
7.52849 3.69163 1.59802 0.002558 -0.007409 -0.000677
8.13717 2.03034 13.59142 0.008866 -0.005712 0.000277
12.85016 8.10103 2.28160 -0.001632 -0.004781 -0.008550
13.96767 9.75815 7.00616 -0.002591 0.004561 -0.008582
1.15340 0.76385 6.44863 0.007016 -0.007198 -0.012331
15.67260 2.85917 15.26898 -0.001967 -0.006172 0.003163
3.31931 7.73786 2.26744 -0.006553 -0.005686 -0.005190
5.69636 8.81990 4.40176 0.006045 -0.009927 -0.001829
2.29834 9.42690 12.08752 -0.000005 -0.002020 0.001372
0.52269 14.38523 8.46647 0.002488 -0.001877 0.005080
0.74597 10.72492 8.61552 0.002904 0.000782 0.001035
10.31056 2.83881 11.74244 -0.001370 -0.003652 0.004067
8.14115 1.56132 10.35466 -0.002296 0.001032 -0.002463
8.03962 9.07283 4.68766 0.004034 0.005628 -0.001699
7.28071 6.91402 5.63914 0.002266 0.004546 0.013072
10.21035 8.25364 11.85097 0.010834 -0.018316 0.009556
9.15081 13.10283 3.19858 -0.000532 0.001986 -0.000574
12.49274 15.60158 1.74684 -0.001547 0.006580 0.009342
14.14031 2.91888 6.40139 0.001509 -0.001455 -0.010528
15.57235 7.69632 3.69101 0.000174 -0.008568 -0.008172
1.23436 4.35336 4.37200 0.016704 -0.006939 0.002772
15.03445 5.36729 16.69604 -0.006801 0.004731 0.008350
11.78065 7.80940 5.18839 -0.005754 -0.001898 0.008764
0.66638 2.44966 6.41070 -0.002733 -0.004661 -0.010126
15.07754 2.32728 0.07077 0.004628 0.002362 -0.000822
4.92861 7.79389 1.53176 -0.006426 -0.001701 -0.001540
4.01265 9.11050 4.88914 -0.008701 -0.014308 0.005679
2.55543 9.23527 13.84088 -0.000413 0.000715 -0.001085
1.51791 14.69041 7.05629 -0.006713 -0.003868 0.002941
2.16916 10.68563 9.67890 -0.007373 -0.000990 -0.004387
10.97118 3.17550 13.34178 -0.001110 -0.001912 0.004688
6.63710 2.47998 10.14794 -0.000241 -0.000329 -0.000520
9.17302 10.41694 4.93458 0.002606 0.004726 -0.006568
7.97088 5.90376 6.92480 0.003038 0.019782 -0.008410
10.04437 7.91513 13.57998 0.009345 -0.007786 -0.025211
9.83784 14.72342 3.48176 -0.006760 -0.007181 -0.000663
12.11811 1.98596 1.49516 -0.004567 -0.013869 -0.006869
14.64616 2.70102 4.70413 -0.000449 -0.002251 0.006387
0.54858 7.14099 3.42840 0.016406 -0.004365 -0.025660
0.09241 3.08478 3.89630 0.008061 -0.009614 0.006308
14.68185 6.86115 0.79963 -0.011635 -0.012056 -0.008001
13.38077 8.57106 5.09849 -0.016877 -0.004264 -0.000488
10.09554 13.91880 1.29631 -0.005047 -0.002059 0.007631
13.75923 1.41340 1.92426 0.006535 -0.009962 0.009900
11.64304 1.23562 15.35506 -0.007888 -0.006373 0.000160
15.27436 4.96939 5.49590 0.020963 0.018982 -0.046591
13.30777 1.74383 5.36941 0.009705 0.013066 -0.000314
15.04287 10.36708 4.45733 -0.019728 -0.004157 0.000323
11.95874 9.54404 5.53633 -0.004878 -0.015724 -0.006987
1.17087 12.59203 11.73320 -0.012344 -0.010759 0.004566
1.80461 10.71509 13.21790 0.004347 -0.007770 -0.000628
9.78629 6.37581 8.90351 0.000238 0.014495 0.000013
11.61769 1.81162 12.40233 0.000484 0.000259 0.003259
12.87287 2.47251 3.05331 0.001522 0.004527 0.006347
9.51383 0.13600 15.42572 -0.005673 -0.009082 0.003115
5.35121 8.77921 12.72272 0.004991 0.004258 0.000664
7.00526 9.68178 10.00445 -0.006360 0.005897 0.008293
8.95493 12.38382 12.18730 0.007370 -0.013608 0.002110
5.65232 10.52998 7.83851 -0.001770 -0.021489 -0.022096
8.74320 9.97178 10.31932 0.000245 0.000766 -0.000953
7.93603 8.50010 10.95288 -0.003362 -0.011344 -0.001912
7.93085 11.77806 14.58281 0.000630 -0.002422 0.000785
11.33701 7.12372 12.63718 -0.009339 0.011728 -0.003335
4.19301 8.57340 6.82670 0.004464 -0.007623 0.014652
3.55772 8.55979 0.70470 -0.004851 0.001546 -0.009120
11.70348 3.61768 6.73757 -0.001580 -0.005386 0.009137
8.95831 7.16836 6.17405 -0.017167 -0.001723 0.001704
10.44772 11.79232 9.37834 0.002426 -0.004035 0.003802
9.03993 13.85424 4.81987 -0.002698 -0.005813 -0.004863
13.23209 5.32251 5.81813 0.028445 -0.005232 -0.000134
7.55805 10.73434 4.27013 0.000237 0.002436 -0.008492
5.18741 10.44208 4.92756 -0.001748 0.003049 0.007808
4.06771 13.01024 3.87281 0.001914 0.010542 -0.000174
4.43694 1.25543 2.78436 0.008750 0.006625 0.003060
3.17252 0.56001 5.86458 -0.007921 0.009523 -0.012147
14.33983 11.49454 8.66568 0.005851 0.004842 -0.010855
10.13611 8.39845 8.37559 0.008943 -0.002953 -0.005834
4.92562 14.35763 5.72017 -0.007006 -0.000685 -0.010365
6.16047 13.57904 6.68351 -0.014247 0.013119 -0.007730
11.87745 6.89717 10.16537 0.007134 0.023691 -0.004708
13.62460 12.46254 11.83572 0.000908 -0.005784 0.004317
13.25186 11.60930 6.44367 0.000737 0.002178 0.003342
12.89528 13.56094 9.95510 0.002823 -0.002622 -0.004306
0.29550 3.09065 1.16917 0.006411 0.001392 -0.004919
2.42816 6.60148 5.05932 0.002326 0.004546 -0.000054
1.42930 15.02859 13.28657 -0.002044 -0.001987 0.000624
5.14362 13.11195 11.79239 -0.009035 -0.003024 0.003585
13.57639 14.08293 16.39705 -0.000218 0.002477 -0.001348
13.20779 0.18072 12.53720 -0.014747 -0.020039 -0.004103
-----------------------------------------------------------------------------------
total drift: 0.082131 -0.006504 -0.058677
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1319934204 eV
energy without entropy= -2429.1634679565 energy(sigma->0) = -2429.14248493
d Force = 0.3855700E-03[ 0.258E-04, 0.745E-03] d Energy = 0.1091945E-02-0.706E-03
d Force = 0.6152537E+00[ 0.614E+00, 0.616E+00] d Ewald = 0.6152531E+00 0.615E-06
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----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1367201E-02 (-0.2083871E-01)
number of electron 1276.0000579 magnetization
augmentation part 63.0235208 magnetization
free energy = -0.242913335422E+04 energy without entropy= -0.242916484402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.5008158E-04 (-0.7253641E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0259828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
0.7364
free energy = -0.242913340430E+04 energy without entropy= -0.242916786755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.2432187E-03 (-0.2171518E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0240718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
1.0321 0.4995
free energy = -0.242913316109E+04 energy without entropy= -0.242916850852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2330268E-03 (-0.3640493E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0244981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
1.8486 0.9536 0.5075
free energy = -0.242913292806E+04 energy without entropy= -0.242917051353E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.4165601E-03 (-0.2381080E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0242983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
1.9392 0.9321 0.5153 0.1941
free energy = -0.242913251150E+04 energy without entropy= -0.242917461012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2847954E-03 (-0.2271149E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0244402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
1.7990 0.9371 0.6264 0.4805 0.4788
free energy = -0.242913279629E+04 energy without entropy= -0.242917179781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.1426275E-03 (-0.1544140E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0243279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.4678 1.9819 0.8873 0.8873 0.5181 0.7235
free energy = -0.242913293892E+04 energy without entropy= -0.242917009628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6665131E-03 (-0.7320492E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0246091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
6.0444 2.1490 0.8708 0.8708 0.9025 0.5123 0.7374
free energy = -0.242913360543E+04 energy without entropy= -0.242916505208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.2295826E-02 (-0.3451271E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0241999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
1.8265 1.8265 2.1571 0.9445 0.9445 0.9552 0.5173 0.6662
free energy = -0.242913590126E+04 energy without entropy= -0.242916235399E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.2236132E-02 (-0.3204939E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0243389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
1.8844 1.8844 2.1489 0.9344 0.9344 0.9500 0.5169 0.6687 0.0644
free energy = -0.242913366513E+04 energy without entropy= -0.242916500606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.1781825E-04 (-0.1383579E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0241846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
1.9257 1.9257 2.1492 0.9226 0.9226 0.9436 0.6676 0.5168 0.1751 0.1751
free energy = -0.242913364731E+04 energy without entropy= -0.242916551512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.7388862E-04 (-0.4798070E-05)
number of electron 1276.0000579 magnetization
augmentation part 63.0242280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.2236 2.2236 2.2196 0.7290 0.7290 1.0439 1.0439 1.0153 0.6626 0.5179
0.2305
free energy = -0.242913372120E+04 energy without entropy= -0.242916523616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.3846261E-03 (-0.4620976E-05)
number of electron 1276.0000579 magnetization
augmentation part 63.0242055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.1195 2.1195 1.9087 1.9087 0.8798 0.8798 1.1670 1.1670 0.7102 0.5200
0.6069 0.2445
free energy = -0.242913333657E+04 energy without entropy= -0.242916709220E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) : 0.8700721E-03 (-0.7867488E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0238597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.0430 2.0430 2.0767 2.0767 1.4071 0.8964 0.8964 1.0110 0.6708 0.5178
0.6322 0.6322 0.2416
free energy = -0.242913246650E+04 energy without entropy= -0.242917369703E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3853521E-03 (-0.1703606E-03)
number of electron 1276.0000579 magnetization
augmentation part 63.0237061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.0401 2.0401 2.1013 2.1013 1.4014 0.9017 0.9017 1.0145 0.6665 0.5180
0.6551 0.6551 0.2417 0.0480
free energy = -0.242913208115E+04 energy without entropy= -0.242917866553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3288280E-04 (-0.4295325E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0237906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
2.0591 2.0591 2.0686 2.0686 1.4663 0.8887 0.8887 1.0097 0.6683 0.5180
0.6571 0.6571 0.2417 0.0986 0.0986
free energy = -0.242913211403E+04 energy without entropy= -0.242917875282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.9837323E-04 (-0.2249421E-06)
number of electron 1276.0000579 magnetization
augmentation part 63.0238450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
2.3352 2.3352 2.2758 1.3346 1.3346 1.0537 0.9057 0.9057 0.6778 0.6501
0.6501 0.5185 0.4321 0.4321 0.3958 0.2419
free energy = -0.242913221240E+04 energy without entropy= -0.242917773685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6670346E-03 (-0.2756001E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0241400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
2.1520 2.1520 2.3091 1.1477 1.3004 1.3004 0.8916 0.8916 1.0531 0.6851
0.6859 0.6859 0.5179 0.4012 0.4012 0.2419 0.3050
free energy = -0.242913287944E+04 energy without entropy= -0.242917009963E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 19) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3035499E-03 (-0.8729337E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0241053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
2.1512 2.1512 2.3091 1.1499 1.3004 1.3004 0.8917 0.8917 1.0530 0.6858
0.6858 0.6850 0.5179 0.4012 0.4012 0.2419 0.3049 0.0012
free energy = -0.242913318299E+04 energy without entropy= -0.242916794345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 20) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.4472096E-04 (-0.2498558E-04)
number of electron 1276.0000579 magnetization
augmentation part 63.0240872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
2.1488 2.1488 2.2997 1.1675 1.3177 1.3177 0.8895 0.8895 1.0482 0.6880
0.6699 0.6699 0.5178 0.3995 0.3995 0.2419 0.3000 0.0912 0.0912
free energy = -0.242913322771E+04 energy without entropy= -0.242916785122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 21) ---------------------------------------
eigenvalue-minimisations : 1167
total energy-change (2. order) : 0.4340065E-05 (-0.2715388E-06)
number of electron 1276.0000579 magnetization
augmentation part 63.0240872 magnetization
free energy = -0.242913322337E+04 energy without entropy= -0.242916789278E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -89.3029 7 -89.3035 8 -88.9057 9 -88.1773 10 -88.9219
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26 -88.1344 27 -88.5720 28 -88.0249 29 -88.6992 30 -88.0909
31 -88.1058 32 -88.6177 33 -88.5754 34 -87.7879 35 -87.7725
36 -88.1192 37 -88.4853 38 -88.2649 39 -88.2374 40 -88.4203
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46 -88.6517 47 -87.8635 48 -88.3890 49 -87.8716 50 -88.7464
51 -88.4539 52 -89.1859 53 -89.0196 54 -87.5607 55 -89.0239
56 -88.3489 57 -88.9492 58 -88.4428 59 -88.7694 60 -88.1598
61 -89.2517 62 -89.0417 63 -88.8345 64 -89.1482 65 -89.4075
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86 -75.0455 87 -74.8266 88 -75.2279 89 -75.3092 90 -75.3348
91 -75.0128 92 -75.7133 93 -75.3058 94 -74.9678 95 -75.1010
96 -75.3621 97 -74.3239 98 -75.0358 99 -75.0916 100 -75.4074
101 -75.2282 102 -74.5955 103 -74.6482 104 -75.1891 105 -75.2258
106 -75.2995 107 -74.9114 108 -75.1298 109 -74.8958 110 -75.4425
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116 -74.4812 117 -75.3948 118 -75.0283 119 -74.7580 120 -74.8102
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126 -75.1059 127 -75.0207 128 -74.8542 129 -75.2760 130 -74.9222
131 -74.7635 132 -75.2801 133 -75.1172 134 -75.1528 135 -74.6501
136 -74.6927 137 -74.8602 138 -74.9088 139 -75.1907 140 -75.0736
141 -75.0912 142 -75.3991 143 -75.2108 144 -74.3718 145 -74.9225
146 -75.2147 147 -75.2013 148 -75.2102 149 -75.2088 150 -74.3982
151 -75.0445 152 -75.1358 153 -74.9900 154 -75.1534 155 -75.0063
156 -75.1862 157 -74.6834 158 -75.2443 159 -75.1931 160 -75.1923
161 -75.0880 162 -75.4260 163 -75.3276 164 -75.0209 165 -75.2136
166 -74.9109 167 -74.8600 168 -74.9286 169 -74.7597 170 -74.5879
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E-fermi : -0.5361 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.005 26.520 0.002 0.014 0.008 0.003 0.027 0.015
26.520 37.010 0.002 0.020 0.011 0.004 0.037 0.021
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0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
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-0.461 0.312 -0.196 0.023 -1.480 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.97641 -9192.41763 -8239.05114 -592.57248 -252.53666 -628.04778
Hartree 10526.75622 10757.01712 11579.58412 -382.31646 -141.53067 -555.40549
E(xc) -5347.61396 -5348.31376 -5348.48339 -0.26998 -0.92479 -0.31444
Local -17249.32754-17436.83391-19240.28088 962.83756 336.23967 1185.87576
n-local -909.27088 -911.10563 -914.61440 -4.25527 3.88109 -2.39234
augment 346.34365 347.05279 349.60037 1.17676 2.09028 0.98263
Kinetic 20562.69118 20560.15328 20579.17306 17.21324 49.61689 -6.71210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7833531 -27.8333698 -37.4578743 1.8133689 -3.1641824 -6.0137474
in kB -7.4830925 -9.5614151 -12.8676580 0.6229347 -1.0869708 -2.0658632
external PRESSURE = -9.9707219 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.618E+02 -.333E+02 0.506E+02 -.640E+02 0.327E+02 -.552E+02 0.215E+01 0.570E+00 0.459E+01 -.395E-03 0.106E-01 0.149E-01
-.489E+02 -.150E+02 0.295E+02 0.484E+02 0.145E+02 -.312E+02 0.495E+00 0.516E+00 0.173E+01 -.300E-02 0.459E-02 -.572E-02
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0.633E+01 -.243E+02 0.616E+02 -.634E+01 0.216E+02 -.642E+02 0.160E-02 0.261E+01 0.262E+01 -.429E-02 0.801E-02 -.104E-01
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-----------------------------------------------------------------------------------------------
0.127E+03 0.834E+02 0.171E+02 0.497E-13 -.151E-11 -.104E-11 -.127E+03 -.834E+02 -.170E+02 0.835E-01 -.100E-01 -.203E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16382 0.82883 15.93714 0.001732 0.000639 -0.003412
3.83324 1.28127 7.95571 0.004601 -0.015011 0.009117
1.11183 4.07362 1.93589 0.015490 0.019118 -0.028889
4.31993 5.42580 5.02802 0.005887 0.006033 0.000259
0.85232 1.43872 8.63809 -0.012571 -0.004027 0.006070
2.92075 1.27634 15.01514 0.002953 -0.002440 -0.000917
0.12264 3.15144 11.11175 -0.011553 0.008298 -0.001643
2.89372 3.40083 12.69638 -0.008580 -0.005790 -0.004912
0.96642 6.20998 16.45967 0.003204 0.011906 -0.000449
4.50334 7.31248 7.53014 -0.007231 0.015360 -0.010390
1.39483 10.84184 2.37545 0.017144 -0.000211 -0.009732
4.36778 9.95402 2.62603 0.000558 -0.005448 -0.000337
1.68911 6.49650 8.04335 0.016102 0.017033 -0.018858
3.53345 5.55536 14.79694 -0.003875 0.003083 -0.001543
0.33146 12.00390 10.64718 -0.000005 0.003713 -0.002208
4.24058 10.74993 12.90142 0.001037 -0.003836 0.012497
1.65713 12.86505 16.76006 0.001204 0.006971 0.005848
3.93152 14.29018 4.60524 -0.002401 -0.006843 0.005963
1.18078 15.71480 1.43526 -0.011148 -0.014984 0.002499
3.44052 0.21422 3.04002 0.001793 -0.005593 -0.010298
2.22133 12.63456 8.16578 -0.007492 -0.004708 0.004065
4.26201 12.85085 15.16654 -0.007883 0.003485 0.003390
0.67243 16.10423 10.86569 -0.002799 -0.000462 -0.001816
2.85910 15.24790 13.58526 -0.002527 0.001169 -0.001917
5.75455 1.06659 16.09778 -0.002239 -0.006198 0.000932
10.74213 0.17392 6.25117 -0.008752 0.000566 0.005259
8.00375 3.11759 0.31113 0.001955 0.001634 0.001794
10.72541 4.76810 2.95076 -0.024640 -0.003909 -0.021134
6.47278 0.25553 9.14905 0.016002 -0.006289 -0.004161
9.42077 1.29916 13.41397 -0.007978 0.003402 -0.006243
8.15158 2.71595 8.21274 -0.011084 -0.009529 -0.002826
9.91381 5.03975 9.46432 -0.001364 0.006039 0.007075
7.83042 5.00615 14.71306 -0.003308 0.003448 -0.003634
11.83701 4.83309 5.90570 -0.032579 0.002921 -0.024273
7.50116 7.59225 16.30928 0.002285 0.006936 0.005183
9.08030 9.75935 2.56861 -0.016850 0.003438 0.009561
7.26403 8.12253 7.72857 0.001486 -0.014455 -0.000303
9.13794 6.05670 12.28129 -0.000384 0.031873 0.009781
8.95501 10.91924 13.93198 -0.005318 -0.002977 0.001676
10.31111 14.49505 16.72411 0.002921 0.000285 -0.009378
10.73385 12.69961 8.24299 -0.006124 -0.015174 -0.007002
7.36612 14.80636 3.37764 0.008661 -0.000700 -0.005401
7.00054 12.24455 8.35136 -0.000543 -0.002316 0.003876
11.35029 11.81484 15.58943 0.007227 0.004768 0.000679
6.87387 14.27075 10.85079 0.004512 0.003008 0.006208
9.46132 15.08629 12.35108 -0.004204 -0.006142 -0.001295
15.44823 0.83259 6.14324 -0.015977 0.011183 -0.011080
13.53550 4.96072 1.75108 -0.001433 0.045017 -0.004337
15.71938 5.29587 4.10976 0.006990 -0.024816 0.023533
11.66890 0.95070 9.14992 -0.001735 -0.005609 0.010930
13.94585 1.11535 15.03035 0.001084 -0.009641 0.014463
12.82453 3.77747 9.60129 0.010945 -0.006840 0.015112
14.51335 4.95288 11.90821 0.008584 0.014400 0.001836
13.15334 6.50935 15.66327 -0.005353 -0.000659 0.024597
0.08122 7.83462 5.73342 -0.002585 0.010548 0.004849
12.06497 9.05287 3.10473 -0.010471 0.004462 0.010183
16.41192 10.72144 4.89493 0.010523 -0.006916 0.008937
14.68777 8.74215 7.79899 0.005119 -0.017554 -0.016221
14.93484 7.62621 13.18038 -0.009921 -0.011364 0.019145
12.15636 8.12226 9.37778 -0.001316 -0.015131 0.001635
15.04820 10.72269 12.58116 -0.005860 -0.003051 -0.001099
13.10621 11.23596 1.31362 0.007730 -0.007643 0.004246
16.26546 13.33940 6.48974 -0.003168 0.011222 0.001660
13.40719 13.86057 2.82319 -0.001831 -0.002362 -0.005190
16.00177 15.24179 3.95918 0.009389 -0.010916 0.007276
13.70790 12.35993 7.63112 0.004463 -0.005194 -0.005883
15.88002 12.47836 15.01444 0.005843 0.007766 0.004127
12.18331 15.32144 11.05267 0.004489 -0.008445 0.001231
13.83183 14.59705 15.03279 -0.002006 0.003665 -0.003662
0.14501 16.63089 0.57994 0.000103 0.005680 -0.010522
4.55673 2.69240 7.46734 0.006939 0.012357 -0.001216
4.78545 6.10595 6.45340 0.001890 -0.003035 -0.002310
3.06388 6.27425 4.38235 0.000030 0.005872 -0.001771
2.47840 1.68542 8.76492 -0.011286 0.006236 0.005473
0.51985 16.66862 9.30116 0.001595 0.008013 0.003224
2.91171 2.00857 13.56325 0.000424 0.003132 -0.005288
0.11343 2.60958 9.56299 0.005207 -0.002827 0.003589
2.65344 4.62903 13.75231 0.004192 0.001201 -0.010189
1.62125 3.41549 11.65734 -0.009401 0.001616 -0.004823
1.58811 1.69071 15.85951 -0.005864 -0.005167 -0.000021
0.94345 5.55836 1.20509 0.006892 -0.010922 0.011488
2.96200 10.84956 2.75092 -0.004222 -0.001426 0.002019
3.23324 6.92947 8.47445 0.006639 -0.005220 0.004529
1.36682 7.16710 6.53117 -0.018336 0.009478 -0.005143
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10.04483 7.91557 13.57935 0.010036 -0.004741 -0.018695
9.83754 14.72310 3.48169 -0.001109 -0.003259 -0.003122
12.11873 1.98583 1.49521 0.004438 -0.012177 -0.004768
14.64652 2.70129 4.70396 -0.001327 -0.007211 0.009839
0.54923 7.14122 3.42776 0.008608 -0.005937 -0.018221
0.09322 3.08420 3.89624 0.012447 -0.002868 0.002047
14.68210 6.86121 0.79958 -0.008394 -0.005671 -0.004480
13.38003 8.57081 5.09851 -0.015337 -0.003552 -0.000695
10.09528 13.91877 1.29643 -0.003961 0.000893 0.001618
13.76007 1.41328 1.92521 0.000965 -0.004458 0.008246
11.64304 1.23519 15.35504 -0.003543 -0.004143 0.000849
15.27543 4.96930 5.49539 0.010982 0.011180 -0.021316
13.30778 1.74430 5.36910 0.009997 0.011927 -0.000002
15.04242 10.36718 4.45738 -0.010293 -0.004020 0.004028
11.95813 9.54379 5.53620 -0.005181 -0.014477 -0.006463
1.17067 12.59180 11.73312 -0.011103 -0.009432 0.005469
1.80467 10.71488 13.21797 -0.001218 -0.003989 0.001373
9.78635 6.37646 8.90383 0.000393 0.019376 -0.003723
11.61763 1.81161 12.40262 0.003832 -0.001784 0.002080
12.87282 2.47262 3.05363 0.003826 0.006245 -0.001311
9.51378 0.13563 15.42550 -0.001620 -0.003891 -0.000743
5.35168 8.77953 12.72288 0.004743 0.003475 0.001114
7.00504 9.68146 10.00446 -0.005990 0.005716 0.008580
8.95534 12.38348 12.18744 0.004158 -0.006269 -0.000249
5.65227 10.52976 7.83826 -0.001015 -0.007761 -0.008706
8.74295 9.97151 10.31980 -0.001285 -0.001081 -0.002529
7.93586 8.49954 10.95262 -0.003678 -0.011221 -0.003613
7.93104 11.77796 14.58291 -0.003311 -0.000035 0.002539
11.33733 7.12347 12.63697 -0.000144 0.010174 -0.002621
4.19320 8.57354 6.82698 0.002712 -0.002929 0.010795
3.55747 8.55981 0.70436 -0.000711 0.001092 -0.002244
11.70289 3.61804 6.73722 0.000192 -0.011556 0.013958
8.95815 7.16850 6.17401 -0.011299 0.001459 -0.000890
10.44819 11.79237 9.37815 0.000951 -0.006629 0.004860
9.03985 13.85371 4.81938 -0.003964 -0.005084 -0.003655
13.23132 5.32210 5.81847 0.039897 0.000344 -0.001301
7.55795 10.73456 4.26980 0.000837 0.001737 -0.007465
5.18723 10.44149 4.92806 -0.004455 -0.001844 0.003274
4.06763 13.01049 3.87275 0.001562 0.008892 -0.001403
4.43702 1.25560 2.78458 0.011844 0.010464 0.001803
3.17204 0.56017 5.86445 -0.005614 0.007193 -0.007380
14.34050 11.49469 8.66510 0.005626 0.005198 -0.012185
10.13676 8.39900 8.37516 0.002795 -0.001419 -0.003759
4.92550 14.35740 5.71993 -0.004877 0.000218 -0.008480
6.16052 13.57938 6.68385 -0.006698 0.008478 -0.005071
11.87759 6.89778 10.16507 0.004104 0.009694 0.001814
13.62466 12.46235 11.83596 0.000581 -0.006452 0.004804
13.25193 11.60919 6.44339 0.000185 0.000875 0.000763
12.89553 13.56086 9.95509 0.001601 -0.005557 -0.009036
0.29644 3.09087 1.16829 0.009175 0.005070 -0.001046
2.42822 6.60175 5.05911 0.001522 0.005356 0.002244
1.42904 15.02854 13.28664 0.000419 -0.001308 0.000601
5.14354 13.11200 11.79260 -0.006616 -0.000108 0.003435
13.57661 14.08306 16.39736 0.001774 0.003595 -0.004322
13.20800 0.18038 12.53687 -0.001178 -0.004866 -0.001700
-----------------------------------------------------------------------------------
total drift: 0.089659 -0.005825 -0.061892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1332233699 eV
energy without entropy= -2429.1678927778 energy(sigma->0) = -2429.14477984
d Force = 0.1565251E-02[ 0.987E-03, 0.214E-02] d Energy = 0.1229950E-02 0.335E-03
d Force = 0.5855046E+00[ 0.585E+00, 0.586E+00] d Ewald = 0.5855064E+00-0.177E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001230 1 .order -0.001565 -0.002144 -0.000987
(g-gl).g = 0.459E-02 g.g = 0.643E-02 gl.gl = 0.631E-02
g(Force) = 0.643E-02 g(Stress)= 0.000E+00 ortho = 0.826E-04
gamma = 0.72690
trial = 0.33040
opt step = 0.61216 (harmonic = 0.61216) maximal distance =0.00242773
next E = -2429.133979 (d E = -0.00199)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2081642E-03 (-0.1514587E-01)
number of electron 1276.0000575 magnetization
augmentation part 63.0238959 magnetization
free energy = -0.242913343587E+04 energy without entropy= -0.242916860384E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1760429E-03 (-0.5216777E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0255185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
0.7518
free energy = -0.242913325983E+04 energy without entropy= -0.242917270031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.3053419E-03 (-0.1690975E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
0.9483 0.4648
free energy = -0.242913295449E+04 energy without entropy= -0.242917455750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.3553382E-03 (-0.3162487E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
0.8263 0.8263 0.5590
free energy = -0.242913259915E+04 energy without entropy= -0.242917769816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2010241E-03 (-0.1467407E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0243478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
0.8527 0.8527 0.4930 0.4379
free energy = -0.242913280018E+04 energy without entropy= -0.242917601945E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4379263E-03 (-0.2854582E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0243052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.1601 1.1721 0.7744 0.7744 0.4021
free energy = -0.242913323810E+04 energy without entropy= -0.242917154485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.9032280E-03 (-0.1663744E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0245369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.2692 1.4180 0.7337 0.6128 0.6128 0.4341
free energy = -0.242913414133E+04 energy without entropy= -0.242916591887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.1063226E-02 (-0.2410224E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
1.7929 1.1176 1.4196 0.9471 0.7390 0.7390 0.4172
free energy = -0.242913520456E+04 energy without entropy= -0.242916407753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5795045E-03 (-0.9866341E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.1382 2.1382 1.8644 0.7883 0.7883 0.8968 0.5833 0.4085
free energy = -0.242913462505E+04 energy without entropy= -0.242916535160E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) : 0.1769181E-02 (-0.1769354E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
2.4826 2.4826 1.7658 0.7623 0.7623 0.7683 0.6503 0.6503 0.4128
free energy = -0.242913285587E+04 energy without entropy= -0.242917286608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.2392564E-03 (-0.3045030E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.6352 2.6352 1.7824 0.8011 0.8011 0.7482 0.7482 0.4130 0.4762 0.2220
free energy = -0.242913261661E+04 energy without entropy= -0.242917665405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1841712E-03 (-0.1715227E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
2.5587 2.5587 1.7892 0.7847 0.7847 0.7614 0.7614 0.4862 0.4120 0.3122
0.2100
free energy = -0.242913243244E+04 energy without entropy= -0.242917855101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.5620316E-03 (-0.8073765E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
5.2541 1.9797 1.4933 1.4933 0.9687 0.7884 0.7884 0.6498 0.6498 0.5095
0.4190 0.4580
free energy = -0.242913299447E+04 energy without entropy= -0.242917344006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1450231E-02 (-0.1280782E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
7.9652 2.1971 1.4509 1.4509 0.6150 0.6150 0.8474 0.8474 0.8417 0.7115
0.7115 0.4113 0.3905
free energy = -0.242913444471E+04 energy without entropy= -0.242916435778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1335425E-02 (-0.3350538E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
7.8259 2.2186 1.4815 1.4815 0.8981 0.8981 0.8210 0.6085 0.6085 0.5636
0.5636 0.4160 0.3932 0.3932
free energy = -0.242913578013E+04 energy without entropy= -0.242916320868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.8324656E-05 (-0.1265889E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
7.7712 2.2262 1.5248 1.5248 0.8635 0.8635 0.8615 0.6690 0.6690 0.4555
0.4555 0.5282 0.5282 0.4141 0.3458
free energy = -0.242913578846E+04 energy without entropy= -0.242916339338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.1883487E-03 (-0.1348088E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
7.8430 2.2188 1.7100 1.7100 0.8956 0.8956 0.8933 0.8933 0.7040 0.7040
0.8545 0.6426 0.5327 0.5327 0.4112 0.3795
free energy = -0.242913560011E+04 energy without entropy= -0.242916347952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.3013138E-04 (-0.2138586E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
8.9119 2.2638 1.8641 1.8641 1.1212 1.1212 0.9097 0.9097 0.6861 0.6861
0.8222 0.5227 0.5227 0.5776 0.5776 0.4129 0.3638
free energy = -0.242913563024E+04 energy without entropy= -0.242916345538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.5470626E-03 (-0.1596419E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
8.7979 2.2646 1.8511 1.8511 1.1152 1.1152 0.9108 0.9108 0.6878 0.6878
0.8227 0.5238 0.5238 0.5828 0.5828 0.4128 0.3652 0.0456
free energy = -0.242913617730E+04 energy without entropy= -0.242916335881E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.2357368E-04 (-0.5452136E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
8.9950 2.2550 1.8345 1.8345 1.1236 1.1236 0.9199 0.9199 0.6876 0.6876
0.8283 0.5944 0.5944 0.5163 0.5163 0.4126 0.3675 0.0596 0.0596
free energy = -0.242913615373E+04 energy without entropy= -0.242916336819E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.1505029E-03 (-0.6749532E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
8.9642 2.2489 1.9061 1.9061 1.1229 1.1229 0.9096 0.9096 0.8519 0.6821
0.6821 0.5927 0.5927 0.5124 0.5124 0.4124 0.3715 0.1629 0.2065 0.2065
free energy = -0.242913630423E+04 energy without entropy= -0.242916336285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2450738E-04 (-0.2674878E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
9.1486 2.2651 1.9902 1.9902 1.1139 1.1139 0.9037 0.9037 0.6788 0.6788
0.8511 0.4477 0.4477 0.5707 0.5707 0.4966 0.4966 0.4132 0.3506 0.2601
0.2178
free energy = -0.242913627972E+04 energy without entropy= -0.242916336718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.5379325E-04 (-0.2600452E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
8.9348 2.2632 1.9123 1.9123 1.1438 1.1438 0.5718 0.9035 0.9035 0.8525
0.6684 0.6684 0.4755 0.4755 0.5888 0.5120 0.5120 0.4173 0.4477 0.3440
0.3440 0.2478
free energy = -0.242913633352E+04 energy without entropy= -0.242916337229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4809955E-04 (-0.3294939E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
8.9809 2.2620 1.9158 1.9158 1.1358 1.1358 0.9045 0.9045 0.8532 0.6691
0.6691 0.4750 0.4750 0.6023 0.5286 0.5286 0.4139 0.4139 0.3459 0.3459
0.3872 0.3872 0.2273
free energy = -0.242913628542E+04 energy without entropy= -0.242916335860E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 25) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1643493E-06 (-0.3433900E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0235853 magnetization
free energy = -0.242913628525E+04 energy without entropy= -0.242916336349E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4296 2 -89.1938 3 -87.6960 4 -88.6312 5 -88.9608
6 -89.3043 7 -89.3065 8 -88.9094 9 -88.1784 10 -88.9184
11 -88.7806 12 -87.5460 13 -88.5625 14 -88.5628 15 -87.9767
16 -88.4550 17 -89.3466 18 -88.3305 19 -89.4668 20 -89.0730
21 -87.2555 22 -88.6987 23 -87.7416 24 -88.5038 25 -88.9787
26 -88.1249 27 -88.5689 28 -87.9836 29 -88.7000 30 -88.0988
31 -88.1015 32 -88.6107 33 -88.5821 34 -87.7212 35 -87.7881
36 -88.1405 37 -88.4841 38 -88.2730 39 -88.2484 40 -88.4268
41 -88.0396 42 -88.0775 43 -88.7054 44 -89.1740 45 -89.3409
46 -88.6593 47 -87.8492 48 -88.3535 49 -87.8251 50 -88.7413
51 -88.4574 52 -89.1765 53 -89.0270 54 -87.6121 55 -89.0143
56 -88.3594 57 -88.9475 58 -88.4393 59 -88.7901 60 -88.1574
61 -89.2607 62 -89.0511 63 -88.8346 64 -89.1491 65 -89.3999
66 -88.5247 67 -88.7146 68 -88.7863 69 -88.1134 70 -75.1562
71 -75.5544 72 -75.2863 73 -75.0588 74 -75.1295 75 -74.8324
76 -75.1632 77 -75.4529 78 -74.9841 79 -75.3865 80 -75.0192
81 -74.6724 82 -74.7645 83 -75.1801 84 -75.4334 85 -74.9485
86 -75.0522 87 -74.8289 88 -75.2308 89 -75.3087 90 -75.3355
91 -75.0101 92 -75.7081 93 -75.3022 94 -74.9722 95 -75.1002
96 -75.3664 97 -74.3270 98 -75.0405 99 -75.0987 100 -75.4067
101 -75.2266 102 -74.5526 103 -74.6157 104 -75.1873 105 -75.2245
106 -75.3022 107 -74.9097 108 -75.1203 109 -74.8899 110 -75.4415
111 -75.0929 112 -74.7760 113 -74.9018 114 -74.6341 115 -75.1789
116 -74.4778 117 -75.3962 118 -75.0380 119 -74.7650 120 -74.8169
121 -74.7556 122 -75.2061 123 -74.9399 124 -75.5372 125 -74.2621
126 -75.1085 127 -75.0241 128 -74.8669 129 -75.2792 130 -74.9310
131 -74.7697 132 -75.2863 133 -75.1279 134 -75.1515 135 -74.5799
136 -74.6539 137 -74.8516 138 -74.9108 139 -75.1925 140 -75.0669
141 -75.1028 142 -75.4041 143 -75.2073 144 -74.3732 145 -74.9249
146 -75.2127 147 -75.1997 148 -75.2087 149 -75.2045 150 -74.3591
151 -75.0364 152 -75.1460 153 -74.9871 154 -75.1627 155 -75.0131
156 -75.1948 157 -74.7143 158 -75.2538 159 -75.1910 160 -75.1977
161 -75.0782 162 -75.4207 163 -75.3238 164 -75.0227 165 -75.2157
166 -74.9068 167 -74.8735 168 -74.9337 169 -74.7701 170 -74.5941
171 -75.4380 172 -52.2709 173 -52.7676 174 -52.6370 175 -52.6450
176 -52.3484 177 -52.2072 178 -52.3743 179 -52.2786 180 -52.1517
181 -52.6877 182 -52.6894 183 -52.6351 184 -52.6716 185 -52.5041
186 -52.3010 187 -52.2824 188 -52.4186 189 -52.0711 190 -52.2876
191 -52.2168 192 -52.0067 193 -52.5122 194 -52.5521 195 -52.4282
196 -52.3839 197 -52.3702 198 -54.0125 199 -52.4390 200 -52.2501
201 -55.8160 202 -52.3565 203 -52.3121 204 -52.1730 205 -52.3459
206 -53.8023 207 -52.2372 208 -52.5748 209 -52.3733 210 -51.9963
211 -52.2173 212 -52.0154 213 -52.4439 214 -52.0121 215 -52.2122
216 -52.6349 217 -35.5176 218 -34.8361 219 -34.6308 220 -35.2992
221 -35.0090 222 -34.7487 223 -35.2184 224 -35.1496 225 -35.2335
226 -35.0146 227 -35.3066 228 -35.1011 229 -39.5515 230 -38.0436
231 -39.2864 232 -38.6100 233 -38.1919 234 -38.8359 235 -38.9208
236 -37.8434 237 -38.3560 238 -39.4056 239 -38.2120 240 -39.3029
241 -34.8028 242 -35.8307 243 -34.8052 244 -35.2402 245 -34.9380
246 -35.4302 247 -35.2919 248 -39.7419 249 -34.9001 250 -35.1342
251 -34.9032 252 -34.8170 253 -34.9074 254 -34.9115 255 -34.9709
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75603 -9192.55970 -8239.62757 -593.24564 -252.44574 -628.33143
Hartree 10526.77820 10756.93789 11579.10109 -382.30140 -141.21641 -555.19202
E(xc) -5347.61712 -5348.31613 -5348.49140 -0.26722 -0.92812 -0.31381
Local -17249.56358-17436.47393-19239.37352 963.41836 335.78292 1185.90993
n-local -909.27665 -911.22904 -914.57354 -4.32938 3.90544 -2.40729
augment 346.33767 347.05340 349.59184 1.18650 2.08800 0.98553
Kinetic 20562.62966 20560.11740 20579.16612 17.33392 49.62541 -6.80951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8534686 -27.8557356 -37.5925916 1.7951398 -3.1885028 -6.1586080
in kB -7.5071788 -9.5690982 -12.9139365 0.6166726 -1.0953255 -2.1156262
external PRESSURE = -9.9967379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.290E+02 0.110E+02 0.177E+02 -.321E+02 -.115E+02 -.183E+02 0.314E+01 0.543E+00 0.583E+00 0.197E-02 0.286E-02 0.802E-04
0.378E+02 0.859E+02 0.529E+01 -.415E+02 -.929E+02 -.544E+01 0.366E+01 0.697E+01 0.145E+00 -.497E-03 0.192E-02 -.116E-02
0.798E+01 -.512E+01 -.235E+02 -.850E+01 0.398E+01 0.264E+02 0.527E+00 0.113E+01 -.295E+01 0.135E-02 0.539E-02 0.108E-01
-.422E+02 -.487E+02 -.368E+01 0.472E+02 0.543E+02 0.494E+01 -.494E+01 -.563E+01 -.126E+01 0.199E-02 0.420E-02 -.363E-02
-----------------------------------------------------------------------------------------------
0.126E+03 0.829E+02 0.173E+02 0.193E-11 -.320E-12 0.792E-12 -.126E+03 -.829E+02 -.172E+02 0.124E+00 -.573E-01 -.158E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.007057 -0.002048 0.010267
3.83292 1.28107 7.95567 0.017751 -0.006089 0.004478
1.11262 4.07389 1.93561 0.010147 -0.001342 -0.005837
4.31993 5.42593 5.02790 0.007977 0.002618 0.000327
0.85223 1.43849 8.63806 -0.009636 0.008431 -0.007553
2.92065 1.27658 15.01515 0.010735 -0.011385 0.004651
0.12237 3.15142 11.11160 -0.015951 0.003304 -0.005325
2.89346 3.40098 12.69643 -0.008729 -0.002272 -0.011923
0.96677 6.21011 16.45968 0.001219 0.002774 0.013826
4.50328 7.31264 7.52990 0.000529 0.006503 -0.006917
1.39497 10.84162 2.37542 0.004455 0.009458 -0.001515
4.36757 9.95367 2.62605 0.000996 -0.001282 -0.001637
1.68924 6.49663 8.04308 0.015295 0.006809 -0.015052
3.53340 5.55555 14.79668 0.011423 -0.004464 0.003440
0.33126 12.00396 10.64712 -0.001316 -0.001273 -0.006891
4.24043 10.74987 12.90165 -0.000246 0.002630 0.012129
1.65686 12.86531 16.76007 0.004610 0.004802 0.016499
3.93146 14.29032 4.60514 -0.007194 -0.005082 0.008151
1.18060 15.71498 1.43537 -0.016928 -0.017517 0.010114
3.44070 0.21461 3.04010 -0.015200 -0.006833 -0.008418
2.22118 12.63438 8.16578 -0.010857 -0.000586 0.004567
4.26193 12.85070 15.16668 -0.009019 0.019123 0.004937
0.67254 16.10432 10.86574 -0.005866 -0.000367 -0.004073
2.85906 15.24775 13.58517 -0.005871 0.012834 0.000911
5.75460 1.06652 16.09758 -0.001046 0.000313 0.004797
10.74193 0.17394 6.25138 0.006735 0.005909 0.000540
8.00385 3.11762 0.31140 0.005036 0.000183 0.000491
10.72549 4.76768 2.95084 -0.016139 -0.003011 0.000168
6.47281 0.25528 9.14875 0.016052 0.001737 -0.000518
9.42037 1.29906 13.41368 0.007068 0.003991 0.008754
8.15150 2.71605 8.21255 -0.004419 0.003808 0.004220
9.91350 5.04029 9.46397 0.012167 -0.005534 0.002930
7.83043 5.00621 14.71282 0.001214 -0.004073 0.012875
11.83662 4.83326 5.90576 -0.016699 -0.000564 -0.020696
7.50129 7.59224 16.30936 -0.001549 0.001591 0.004844
9.08006 9.75930 2.56888 -0.014054 0.002384 0.001710
7.26414 8.12248 7.72838 -0.007757 -0.018936 -0.001165
9.13793 6.05712 12.28125 0.007435 0.016364 0.004464
8.95490 10.91916 13.93218 0.003596 0.003095 -0.002595
10.31113 14.49507 16.72392 0.000233 0.003509 0.005351
10.73395 12.69937 8.24270 0.000003 -0.007813 0.001228
7.36612 14.80647 3.37751 0.005998 -0.000375 -0.011190
7.00052 12.24426 8.35141 -0.003356 0.004390 0.002463
11.35060 11.81499 15.58957 -0.007450 0.005783 -0.002995
6.87396 14.27066 10.85081 0.004161 -0.000746 -0.001745
9.46110 15.08637 12.35104 0.002198 -0.016992 0.004136
15.44789 0.83299 6.14342 -0.013653 0.010792 -0.013160
13.53561 4.96058 1.75132 -0.005069 -0.004928 0.030719
15.71978 5.29501 4.11045 0.006099 -0.016909 0.011259
11.66894 0.95069 9.15029 -0.001722 0.010581 -0.008914
13.94598 1.11522 15.03053 0.003067 0.006839 0.008921
12.82436 3.77768 9.60114 0.001175 -0.012127 0.018661
14.51354 4.95285 11.90815 -0.010451 0.009047 0.001709
13.15385 6.50892 15.66372 0.004363 -0.006556 0.026661
0.08119 7.83488 5.73328 0.003315 -0.014250 -0.006868
12.06463 9.05265 3.10501 0.002417 0.007083 0.003994
16.41211 10.72125 4.89513 -0.002372 0.002281 -0.002315
14.68789 8.74184 7.79848 0.005229 -0.007968 -0.012774
14.93486 7.62596 13.18031 0.005755 0.004484 -0.008777
12.15644 8.12194 9.37766 0.000963 0.007490 -0.005470
15.04831 10.72275 12.58138 -0.003666 -0.006863 -0.008860
13.10618 11.23573 1.31422 0.011805 0.006779 -0.014804
16.26528 13.33978 6.48978 0.000165 0.009269 -0.006936
13.40682 13.86028 2.82345 0.001757 0.020875 -0.002249
16.00154 15.24176 3.95945 0.005631 0.003372 0.001669
13.70811 12.35990 7.63061 0.001557 -0.005091 -0.000449
15.87990 12.47851 15.01435 0.013223 -0.003765 0.005104
12.18322 15.32133 11.05256 0.014270 -0.001076 -0.000390
13.83208 14.59707 15.03286 -0.006023 0.008726 -0.003249
0.14487 16.63089 0.58013 -0.001947 0.010929 -0.023665
4.55662 2.69257 7.46745 0.002918 0.004080 -0.000198
4.78562 6.10609 6.45334 0.001537 -0.000669 -0.002717
3.06407 6.27450 4.38238 0.002323 0.008934 -0.003329
2.47839 1.68555 8.76467 -0.017005 0.003748 0.012672
0.51970 16.66878 9.30122 0.001676 -0.002571 0.012200
2.91152 2.00886 13.56329 0.000225 0.001887 -0.004166
0.11358 2.60952 9.56291 0.002428 0.000008 0.010529
2.65319 4.62943 13.75228 0.002386 -0.003268 -0.016227
1.62079 3.41540 11.65728 -0.000843 0.004167 0.002747
1.58813 1.69058 15.85969 -0.001216 -0.002756 -0.003685
0.94371 5.55873 1.20523 0.007769 0.004775 -0.009183
2.96213 10.84944 2.75109 -0.003501 -0.000918 0.001530
3.23349 6.92948 8.47424 0.000932 -0.005152 0.008654
1.36737 7.16712 6.53129 -0.032138 0.022647 -0.014212
4.58977 11.47188 14.33671 -0.001453 -0.000189 0.002411
5.45166 9.71432 12.46886 0.004004 -0.001477 -0.000766
2.49292 6.25912 15.84120 -0.016306 0.015036 0.006399
1.08861 11.79215 1.08262 0.001529 0.014124 -0.009229
4.21196 15.55973 3.57871 0.002414 -0.001123 0.000902
1.55126 14.35705 0.63959 -0.007042 -0.004409 -0.002166
3.56661 0.25204 6.71737 -0.003355 -0.011183 -0.008592
2.46399 0.81665 4.25725 0.002029 0.013096 0.007142
2.55388 16.56746 1.70967 0.005820 0.006243 0.010882
3.51157 13.85341 14.11565 0.011366 -0.016029 0.011354
2.95846 16.34365 14.81306 -0.000044 0.014150 -0.001434
5.58376 13.98789 11.82897 0.003573 -0.007685 0.000781
3.67248 15.78692 12.28213 -0.000864 0.000348 -0.001623
3.20222 12.51554 16.38853 -0.010571 0.000313 0.001120
0.77118 12.77684 15.39066 -0.001837 -0.002244 0.000418
5.75383 0.13971 0.72040 0.008725 -0.006803 0.008510
6.75899 2.31862 16.36382 0.006318 0.004584 -0.000276
11.29978 4.35362 4.42721 -0.013139 0.010906 -0.003762
11.97197 5.37553 2.05651 -0.011608 0.019985 -0.002236
9.41608 15.97090 6.78705 -0.015482 -0.001065 0.008793
4.86642 0.56334 8.97853 -0.001088 -0.002722 0.005510
6.69025 15.77023 10.27270 -0.003919 0.012927 -0.014606
9.66513 5.08029 11.07648 -0.005128 0.005213 -0.003378
11.39921 4.41961 9.18973 -0.016216 0.006240 0.011766
8.77240 4.12565 8.76746 -0.024160 -0.006554 -0.009591
4.24655 1.72773 15.88838 -0.015152 0.002118 -0.015923
8.46245 4.31886 16.06299 -0.007222 -0.003165 0.003357
7.29395 6.50649 15.06643 0.005498 0.000760 -0.002938
10.50172 8.92990 2.63593 0.015410 0.002336 0.002750
9.30412 11.22138 1.83815 -0.007661 -0.003471 -0.010154
5.86239 7.54165 8.41708 -0.005497 -0.005448 -0.013295
7.15316 2.99445 6.94231 0.008748 -0.002779 -0.003443
8.36538 8.48348 8.91242 0.005357 0.006931 -0.002700
10.27729 10.78611 14.92365 0.007623 -0.002658 0.001147
9.35242 11.52773 12.45312 0.005339 -0.007252 0.002111
9.04637 5.11016 13.62462 0.008704 0.012834 -0.004775
4.64003 4.66715 15.61882 0.003009 0.015330 -0.008676
8.93738 15.34533 16.31488 0.001849 -0.006211 -0.003407
12.94207 13.05536 4.16975 -0.009986 -0.001755 0.004704
7.33426 15.53490 1.84363 0.002762 -0.002355 -0.013830
9.84124 14.02770 8.51628 -0.010006 0.016369 -0.006432
6.97781 13.12663 6.96521 0.003859 0.001798 -0.016483
5.69665 11.24024 8.50397 -0.013281 -0.020603 -0.006159
12.76759 11.82766 14.80806 0.007219 -0.003937 0.002552
6.94270 13.14184 9.70525 0.000532 0.006395 0.024468
9.03582 16.65772 12.48328 -0.003195 -0.001286 0.000273
10.63475 14.85724 11.25639 0.003920 0.003011 0.007311
8.19805 14.18449 11.79877 0.000306 -0.009383 0.001302
10.61634 13.27412 15.66762 0.002405 0.000815 -0.003680
12.21932 14.89702 2.35897 -0.005947 -0.014278 0.001115
13.64818 3.37730 1.31729 0.013844 -0.023601 -0.026061
14.40040 5.19000 3.13137 0.017689 0.020950 -0.008187
11.49956 0.91442 7.52979 0.001267 -0.008867 0.021403
12.30822 16.22544 9.69265 -0.004724 -0.010333 0.011458
13.95596 1.46586 13.38653 -0.001084 -0.001728 -0.005097
12.70512 2.14615 9.59845 -0.007713 0.004940 0.000383
14.37626 6.58478 12.00209 -0.008260 -0.018778 0.000069
15.92110 4.53445 11.13660 0.014674 -0.020491 -0.005707
13.26488 4.29392 11.09382 -0.016941 0.003630 -0.010790
12.52463 1.56868 15.66494 -0.006260 0.000134 -0.011522
10.00809 0.80618 14.89132 0.004224 0.002504 -0.001386
0.51687 9.39304 5.43883 -0.003671 -0.019978 0.008393
16.36510 11.72728 6.16919 -0.006385 0.003087 0.002920
0.52851 11.41118 3.64918 -0.002148 0.002629 -0.002157
15.46211 7.75539 6.72961 0.024690 0.009768 -0.013474
10.85182 6.04718 6.41183 -0.028412 0.002651 -0.004789
13.93657 4.25834 8.49388 0.018851 0.003951 0.008183
14.55020 9.18238 12.78604 -0.005719 0.004987 0.009116
13.62188 7.86076 8.66693 0.012878 0.008907 0.006202
15.84631 11.26093 13.91232 0.003849 0.011989 0.030731
16.06046 10.80115 11.30716 0.009388 0.000138 -0.020199
13.68443 11.61902 12.35409 -0.005534 0.007425 0.000989
14.21299 7.23730 14.58154 -0.014150 0.004751 0.005354
12.59478 10.60236 2.75910 -0.019910 -0.026347 0.016193
16.33311 14.09348 5.04522 -0.000018 -0.006202 0.016984
13.70279 12.72466 1.66925 -0.001506 -0.011227 -0.001415
15.83797 16.66919 4.72578 -0.000994 -0.001685 0.010994
0.57043 15.38769 2.91548 -0.008136 0.004377 -0.008277
14.70867 14.80252 3.08115 -0.000388 -0.004882 -0.002515
14.78675 13.51757 7.19587 0.003681 0.003130 -0.001956
12.39022 13.04755 8.35857 0.008266 -0.002213 -0.005319
11.08121 8.26063 8.10590 0.000235 0.008233 -0.009836
15.17722 13.83353 14.41857 -0.009094 -0.004967 -0.003439
13.09272 13.95203 10.84791 -0.001496 0.007723 0.018551
14.19243 16.18433 15.19924 -0.002708 -0.007574 -0.007789
12.55580 16.13025 12.39866 -0.015762 -0.026019 -0.011443
11.73669 11.36871 0.37379 0.011242 -0.010817 0.019931
2.92662 3.62234 1.92266 -0.003443 -0.001081 -0.005445
5.72145 5.27193 3.83901 -0.004849 -0.004712 -0.004274
0.40138 1.47147 6.83875 0.001570 -0.007972 -0.002728
4.44524 3.53772 11.70274 -0.016686 0.002142 0.005469
15.38249 1.96230 15.84131 0.014063 -0.010634 0.003959
4.00670 8.37445 1.69086 -0.011608 0.001613 -0.009951
0.33443 7.95186 16.59227 -0.000440 -0.010917 0.009380
4.87410 9.54714 4.37061 -0.003432 -0.006183 0.001955
5.58270 11.08246 1.78555 -0.011935 -0.005215 -0.002278
1.61634 4.67733 7.74900 0.006944 0.007719 -0.007825
4.38606 6.86085 13.79607 0.004475 -0.003463 0.002127
0.62270 7.07746 9.43582 0.008926 -0.010082 -0.004699
2.57257 9.95558 13.01136 0.001575 -0.011310 -0.001235
0.09774 7.47379 13.21522 0.004125 -0.000309 -0.006544
3.02280 11.73659 6.71440 -0.003917 -0.003604 -0.012574
0.95058 13.90270 7.57779 -0.011454 -0.006608 0.002125
1.38226 11.34276 9.27060 -0.007276 0.005088 0.003609
3.52928 13.58177 9.11048 0.000443 0.005057 0.001797
10.15532 1.35904 4.94919 -0.006490 0.000691 -0.009019
9.33247 5.97591 3.08768 0.012393 -0.024364 -0.019119
10.70663 2.36579 12.64924 -0.006694 0.000496 -0.000665
7.34557 1.81116 9.63363 -0.005890 -0.015287 -0.009886
6.22895 0.09171 14.60773 -0.000344 0.000125 -0.002525
8.39496 10.02405 4.26850 0.000142 0.010913 0.006708
10.44406 11.92654 6.57622 -0.000408 -0.001467 -0.014358
7.94654 6.92356 6.51437 -0.003226 0.000851 -0.008073
7.98745 9.20253 10.11209 -0.003502 0.003868 0.007168
10.29429 7.46549 12.60851 -0.010998 -0.005490 -0.001653
12.11723 9.63925 10.43148 0.005533 -0.020244 -0.009887
6.78950 0.15531 1.67731 -0.001969 0.002719 -0.004685
6.51273 9.11197 15.89129 0.012081 -0.001606 -0.008159
9.00938 14.04961 3.73660 0.004737 -0.008001 0.009403
11.88642 15.57549 5.57318 -0.009599 0.004312 0.017558
5.82487 13.54096 15.85684 -0.008058 -0.007670 -0.006725
13.06167 2.26309 1.98968 0.009557 0.012435 -0.000274
14.28990 2.18047 5.60084 0.002237 0.014221 -0.004835
16.36889 7.05349 4.10830 0.027223 0.001084 0.021725
0.41804 4.11399 3.66982 -0.000444 -0.003972 0.015486
14.67697 16.50317 7.48679 -0.001811 0.008903 -0.005718
14.21263 5.96878 0.35715 -0.003853 -0.004939 -0.007471
11.88175 7.78303 16.14273 0.022382 -0.023224 -0.020030
12.31046 8.72484 4.89623 -0.011685 -0.011515 0.012876
12.30589 5.03137 14.90205 0.015666 0.029397 0.000264
15.65856 15.84200 11.55284 0.011809 -0.004850 0.009601
14.38085 10.10463 0.59568 -0.009902 0.010700 -0.002722
3.82309 4.04533 5.37730 0.004494 -0.000603 0.004343
1.42624 0.44842 11.64261 0.002184 0.001507 0.003342
10.26286 3.50309 2.30756 0.010500 0.015414 0.006887
6.95876 16.38455 7.84201 -0.008258 0.004543 0.005223
6.74109 4.20573 14.13117 0.005727 0.002435 -0.004220
8.95468 7.89784 16.42455 -0.004649 -0.001602 -0.000423
6.88384 9.39619 7.03778 -0.002001 0.017540 -0.005949
6.30953 13.75772 3.42656 -0.013088 -0.005722 -0.004586
8.25476 11.48087 8.30228 0.010098 -0.011260 -0.005789
9.82373 14.52353 13.65970 0.000119 0.011015 -0.000226
14.56261 4.36974 13.26326 0.000292 0.005495 0.000483
15.67766 9.36764 8.70690 -0.004748 -0.000271 -0.007172
4.09312 3.25791 6.81513 -0.002734 0.004816 -0.002020
4.42511 15.19744 12.01306 -0.002851 0.002808 -0.001489
8.57198 16.42764 6.95929 0.012675 -0.009484 0.001937
10.12062 11.29991 1.29595 -0.004633 -0.004197 0.003272
6.17951 2.93484 7.12170 -0.009694 0.001114 -0.004458
4.46218 3.73631 15.85932 -0.003429 -0.009445 -0.001425
12.78264 12.10385 3.98350 -0.005246 -0.004315 0.004168
9.66477 14.70674 7.80880 0.001046 0.001838 0.012334
12.88044 11.77241 13.81898 0.003691 0.000498 -0.004867
14.81033 1.73899 13.00323 -0.007571 0.002262 0.004474
11.11657 6.77034 7.02815 -0.001292 -0.009287 0.013147
14.85975 4.02847 8.70153 -0.017169 0.015270 -0.007031
0.19113 16.56489 14.79108 0.001974 0.002194 0.000275
16.14167 2.14663 11.98543 0.001026 0.008861 -0.004626
0.16383 5.32557 15.56428 0.013414 0.006304 -0.004435
0.92177 9.47908 2.07218 -0.001310 -0.003454 0.003986
16.08281 13.05732 10.14193 -0.000958 -0.007964 0.004326
4.27498 11.77922 11.81434 -0.002829 0.005140 -0.002901
2.56639 14.41624 5.17186 0.000298 0.000355 0.005534
1.51937 0.56904 4.22612 -0.007708 -0.002650 -0.005224
1.43561 14.83728 10.78397 -0.001513 0.005950 -0.000245
9.15155 2.19840 0.51692 -0.004779 -0.002935 0.002180
9.26747 1.91780 7.67180 -0.003444 0.007332 0.000059
7.03836 6.94722 0.81247 0.004634 0.003365 0.003066
8.15621 8.91364 1.76115 -0.006558 -0.000788 0.000991
7.75894 6.52986 11.94085 0.001959 -0.003003 -0.000876
8.49518 9.52748 13.73929 -0.002143 -0.003913 -0.003846
11.42150 15.47572 16.60138 -0.004737 -0.003466 -0.000866
8.25733 15.30109 0.27288 -0.000321 0.003157 0.004533
7.03245 15.89209 4.34733 -0.002931 0.009130 0.007739
10.35667 1.18382 9.78894 0.008610 -0.005455 0.003918
15.20571 12.10148 16.25400 0.008809 0.008638 0.000452
12.69303 14.42338 14.12102 0.001702 -0.001602 0.013429
3.51583 4.51886 1.68360 0.010264 -0.002730 -0.009788
5.40976 4.74110 2.92941 0.001298 0.000557 0.003093
5.33400 3.55649 12.35070 -0.000576 0.001883 -0.004168
0.05399 8.15940 0.86843 0.005970 0.002017 -0.011985
6.58925 10.65566 1.70894 0.003542 -0.003914 -0.001821
0.57005 4.36162 7.64795 -0.011160 0.001357 -0.003534
5.20226 6.42152 13.20609 0.007754 0.002782 -0.006843
0.68589 8.16387 9.58137 0.000139 0.005306 0.001326
0.48365 7.72711 12.21806 -0.003339 -0.002818 0.000521
2.39681 11.71697 5.81359 0.005564 0.003480 0.002385
4.03386 14.29076 8.43494 0.006860 0.001597 0.003476
9.34897 2.02041 5.29493 0.001083 -0.005703 -0.000673
8.49397 5.47562 3.59086 0.000037 0.008363 -0.006328
6.22608 0.72255 13.70890 -0.002002 -0.003363 0.001848
10.72004 10.86199 6.60061 -0.002405 -0.004098 -0.000738
11.09203 9.96773 10.64960 -0.010795 0.012182 0.006026
7.61374 0.81535 1.35582 0.000975 -0.002915 0.004286
6.93115 10.00061 16.37996 0.000548 0.000719 0.004096
12.23421 14.88494 6.35160 0.003914 -0.003004 0.002659
6.35477 12.78591 16.45189 0.004816 0.002821 0.005773
15.36737 15.78327 7.93179 -0.000280 -0.002564 0.007997
11.22044 7.38649 0.16137 0.003053 -0.006110 0.008278
11.40751 4.79443 15.49176 -0.004914 -0.005291 0.014405
15.05176 0.05425 11.34745 -0.003056 -0.003373 -0.003602
14.21107 9.09096 0.98081 0.005451 -0.000508 0.008268
3.14591 2.85303 1.17081 0.008925 0.010457 0.001961
6.12179 6.25050 3.53978 0.004097 -0.000930 0.001680
4.44926 4.44131 11.07572 0.000105 -0.003258 -0.001950
16.12631 8.10982 15.97014 0.004905 0.002097 -0.003191
5.22684 11.30738 0.77403 -0.000361 0.000162 0.006798
2.13106 4.42064 6.81221 -0.003620 0.005857 -0.000848
4.80291 7.64267 14.44211 0.005235 0.002018 0.001514
16.24926 6.78758 9.33671 -0.005190 0.003819 -0.000054
0.42700 6.45340 13.45558 0.001623 -0.011000 0.001541
3.23740 10.69223 6.98217 -0.000966 0.000122 -0.003715
4.27740 12.88509 9.50407 0.004868 -0.004276 0.004423
10.96260 1.99529 4.56594 -0.011126 -0.000166 0.009398
8.99040 6.32082 2.10204 -0.001541 -0.009729 0.010734
5.52834 15.94704 14.44235 0.001846 -0.006462 -0.002049
11.02338 12.42373 5.78528 -0.000505 -0.000439 0.005015
12.62768 10.48301 9.94821 0.014316 0.011561 -0.011191
6.38734 0.51386 2.63837 -0.010254 0.010525 0.010322
6.54204 9.29186 14.80904 -0.000113 -0.002979 0.011564
11.38502 14.98504 4.80180 -0.006225 -0.007441 -0.008025
5.62623 14.40508 16.50571 0.003791 -0.005292 0.002252
13.75732 15.98499 7.21584 0.001351 0.006862 -0.001349
11.26200 8.05903 15.28043 -0.000945 0.000521 -0.003103
12.93066 4.13025 14.89374 -0.000413 0.003765 0.007441
15.16718 14.98752 11.07154 -0.001424 0.001740 0.000901
14.34737 10.06615 16.26445 0.000876 -0.001612 0.010820
3.24282 3.24643 2.90482 0.011794 0.008943 -0.017784
6.52376 4.69061 4.31768 0.005626 -0.000369 0.002377
4.51394 2.65887 11.04487 0.001879 0.007546 0.000263
1.10319 8.67993 16.29833 0.001403 0.008945 -0.003016
5.65404 12.03241 2.33380 0.004169 0.002445 0.006009
2.07937 4.11332 8.56570 0.001593 -0.012012 0.006004
3.64479 7.29846 13.11214 0.002143 0.002895 -0.003742
1.00954 6.58799 10.34267 -0.005772 0.003132 0.005070
0.54710 8.16830 13.93312 0.011414 -0.002419 0.007853
3.98571 12.20113 6.45637 0.006011 -0.001776 -0.007679
3.11251 14.16767 9.94006 -0.001991 -0.006137 -0.002794
9.76835 0.75840 4.10993 0.004031 0.013540 -0.001081
9.62258 6.84909 3.68317 -0.008128 -0.012800 0.002548
7.22853 16.33514 14.72901 0.001060 -0.003016 0.002285
9.37943 12.00168 6.32384 0.000907 0.001429 0.001106
12.61571 9.45568 11.38989 0.009108 -0.012803 0.006330
5.46324 9.02547 16.19897 0.003147 0.004730 0.004622
12.76906 16.03707 5.11108 0.003201 -0.000956 -0.001886
6.49319 13.85185 15.04271 0.004965 -0.000757 0.005390
14.43380 0.54922 8.27921 -0.001719 0.003224 0.006149
12.33643 8.70532 16.51878 0.000021 -0.004620 -0.002674
11.97110 5.23125 13.87515 0.003715 -0.000432 0.004613
15.67690 15.65695 12.63490 -0.002584 0.000693 -0.002404
15.38576 10.42343 0.89983 -0.005611 -0.004528 0.001442
7.52909 3.69183 1.59783 -0.002205 -0.003061 0.008333
8.13726 2.02980 13.59138 -0.003870 0.000472 0.000323
12.84944 8.10083 2.28080 -0.008212 0.004302 -0.001570
13.96714 9.75821 7.00548 0.002455 -0.004335 -0.003946
1.15340 0.76346 6.44811 0.000495 -0.004148 -0.008132
15.67247 2.85907 15.26896 -0.000682 0.001758 -0.002179
3.31833 7.73773 2.26650 -0.003572 -0.005691 -0.003918
5.69649 8.81925 4.40131 -0.000139 -0.006638 -0.002372
2.29848 9.42643 12.08805 -0.000118 -0.000526 0.000506
0.52224 14.38566 8.46659 0.003643 -0.001149 0.007553
0.74554 10.72427 8.61553 0.000493 -0.002681 -0.001279
10.31060 2.83886 11.74292 -0.001300 0.000242 -0.003893
8.14112 1.56071 10.35471 -0.003711 0.004372 -0.001555
8.03959 9.07366 4.68834 0.002971 -0.000447 -0.000078
7.28109 6.91368 5.63901 -0.001437 0.005126 0.010636
10.21127 8.25317 11.85018 0.014166 -0.006118 -0.000755
9.15031 13.10274 3.19814 -0.000066 -0.005453 -0.008610
12.49259 15.60221 1.74849 0.000115 0.011604 0.009164
14.14067 2.91978 6.40052 0.000684 -0.007858 -0.014666
15.57275 7.69575 3.68987 -0.005198 -0.003800 -0.009889
1.23679 4.35241 4.37135 -0.001738 -0.010251 -0.010838
15.03456 5.36735 16.69671 0.001966 0.001300 0.002343
11.77940 7.80895 5.18894 -0.000865 0.006210 0.001786
0.66656 2.44918 6.41000 -0.001691 -0.001536 -0.007146
15.07801 2.32753 0.07100 0.001496 0.003296 0.000049
4.92801 7.79372 1.53140 -0.000829 -0.006721 -0.001616
4.01234 9.10862 4.88922 0.003050 -0.008061 -0.002538
2.55556 9.23482 13.84103 -0.001628 -0.000341 0.004081
1.51752 14.69032 7.05672 0.002537 0.008598 -0.004460
2.16885 10.68534 9.67889 -0.003758 -0.005928 -0.001772
10.97078 3.17521 13.34201 -0.000165 0.001961 0.010049
6.63628 2.47948 10.14765 0.000801 0.000815 0.002651
9.17301 10.41800 4.93426 -0.000353 0.003154 -0.008818
7.97163 5.90458 6.92457 0.003182 0.004732 -0.002177
10.04522 7.91594 13.57882 0.009239 -0.001085 -0.012913
9.83727 14.72283 3.48163 0.003332 0.000195 -0.004549
12.11925 1.98572 1.49525 0.006054 -0.014187 -0.000714
14.64683 2.70151 4.70382 -0.004054 -0.012167 0.015983
0.54979 7.14141 3.42721 0.001585 -0.005207 -0.011656
0.09390 3.08371 3.89619 0.013350 0.005436 -0.001164
14.68232 6.86127 0.79953 -0.004146 0.002695 -0.003276
13.37940 8.57059 5.09853 -0.015051 -0.004192 -0.002307
10.09505 13.91875 1.29653 -0.002797 0.002388 -0.003867
13.76079 1.41319 1.92601 0.002459 -0.005529 0.010821
11.64304 1.23482 15.35502 0.000289 -0.002307 0.002870
15.27634 4.96922 5.49496 0.010964 0.008448 -0.003487
13.30779 1.74470 5.36883 0.011734 0.013388 0.000467
15.04203 10.36726 4.45742 -0.002163 -0.002525 0.006787
11.95760 9.54358 5.53609 -0.005489 -0.012092 -0.006349
1.17049 12.59161 11.73305 -0.010492 -0.008632 0.006851
1.80473 10.71471 13.21804 -0.005891 -0.000425 0.003002
9.78640 6.37701 8.90410 -0.000565 0.023845 -0.003668
11.61757 1.81161 12.40287 0.006685 -0.003640 0.000702
12.87277 2.47272 3.05391 0.006485 0.006453 -0.002812
9.51374 0.13531 15.42532 0.001097 0.000608 -0.002787
5.35207 8.77981 12.72301 0.003949 0.001705 0.001281
7.00485 9.68119 10.00446 -0.006011 0.005743 0.009317
8.95568 12.38319 12.18756 0.000373 0.001954 -0.003027
5.65222 10.52958 7.83805 -0.000371 0.002791 0.002532
8.74274 9.97127 10.32021 -0.002265 -0.002311 -0.003786
7.93572 8.49907 10.95239 -0.004213 -0.011563 -0.004435
7.93120 11.77788 14.58300 -0.006254 0.001418 0.004699
11.33761 7.12325 12.63679 0.008664 0.008471 -0.003921
4.19336 8.57367 6.82722 0.001598 0.002278 0.007481
3.55726 8.55983 0.70406 0.002392 0.001072 0.003227
11.70238 3.61834 6.73692 -0.004967 -0.019435 0.018861
8.95800 7.16863 6.17398 -0.003135 0.000655 -0.002444
10.44859 11.79240 9.37799 -0.000371 -0.009392 0.005601
9.03978 13.85325 4.81895 -0.004825 -0.003795 -0.002933
13.23066 5.32174 5.81876 0.040626 0.007107 -0.002437
7.55787 10.73474 4.26952 0.000785 0.002262 -0.008144
5.18707 10.44098 4.92849 -0.007397 -0.005963 -0.001098
4.06756 13.01071 3.87271 0.001719 0.006897 -0.002477
4.43709 1.25574 2.78477 0.014854 0.012607 0.000566
3.17162 0.56031 5.86433 -0.004704 0.006126 -0.004289
14.34107 11.49482 8.66460 0.004863 0.005888 -0.012882
10.13731 8.39947 8.37479 0.001492 -0.002084 -0.003516
4.92541 14.35719 5.71973 -0.002443 0.000195 -0.006771
6.16055 13.57967 6.68414 -0.000902 0.005327 -0.003095
11.87770 6.89831 10.16481 0.001881 -0.001149 0.009542
13.62472 12.46220 11.83616 0.000144 -0.005880 0.003241
13.25198 11.60910 6.44316 -0.000732 0.000140 -0.000839
12.89575 13.56078 9.95508 0.000498 -0.008061 -0.014462
0.29725 3.09106 1.16755 0.012666 0.008123 -0.003132
2.42827 6.60199 5.05893 -0.000645 0.004126 0.002269
1.42881 15.02849 13.28670 0.002685 -0.001294 0.000586
5.14348 13.11205 11.79278 -0.004411 0.002840 0.003077
13.57679 14.08317 16.39762 0.002264 0.003905 -0.008005
13.20817 0.18009 12.53659 0.012055 0.010285 0.000406
-----------------------------------------------------------------------------------
total drift: 0.088363 -0.000075 -0.073001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1362852525 eV
energy without entropy= -2429.1633634910 energy(sigma->0) = -2429.14531133
d Force = 0.5824104E-03[ 0.323E-03, 0.842E-03] d Energy = 0.3061883E-02-0.248E-02
d Force = 0.4981301E+00[ 0.498E+00, 0.499E+00] d Ewald = 0.4981302E+00-0.108E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1436124E-02 (-0.6061981E-01)
number of electron 1276.0000566 magnetization
augmentation part 63.0232598 magnetization
free energy = -0.242913484929E+04 energy without entropy= -0.242916180741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.3373234E-03 (-0.1949016E-02)
number of electron 1276.0000566 magnetization
augmentation part 63.0267614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
0.7406
free energy = -0.242913451197E+04 energy without entropy= -0.242916417732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.8444365E-03 (-0.5147360E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0238585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
0.9963 0.5278
free energy = -0.242913366753E+04 energy without entropy= -0.242916437843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.8603078E-03 (-0.1154471E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0246337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.2242 0.9669 0.5038
free energy = -0.242913280723E+04 energy without entropy= -0.242916644004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) : 0.1703574E-02 (-0.7458954E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0238020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.3537 0.9395 0.5137 0.1970
free energy = -0.242913110365E+04 energy without entropy= -0.242917424924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6076586E-03 (-0.1304585E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0239095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
2.3493 0.9315 0.5177 0.2615 0.0538
free energy = -0.242913171131E+04 energy without entropy= -0.242917150168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1130679E-04 (-0.8801062E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0238985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
2.3339 0.9068 0.5261 0.3013 0.2580 0.2580
free energy = -0.242913172262E+04 energy without entropy= -0.242917148186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1633351E-03 (-0.3298736E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0240176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
1.7215 2.3316 0.8819 0.7858 0.7858 0.4967 0.3486
free energy = -0.242913188595E+04 energy without entropy= -0.242917029522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1863434E-02 (-0.3324305E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0247869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
2.0370 2.2721 0.8956 0.7509 0.7509 0.5240 0.3529 0.3529
free energy = -0.242913374939E+04 energy without entropy= -0.242916430442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1536092E-02 (-0.4066815E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0241944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
1.8356 2.3180 0.8952 0.8055 0.8055 0.5502 0.3984 0.3984 0.2815
free energy = -0.242913528548E+04 energy without entropy= -0.242916343400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2461839E-03 (-0.9836562E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0241935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
1.9937 2.3015 0.8956 0.7542 0.7542 0.5548 0.4067 0.3788 0.2483 0.2483
free energy = -0.242913553166E+04 energy without entropy= -0.242916347473E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.2400817E-03 (-0.2595422E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0241561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
2.2199 1.4211 1.4211 1.2168 1.2168 1.1135 0.7608 0.5018 0.4328 0.4328
0.2709
free energy = -0.242913577174E+04 energy without entropy= -0.242916337254E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) : 0.2876662E-02 (-0.8583240E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0240505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
1.4043 1.4043 1.9950 1.9950 1.1038 1.1038 0.6215 0.5402 0.5402 0.4455
0.4455 0.2531
free energy = -0.242913289508E+04 energy without entropy= -0.242916673318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1776179E-02 (-0.1542057E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0241378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
2.0887 2.0887 1.2089 1.2089 1.1359 0.9748 0.9748 0.8358 0.7831 0.5284
0.4397 0.4397 0.2604
free energy = -0.242913467126E+04 energy without entropy= -0.242916403001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2530496E-02 (-0.1328772E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0240629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
3.6131 2.3629 2.3629 1.1493 1.1493 0.9124 0.9124 0.8741 0.8741 0.5235
0.5235 0.4381 0.4381 0.2613
free energy = -0.242913720176E+04 energy without entropy= -0.242916402659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.3645700E-02 (-0.3780801E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0241726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.7229 1.8926 1.8926 1.9574 1.0840 1.0840 0.9703 0.9703 0.9893 0.6446
0.6446 0.5126 0.4388 0.4388 0.2611
free energy = -0.242914084746E+04 energy without entropy= -0.242916637244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.1001084E-01 (-0.1027513E-02)
number of electron 1276.0000566 magnetization
augmentation part 63.0241762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.7637 2.2755 2.2755 1.9213 1.1594 1.1594 0.9248 0.9248 0.9895 0.6719
0.6719 0.5151 0.4383 0.4383 0.2615 0.2326
free energy = -0.242913083662E+04 energy without entropy= -0.242917021296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.5257851E-02 (-0.2500569E-02)
number of electron 1276.0000566 magnetization
augmentation part 63.0212453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.5451 2.5451 2.4904 1.1644 1.1644 1.5106 0.9171 0.9171 0.9929 0.6619
0.6619 0.5141 0.4377 0.4377 0.2630 0.2559 0.1963
free energy = -0.242912557877E+04 energy without entropy= -0.242919989738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3466814E-02 (-0.8263579E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0228595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
2.9211 2.3785 2.3785 1.9310 1.1695 1.1695 0.8682 0.8682 0.9411 0.6577
0.6577 0.5200 0.4426 0.4426 0.2611 0.3195 0.3195 0.1959
free energy = -0.242912904558E+04 energy without entropy= -0.242918612049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 20) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.4797157E-02 (-0.7962745E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0213648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
2.5253 2.5253 2.6722 1.1749 1.1749 1.5314 0.8761 0.8761 0.9299 0.6285
0.6285 0.5232 0.4442 0.4442 0.3413 0.2928 0.2928 0.2624 0.2572
free energy = -0.242912424842E+04 energy without entropy= -0.242920842276E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 21) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.3617028E-02 (-0.1306290E-03)
number of electron 1276.0000566 magnetization
augmentation part 63.0223571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
2.5397 2.5397 2.6639 1.1706 1.1706 1.5463 0.8616 0.8616 0.9189 0.6275
0.6275 0.5273 0.4477 0.4477 0.3063 0.3063 0.2613 0.2436 0.2254 0.2254
free energy = -0.242912786545E+04 energy without entropy= -0.242919216293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2779660E-04 (-0.2063328E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0224094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
2.5703 2.5703 2.6390 1.5613 1.1649 1.1649 0.8518 0.8518 0.9055 0.6556
0.6556 0.5247 0.4442 0.4442 0.3203 0.3203 0.3425 0.3425 0.2606 0.2754
0.1191
free energy = -0.242912789325E+04 energy without entropy= -0.242919288047E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 23) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.4141878E-03 (-0.1567172E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0225917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
3.2959 3.2959 2.6063 1.1569 1.1569 1.3602 0.7911 0.7911 0.9082 0.8458
0.8458 0.4564 0.4564 0.5754 0.5754 0.4944 0.4944 0.4278 0.4278 0.2609
0.3559 0.1723
free energy = -0.242912830744E+04 energy without entropy= -0.242919076693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 24) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3473194E-03 (-0.7138022E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0229263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
3.6953 3.6953 2.6209 1.7262 1.1529 1.1529 0.9531 0.9531 0.9995 0.9995
0.4782 0.4782 0.8823 0.6769 0.4857 0.4857 0.5422 0.5422 0.4354 0.4354
0.2609 0.3404 0.1705
free energy = -0.242912865475E+04 energy without entropy= -0.242918939085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 25) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) : 0.2056799E-02 (-0.2678096E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0221798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
3.8179 3.8179 2.6290 1.7828 1.1519 1.1519 0.9510 0.9510 1.0140 1.0140
0.4810 0.4810 0.8878 0.4682 0.4682 0.6073 0.5633 0.5633 0.4379 0.4379
0.3352 0.2609 0.2419 0.1709
free energy = -0.242912659796E+04 energy without entropy= -0.242920084347E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.4199523E-04 (-0.4001696E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0221909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
3.8908 3.8908 2.6194 1.7683 1.1524 1.1524 0.9599 0.9599 1.0152 1.0152
0.8834 0.4814 0.4814 0.6131 0.6131 0.4612 0.4612 0.5412 0.4391 0.4391
0.2609 0.3178 0.3178 0.1707 0.0057
free energy = -0.242912655596E+04 energy without entropy= -0.242920082531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 27) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) : 0.8973092E-04 (-0.6089193E-06)
number of electron 1276.0000566 magnetization
augmentation part 63.0221720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
3.8658 3.8658 2.6021 1.8123 1.1541 1.1541 1.0504 1.0504 0.9643 0.9643
0.8756 0.4756 0.4756 0.4320 0.7242 0.4702 0.4702 0.5792 0.5443 0.4372
0.4372 0.2609 0.3665 0.3665 0.1706 0.0283
free energy = -0.242912646623E+04 energy without entropy= -0.242920128069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 28) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.3077312E-03 (-0.8911240E-06)
number of electron 1276.0000566 magnetization
augmentation part 63.0223038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
3.5901 3.5901 2.7717 2.1455 2.0103 1.1605 1.1605 1.1075 1.1075 0.9630
0.9630 0.4821 0.4821 0.8711 0.7262 0.7262 0.4764 0.4764 0.5357 0.5357
0.4338 0.4338 0.4500 0.2609 0.3513 0.0275 0.1706
free energy = -0.242912677396E+04 energy without entropy= -0.242919962659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 29) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1335210E-02 (-0.8042016E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0234297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
3.6495 3.6495 2.7245 1.8698 1.9409 1.1603 1.1603 1.0928 1.0928 0.9659
0.9659 0.4820 0.4820 0.8625 0.7598 0.7598 0.4766 0.4766 0.5377 0.5377
0.4340 0.4340 0.4472 0.2609 0.3515 0.2647 0.1706 0.0275
free energy = -0.242912810917E+04 energy without entropy= -0.242919168464E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 30) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6673653E-03 (-0.4285998E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0233003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
3.6548 3.6548 2.7130 1.9676 1.9212 1.1602 1.1602 1.1009 1.1009 0.9648
0.9648 0.4820 0.4820 0.8757 0.7435 0.7435 0.4760 0.4760 0.5380 0.5380
0.4339 0.4339 0.4527 0.3513 0.2609 0.2205 0.2205 0.0275 0.1706
free energy = -0.242912877654E+04 energy without entropy= -0.242918868958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 31) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.3017526E-04 (-0.6837430E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0233486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
3.5871 3.5871 2.7071 2.1412 1.9705 1.1602 1.1602 1.1100 1.1100 0.9612
0.9612 0.4821 0.4821 0.8653 0.7315 0.7315 0.4756 0.4756 0.5448 0.5448
0.4338 0.4338 0.4547 0.3513 0.2609 0.3045 0.3045 0.1706 0.0349 0.0275
free energy = -0.242912880671E+04 energy without entropy= -0.242918877128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 32) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) : 0.8170103E-04 (-0.4632877E-06)
number of electron 1276.0000566 magnetization
augmentation part 63.0233069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
3.6989 3.6989 2.7411 1.6608 1.6608 2.1265 1.1634 1.1634 0.9720 0.9720
1.0135 1.0135 0.4826 0.4826 0.8295 0.7259 0.7259 0.5215 0.5215 0.4647
0.4647 0.6030 0.5344 0.4337 0.4337 0.4530 0.2609 0.3513 0.1706 0.0625
0.0275
free energy = -0.242912872501E+04 energy without entropy= -0.242918926179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 33) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8373507E-04 (-0.1679952E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0234097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
3.6593 3.6593 2.7319 2.1517 1.3976 1.1612 1.1612 0.8624 0.8624 0.9748
0.9748 1.0063 1.0063 0.4827 0.4827 0.7732 0.7732 0.6642 0.6642 0.5170
0.5170 0.4763 0.4763 0.5293 0.4337 0.4337 0.4548 0.3513 0.2609 0.1706
0.0621 0.0275
free energy = -0.242912880875E+04 energy without entropy= -0.242918919062E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 34) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) : 0.2011636E-04 (-0.2462982E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0233380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
4.0315 4.0315 2.7153 1.9948 1.9948 1.9365 1.1644 1.1644 0.9693 0.9693
1.0304 1.0304 0.4826 0.4826 0.5256 0.8735 0.7208 0.7208 0.6972 0.6972
0.4733 0.4733 0.5414 0.5414 0.5144 0.4339 0.4339 0.4392 0.2609 0.3515
0.1706 0.0621 0.0275
free energy = -0.242912878863E+04 energy without entropy= -0.242918915486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 35) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1829140E-03 (-0.4161077E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0233086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
4.0242 4.0242 2.6640 2.0680 2.0680 1.8872 1.1638 1.1638 0.8575 1.0624
1.0624 0.9533 0.9533 0.4826 0.4826 0.8703 0.7292 0.7292 0.6424 0.6424
0.4735 0.4735 0.6027 0.5205 0.5205 0.5250 0.4341 0.4341 0.4573 0.2609
0.3513 0.1706 0.0621 0.0275
free energy = -0.242912897154E+04 energy without entropy= -0.242918959958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 36) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.8402247E-04 (-0.5229803E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0232892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
4.7137 4.7137 2.6351 2.1609 2.1609 1.9079 1.1629 1.1629 1.0820 1.0421
1.0421 0.9268 0.9268 0.8471 0.8471 0.4826 0.4826 0.9076 0.6830 0.6830
0.6490 0.6490 0.4743 0.4743 0.5564 0.5564 0.5157 0.4339 0.4339 0.4444
0.2609 0.3514 0.1706 0.0621 0.0275
free energy = -0.242912905557E+04 energy without entropy= -0.242918914796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 37) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3571632E-03 (-0.2246387E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0232194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
5.2365 5.2365 2.6206 2.1632 2.1632 2.1120 1.3174 1.1625 1.1625 0.9410
0.9410 0.9907 0.9907 0.4826 0.4826 0.9826 0.9826 0.8335 0.8335 0.9071
0.6405 0.6405 0.4740 0.4740 0.5600 0.5600 0.4340 0.4340 0.5266 0.5021
0.4472 0.2609 0.3514 0.1706 0.0621 0.0275
free energy = -0.242912941273E+04 energy without entropy= -0.242918899120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 38) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.7331896E-03 (-0.5537828E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0235699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
5.3531 5.3531 2.6454 2.1741 2.1741 2.2484 1.5292 1.1623 1.1623 1.0369
1.0369 1.0066 1.0066 0.4826 0.4826 0.9565 0.9565 0.8048 0.8048 0.9020
0.7248 0.7248 0.4740 0.4740 0.5762 0.5762 0.5506 0.5506 0.4339 0.4339
0.5107 0.4465 0.2609 0.3514 0.1706 0.0621 0.0275
free energy = -0.242913014592E+04 energy without entropy= -0.242918479193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 39) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2359945E-03 (-0.1227906E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0237750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
5.3553 5.3553 2.6455 2.1738 2.1738 2.2484 1.5282 1.1623 1.1623 1.0367
1.0367 1.0066 1.0066 0.4826 0.4826 0.9565 0.9565 0.8050 0.8050 0.9020
0.7246 0.7246 0.4740 0.4740 0.5762 0.5762 0.5507 0.5507 0.5107 0.4339
0.4339 0.4465 0.2609 0.3514 0.1706 0.0621 0.0275 0.0030
free energy = -0.242913038191E+04 energy without entropy= -0.242918326958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 40) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1769711E-03 (-0.8957452E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0237064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
5.4291 5.4291 2.6408 2.1675 2.1675 2.2612 1.4705 1.1623 1.1623 1.0450
1.0450 1.0093 1.0093 0.4826 0.4826 0.9543 0.9543 0.8056 0.8056 0.8902
0.3636 0.7373 0.7373 0.4740 0.4740 0.5799 0.5799 0.5499 0.5499 0.4339
0.4339 0.5114 0.4466 0.3514 0.2609 0.0621 0.0275 0.1706 0.2686
free energy = -0.242913020494E+04 energy without entropy= -0.242918359877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 41) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.3385314E-04 (-0.4562374E-06)
number of electron 1276.0000566 magnetization
augmentation part 63.0237135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
5.2437 5.2437 2.6686 2.1718 2.1718 2.2884 1.6556 1.1622 1.1622 1.0130
1.0130 1.0088 1.0088 0.4826 0.4826 0.6726 0.6726 0.8206 0.8206 0.9175
0.9175 0.8776 0.7346 0.7346 0.4740 0.4740 0.5853 0.5853 0.5566 0.5566
0.5120 0.4339 0.4339 0.4463 0.2609 0.3514 0.3862 0.1706 0.0621 0.0275
free energy = -0.242913023880E+04 energy without entropy= -0.242918364749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 42) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) : 0.7227222E-04 (-0.1096837E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0236580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
4.2686 4.2686 2.3789 2.7125 2.2373 2.2373 2.3363 1.4415 1.4415 1.1624
1.1624 1.0056 1.0056 1.0048 1.0048 0.4826 0.4826 0.8325 0.8325 0.9457
0.9457 0.8639 0.7965 0.7965 0.4740 0.4740 0.5877 0.5877 0.5516 0.5516
0.5102 0.4339 0.4339 0.4469 0.2609 0.3514 0.4408 0.4408 0.0621 0.0275
0.1706
free energy = -0.242913016652E+04 energy without entropy= -0.242918333835E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 43) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3473804E-03 (-0.2210899E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0237211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
4.1107 4.1107 3.0406 2.2412 2.2412 2.5829 2.4959 1.6307 1.6307 1.1625
1.1625 1.0011 1.0011 0.9918 0.9918 0.4826 0.4826 0.9685 0.9685 0.8190
0.8190 0.8304 0.7976 0.7976 0.4740 0.4740 0.5118 0.5118 0.5529 0.5529
0.5539 0.5539 0.5109 0.4339 0.4339 0.4471 0.2609 0.3514 0.3996 0.0621
0.0275 0.1706
free energy = -0.242912981914E+04 energy without entropy= -0.242918356535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 44) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2673050E-03 (-0.1461908E-04)
number of electron 1276.0000566 magnetization
augmentation part 63.0239266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
4.1406 4.1406 3.6509 2.1271 2.1271 2.5875 2.5058 1.6960 1.6960 1.1625
1.1625 1.0102 1.0102 0.9913 0.9913 0.4826 0.4826 0.9678 0.9678 0.8101
0.8101 0.8461 0.7874 0.7874 0.5344 0.5344 0.4740 0.4740 0.5645 0.5645
0.5558 0.5558 0.5081 0.4339 0.4339 0.4470 0.0621 0.0275 0.2609 0.3514
0.1706 0.3678 0.3678
free energy = -0.242912955184E+04 energy without entropy= -0.242918435676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 45) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.2762541E-04 (-0.3919581E-05)
number of electron 1276.0000566 magnetization
augmentation part 63.0239529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
4.1375 4.1375 3.6214 2.1326 2.1326 2.5746 2.5100 1.6919 1.6919 1.1625
1.1625 1.0114 1.0114 0.9924 0.9924 0.4826 0.4826 0.9695 0.9695 0.8101
0.8101 0.8475 0.7851 0.7851 0.5395 0.5395 0.4740 0.4740 0.0621 0.0275
0.0192 0.5640 0.5640 0.5556 0.5556 0.5080 0.4339 0.4339 0.4470 0.2609
0.1706 0.3514 0.3702 0.3702
free energy = -0.242912957946E+04 energy without entropy= -0.242918391548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 46) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.8961812E-05 (-0.4634293E-06)
number of electron 1276.0000566 magnetization
augmentation part 63.0239529 magnetization
free energy = -0.242912958842E+04 energy without entropy= -0.242918392287E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4345 2 -89.2001 3 -87.7402 4 -88.6443 5 -88.9695
6 -89.3078 7 -89.3086 8 -88.9117 9 -88.1809 10 -88.9187
11 -88.7723 12 -87.5319 13 -88.5706 14 -88.5600 15 -87.9689
16 -88.4464 17 -89.3358 18 -88.3289 19 -89.4654 20 -89.0840
21 -87.2528 22 -88.6900 23 -87.7410 24 -88.4977 25 -88.9740
26 -88.1412 27 -88.5711 28 -88.0449 29 -88.7033 30 -88.0855
31 -88.1147 32 -88.6207 33 -88.5661 34 -87.8281 35 -87.7598
36 -88.1084 37 -88.4872 38 -88.2574 39 -88.2241 40 -88.4108
41 -88.0282 42 -88.0760 43 -88.6977 44 -89.1459 45 -89.3347
46 -88.6492 47 -87.8740 48 -88.4104 49 -87.8992 50 -88.7465
51 -88.4508 52 -89.1870 53 -89.0099 54 -87.5175 55 -89.0421
56 -88.3592 57 -88.9503 58 -88.4491 59 -88.7421 60 -88.1569
61 -89.2340 62 -89.0305 63 -88.8362 64 -89.1433 65 -89.4012
66 -88.5208 67 -88.6977 68 -88.7791 69 -88.0888 70 -75.1567
71 -75.5591 72 -75.2942 73 -75.0760 74 -75.1387 75 -74.8410
76 -75.1675 77 -75.4597 78 -74.9856 79 -75.3883 80 -75.0294
81 -74.6959 82 -74.7554 83 -75.1850 84 -75.4536 85 -74.9406
86 -75.0437 87 -74.8309 88 -75.2175 89 -75.3149 90 -75.3294
91 -75.0194 92 -75.7223 93 -75.3043 94 -74.9644 95 -75.0930
96 -75.3591 97 -74.3240 98 -75.0289 99 -75.0872 100 -75.4032
101 -75.2204 102 -74.6422 103 -74.6802 104 -75.1991 105 -75.2276
106 -75.2996 107 -74.8979 108 -75.1347 109 -74.8987 110 -75.4402
111 -75.0782 112 -74.7544 113 -74.8855 114 -74.6019 115 -75.1770
116 -74.4927 117 -75.3957 118 -75.0028 119 -74.7451 120 -74.7968
121 -74.7499 122 -75.1968 123 -74.9390 124 -75.5369 125 -74.2538
126 -75.1025 127 -75.0213 128 -74.8435 129 -75.2703 130 -74.9260
131 -74.7613 132 -75.2792 133 -75.1064 134 -75.1496 135 -74.7309
136 -74.7101 137 -74.8637 138 -74.9114 139 -75.1728 140 -75.0719
141 -75.0766 142 -75.4075 143 -75.1969 144 -74.3626 145 -74.9087
146 -75.2343 147 -75.1991 148 -75.2004 149 -75.2339 150 -74.4580
151 -75.0643 152 -75.1086 153 -74.9921 154 -75.1451 155 -74.9949
156 -75.1767 157 -74.6182 158 -75.2500 159 -75.1942 160 -75.1836
161 -75.0904 162 -75.4182 163 -75.3205 164 -75.0255 165 -75.2040
166 -74.9172 167 -74.8583 168 -74.9233 169 -74.7550 170 -74.5757
171 -75.4082 172 -52.3006 173 -52.7803 174 -52.6554 175 -52.6449
176 -52.3555 177 -52.2019 178 -52.3649 179 -52.2690 180 -52.1333
181 -52.7029 182 -52.6811 183 -52.6398 184 -52.6605 185 -52.4774
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.31508 -9192.84319 -8240.77796 -594.59014 -252.26285 -628.89911
Hartree 10528.08058 10757.09701 11577.37600 -382.09770 -140.78619 -554.47142
E(xc) -5347.60099 -5348.30078 -5348.47353 -0.26703 -0.92931 -0.30723
Local -17250.78488-17436.37383-19236.69016 964.55113 334.91621 1185.62593
n-local -909.23872 -911.40669 -914.74552 -4.36818 3.86829 -2.53475
augment 346.29827 347.04620 349.62559 1.18663 2.09150 0.98583
Kinetic 20562.18926 20560.51345 20579.73904 17.26480 49.89162 -6.66843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7571990 -27.6534411 -37.3321709 1.6795117 -3.2107410 -6.2691810
in kB -7.4741079 -9.4996054 -12.8244759 0.5769516 -1.1029648 -2.1536107
external PRESSURE = -9.9327297 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
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length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.915E+01 0.513E+01 -.189E+02 -.968E+01 -.777E+01 0.207E+02 0.527E+00 0.262E+01 -.173E+01 -.515E-04 -.933E-02 -.235E-01
0.678E+01 -.476E+02 0.417E+02 -.748E+01 0.541E+02 -.457E+02 0.703E+00 -.653E+01 0.397E+01 0.233E-02 0.133E-02 -.774E-02
0.159E+02 0.297E+02 0.171E+02 -.169E+02 -.313E+02 -.198E+02 0.980E+00 0.161E+01 0.263E+01 0.357E-02 -.384E-02 -.255E-02
0.173E+01 0.438E+02 0.524E+02 -.309E+01 -.469E+02 -.592E+02 0.135E+01 0.307E+01 0.670E+01 0.208E-02 0.269E-02 -.572E-02
0.121E+02 0.655E+01 0.222E+01 -.137E+02 -.856E+01 -.382E+01 0.167E+01 0.201E+01 0.158E+01 -.158E-01 0.720E-02 0.251E-01
0.319E+02 -.239E+02 -.273E+02 -.371E+02 0.266E+02 0.325E+02 0.517E+01 -.272E+01 -.523E+01 -.160E-01 -.115E-01 -.219E-02
0.290E+02 0.110E+02 0.177E+02 -.321E+02 -.115E+02 -.183E+02 0.314E+01 0.543E+00 0.581E+00 0.311E-02 0.400E-02 0.268E-03
0.379E+02 0.859E+02 0.525E+01 -.415E+02 -.928E+02 -.539E+01 0.366E+01 0.697E+01 0.141E+00 -.604E-03 0.231E-02 -.155E-02
0.798E+01 -.513E+01 -.235E+02 -.850E+01 0.400E+01 0.264E+02 0.528E+00 0.113E+01 -.295E+01 0.147E-02 0.700E-02 0.160E-01
-.423E+02 -.488E+02 -.365E+01 0.473E+02 0.544E+02 0.492E+01 -.495E+01 -.565E+01 -.126E+01 0.324E-02 0.661E-02 -.581E-02
-----------------------------------------------------------------------------------------------
0.126E+03 0.826E+02 0.177E+02 -.718E-12 -.483E-12 -.849E-12 -.126E+03 -.826E+02 -.174E+02 0.260E+00 -.599E-01 -.383E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16426 0.82939 15.93686 -0.025693 -0.026391 0.019603
3.83227 1.28066 7.95559 0.050101 -0.001023 0.004412
1.11420 4.07444 1.93505 0.004503 0.005748 -0.070665
4.31992 5.42619 5.02764 0.023177 0.010964 0.014107
0.85205 1.43801 8.63802 -0.000676 0.022411 0.001912
2.92046 1.27705 15.01518 0.035409 -0.037860 -0.000589
0.12181 3.15137 11.11132 -0.033214 0.006797 0.010749
2.89295 3.40128 12.69653 -0.010725 0.012250 -0.021493
0.96747 6.21036 16.45970 -0.014396 0.025055 -0.028404
4.50315 7.31295 7.52943 0.022153 0.009509 0.006933
1.39525 10.84119 2.37537 0.005233 0.031665 0.000293
4.36713 9.95298 2.62610 0.026817 0.018386 0.003160
1.68949 6.49690 8.04254 0.025016 -0.002699 0.022728
3.53328 5.55594 14.79616 0.046861 -0.007326 0.001411
0.33086 12.00408 10.64700 -0.008590 -0.021798 0.000731
4.24014 10.74977 12.90212 -0.002322 0.012582 0.016295
1.65633 12.86583 16.76007 0.005652 -0.018866 0.018851
3.93134 14.29059 4.60495 -0.011976 -0.012604 0.014743
1.18023 15.71533 1.43557 -0.022958 -0.049932 0.008095
3.44105 0.21540 3.04027 -0.036170 -0.040266 -0.020650
2.22088 12.63400 8.16577 -0.012301 0.003295 0.011753
4.26178 12.85041 15.16697 -0.005911 0.039736 0.012485
0.67276 16.10450 10.86583 -0.014694 -0.007716 0.009300
2.85898 15.24743 13.58498 -0.011204 0.025070 -0.002545
5.75469 1.06638 16.09718 0.009540 -0.002474 -0.001058
10.74152 0.17399 6.25180 0.031972 -0.030536 0.010482
8.00407 3.11766 0.31192 -0.006165 0.013630 -0.048578
10.72565 4.76683 2.95100 -0.078487 0.062175 -0.047532
6.47287 0.25479 9.14816 0.018125 0.003604 0.018474
9.41958 1.29887 13.41309 0.042195 0.013644 0.026878
8.15133 2.71623 8.21217 -0.010387 0.017122 0.037935
9.91286 5.04136 9.46327 0.002249 -0.016215 0.068182
7.83046 5.00635 14.71233 0.015775 0.019346 0.028097
11.83585 4.83359 5.90587 -0.120899 0.010893 -0.036267
7.50157 7.59222 16.30952 0.032656 0.013172 0.008431
9.07958 9.75919 2.56941 -0.051559 0.020256 -0.023696
7.26436 8.12239 7.72799 -0.030138 -0.001529 0.008174
9.13792 6.05796 12.28116 0.029981 0.013740 0.036591
8.95467 10.91899 13.93259 0.036074 0.006077 0.008325
10.31116 14.49512 16.72355 0.002287 -0.014115 0.021317
10.73415 12.69889 8.24212 0.004656 -0.005737 0.012465
7.36612 14.80668 3.37725 0.002787 -0.014782 -0.026274
7.00047 12.24367 8.35150 -0.006860 0.015981 0.000558
11.35121 11.81528 15.58986 -0.027059 -0.021597 -0.009507
6.87415 14.27048 10.85084 0.011788 -0.019519 -0.005766
9.46067 15.08652 12.35095 0.025422 -0.033759 0.022734
15.44723 0.83380 6.14378 0.021232 -0.040968 0.002863
13.53584 4.96029 1.75180 0.041198 0.171632 -0.026170
15.72059 5.29331 4.11182 0.045242 0.084922 -0.111550
11.66902 0.95068 9.15102 -0.002870 0.009666 -0.003360
13.94624 1.11494 15.03089 -0.007424 -0.007028 -0.036534
12.82402 3.77811 9.60086 -0.005379 -0.033126 0.122318
14.51392 4.95281 11.90803 -0.047029 0.052921 0.059031
13.15487 6.50807 15.66463 -0.142184 0.062371 -0.026127
0.08113 7.83540 5.73299 0.044225 -0.006208 0.015363
12.06395 9.05220 3.10556 -0.018083 0.039285 -0.058882
16.41248 10.72086 4.89552 -0.028888 0.052258 -0.040594
14.68812 8.74121 7.79744 -0.010193 0.044054 0.026958
14.93492 7.62546 13.18018 -0.029482 0.008421 0.090894
12.15660 8.12131 9.37741 0.010273 0.070087 0.030748
15.04854 10.72289 12.58180 -0.018769 -0.047975 -0.002315
13.10611 11.23525 1.31543 0.002805 0.019275 -0.088289
16.26492 13.34055 6.48987 0.005763 0.004159 -0.011234
13.40608 13.85971 2.82397 0.003273 0.024486 -0.020872
16.00108 15.24170 3.95999 -0.000043 -0.012050 -0.023636
13.70854 12.35982 7.62960 -0.018489 -0.005680 0.019113
15.87967 12.47881 15.01419 0.004682 -0.020632 -0.002065
12.18305 15.32112 11.05235 0.033439 0.002594 0.035176
13.83259 14.59711 15.03301 -0.046806 -0.007232 -0.003190
0.14458 16.63089 0.58050 -0.009445 0.031227 -0.040968
4.55640 2.69292 7.46765 -0.003055 -0.006534 -0.002619
4.78595 6.10638 6.45320 -0.001292 -0.008785 -0.016718
3.06444 6.27500 4.38243 -0.005397 0.005217 -0.012323
2.47835 1.68580 8.76416 -0.033894 0.002646 0.018967
0.51939 16.66910 9.30133 0.001387 -0.009259 0.009694
2.91114 2.00943 13.56337 -0.001800 -0.001917 0.002424
0.11387 2.60940 9.56275 -0.002512 0.001890 0.002815
2.65269 4.63024 13.75221 -0.000424 -0.018716 -0.028268
1.61987 3.41523 11.65715 0.015777 0.007113 0.013183
1.58818 1.69032 15.86005 0.003927 0.010242 0.000544
0.94424 5.55948 1.20551 0.016851 -0.018367 0.016601
2.96238 10.84921 2.75144 -0.025329 0.000176 0.001056
3.23401 6.92950 8.47382 -0.019357 -0.012779 0.012080
1.36846 7.16715 6.53152 -0.073764 0.044254 -0.056040
4.58940 11.47173 14.33760 -0.003508 -0.009564 -0.011601
5.45143 9.71494 12.46912 0.009962 -0.005401 -0.004436
2.49356 6.25941 15.84060 -0.030599 0.018382 0.027258
1.08836 11.79247 1.08314 0.007121 0.015151 -0.016133
4.21163 15.55979 3.57866 -0.000303 0.020108 -0.005753
1.55063 14.35692 0.63987 -0.010256 0.022523 0.009888
3.56585 0.25180 6.71722 -0.007579 -0.005473 -0.018355
2.46359 0.81721 4.25737 0.020848 0.021220 0.003529
2.55311 16.56739 1.70984 0.034726 0.025905 0.032545
3.51143 13.85388 14.11567 0.023379 -0.039669 0.022247
2.95911 16.34360 14.81292 -0.006302 0.033541 -0.001682
5.58408 13.98795 11.82883 -0.005824 -0.012631 0.004058
3.67238 15.78706 12.28198 -0.007040 0.002012 -0.000426
3.20201 12.51625 16.38904 -0.014591 0.001251 -0.001635
0.77072 12.77749 15.39074 0.006737 -0.000853 0.001576
5.75334 0.14016 0.71997 0.022066 -0.012355 0.030815
6.75898 2.31849 16.36423 0.015439 0.009943 0.006172
11.29808 4.35460 4.42754 0.039704 -0.006340 0.052182
11.97237 5.37541 2.05730 -0.008344 -0.025184 0.006282
9.41656 15.97068 6.78809 -0.044097 0.020255 0.007049
4.86649 0.56272 8.97835 -0.014517 0.005477 -0.006377
6.69041 15.76963 10.27231 -0.004552 0.030051 -0.026272
9.66457 5.08060 11.07639 -0.001586 0.005849 -0.035588
11.39858 4.41912 9.19091 -0.027930 0.014770 -0.019606
8.77179 4.12681 8.76758 -0.034732 -0.026884 -0.033037
4.24695 1.72750 15.88857 -0.040191 0.009463 -0.023292
8.46273 4.31899 16.06287 -0.015210 -0.021000 0.019851
7.29389 6.50665 15.06659 0.001150 -0.017418 -0.012990
10.50089 8.93004 2.63548 0.061267 -0.007290 0.021794
9.30282 11.22104 1.83690 0.009611 -0.011970 -0.001212
5.86222 7.54171 8.41723 0.003861 -0.004555 -0.026925
7.15301 2.99454 6.94230 0.016374 -0.001257 -0.013655
8.36517 8.48406 8.91187 0.015282 -0.002033 -0.007528
10.27750 10.78594 14.92403 0.001630 0.012453 -0.004854
9.35305 11.52764 12.45367 0.008018 -0.018450 0.001344
9.04688 5.11026 13.62493 0.003899 0.022654 -0.025193
4.64041 4.66676 15.61842 -0.010625 0.038233 -0.019585
8.93753 15.34482 16.31430 -0.011858 0.002652 -0.000840
12.94077 13.05520 4.17001 -0.012062 -0.005694 0.010407
7.33419 15.53535 1.84308 0.006707 -0.010338 -0.004754
9.84183 14.02725 8.51652 -0.014495 0.032787 -0.017912
6.97799 13.12655 6.96552 -0.010840 0.009639 -0.022288
5.69642 11.24021 8.50424 -0.017644 -0.049523 -0.031059
12.76786 11.82704 14.80832 0.013250 0.002748 0.013789
6.94293 13.14146 9.70507 -0.000200 0.013961 0.034804
9.03588 16.65744 12.48355 -0.014173 -0.001286 -0.011005
10.63482 14.85722 11.25660 -0.000856 0.006176 0.005734
8.19836 14.18429 11.79873 -0.012189 -0.009406 -0.006389
10.61622 13.27409 15.66792 0.004336 0.004871 -0.009057
12.21855 14.89697 2.35935 0.000377 -0.014932 0.010152
13.64964 3.37693 1.31692 -0.022587 -0.121204 0.009972
14.40091 5.19068 3.13201 0.017322 -0.026173 0.012909
11.49981 0.91395 7.53025 -0.001015 0.005067 0.012115
12.30837 16.22577 9.69264 -0.003750 -0.018662 0.012544
13.95576 1.46573 13.38601 0.017100 0.002912 0.015039
12.70536 2.14625 9.59899 -0.008750 0.014131 -0.010410
14.37516 6.58528 12.00330 -0.004186 -0.066745 -0.045797
15.92001 4.53469 11.13648 0.054649 -0.044316 -0.032266
13.26421 4.29486 11.09460 -0.027998 -0.012797 -0.057972
12.52482 1.56864 15.66432 -0.015551 -0.002429 0.006120
10.00822 0.80611 14.89132 -0.008302 -0.002056 -0.005799
0.51715 9.39336 5.43817 0.005011 -0.054002 0.024200
16.36462 11.72802 6.16868 -0.004243 -0.003810 0.007013
0.52781 11.41171 3.64867 -0.003157 -0.015294 0.010237
15.46180 7.75537 6.72894 0.039851 -0.017173 -0.039147
10.84942 6.04631 6.41275 0.010249 -0.054609 -0.047625
13.93535 4.25846 8.49477 0.068305 0.015161 -0.034416
14.55041 9.18219 12.78635 0.004145 0.027335 -0.004446
13.62228 7.86138 8.66750 0.027729 -0.004926 -0.012899
15.84701 11.26047 13.91213 0.011916 0.034379 0.052620
16.06024 10.80068 11.30750 0.028478 0.018242 -0.043150
13.68492 11.61898 12.35495 -0.011864 0.019132 -0.006690
14.21292 7.23745 14.58146 0.039061 0.012200 -0.032259
12.59476 10.60308 2.75860 -0.044289 -0.081992 0.076591
16.33338 14.09378 5.04499 0.002736 -0.015583 0.033807
13.70258 12.72450 1.66977 -0.001764 -0.005182 0.007359
15.83787 16.66852 4.72697 -0.012280 0.027404 0.018444
0.56930 15.38798 2.91551 -0.002152 0.010748 -0.010010
14.70819 14.80186 3.08163 0.001271 0.005432 0.005028
14.78594 13.51826 7.19484 0.013243 0.011052 -0.004784
12.39047 13.04718 8.35840 0.019346 -0.006317 -0.014594
11.08212 8.26120 8.10572 -0.001534 -0.008443 -0.036730
15.17691 13.83342 14.41803 0.003934 -0.009426 -0.006581
13.09292 13.95160 10.84781 -0.007248 0.023825 0.022470
14.19294 16.18413 15.19859 0.006390 0.018344 -0.000325
12.55677 16.13018 12.39895 -0.048603 -0.065543 -0.045398
11.73645 11.36875 0.37359 0.036928 -0.008504 0.050074
2.92869 3.62254 1.92159 -0.024390 -0.002887 0.010388
5.72189 5.27190 3.83896 -0.020021 -0.006278 -0.006033
0.40171 1.47141 6.83885 -0.009901 -0.010957 -0.018628
4.44509 3.53803 11.70237 -0.033974 0.002163 0.015370
15.38229 1.96260 15.84129 0.025916 -0.016310 0.017333
4.00645 8.37432 1.69066 -0.028594 -0.000078 -0.025454
0.33475 7.95263 16.59180 -0.001583 -0.034440 0.022978
4.87372 9.54632 4.37042 -0.007512 -0.010234 0.009551
5.58270 11.08230 1.78591 -0.028304 -0.016465 -0.009683
1.61607 4.67693 7.74865 0.017381 0.033178 -0.023961
4.38681 6.86142 13.79552 0.000043 -0.018987 0.013992
0.62263 7.07782 9.43582 0.019473 -0.022787 -0.014225
2.57236 9.95537 13.01184 0.013075 -0.016393 -0.008907
0.09788 7.47318 13.21555 0.000346 0.004991 -0.030589
3.02255 11.73694 6.71423 -0.010901 -0.009472 -0.026091
0.95050 13.90309 7.57813 -0.026839 -0.021602 0.003539
1.38192 11.34200 9.27046 -0.011750 0.018512 0.001782
3.52897 13.58131 9.11084 -0.004459 0.008528 0.002007
10.15525 1.35891 4.95008 -0.012480 0.012590 -0.029045
9.33101 5.97546 3.08775 0.037116 -0.055805 -0.038217
10.70668 2.36574 12.64939 -0.024530 -0.009134 0.007418
7.34547 1.81110 9.63394 -0.002438 -0.020419 -0.029897
6.22905 0.09131 14.60756 0.001212 0.001293 -0.006002
8.39481 10.02437 4.26850 0.012280 0.020739 0.000511
10.44408 11.92651 6.57623 0.001227 0.003032 -0.022812
7.94666 6.92383 6.51427 -0.005850 -0.000581 -0.014865
7.98713 9.20201 10.11188 -0.003561 0.012335 0.019502
10.29570 7.46597 12.60809 -0.042042 -0.026302 -0.008667
12.11793 9.64002 10.43183 0.012190 -0.064430 -0.038467
6.78950 0.15524 1.67738 -0.011645 0.007016 -0.020760
6.51292 9.11209 15.89185 0.018392 -0.011033 -0.018045
9.00895 14.04934 3.73589 0.000441 -0.007869 0.021787
11.88659 15.57488 5.57309 -0.026887 0.029537 0.044585
5.82525 13.54081 15.85766 -0.022996 -0.015389 -0.018864
13.06286 2.26302 1.99026 0.036696 0.026817 0.020818
14.29025 2.18041 5.60059 -0.014511 0.049394 -0.019039
16.36974 7.05438 4.10776 0.018170 -0.052664 0.024554
0.41936 4.11346 3.66899 0.001070 -0.030810 0.080849
14.67654 16.50342 7.48747 -0.008500 0.023543 -0.024414
14.21328 5.96947 0.35709 -0.019298 -0.059653 0.030589
11.88107 7.78340 16.14343 0.134056 -0.111187 -0.050868
12.30933 8.72460 4.89583 -0.010887 -0.025103 0.038771
12.30534 5.03027 14.90240 0.097914 0.093190 0.025892
15.65827 15.84176 11.55279 0.036600 -0.009705 0.014740
14.38100 10.10442 0.59627 -0.014052 0.025340 -0.004605
3.82321 4.04582 5.37783 0.002377 -0.001971 0.001366
1.42662 0.44857 11.64285 0.000609 0.000659 0.000168
10.26343 3.50366 2.30615 0.015378 -0.006127 0.004671
6.95866 16.38463 7.84144 -0.005799 0.002937 0.000699
6.74164 4.20618 14.13100 -0.003884 -0.005667 -0.008932
8.95562 7.89784 16.42456 -0.026152 -0.006677 -0.001461
6.88412 9.39665 7.03733 -0.000951 0.007056 -0.003391
6.30922 13.75821 3.42589 -0.012449 -0.003845 -0.003659
8.25449 11.48104 8.30187 0.017950 -0.018664 -0.005580
9.82375 14.52373 13.66029 -0.003690 0.015322 -0.012308
14.56262 4.36978 13.26404 0.003193 0.007595 -0.014841
15.67810 9.36846 8.70610 -0.013012 -0.010768 -0.019708
4.09286 3.25860 6.81545 -0.000159 -0.001090 0.004397
4.42441 15.19742 12.01225 0.002379 0.000171 -0.001586
8.57165 16.42742 6.95962 0.033469 -0.024330 -0.001156
10.12019 11.29932 1.29572 -0.018430 -0.006837 0.007231
6.17949 2.93528 7.12132 -0.019964 -0.000343 -0.001160
4.46177 3.73642 15.85912 -0.004174 -0.022642 -0.000346
12.78169 12.10375 3.98309 -0.006091 -0.004667 0.005569
9.66501 14.70673 7.80913 0.004751 -0.014605 0.025322
12.88105 11.77234 13.81966 0.002701 -0.000738 -0.016113
14.81033 1.74017 13.00340 -0.020957 -0.001231 0.009431
11.11448 6.76928 7.02771 0.005941 0.042283 0.062123
14.85955 4.03033 8.70195 -0.039202 0.019484 -0.007447
0.19122 16.56468 14.79129 0.002444 0.005837 0.001313
16.14056 2.14641 11.98571 0.007177 0.016877 -0.014340
0.16446 5.32543 15.56369 0.021475 0.010067 0.007747
0.92179 9.47912 2.07236 -0.002536 -0.011226 0.003053
16.08250 13.05760 10.14209 -0.000842 -0.007938 0.002545
4.27475 11.77956 11.81475 -0.003394 0.002701 0.001229
2.56643 14.41641 5.17254 0.002600 0.001383 0.003085
1.51926 0.56984 4.22617 -0.019807 -0.010719 -0.007283
1.43571 14.83730 10.78374 -0.001332 0.009279 -0.001151
9.15124 2.19840 0.51713 0.003271 -0.006997 0.006926
9.26755 1.91890 7.67169 0.003185 0.004921 -0.003966
7.03892 6.94697 0.81254 0.000171 0.001053 0.005085
8.15565 8.91351 1.76158 -0.002344 0.000866 0.008725
7.75922 6.53005 11.94159 -0.008444 0.001005 -0.004527
8.49561 9.52783 13.73930 -0.007981 -0.014364 -0.005366
11.42134 15.47565 16.60171 -0.001158 0.001314 -0.001470
8.25748 15.30119 0.27244 0.004528 0.001468 -0.001053
7.03248 15.89176 4.34675 -0.004182 0.018559 0.014462
10.35679 1.18372 9.78974 0.008232 -0.003922 0.001373
15.20574 12.10132 16.25405 0.009674 0.010055 -0.002674
12.69264 14.42346 14.12159 0.015279 -0.000533 0.024133
3.51683 4.51887 1.68214 0.021038 0.015556 -0.013205
5.41011 4.74094 2.92945 0.003003 0.002018 0.002762
5.33328 3.55694 12.35084 0.004651 0.001795 -0.003281
0.05400 8.15957 0.86823 0.008533 0.004719 -0.018898
6.58888 10.65501 1.70875 0.006282 -0.002722 -0.002733
0.56973 4.36274 7.64740 -0.019969 -0.007633 -0.001961
5.20309 6.42197 13.20596 0.009608 0.001922 -0.009536
0.68634 8.16409 9.58124 -0.001611 0.008065 0.003456
0.48369 7.72698 12.21836 0.000288 -0.004062 0.003654
2.39666 11.71722 5.81272 0.014986 0.004263 0.016393
4.03344 14.29008 8.43481 0.006935 -0.000337 0.006967
9.34867 2.02001 5.29564 -0.002644 -0.006093 0.000489
8.49311 5.47417 3.59044 -0.006122 0.006904 -0.001456
6.22641 0.72146 13.70811 -0.001686 -0.003711 0.006203
10.71957 10.86203 6.60024 -0.002183 -0.007652 -0.001135
11.09346 9.96858 10.64979 -0.029833 0.019011 0.012316
7.61346 0.81592 1.35642 -0.001089 -0.003579 0.001210
6.93201 10.00027 16.38014 0.001634 0.007008 0.008744
12.23414 14.88461 6.35189 0.003240 -0.001837 0.000828
6.35448 12.78505 16.45225 0.006940 0.003903 0.008059
15.36659 15.78324 7.93210 0.003464 -0.002884 0.009024
11.22038 7.38641 0.16163 -0.017059 0.020664 0.012435
11.40774 4.79431 15.49196 -0.023087 -0.021659 0.014844
15.05217 0.05387 11.34722 -0.013882 0.006566 -0.004966
14.21081 9.09130 0.98166 0.006353 -0.011560 0.008527
3.14722 2.85316 1.16988 0.003850 0.003257 -0.005228
6.12216 6.25024 3.53980 0.005271 0.005385 -0.001097
4.44864 4.44172 11.07566 0.001805 -0.002277 -0.004202
16.12659 8.11012 15.96983 0.001668 0.000666 -0.006974
5.22661 11.30783 0.77428 0.004994 -0.001826 0.016559
2.13097 4.42049 6.81166 -0.007351 0.006410 0.004505
4.80355 7.64245 14.44227 0.007918 0.007228 0.004093
16.24922 6.78787 9.33607 -0.004121 0.006312 0.003616
0.42674 6.45277 13.45499 0.004856 -0.018336 0.004930
3.23666 10.69240 6.98229 -0.000081 0.004673 -0.006449
4.27700 12.88461 9.50454 0.005408 -0.002767 0.004452
10.96216 1.99635 4.56743 -0.013244 -0.008916 0.011738
8.99008 6.31962 2.10139 -0.000471 -0.006486 0.014892
5.52858 15.94644 14.44224 0.003841 -0.005889 0.000178
11.02347 12.42335 5.78500 -0.003853 -0.002841 0.007825
12.62870 10.48286 9.94841 0.021410 0.022966 -0.017269
6.38721 0.51331 2.63830 -0.015049 0.013581 0.015647
6.54206 9.29205 14.80949 0.000707 -0.004694 0.015644
11.38432 14.98504 4.80262 -0.009793 -0.018273 -0.022420
5.62643 14.40495 16.50618 0.004189 -0.003452 0.006323
13.75684 15.98565 7.21561 0.003942 0.007525 0.002122
11.26215 8.05834 15.28003 -0.002961 0.006883 0.019531
12.93096 4.13039 14.89395 -0.020234 -0.015242 -0.007355
15.16726 14.98699 11.07199 -0.004118 -0.000375 -0.001781
14.34733 10.06582 16.26495 -0.001866 -0.003403 0.015306
3.24459 3.24683 2.90361 0.018525 0.005534 -0.008580
6.52387 4.69066 4.31750 0.011470 -0.006243 0.008370
4.51333 2.65898 11.04495 0.004210 0.005553 -0.002813
1.10359 8.68005 16.29791 0.007936 0.017837 -0.004389
5.65451 12.03222 2.33413 0.004061 0.000231 0.006908
2.07919 4.11320 8.56487 0.003025 -0.020027 0.015796
3.64554 7.29913 13.11215 -0.002474 0.007162 -0.010627
1.00944 6.58786 10.34270 -0.009688 0.007715 -0.001458
0.54751 8.16738 13.93314 0.013390 0.001704 0.014622
3.98566 12.20126 6.45632 0.003932 -0.003744 -0.006594
3.11216 14.16766 9.94043 0.001544 -0.011237 -0.009360
9.76853 0.75948 4.10940 0.009356 0.017049 0.010690
9.62287 6.84750 3.68336 -0.010106 0.001956 0.006726
7.22883 16.33522 14.72958 -0.001426 -0.003959 0.000902
9.37954 12.00193 6.32386 0.001378 0.000555 -0.000088
12.61660 9.45535 11.38943 0.014504 -0.013280 0.019896
5.46380 9.02566 16.19938 -0.008162 0.007281 0.008431
12.76884 16.03676 5.11135 0.012097 -0.000933 -0.009004
6.49340 13.85144 15.04338 0.007661 -0.000416 0.004616
14.43311 0.54960 8.27950 -0.002553 0.002174 0.012088
12.33671 8.70553 16.51858 -0.027170 -0.001270 0.000788
11.97106 5.23126 13.87551 0.004577 -0.011950 0.016019
15.67676 15.65695 12.63501 -0.003669 0.002041 -0.006396
15.38564 10.42390 0.90009 0.000139 -0.004920 0.004093
7.52965 3.69201 1.59764 -0.004783 0.000597 0.021479
8.13734 2.02930 13.59135 -0.016021 0.005000 0.000769
12.84877 8.10065 2.28006 -0.010978 0.009273 0.010421
13.96665 9.75826 7.00486 0.009060 -0.015440 -0.000836
1.15340 0.76310 6.44763 -0.006879 -0.001341 -0.004922
15.67234 2.85897 15.26895 -0.001096 0.010237 -0.006779
3.31743 7.73760 2.26563 -0.000556 -0.004571 -0.003764
5.69661 8.81866 4.40089 -0.006384 -0.001365 -0.000740
2.29861 9.42600 12.08854 -0.000874 0.000697 0.000444
0.52182 14.38605 8.46669 0.005118 -0.001751 0.009967
0.74514 10.72367 8.61554 -0.001274 -0.005501 -0.003018
10.31065 2.83890 11.74336 -0.001205 0.003579 -0.009765
8.14109 1.56014 10.35475 -0.005414 0.007141 0.000005
8.03956 9.07442 4.68896 0.001025 0.000314 0.003171
7.28144 6.91338 5.63888 -0.002294 0.006577 0.010020
10.21211 8.25273 11.84946 0.016424 0.004952 -0.009593
9.14984 13.10265 3.19773 0.000289 -0.013256 -0.017016
12.49246 15.60279 1.75000 0.000585 0.006757 0.003376
14.14100 2.92060 6.39972 0.002811 -0.015682 -0.013324
15.57312 7.69522 3.68881 -0.010478 0.000375 -0.011879
1.23903 4.35154 4.37076 -0.018494 -0.011645 -0.019968
15.03466 5.36740 16.69734 0.013139 -0.007014 0.006020
11.77824 7.80854 5.18945 0.003674 0.022134 -0.006831
0.66673 2.44873 6.40935 0.002745 0.001707 -0.002977
15.07843 2.32776 0.07121 0.008259 -0.001984 -0.010341
4.92745 7.79356 1.53106 0.003882 -0.009464 -0.002477
4.01205 9.10688 4.88930 0.016334 -0.001519 -0.007930
2.55568 9.23441 13.84117 -0.003255 -0.001018 0.008222
1.51716 14.69023 7.05712 0.011698 0.019444 -0.011250
2.16857 10.68508 9.67888 -0.000755 -0.009645 0.000616
10.97042 3.17495 13.34223 0.002750 0.005131 0.011942
6.63552 2.47902 10.14738 0.002366 0.002036 0.005467
9.17300 10.41898 4.93397 -0.011898 -0.000027 -0.009343
7.97233 5.90534 6.92436 0.000485 -0.009798 0.004682
10.04599 7.91668 13.57774 0.013010 0.001951 -0.003762
9.83675 14.72229 3.48152 0.013103 0.006371 -0.009035
12.12029 1.98550 1.49532 0.006170 -0.011349 -0.014853
14.64744 2.70196 4.70353 -0.005123 -0.021454 0.021714
0.55090 7.14180 3.42611 -0.009721 -0.010753 0.000109
0.09528 3.08272 3.89608 0.024411 0.013153 -0.009395
14.68275 6.86138 0.79945 0.000314 0.012322 0.007031
13.37813 8.57016 5.09858 -0.013910 -0.001858 -0.001025
10.09460 13.91871 1.29673 -0.001168 0.008460 -0.013644
13.76222 1.41299 1.92763 -0.005104 -0.003090 -0.003710
11.64303 1.23408 15.35497 0.005121 0.000248 0.001092
15.27816 4.96907 5.49409 -0.025586 -0.015647 0.063504
13.30780 1.74550 5.36830 0.014241 0.010517 0.001595
15.04126 10.36742 4.45750 0.014159 -0.003939 0.013782
11.95656 9.54316 5.53588 -0.004824 -0.012794 -0.005588
1.17014 12.59122 11.73290 -0.007688 -0.005824 0.007587
1.80483 10.71435 13.21817 -0.015598 0.005637 0.006445
9.78650 6.37811 8.90465 0.000868 0.032134 -0.013703
11.61747 1.81160 12.40336 0.011691 -0.005882 -0.000656
12.87268 2.47291 3.05446 0.004270 0.016685 -0.011070
9.51366 0.13467 15.42495 0.007632 0.008353 -0.009747
5.35287 8.78036 12.72329 0.003981 0.000859 0.002597
7.00448 9.68066 10.00448 -0.005281 0.005684 0.009432
8.95637 12.38262 12.18780 -0.004490 0.013205 -0.006137
5.65212 10.52921 7.83763 0.001050 0.027273 0.025948
8.74231 9.97081 10.32104 -0.005091 -0.005535 -0.006581
7.93544 8.49813 10.95193 -0.004307 -0.011199 -0.007441
7.93153 11.77772 14.58319 -0.014022 0.006348 0.007040
11.33816 7.12283 12.63642 0.021995 0.006706 -0.000395
4.19369 8.57391 6.82769 -0.001539 0.008781 0.001348
3.55683 8.55986 0.70347 0.010202 -0.000140 0.015889
11.70136 3.61895 6.73632 0.004687 -0.039895 0.036650
8.95772 7.16888 6.17391 0.001645 0.009548 -0.007155
10.44938 11.79247 9.37767 -0.002809 -0.012594 0.006675
9.03964 13.85234 4.81810 -0.006926 -0.002868 -0.001271
13.22933 5.32104 5.81933 0.096188 0.021728 -0.004946
7.55770 10.73512 4.26897 0.004909 -0.002293 -0.002965
5.18675 10.43997 4.92934 -0.012297 -0.017354 -0.009263
4.06743 13.01114 3.87262 0.000829 0.004723 -0.004553
4.43723 1.25603 2.78515 0.020046 0.020194 -0.001441
3.17080 0.56057 5.86411 0.000295 0.001293 0.005033
14.34221 11.49508 8.66360 0.005029 0.006510 -0.015955
10.13842 8.40041 8.37405 -0.011173 0.002133 0.001129
4.92522 14.35678 5.71932 0.000752 0.002355 -0.003814
6.16063 13.58025 6.68471 0.012594 -0.003431 0.001735
11.87793 6.89936 10.16430 -0.003518 -0.025810 0.018160
13.62483 12.46188 11.83657 0.000053 -0.009844 0.007179
13.25209 11.60892 6.44268 -0.001005 -0.001825 -0.005155
12.89618 13.56063 9.95506 -0.001507 -0.013359 -0.021186
0.29887 3.09143 1.16606 0.015233 0.014379 0.008778
2.42837 6.60246 5.05858 0.000437 0.006727 0.006780
1.42835 15.02839 13.28682 0.006953 0.000337 0.000528
5.14336 13.11214 11.79313 -0.000473 0.007034 0.003120
13.57716 14.08339 16.39815 0.008360 0.008335 -0.017413
13.20853 0.17951 12.53603 0.034076 0.035276 0.004675
-----------------------------------------------------------------------------------
total drift: 0.078280 0.005113 -0.080785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1295884247 eV
energy without entropy= -2429.1839228724 energy(sigma->0) = -2429.14769991
d Force =-0.1579527E-02[-0.381E-02, 0.647E-03] d Energy =-0.6696828E-02 0.512E-02
d Force = 0.9929532E+00[ 0.991E+00, 0.995E+00] d Ewald = 0.9929541E+00-0.902E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9161853E-03 (-0.4440297E-01)
number of electron 1276.0000573 magnetization
augmentation part 63.0242506 magnetization
free energy = -0.242913049565E+04 energy without entropy= -0.242918741975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2102593E-02 (-0.1123146E-02)
number of electron 1276.0000573 magnetization
augmentation part 63.0220803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
0.5329
free energy = -0.242912839306E+04 energy without entropy= -0.242920351719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.9500487E-03 (-0.2568990E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0227652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3107
0.4853 0.1362
free energy = -0.242912744301E+04 energy without entropy= -0.242920869609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5624949E-03 (-0.1421949E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0230824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
0.9150 0.8525 0.3870
free energy = -0.242912800550E+04 energy without entropy= -0.242920615519E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.3172063E-02 (-0.3618066E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0220113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
1.5509 0.8609 0.4350 0.4350
free energy = -0.242913117756E+04 energy without entropy= -0.242918758956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1713327E-02 (-0.4304367E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0251739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
1.9899 0.8828 0.7321 0.7321 0.3332
free energy = -0.242913289089E+04 energy without entropy= -0.242917732332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1393995E-02 (-0.2611872E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0248446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.2895 0.9825 0.9825 0.9669 0.3434 0.5561
free energy = -0.242913428489E+04 energy without entropy= -0.242916925820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1273975E-02 (-0.2310076E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0245902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
2.3686 1.0048 1.0048 0.9756 0.5163 0.3500 0.2525
free energy = -0.242913555886E+04 energy without entropy= -0.242916547590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2779268E-03 (-0.1824902E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0246836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
2.4625 1.0941 1.0941 0.9329 0.6579 0.3360 0.1809 0.1809
free energy = -0.242913583679E+04 energy without entropy= -0.242916556571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.4847141E-03 (-0.1129073E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0244739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
2.6494 1.1581 1.1581 0.9396 0.4069 0.4069 0.4665 0.4665 0.3212
free energy = -0.242913632150E+04 energy without entropy= -0.242916499147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1270138E-03 (-0.5573592E-05)
number of electron 1276.0000573 magnetization
augmentation part 63.0244700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
2.5607 1.1215 1.1215 0.9380 0.4089 0.4089 0.4698 0.4698 0.3168 0.2439
free energy = -0.242913619449E+04 energy without entropy= -0.242916509645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.1629095E-02 (-0.6190690E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0245225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.5980 2.5980 1.3861 1.3861 0.9389 0.8239 0.8239 0.4187 0.4187 0.3490
0.2850
free energy = -0.242913456539E+04 energy without entropy= -0.242916837842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) : 0.6282872E-02 (-0.6238188E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0222585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
2.7569 2.7569 1.3794 1.3794 0.9082 0.8324 0.8324 0.4169 0.4169 0.3467
0.2755 0.2292
free energy = -0.242912828252E+04 energy without entropy= -0.242919463902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.1271976E-02 (-0.8526296E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0224305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
2.8304 2.8304 1.6623 0.9501 0.9501 0.8548 0.8548 0.5583 0.4204 0.4204
0.3544 0.2902 0.2716
free energy = -0.242912955450E+04 energy without entropy= -0.242919375577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 15) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.2605450E-02 (-0.1822744E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0224127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.9377 2.9377 1.7627 0.9011 0.9011 0.9415 0.9415 0.5266 0.4286 0.4286
0.4200 0.4200 0.3491 0.2866
free energy = -0.242912694905E+04 energy without entropy= -0.242920356231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 16) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.3647464E-02 (-0.6902890E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0239788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
2.9345 2.9345 1.7658 0.9014 0.9014 0.9403 0.9403 0.5296 0.4301 0.4301
0.4227 0.4227 0.3492 0.2867 0.0061
free energy = -0.242912330158E+04 energy without entropy= -0.242921826931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 17) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.2879976E-03 (-0.1504148E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0238946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
2.9637 2.9637 1.7239 0.9020 0.9020 0.9413 0.9413 0.5384 0.4136 0.4136
0.3411 0.3411 0.3368 0.2793 0.2793 0.0612
free energy = -0.242912358958E+04 energy without entropy= -0.242921739463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 18) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.3613024E-03 (-0.3855523E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0243251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
3.0109 3.0109 1.7322 0.9567 0.9567 0.8685 0.8685 0.5859 0.5859 0.4316
0.4316 0.4259 0.4259 0.3516 0.2885 0.3612 0.1389
free energy = -0.242912322828E+04 energy without entropy= -0.242921933453E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1073225E-03 (-0.2208022E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0243883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
3.0204 3.0204 1.7551 0.9599 0.9599 0.8632 0.8632 0.5232 0.6186 0.6186
0.4391 0.4391 0.4290 0.4290 0.3517 0.2886 0.1577 0.1577
free energy = -0.242912333560E+04 energy without entropy= -0.242921852384E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4750786E-03 (-0.7429959E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0251173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
2.8798 2.8798 1.9917 1.8409 0.9300 0.9300 0.8546 0.8546 0.8049 0.8049
0.6711 0.6711 0.6292 0.4257 0.4257 0.3521 0.2887 0.1935 0.1935
free energy = -0.242912286052E+04 energy without entropy= -0.242922261923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 21) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.3592208E-03 (-0.6596770E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0241639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.8944 2.8944 2.1162 1.8501 0.9329 0.9329 0.8589 0.8589 0.7989 0.7989
0.6943 0.6943 0.6261 0.4257 0.4257 0.3521 0.2887 0.1938 0.1938 0.1101
free energy = -0.242912321974E+04 energy without entropy= -0.242922605818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 22) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.6010980E-04 (-0.1017588E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0238959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
2.9750 2.9750 2.3013 1.8308 0.9135 0.9135 0.8391 0.8391 0.7793 0.7793
0.7170 0.7170 0.6728 0.4258 0.4258 0.3521 0.2887 0.2620 0.2620 0.1939
0.1939
free energy = -0.242912327985E+04 energy without entropy= -0.242922674912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 23) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.1321732E-02 (-0.8888214E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0245613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.7586 2.7586 1.7782 1.8539 1.1682 0.8749 0.8749 0.9847 0.9847 0.8401
0.8401 0.6762 0.6762 0.7215 0.4255 0.4255 0.3520 0.2887 0.3847 0.3847
0.1941 0.1941
free energy = -0.242912195812E+04 energy without entropy= -0.242923309985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1372260E-02 (-0.1649457E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0237116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
2.7820 2.7820 2.0226 2.0226 1.9294 1.0059 1.0059 0.8759 0.8759 0.8590
0.8590 0.7796 0.7796 0.6371 0.6371 0.5816 0.4254 0.4254 0.2887 0.3519
0.3843 0.1941 0.1941
free energy = -0.242912333038E+04 energy without entropy= -0.242922812713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 25) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7589878E-03 (-0.7268241E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0236083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.9434 2.9434 2.0114 2.0114 1.9113 1.0422 1.0422 0.9100 0.9100 0.8575
0.8575 0.7663 0.7663 0.6307 0.6307 0.6143 0.4254 0.4254 0.2887 0.3530
0.3463 0.1941 0.1941 0.2673
free energy = -0.242912408937E+04 energy without entropy= -0.242922493355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 26) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2775441E-03 (-0.3274240E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0242394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
2.9749 2.9749 2.0142 2.0142 1.9116 1.0396 1.0396 0.9346 0.9346 0.8460
0.8460 0.7513 0.7513 0.6296 0.6296 0.6166 0.4254 0.4254 0.2887 0.3517
0.3653 0.1941 0.1941 0.2146 0.2146
free energy = -0.242912436691E+04 energy without entropy= -0.242922378980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 27) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) :-0.4343517E-04 (-0.2559881E-05)
number of electron 1276.0000573 magnetization
augmentation part 63.0241523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
3.0773 3.0773 2.0095 2.0095 1.8030 1.0781 1.0781 0.9638 0.9638 0.8828
0.8828 0.7762 0.7762 0.6303 0.6303 0.6120 0.4254 0.4254 0.2887 0.3520
0.3790 0.3790 0.4002 0.4002 0.1941 0.1941
free energy = -0.242912441035E+04 energy without entropy= -0.242922364936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 28) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.4657425E-03 (-0.3005196E-05)
number of electron 1276.0000573 magnetization
augmentation part 63.0241498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
3.3513 3.3513 1.9123 1.9123 1.4342 1.4342 1.2182 1.2182 1.3078 0.8627
0.8627 0.6365 0.6365 0.8078 0.8078 0.7032 0.7032 0.6437 0.6437 0.4254
0.4254 0.4352 0.4352 0.2887 0.3520 0.1941 0.1941
free energy = -0.242912487609E+04 energy without entropy= -0.242922157424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 29) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.2418435E-02 (-0.2172655E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0243033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
3.3846 3.3846 1.8810 1.8810 1.4181 1.4181 1.5136 1.5136 1.1921 0.9701
0.9701 0.6329 0.6329 0.7573 0.7573 0.8101 0.8101 0.5183 0.5183 0.4254
0.4254 0.4971 0.2887 0.3520 0.4243 0.4243 0.1941 0.1941
free energy = -0.242912729453E+04 energy without entropy= -0.242921324375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 30) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1040861E-02 (-0.1372224E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0242522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
3.4103 3.4103 1.8488 1.8488 1.5975 1.5975 1.3861 1.3861 1.3628 1.0035
1.0035 0.7929 0.7929 0.7461 0.7461 0.6315 0.6315 0.5828 0.5828 0.4814
0.4814 0.4254 0.4254 0.4287 0.4287 0.3520 0.2887 0.1941 0.1941
free energy = -0.242912833539E+04 energy without entropy= -0.242920968559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 31) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.6042811E-03 (-0.2793964E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0243514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
3.4197 3.4197 1.8189 1.8189 1.9849 1.6853 1.6853 1.3121 1.3121 0.9860
0.9860 0.7857 0.7857 0.7212 0.7212 0.6254 0.6254 0.5739 0.5739 0.6446
0.6446 0.4254 0.4254 0.2887 0.3520 0.4807 0.4274 0.4274 0.1941 0.1941
free energy = -0.242912893967E+04 energy without entropy= -0.242920877891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 32) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5208415E-03 (-0.1004231E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0242782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
3.4656 3.4656 2.5805 2.5805 1.7563 1.7563 1.8906 1.8906 1.1075 0.9814
0.9814 0.8337 0.8337 0.6287 0.6287 0.7541 0.7541 0.5728 0.5728 0.6806
0.6806 0.6070 0.6070 0.4254 0.4254 0.2887 0.3520 0.4266 0.4266 0.1941
0.1941
free energy = -0.242912946051E+04 energy without entropy= -0.242920898821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 33) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.2167510E-02 (-0.1076869E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0234064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
3.4899 3.4899 3.1507 3.1507 1.7685 1.7685 2.1953 1.9669 1.0025 1.0025
1.0393 0.8876 0.8876 0.6292 0.6292 0.7595 0.7595 0.5592 0.5592 0.7453
0.6174 0.6174 0.4254 0.4254 0.5753 0.5753 0.2887 0.3520 0.4262 0.4262
0.1941 0.1941
free energy = -0.242913162802E+04 energy without entropy= -0.242920394429E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 34) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1095693E-02 (-0.1104404E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0239128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
3.4905 3.4905 3.1707 3.1707 1.7687 1.7687 2.1867 1.9970 1.0019 1.0019
1.0422 0.8871 0.8871 0.6292 0.6292 0.7612 0.7612 0.7452 0.5587 0.5587
0.6145 0.6145 0.4254 0.4254 0.5763 0.5763 0.2887 0.3520 0.4263 0.4263
0.1941 0.1941 0.0391
free energy = -0.242913272371E+04 energy without entropy= -0.242920204104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 35) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2120117E-03 (-0.2365889E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0238829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
3.4894 3.4894 3.1191 3.1191 2.2541 1.7683 1.7683 1.8659 1.0049 1.0049
1.0515 0.8828 0.8828 0.6293 0.6293 0.7686 0.7686 0.7451 0.5586 0.5586
0.5983 0.5983 0.4254 0.4254 0.5824 0.5824 0.2887 0.3520 0.4263 0.4263
0.1941 0.1941 0.1559 0.1351
free energy = -0.242913293572E+04 energy without entropy= -0.242920191342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 36) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2101154E-03 (-0.9387545E-06)
number of electron 1276.0000573 magnetization
augmentation part 63.0239473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
3.4923 3.4923 3.1200 3.1200 1.7679 1.7679 2.1101 2.1101 1.0204 1.0204
1.0334 0.8639 0.8639 0.7772 0.7772 0.7401 0.7401 0.6291 0.6291 0.7389
0.1941 0.1941 0.5625 0.5625 0.4254 0.4254 0.4656 0.4656 0.5920 0.5920
0.2887 0.4264 0.4264 0.3520 0.3582
free energy = -0.242913272561E+04 energy without entropy= -0.242920218829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 37) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1203955E-02 (-0.2371062E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0234498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
3.4929 3.4929 3.4623 3.4623 1.7687 1.7687 1.9302 1.9302 1.2576 1.2576
1.0783 0.9777 0.9777 0.8148 0.8148 0.7873 0.7873 0.6290 0.6290 0.7590
0.5638 0.5638 0.1941 0.1941 0.5883 0.5883 0.4254 0.4254 0.2887 0.3520
0.4264 0.4264 0.4346 0.4346 0.3899 0.3899
free energy = -0.242913392956E+04 energy without entropy= -0.242920142768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 38) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1670098E-02 (-0.1304870E-03)
number of electron 1276.0000573 magnetization
augmentation part 63.0228093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
3.4926 3.4926 3.5465 3.5465 1.7685 1.7685 1.8711 1.8711 1.2544 1.2544
0.9855 0.9855 1.0962 0.8143 0.8143 0.6290 0.6290 0.7822 0.7822 0.1941
0.1941 0.5629 0.5629 0.7528 0.5461 0.5461 0.5925 0.5925 0.4254 0.4254
0.2887 0.4261 0.4261 0.3520 0.3544 0.3213 0.3213
free energy = -0.242913559966E+04 energy without entropy= -0.242920122477E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 39) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3314898E-03 (-0.2094696E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0229594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
3.4930 3.4930 3.7048 3.7048 1.7694 1.7694 2.1052 1.4339 1.4339 1.2015
1.2015 0.9552 0.9552 0.8340 0.8340 0.6290 0.6290 0.7938 0.7938 0.6674
0.6674 0.1941 0.1941 0.5620 0.5620 0.7401 0.4254 0.4254 0.5939 0.5939
0.2887 0.3520 0.4266 0.4266 0.4547 0.4547 0.3864 0.3864
free energy = -0.242913526817E+04 energy without entropy= -0.242920142800E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 40) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.5395426E-03 (-0.5103741E-04)
number of electron 1276.0000573 magnetization
augmentation part 63.0225721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
3.4937 3.4937 3.9606 3.9606 2.3260 2.0980 2.0980 1.7726 1.7726 1.0218
1.0218 1.0201 1.0201 1.0054 1.0054 0.6290 0.6290 0.7908 0.7908 0.8060
0.8060 0.8133 0.1941 0.1941 0.5628 0.5628 0.4254 0.4254 0.5815 0.5815
0.5707 0.5707 0.2887 0.3520 0.4259 0.4259 0.4259 0.3733 0.3733
free energy = -0.242913580771E+04 energy without entropy= -0.242920099295E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 41) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7457343E-03 (-0.4327912E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0223587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
3.4938 3.4938 3.9675 3.9675 2.3255 2.1428 2.1428 1.7728 1.7728 1.0211
1.0211 1.0339 1.0339 1.0024 1.0024 0.6290 0.6290 0.7906 0.7906 0.8047
0.8047 0.8129 0.5628 0.5628 0.1941 0.1941 0.4254 0.4254 0.5774 0.5774
0.5719 0.5719 0.2887 0.3520 0.4259 0.4259 0.4228 0.3729 0.3729 0.0813
free energy = -0.242913655345E+04 energy without entropy= -0.242920140098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 42) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1362941E-03 (-0.1218510E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0221534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
3.9772 3.9772 3.4938 3.4938 2.3224 2.1717 2.1717 1.7729 1.7729 1.0270
1.0270 1.0304 1.0304 0.9960 0.9960 0.7914 0.7914 0.8068 0.8068 0.6290
0.6290 0.8184 0.5629 0.5629 0.1941 0.1941 0.5811 0.5811 0.4254 0.4254
0.5727 0.5727 0.2887 0.3520 0.4259 0.4259 0.4264 0.3733 0.3733 0.1873
0.1873
free energy = -0.242913668974E+04 energy without entropy= -0.242920152475E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 43) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) : 0.7495022E-05 (-0.5649367E-06)
number of electron 1276.0000574 magnetization
augmentation part 63.0221534 magnetization
free energy = -0.242913668225E+04 energy without entropy= -0.242920152081E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4371 2 -89.2047 3 -87.7406 4 -88.6487 5 -88.9715
6 -89.3077 7 -89.3004 8 -88.9048 9 -88.1647 10 -88.9286
11 -88.7795 12 -87.5497 13 -88.5731 14 -88.5516 15 -87.9683
16 -88.4439 17 -89.3421 18 -88.3389 19 -89.4760 20 -89.0866
21 -87.2598 22 -88.6928 23 -87.7455 24 -88.5031 25 -88.9800
26 -88.1515 27 -88.5691 28 -88.0636 29 -88.7074 30 -88.0853
31 -88.1181 32 -88.6200 33 -88.5567 34 -87.8354 35 -87.7488
36 -88.1254 37 -88.4954 38 -88.2443 39 -88.2198 40 -88.4187
41 -88.0426 42 -88.0838 43 -88.7068 44 -89.1420 45 -89.3395
46 -88.6524 47 -87.8805 48 -88.4250 49 -87.9080 50 -88.7535
51 -88.4547 52 -89.1838 53 -88.9849 54 -87.3814 55 -89.0374
56 -88.3471 57 -88.9549 58 -88.4513 59 -88.6901 60 -88.1583
61 -89.2253 62 -89.0245 63 -88.8424 64 -89.1514 65 -89.4144
66 -88.5279 67 -88.6975 68 -88.7848 69 -88.1098 70 -75.1598
71 -75.5562 72 -75.2934 73 -75.0643 74 -75.1343 75 -74.8438
76 -75.1652 77 -75.4507 78 -74.9797 79 -75.3816 80 -75.0226
81 -74.6648 82 -74.7858 83 -75.1850 84 -75.4389 85 -74.9509
86 -75.0490 87 -74.8193 88 -75.2337 89 -75.3179 90 -75.3384
91 -75.0160 92 -75.7135 93 -75.3048 94 -74.9769 95 -75.1030
96 -75.3718 97 -74.3365 98 -75.0438 99 -75.1015 100 -75.4120
101 -75.2212 102 -74.5720 103 -74.6278 104 -75.2005 105 -75.2313
106 -75.3086 107 -74.8964 108 -75.1109 109 -74.8940 110 -75.4409
111 -75.0774 112 -74.7596 113 -74.9061 114 -74.6579 115 -75.1889
116 -74.4865 117 -75.4078 118 -75.0179 119 -74.7585 120 -74.7970
121 -74.7481 122 -75.2108 123 -74.9436 124 -75.5484 125 -74.2809
126 -75.1171 127 -75.0365 128 -74.8595 129 -75.2861 130 -74.9384
131 -74.7802 132 -75.2931 133 -75.1265 134 -75.1596 135 -74.6442
136 -74.6575 137 -74.8593 138 -74.9209 139 -75.1908 140 -75.0651
141 -75.0568 142 -75.3885 143 -75.1865 144 -74.3677 145 -74.9246
146 -75.2210 147 -75.2052 148 -75.2133 149 -75.2110 150 -74.3773
151 -75.0302 152 -75.1028 153 -74.9886 154 -75.1550 155 -75.0021
156 -75.1861 157 -74.5821 158 -75.2465 159 -75.1990 160 -75.1971
161 -75.0850 162 -75.4210 163 -75.3259 164 -75.0353 165 -75.2264
166 -74.9145 167 -74.8920 168 -74.9413 169 -74.7948 170 -74.6106
171 -75.4206 172 -52.2705 173 -52.7741 174 -52.6482 175 -52.6435
176 -52.3538 177 -52.2183 178 -52.3493 179 -52.3076 180 -52.1729
181 -52.6933 182 -52.6792 183 -52.6328 184 -52.6649 185 -52.4653
186 -52.3128 187 -52.2937 188 -52.4243 189 -52.0840 190 -52.3091
191 -52.2181 192 -51.9976 193 -52.5204 194 -52.5550 195 -52.4560
196 -52.4019 197 -52.3838 198 -54.0185 199 -52.4070 200 -52.2436
201 -55.8217 202 -52.3470 203 -52.3216 204 -52.1869 205 -52.3491
206 -53.8670 207 -52.2569 208 -52.5761 209 -52.3786 210 -52.0085
211 -52.1496 212 -51.8469 213 -52.4515 214 -51.8980 215 -52.2211
216 -52.6060 217 -35.5406 218 -34.8371 219 -34.7494 220 -35.3095
221 -34.9848 222 -34.6729 223 -35.2245 224 -35.1523 225 -35.2326
226 -35.0002 227 -35.2474 228 -35.1071 229 -39.5643 230 -38.0416
231 -39.3027 232 -38.5746 233 -38.2129 234 -38.8311 235 -38.9185
236 -37.8472 237 -38.3194 238 -39.3898 239 -38.3154 240 -39.3306
241 -34.8044 242 -35.8231 243 -34.7776 244 -35.2374 245 -34.9301
246 -35.4191 247 -35.3008 248 -39.7623 249 -34.9004 250 -35.1437
251 -34.9303 252 -34.7860 253 -34.8728 254 -34.8846 255 -34.9347
256 -35.1593 257 -38.8492 258 -35.1129 259 -35.0952 260 -35.0192
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.69201 -9192.60092 -8239.79486 -593.44106 -252.41926 -628.41385
Hartree 10528.88616 10756.59889 11577.50695 -381.81713 -141.52080 -554.62000
E(xc) -5347.60515 -5348.30676 -5348.48042 -0.27293 -0.92374 -0.30875
Local -17251.33383-17436.48576-19237.72675 962.95089 335.85462 1185.47174
n-local -909.12464 -911.16844 -914.65337 -4.26929 3.87804 -2.48730
augment 346.26856 347.01045 349.59464 1.17985 2.09675 0.97674
Kinetic 20562.09144 20560.45272 20579.51841 17.28635 49.98110 -6.55340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8950813 -27.8854346 -37.4210224 1.6166807 -3.0532983 -5.9348368
in kB -7.5214737 -9.5793006 -12.8549985 0.5553677 -1.0488795 -2.0387556
external PRESSURE = -9.9852576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.379E+02 0.859E+02 0.529E+01 -.415E+02 -.929E+02 -.543E+01 0.366E+01 0.697E+01 0.144E+00 -.484E-02 -.778E-02 -.321E-03
0.798E+01 -.511E+01 -.235E+02 -.850E+01 0.399E+01 0.264E+02 0.528E+00 0.114E+01 -.296E+01 -.107E-02 -.376E-02 0.254E-01
-.423E+02 -.487E+02 -.368E+01 0.472E+02 0.543E+02 0.494E+01 -.494E+01 -.563E+01 -.126E+01 0.189E-01 0.306E-01 -.468E-02
-----------------------------------------------------------------------------------------------
0.127E+03 0.834E+02 0.178E+02 -.257E-11 0.191E-11 0.243E-11 -.126E+03 -.834E+02 -.173E+02 -.300E+00 0.823E-01 -.602E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16401 0.82907 15.93702 -0.006598 -0.013178 -0.001623
3.83282 1.28101 7.95566 0.024749 -0.009397 0.011765
1.11285 4.07397 1.93553 0.006815 0.032193 -0.107032
4.31993 5.42597 5.02786 0.016502 0.005667 0.011217
0.85220 1.43842 8.63806 -0.009320 0.007319 0.019250
2.92062 1.27665 15.01516 0.019864 -0.018762 -0.008424
0.12228 3.15141 11.11156 -0.032439 0.025555 0.018152
2.89339 3.40102 12.69644 -0.011829 0.010707 -0.009963
0.96687 6.21014 16.45968 -0.026310 0.037675 -0.054057
4.50326 7.31268 7.52983 0.004282 0.016749 0.004358
1.39501 10.84156 2.37542 0.013905 0.016391 -0.011712
4.36750 9.95357 2.62606 0.015748 0.011397 0.000156
1.68927 6.49667 8.04300 0.017765 0.011867 0.015486
3.53338 5.55561 14.79661 0.013768 0.006927 -0.002276
0.33120 12.00398 10.64710 -0.012768 -0.017599 0.006930
4.24039 10.74986 12.90172 -0.000918 -0.004272 0.017702
1.65679 12.86539 16.76007 0.000176 -0.013155 0.002176
3.93144 14.29036 4.60511 -0.006324 -0.010586 0.010648
1.18055 15.71503 1.43540 -0.013774 -0.038840 -0.002273
3.44075 0.21473 3.04013 -0.009363 -0.022830 -0.016963
2.22114 12.63432 8.16577 -0.008181 -0.003270 0.012520
4.26191 12.85066 15.16673 -0.005333 0.012904 0.003015
0.67257 16.10434 10.86575 -0.013039 -0.006790 0.008014
2.85905 15.24770 13.58514 -0.004262 0.005393 -0.003992
5.75461 1.06650 16.09752 0.005081 -0.003351 -0.004494
10.74187 0.17395 6.25144 0.007389 -0.028474 0.017000
8.00389 3.11762 0.31147 0.001140 0.021288 -0.040647
10.72552 4.76755 2.95086 -0.072195 0.050671 -0.075542
6.47282 0.25521 9.14867 0.018787 -0.005034 0.012158
9.42026 1.29903 13.41359 0.024346 0.024062 0.000786
8.15148 2.71607 8.21249 -0.014327 -0.002708 0.027830
9.91340 5.04045 9.46387 -0.010414 0.007215 0.069553
7.83044 5.00623 14.71275 0.022598 0.030015 -0.002288
11.83651 4.83331 5.90577 -0.085992 -0.000061 -0.013116
7.50133 7.59224 16.30938 0.032642 0.012618 -0.005522
9.07999 9.75928 2.56896 -0.023742 0.016493 -0.012999
7.26417 8.12247 7.72832 -0.014010 0.002099 0.017660
9.13793 6.05724 12.28124 0.028996 0.035147 0.051440
8.95486 10.91913 13.93224 0.030001 -0.009598 0.013652
10.31113 14.49508 16.72387 0.000753 -0.019921 -0.008520
10.73398 12.69930 8.24262 -0.002148 -0.011966 0.002315
7.36612 14.80650 3.37747 0.008077 -0.010117 -0.018543
7.00051 12.24417 8.35142 -0.005199 0.006786 0.008105
11.35069 11.81503 15.58961 -0.004223 -0.038894 -0.007173
6.87399 14.27064 10.85081 0.011128 -0.009573 0.008624
9.46104 15.08639 12.35103 0.003744 -0.012815 0.007983
15.44780 0.83311 6.14347 0.015370 -0.031410 0.008255
13.53565 4.96054 1.75139 0.054598 0.321803 -0.098663
15.71990 5.29477 4.11065 0.035951 0.059432 -0.067198
11.66895 0.95069 9.15040 -0.001479 -0.001549 0.027105
13.94602 1.11518 15.03058 -0.011807 -0.010389 -0.027804
12.82431 3.77775 9.60110 0.015331 -0.014833 0.114060
14.51360 4.95285 11.90813 -0.027684 0.075269 0.067752
13.15400 6.50880 15.66385 -0.176557 -0.003215 -0.065395
0.08118 7.83495 5.73323 0.026580 0.017980 0.027657
12.06453 9.05258 3.10509 -0.017047 0.021986 -0.049563
16.41216 10.72119 4.89518 -0.011349 0.026994 -0.019620
14.68792 8.74175 7.79833 -0.005763 0.021448 0.017797
14.93487 7.62589 13.18029 -0.095125 -0.052512 0.189787
12.15646 8.12185 9.37762 0.004777 0.027735 0.043273
15.04835 10.72277 12.58144 -0.027833 -0.070992 0.011842
13.10617 11.23566 1.31440 0.002563 -0.019327 -0.059265
16.26522 13.33990 6.48979 0.000658 0.006103 0.000934
13.40671 13.86020 2.82353 0.000201 -0.012383 -0.021386
16.00148 15.24175 3.95953 0.007355 -0.028396 -0.011280
13.70817 12.35989 7.63046 -0.007932 -0.006223 0.009286
15.87987 12.47855 15.01433 0.002286 -0.016109 -0.012339
12.18320 15.32130 11.05253 0.014987 -0.007260 0.029790
13.83216 14.59708 15.03288 -0.014625 -0.005205 -0.008317
0.14483 16.63089 0.58018 -0.008180 0.016747 -0.019635
4.55658 2.69262 7.46748 0.010889 0.004577 0.002470
4.78567 6.10614 6.45332 0.003935 -0.008041 -0.009462
3.06412 6.27457 4.38239 -0.003537 0.005104 -0.024208
2.47838 1.68558 8.76459 -0.020330 0.005145 0.012254
0.51965 16.66882 9.30123 0.001357 0.000205 0.003702
2.91146 2.00894 13.56330 -0.000250 -0.003692 0.001882
0.11362 2.60951 9.56288 0.002451 -0.005607 -0.008194
2.65312 4.62955 13.75227 0.005886 -0.013563 -0.020463
1.62066 3.41537 11.65726 0.004839 0.000702 0.001601
1.58814 1.69054 15.85974 -0.003595 0.002991 0.004230
0.94379 5.55884 1.20527 0.017301 -0.027510 0.048682
2.96216 10.84941 2.75115 -0.011262 -0.007710 -0.000062
3.23357 6.92948 8.47418 -0.001055 -0.007687 0.006819
1.36752 7.16712 6.53132 -0.037202 0.024646 -0.035377
4.58972 11.47186 14.33684 -0.005763 0.007506 -0.000004
5.45163 9.71441 12.46890 -0.002551 -0.005387 0.001909
2.49301 6.25916 15.84111 -0.009766 0.009769 0.015815
1.08858 11.79220 1.08269 0.009302 0.016490 -0.005169
4.21191 15.55974 3.57870 0.002076 0.006361 -0.001028
1.55117 14.35704 0.63963 -0.008955 0.008903 0.005790
3.56650 0.25200 6.71735 -0.003023 -0.016442 -0.010332
2.46393 0.81674 4.25727 0.009611 0.027060 0.014267
2.55377 16.56745 1.70970 0.013238 0.014308 0.013114
3.51155 13.85348 14.11566 0.012361 -0.013734 0.013640
2.95855 16.34364 14.81304 -0.001490 0.020374 -0.000775
5.58381 13.98790 11.82895 0.003004 -0.011510 -0.004780
3.67247 15.78694 12.28211 0.001079 -0.006070 0.001470
3.20219 12.51564 16.38861 -0.014884 0.005370 -0.000428
0.77112 12.77693 15.39067 0.005114 0.002383 0.012223
5.75376 0.13977 0.72034 0.011994 -0.007889 0.016994
6.75899 2.31860 16.36388 0.008092 0.002721 0.007314
11.29953 4.35376 4.42726 0.041520 -0.035079 0.052258
11.97203 5.37551 2.05663 -0.031502 -0.024335 0.009743
9.41615 15.97087 6.78720 -0.012389 0.005953 0.001253
4.86643 0.56325 8.97851 -0.004901 -0.000695 0.001828
6.69027 15.77014 10.27265 -0.005438 0.019502 -0.022583
9.66504 5.08033 11.07647 -0.000997 -0.004460 -0.044950
11.39912 4.41954 9.18990 -0.018975 0.006172 -0.026555
8.77231 4.12582 8.76748 -0.026684 -0.009390 -0.026013
4.24661 1.72770 15.88841 -0.021622 0.004004 -0.012805
8.46249 4.31888 16.06297 -0.015966 -0.024324 0.026669
7.29394 6.50651 15.06645 0.001098 -0.018940 -0.001463
10.50160 8.92992 2.63586 0.023929 0.010887 0.025962
9.30393 11.22133 1.83796 0.028724 -0.028460 -0.007739
5.86237 7.54166 8.41711 -0.002281 -0.007985 -0.021107
7.15314 2.99446 6.94231 0.018098 -0.000413 -0.017344
8.36535 8.48356 8.91234 0.003049 0.001699 -0.010513
10.27732 10.78608 14.92371 -0.000981 0.029269 -0.007015
9.35251 11.52772 12.45320 -0.004644 0.007874 -0.001360
9.04644 5.11017 13.62467 -0.017761 0.015518 -0.013916
4.64009 4.66709 15.61876 0.000049 0.013129 -0.004476
8.93740 15.34525 16.31480 -0.003601 -0.004957 0.007017
12.94188 13.05534 4.16979 -0.009625 0.003291 0.006858
7.33425 15.53496 1.84355 0.000862 0.000961 -0.006512
9.84133 14.02763 8.51631 -0.006900 0.025279 -0.021817
6.97783 13.12662 6.96526 -0.004167 0.004565 -0.016563
5.69662 11.24024 8.50401 -0.010129 -0.027224 -0.018344
12.76763 11.82757 14.80810 -0.004657 0.009312 -0.008355
6.94274 13.14179 9.70522 -0.000584 0.008494 0.022578
9.03583 16.65768 12.48332 -0.001662 -0.013661 0.000962
10.63476 14.85724 11.25642 0.010018 0.009518 0.007990
8.19809 14.18447 11.79877 -0.006493 -0.004199 -0.007152
10.61632 13.27411 15.66766 0.002523 0.016945 0.007606
12.21921 14.89701 2.35902 -0.007073 -0.005928 0.007227
13.64840 3.37725 1.31723 0.028333 -0.156497 -0.088849
14.40047 5.19010 3.13146 0.012031 -0.032611 0.048719
11.49960 0.91435 7.52985 0.004886 0.005571 0.000309
12.30824 16.22549 9.69265 -0.007446 -0.003744 0.004111
13.95593 1.46584 13.38645 0.014018 -0.008677 0.007869
12.70516 2.14616 9.59853 -0.006179 -0.000283 -0.010369
14.37610 6.58486 12.00227 0.004979 -0.060988 -0.045301
15.92094 4.53449 11.13659 0.039491 -0.044443 -0.029877
13.26478 4.29406 11.09393 -0.032909 -0.016607 -0.058491
12.52465 1.56867 15.66485 -0.001181 -0.010991 0.013055
10.00811 0.80617 14.89132 -0.003677 -0.009119 0.002988
0.51691 9.39309 5.43873 0.003591 -0.038864 0.011129
16.36503 11.72738 6.16912 -0.005871 0.001025 0.003897
0.52841 11.41125 3.64911 -0.003335 -0.001896 0.006856
15.46207 7.75539 6.72952 0.022797 -0.014477 -0.030161
10.85147 6.04705 6.41196 -0.035968 -0.055099 -0.066266
13.93640 4.25836 8.49401 0.013396 0.020403 -0.042992
14.55023 9.18235 12.78608 0.015916 0.062709 -0.021478
13.62194 7.86085 8.66701 0.020113 0.001025 -0.011233
15.84641 11.26086 13.91229 0.005120 0.037046 0.036190
16.06043 10.80109 11.30721 0.024472 0.022414 -0.034800
13.68450 11.61902 12.35422 0.000185 0.028858 -0.010918
14.21298 7.23732 14.58153 0.104812 0.047878 -0.113722
12.59477 10.60246 2.75903 -0.027300 -0.037484 0.040367
16.33315 14.09353 5.04519 0.000266 -0.001831 0.016226
13.70276 12.72464 1.66933 -0.005468 0.009867 0.018281
15.83796 16.66910 4.72595 -0.007969 0.025712 0.012855
0.57026 15.38773 2.91548 -0.007403 0.007450 -0.001866
14.70860 14.80242 3.08122 0.004048 0.007221 0.000582
14.78663 13.51767 7.19572 0.008241 0.005680 -0.004919
12.39026 13.04749 8.35855 0.009706 -0.003678 -0.011737
11.08134 8.26072 8.10587 -0.004431 -0.004973 -0.037519
15.17718 13.83352 14.41850 -0.013419 -0.005758 0.009293
13.09275 13.95196 10.84789 -0.011112 0.018504 0.007850
14.19250 16.18430 15.19914 -0.003513 0.005377 -0.006621
12.55594 16.13024 12.39870 -0.010062 -0.028721 -0.035758
11.73665 11.36872 0.37376 0.020856 0.010124 0.027956
2.92692 3.62237 1.92251 0.000180 -0.003080 0.017464
5.72151 5.27193 3.83900 -0.009690 -0.002981 -0.004024
0.40143 1.47146 6.83876 -0.009487 -0.006976 -0.011427
4.44522 3.53777 11.70268 -0.017238 0.000295 0.006917
15.38246 1.96235 15.84131 0.016993 -0.009903 0.014333
4.00666 8.37443 1.69083 -0.013643 0.002801 -0.012668
0.33447 7.95198 16.59220 0.004501 -0.014437 0.015151
4.87404 9.54702 4.37058 -0.006862 -0.006286 -0.003409
5.58270 11.08244 1.78560 -0.018121 -0.011950 -0.003300
1.61630 4.67727 7.74895 0.012056 0.014150 -0.011164
4.38617 6.86093 13.79599 0.003895 -0.005101 0.002606
0.62269 7.07751 9.43582 0.013860 -0.013674 -0.013026
2.57254 9.95555 13.01143 0.005252 -0.009943 -0.002270
0.09776 7.47370 13.21527 0.016323 0.006395 -0.029023
3.02276 11.73664 6.71438 -0.004947 -0.003159 -0.016095
0.95057 13.90276 7.57784 -0.016057 -0.006773 -0.000469
1.38221 11.34265 9.27058 -0.005364 0.007535 -0.001425
3.52924 13.58171 9.11053 -0.000826 0.004859 0.000204
10.15531 1.35902 4.94932 -0.009020 0.002102 -0.011489
9.33226 5.97585 3.08769 0.012133 -0.034867 -0.024443
10.70664 2.36578 12.64926 -0.016390 -0.007219 0.007314
7.34555 1.81115 9.63367 -0.002299 -0.015816 -0.017564
6.22897 0.09165 14.60770 -0.001112 -0.000546 -0.002680
8.39494 10.02409 4.26850 0.011039 0.015441 -0.004097
10.44406 11.92654 6.57622 0.001335 0.003545 -0.011200
7.94656 6.92360 6.51436 -0.002454 -0.003093 -0.009836
7.98740 9.20246 10.11206 -0.003942 0.006729 0.016036
10.29450 7.46556 12.60845 -0.019629 -0.010571 -0.011311
12.11733 9.63936 10.43154 0.005701 -0.028747 -0.020631
6.78950 0.15530 1.67732 -0.004484 0.000628 -0.010299
6.51276 9.11198 15.89137 0.002208 -0.001430 -0.006055
9.00932 14.04957 3.73650 0.003194 -0.007260 0.013012
11.88644 15.57540 5.57317 -0.017631 0.012701 0.021601
5.82493 13.54094 15.85696 -0.008949 -0.008694 -0.007399
13.06184 2.26308 1.98977 0.053215 0.013477 0.063326
14.28995 2.18046 5.60080 -0.005765 0.021046 -0.009657
16.36901 7.05362 4.10822 0.006925 -0.026085 0.030787
0.41823 4.11391 3.66969 -0.017108 -0.018891 0.066698
14.67690 16.50321 7.48688 -0.005944 0.016432 -0.014411
14.21273 5.96888 0.35714 -0.000474 -0.049737 0.048567
11.88165 7.78308 16.14283 0.113064 -0.078456 -0.010470
12.31029 8.72481 4.89617 -0.011540 -0.006533 0.018037
12.30581 5.03121 14.90210 0.106004 0.100834 0.057279
15.65852 15.84196 11.55283 0.016515 -0.004793 0.008771
14.38088 10.10460 0.59577 -0.003899 0.019442 0.001616
3.82310 4.04540 5.37738 0.002784 -0.003193 0.003068
1.42630 0.44844 11.64264 0.001715 0.001159 0.000654
10.26294 3.50317 2.30735 0.017424 -0.002745 0.005324
6.95875 16.38456 7.84193 -0.007483 0.004741 0.002818
6.74117 4.20580 14.13115 0.003626 -0.001178 -0.003102
8.95482 7.89784 16.42455 -0.020182 -0.005458 0.000792
6.88388 9.39626 7.03771 -0.001037 0.011352 -0.005704
6.30949 13.75779 3.42646 -0.012535 -0.003323 -0.003654
8.25472 11.48090 8.30222 0.009848 -0.011912 -0.006094
9.82373 14.52356 13.65979 -0.000658 0.012271 -0.004152
14.56261 4.36974 13.26337 0.003151 0.000746 -0.010990
15.67773 9.36776 8.70679 -0.006402 -0.004015 -0.012221
4.09308 3.25801 6.81517 -0.006175 0.007274 -0.004689
4.42501 15.19743 12.01294 -0.006109 0.005786 0.000636
8.57194 16.42761 6.95934 0.008921 -0.010841 0.004378
10.12055 11.29982 1.29591 -0.034586 -0.008971 0.018645
6.17951 2.93490 7.12165 -0.020620 -0.000251 -0.001334
4.46212 3.73633 15.85929 -0.002460 -0.009655 -0.004678
12.78250 12.10383 3.98344 -0.006190 -0.005608 0.001508
9.66480 14.70674 7.80885 0.003433 -0.013429 0.025262
12.88052 11.77240 13.81908 0.001238 -0.002799 0.012411
14.81033 1.73916 13.00326 -0.019776 0.002264 0.008792
11.11627 6.77019 7.02808 0.015701 0.069071 0.089897
14.85972 4.02874 8.70159 0.002933 0.010140 0.005289
0.19115 16.56486 14.79111 0.001590 0.004382 0.002353
16.14151 2.14660 11.98547 0.004064 0.008449 -0.008433
0.16392 5.32555 15.56419 0.022024 0.005139 0.004220
0.92177 9.47909 2.07220 -0.000489 -0.004498 0.005628
16.08276 13.05736 10.14196 0.000336 -0.007208 0.002129
4.27495 11.77927 11.81440 -0.001852 0.006047 -0.002344
2.56640 14.41627 5.17196 0.000423 0.001591 0.005068
1.51936 0.56916 4.22612 -0.018470 -0.010771 -0.006517
1.43562 14.83729 10.78394 -0.002061 0.008473 -0.001579
9.15151 2.19840 0.51695 -0.000223 -0.005698 0.007798
9.26748 1.91796 7.67179 -0.000297 0.007106 -0.003809
7.03844 6.94718 0.81248 -0.003348 -0.000006 0.005642
8.15612 8.91362 1.76122 0.000359 0.005456 0.010955
7.75898 6.52989 11.94096 -0.001538 -0.005740 -0.005069
8.49525 9.52753 13.73929 -0.004043 -0.001489 -0.005573
11.42148 15.47571 16.60143 -0.004809 -0.001285 0.000255
8.25735 15.30110 0.27281 0.006999 0.001783 -0.004508
7.03246 15.89204 4.34724 -0.003054 0.012201 0.009125
10.35668 1.18381 9.78906 0.008718 -0.004893 0.000199
15.20572 12.10146 16.25401 0.010764 0.011602 -0.001014
12.69297 14.42339 14.12110 0.015396 0.001587 0.023787
3.51598 4.51886 1.68339 0.018340 0.021905 -0.014739
5.40981 4.74108 2.92941 0.000522 -0.002410 -0.004100
5.33389 3.55655 12.35072 -0.000645 0.002253 -0.004742
0.05399 8.15942 0.86840 0.006026 0.003118 -0.017275
6.58920 10.65557 1.70891 -0.013599 0.003905 -0.001847
0.57001 4.36178 7.64787 -0.020910 -0.003691 -0.000711
5.20238 6.42159 13.20607 0.006140 0.004310 -0.004156
0.68595 8.16391 9.58135 -0.000116 0.006094 0.003015
0.48365 7.72709 12.21811 0.002132 -0.005639 0.012726
2.39679 11.71701 5.81347 0.009894 0.003471 0.007386
4.03380 14.29066 8.43493 0.004574 -0.002754 0.008201
9.34893 2.02035 5.29503 -0.012868 0.001857 0.004094
8.49385 5.47541 3.59080 -0.021139 -0.007331 0.007323
6.22613 0.72239 13.70878 -0.001368 -0.005230 0.006237
10.71997 10.86199 6.60056 -0.005724 0.006322 -0.002218
11.09224 9.96785 10.64963 -0.007223 0.011155 0.006485
7.61370 0.81543 1.35591 0.000513 -0.003117 0.002429
6.93128 10.00056 16.37999 -0.003072 -0.009535 -0.001398
12.23420 14.88489 6.35164 0.004419 -0.004263 0.005004
6.35473 12.78579 16.45194 0.002002 0.007634 0.001433
15.36725 15.78327 7.93184 0.004608 -0.005409 0.009356
11.22043 7.38648 0.16140 -0.005429 0.035420 -0.007343
11.40755 4.79441 15.49179 0.021928 -0.018849 -0.032461
15.05182 0.05419 11.34741 -0.001161 -0.007481 -0.001435
14.21103 9.09101 0.98093 0.003526 0.006741 -0.002059
3.14610 2.85305 1.17067 0.004377 -0.009594 -0.016893
6.12184 6.25046 3.53978 0.005252 0.006963 -0.001609
4.44917 4.44137 11.07571 0.000252 -0.003395 -0.000783
16.12635 8.10986 15.97010 0.004599 -0.004872 -0.001783
5.22680 11.30745 0.77407 0.007840 -0.003426 0.025293
2.13105 4.42062 6.81213 0.001797 0.003040 -0.006803
4.80300 7.64263 14.44213 0.004644 -0.001011 -0.000409
16.24926 6.78762 9.33662 -0.007184 0.003979 0.003400
0.42696 6.45331 13.45549 -0.002916 -0.002098 -0.000464
3.23729 10.69226 6.98219 -0.001545 0.005013 -0.004785
4.27734 12.88502 9.50414 0.000164 0.000894 0.002274
10.96254 1.99544 4.56615 0.001915 0.005134 0.002737
8.99035 6.32064 2.10195 -0.003376 -0.003084 -0.012634
5.52838 15.94696 14.44234 0.004785 -0.003910 -0.000739
11.02339 12.42368 5.78524 -0.007338 -0.007377 0.011426
12.62783 10.48299 9.94824 0.012434 0.009143 -0.008775
6.38732 0.51378 2.63836 -0.011644 0.010485 0.012615
6.54205 9.29189 14.80911 0.000185 -0.005372 0.023752
11.38492 14.98504 4.80192 -0.007821 -0.011808 -0.012839
5.62626 14.40506 16.50578 0.004727 -0.010011 -0.000842
13.75725 15.98509 7.21581 -0.003076 0.003303 -0.001313
11.26202 8.05893 15.28037 0.003727 0.002744 0.028633
12.93071 4.13027 14.89377 -0.060584 0.020293 -0.018935
15.16719 14.98744 11.07161 0.000923 0.005851 0.004615
14.34736 10.06610 16.26452 -0.003317 -0.007189 0.023500
3.24308 3.24648 2.90465 0.022335 -0.001073 0.004412
6.52378 4.69062 4.31766 0.011110 -0.006611 0.007565
4.51385 2.65888 11.04488 0.002277 0.007295 0.000536
1.10325 8.67994 16.29827 0.001665 0.007187 -0.000946
5.65411 12.03239 2.33384 0.003155 -0.012439 -0.002710
2.07935 4.11330 8.56558 0.003597 -0.017339 0.012693
3.64489 7.29855 13.11214 0.002678 0.001622 -0.001672
1.00952 6.58797 10.34267 -0.007639 0.004283 0.005537
0.54716 8.16816 13.93312 0.006661 -0.008311 0.001292
3.98571 12.20115 6.45636 0.001988 -0.004570 -0.006971
3.11246 14.16767 9.94012 0.001210 -0.010830 -0.008397
9.76837 0.75856 4.10985 -0.000098 0.006527 -0.008829
9.62262 6.84886 3.68320 0.004152 0.009988 0.015432
7.22857 16.33516 14.72910 -0.003131 -0.001577 0.001486
9.37945 12.00172 6.32384 0.011868 -0.000460 0.002338
12.61584 9.45564 11.38983 0.007379 -0.013674 0.003526
5.46332 9.02549 16.19903 0.010577 0.009221 -0.000073
12.76903 16.03702 5.11112 0.010156 -0.001059 -0.005365
6.49322 13.85179 15.04280 0.001556 -0.003361 0.010449
14.43370 0.54928 8.27925 -0.003291 0.006107 0.013135
12.33647 8.70535 16.51875 -0.043183 -0.011156 -0.003560
11.97109 5.23125 13.87520 0.008783 -0.033938 0.050932
15.67688 15.65695 12.63492 -0.003424 0.001634 -0.010632
15.38574 10.42350 0.89987 -0.011199 -0.004931 0.000152
7.52917 3.69186 1.59780 -0.001910 -0.002646 0.016786
8.13727 2.02972 13.59138 -0.003949 -0.003293 0.000940
12.84934 8.10081 2.28069 -0.008484 0.002779 0.009274
13.96707 9.75821 7.00539 0.005059 -0.008298 -0.004897
1.15340 0.76341 6.44804 0.003813 -0.009070 -0.011488
15.67245 2.85905 15.26896 -0.004004 0.006741 -0.003498
3.31820 7.73771 2.26637 0.000317 -0.000979 -0.007474
5.69651 8.81917 4.40124 -0.013513 0.006321 -0.001608
2.29850 9.42637 12.08812 0.000499 0.002313 0.007346
0.52218 14.38571 8.46660 0.005255 -0.003589 0.006123
0.74548 10.72418 8.61553 0.002917 -0.000481 0.001632
10.31061 2.83886 11.74298 0.002032 -0.003887 0.004541
8.14111 1.56062 10.35472 -0.004640 0.004732 -0.000619
8.03959 9.07377 4.68843 0.008528 0.020433 -0.006695
7.28114 6.91364 5.63899 -0.003932 0.006039 0.006232
10.21139 8.25311 11.85008 0.013355 -0.011557 0.005057
9.15024 13.10272 3.19808 -0.000621 -0.002993 -0.008288
12.49257 15.60230 1.74871 -0.000980 0.002238 0.003281
14.14072 2.91990 6.40040 -0.000146 0.007203 0.010236
15.57281 7.69567 3.68971 -0.024487 0.010742 -0.020359
1.23712 4.35229 4.37127 0.028533 0.000157 0.020156
15.03458 5.36735 16.69681 0.000150 -0.000626 0.017681
11.77923 7.80889 5.18902 -0.005564 0.007233 0.002250
0.66659 2.44911 6.40990 0.004372 0.006757 -0.008221
15.07807 2.32756 0.07103 0.008726 0.000673 -0.006692
4.92793 7.79370 1.53135 -0.005783 -0.001819 -0.001753
4.01229 9.10836 4.88923 0.018579 -0.000451 -0.008837
2.55558 9.23476 13.84105 -0.003032 0.003920 -0.001264
1.51746 14.69031 7.05678 0.002829 0.007918 -0.004219
2.16881 10.68531 9.67889 -0.007092 -0.003306 -0.002736
10.97073 3.17517 13.34204 0.001325 -0.004705 0.000887
6.63617 2.47941 10.14761 0.001428 0.001327 0.003248
9.17301 10.41814 4.93422 -0.022474 -0.005316 -0.019886
7.97173 5.90469 6.92454 0.000208 -0.004254 0.003180
10.04533 7.91604 13.57866 0.018282 -0.009062 -0.021602
9.83720 14.72276 3.48162 0.002518 -0.001859 -0.005187
12.11940 1.98569 1.49526 -0.039928 -0.022763 -0.042201
14.64691 2.70158 4.70377 0.008171 -0.000399 -0.008796
0.54995 7.14147 3.42705 0.021636 -0.010390 -0.028036
0.09411 3.08356 3.89617 0.007932 -0.042046 0.005787
14.68238 6.86129 0.79952 -0.006361 -0.014956 0.008132
13.37921 8.57053 5.09854 -0.009496 -0.002160 0.000496
10.09499 13.91875 1.29656 -0.002791 0.006181 -0.005511
13.76100 1.41316 1.92625 0.015762 -0.037571 -0.010437
11.64303 1.23471 15.35501 -0.000049 0.001041 -0.000914
15.27661 4.96920 5.49483 -0.025853 -0.011376 0.047151
13.30779 1.74481 5.36875 -0.011390 -0.001283 -0.004431
15.04192 10.36728 4.45743 0.000124 -0.004613 0.008621
11.95745 9.54352 5.53606 -0.005924 -0.012576 -0.001649
1.17044 12.59155 11.73303 -0.009401 -0.007525 0.004423
1.80474 10.71465 13.21806 -0.003533 -0.005082 0.002587
9.78641 6.37717 8.90418 0.000899 0.025442 -0.012967
11.61756 1.81161 12.40294 -0.001743 0.003467 0.003352
12.87276 2.47275 3.05399 -0.010723 0.018656 0.029098
9.51373 0.13522 15.42527 0.006847 0.008165 -0.010492
5.35219 8.77989 12.72305 0.005848 0.009452 0.000390
7.00480 9.68112 10.00446 -0.000283 0.002830 0.008817
8.95578 12.38311 12.18759 0.006475 -0.011230 0.001587
5.65220 10.52953 7.83799 -0.000151 0.012513 0.011913
8.74268 9.97121 10.32033 -0.007504 -0.008335 -0.005597
7.93568 8.49893 10.95232 -0.002790 -0.006683 -0.011148
7.93125 11.77786 14.58303 -0.007437 0.003844 0.002655
11.33769 7.12319 12.63673 -0.003646 0.012687 0.003566
4.19341 8.57370 6.82729 0.001040 0.001276 0.006753
3.55720 8.55983 0.70398 0.007387 -0.000996 0.013184
11.70223 3.61843 6.73683 0.010174 -0.038384 0.034545
8.95796 7.16867 6.17397 0.000033 0.009037 -0.006127
10.44870 11.79241 9.37794 -0.000286 -0.006603 0.002446
9.03976 13.85312 4.81883 -0.005427 -0.003730 -0.006201
13.23046 5.32164 5.81884 0.106733 0.013294 -0.002817
7.55784 10.73480 4.26944 0.019129 -0.014241 -0.004390
5.18702 10.44083 4.92861 -0.012667 -0.022750 -0.010146
4.06754 13.01077 3.87270 0.001067 0.008138 -0.002317
4.43711 1.25579 2.78482 0.015618 0.015790 0.000639
3.17150 0.56034 5.86430 -0.004986 0.006440 -0.005968
14.34124 11.49486 8.66445 0.004954 0.006785 -0.015334
10.13747 8.39961 8.37468 -0.004599 0.001110 0.000940
4.92538 14.35713 5.71967 -0.002926 0.001469 -0.006743
6.16056 13.57975 6.68422 0.005415 0.001153 -0.000675
11.87773 6.89846 10.16474 0.000586 -0.004552 0.004047
13.62473 12.46215 11.83622 0.001700 -0.022205 0.014953
13.25200 11.60907 6.44309 -0.000141 0.000868 -0.001333
12.89581 13.56076 9.95507 0.002361 -0.006102 -0.004892
0.29749 3.09111 1.16733 0.006350 0.004203 0.007221
2.42829 6.60206 5.05888 -0.006491 0.010809 0.015293
1.42874 15.02847 13.28672 0.004372 -0.000288 0.000519
5.14347 13.11206 11.79283 -0.002000 0.006661 0.004549
13.57685 14.08320 16.39770 0.007273 0.009726 -0.017849
13.20823 0.18001 12.53651 0.004039 0.004839 0.001239
-----------------------------------------------------------------------------------
total drift: 0.112249 0.033496 -0.096030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1366822466 eV
energy without entropy= -2429.2015208067 energy(sigma->0) = -2429.15829510
d Force = 0.2339513E-02[ 0.143E-02, 0.325E-02] d Energy = 0.7093822E-02-0.475E-02
d Force =-0.8484666E+00[-0.850E+00,-0.847E+00] d Ewald =-0.8484673E+00 0.741E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.3493672E-03 (-0.6649608E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0221912 magnetization
free energy = -0.242913703911E+04 energy without entropy= -0.242920193817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.1061835E-01 (-0.8056537E-02)
number of electron 1276.0000573 magnetization
augmentation part 63.0288014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
0.9472
free energy = -0.242912642076E+04 energy without entropy= -0.242921257430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2933508E-02 (-0.8185478E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0177186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
1.6265 0.4030
free energy = -0.242912348725E+04 energy without entropy= -0.242922549589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.1123902E-01 (-0.3792420E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0270352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
1.7800 0.4360 0.3382
free energy = -0.242911224823E+04 energy without entropy= -0.242926152457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5532431E-03 (-0.5874043E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0262507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.5931 0.4740 0.2645 0.1349
free energy = -0.242911169499E+04 energy without entropy= -0.242926427863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2527417E-03 (-0.7754422E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0266712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
1.6239 0.6596 0.7720 0.3519 0.3519
free energy = -0.242911194773E+04 energy without entropy= -0.242926321623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.8865827E-02 (-0.7111725E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0236592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
1.5070 1.6441 0.7630 0.7630 0.3779 0.3779
free energy = -0.242912081356E+04 energy without entropy= -0.242924352638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.9267328E-02 (-0.7494205E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0204555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.3714 1.8555 1.0005 1.0005 0.8587 0.3677 0.3677
free energy = -0.242913008089E+04 energy without entropy= -0.242921753760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1084839E-01 (-0.9706991E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0195920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.8272 1.8278 1.1691 1.1691 0.7261 0.7261 0.3683 0.3683
free energy = -0.242914092928E+04 energy without entropy= -0.242920443694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1041205E-01 (-0.1761845E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0194332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.4079 2.0000 1.1628 1.1628 0.8080 0.8080 0.3683 0.3683 0.6278
free energy = -0.242915134132E+04 energy without entropy= -0.242920695948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.7997450E-02 (-0.1405853E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0220673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
1.6936 1.6936 2.0279 1.1184 1.1184 0.8570 0.8570 0.3686 0.3686 0.2775
free energy = -0.242914334387E+04 energy without entropy= -0.242920553157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.6472706E-02 (-0.2776436E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0225536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.2011 2.2011 2.0081 1.0612 1.0612 0.9277 0.9277 0.3684 0.3684 0.5445
0.5445
free energy = -0.242913687117E+04 energy without entropy= -0.242920814098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.6504938E-02 (-0.3076890E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0233030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.4836 2.4836 2.1208 1.0660 1.0660 0.9980 0.9980 0.7313 0.7313 0.3684
0.3684 0.4703
free energy = -0.242913036623E+04 energy without entropy= -0.242921698490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.6684174E-02 (-0.1383185E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0244795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.4913 2.4913 2.0971 1.0662 1.0662 0.9797 0.9797 0.7033 0.7033 0.3685
0.3685 0.4274 0.1061
free energy = -0.242912368205E+04 energy without entropy= -0.242923198571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.6291134E-02 (-0.7438768E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
2.5000 2.5000 2.1152 1.1002 1.1002 0.9525 0.9525 0.7086 0.7086 0.3684
0.3684 0.4669 0.1828 0.1828
free energy = -0.242911739092E+04 energy without entropy= -0.242924334954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2370379E-03 (-0.3108491E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.5087 2.5087 1.9643 1.1624 1.1624 0.9022 0.9022 0.7027 0.7027 0.3684
0.3684 0.5330 0.3258 0.3258 0.2037
free energy = -0.242911715388E+04 energy without entropy= -0.242924515269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 17) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.4441184E-02 (-0.1230013E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
2.4865 2.4865 1.9784 1.1067 1.1067 0.9424 0.9424 0.6515 0.6515 0.5604
0.3684 0.3684 0.4334 0.4334 0.2489 0.2271
free energy = -0.242911271270E+04 energy without entropy= -0.242925681004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 18) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4383008E-04 (-0.5344926E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
2.4559 2.4559 1.9993 1.0724 1.0724 0.9659 0.9659 0.5764 0.5764 0.6281
0.6281 0.5800 0.3684 0.3684 0.2814 0.2574 0.2574
free energy = -0.242911275653E+04 energy without entropy= -0.242925529158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 19) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.2574132E-02 (-0.9391007E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0230139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
2.4325 2.4325 1.9940 1.0458 1.0458 0.9942 0.9942 0.5857 0.5857 0.6198
0.6198 0.6053 0.3684 0.3684 0.2706 0.2706 0.2767 0.2423
free energy = -0.242911533066E+04 energy without entropy= -0.242924525743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 20) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1310512E-02 (-0.5245823E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0231006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
2.5590 2.5590 1.9425 1.0964 1.0964 0.9879 0.9879 0.6389 0.6389 0.6615
0.6615 0.6717 0.5993 0.5993 0.3684 0.3684 0.2880 0.2814 0.2814
free energy = -0.242911402015E+04 energy without entropy= -0.242924997693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 21) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.8645142E-03 (-0.6896346E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
2.6661 2.6661 1.9075 1.2121 1.2121 0.7281 0.7281 0.7777 0.7777 0.9214
0.9214 0.6094 0.6094 0.5718 0.5508 0.3684 0.3684 0.2917 0.2981 0.2981
free energy = -0.242911315563E+04 energy without entropy= -0.242925267610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 22) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.6245323E-03 (-0.2968838E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
2.7495 2.7495 1.9046 1.5097 1.5097 1.0041 1.0041 0.6679 0.6679 0.9087
0.9087 0.7977 0.7977 0.6737 0.5811 0.5811 0.3684 0.3684 0.2934 0.2912
0.2912
free energy = -0.242911253110E+04 energy without entropy= -0.242925377359E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 23) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.4332759E-02 (-0.2517655E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0223431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.6154 2.6154 2.0166 1.4824 1.4824 1.1145 1.1145 0.6701 0.6701 0.9695
0.9695 0.7677 0.7677 0.7013 0.7013 0.5676 0.5676 0.3684 0.3684 0.2939
0.2914 0.2914
free energy = -0.242911686386E+04 energy without entropy= -0.242925210688E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 24) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.1606957E-02 (-0.3950785E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0223451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.5945 2.5945 2.2005 1.9663 1.9663 1.0630 1.0630 0.6815 0.6815 0.8652
0.8652 0.8359 0.8359 0.7182 0.7182 0.6453 0.5778 0.5778 0.2939 0.3684
0.3684 0.2912 0.2912
free energy = -0.242911525690E+04 energy without entropy= -0.242923588779E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 25) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.8430632E-02 (-0.1381450E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0215812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.6145 2.6145 2.2535 2.2535 2.1433 0.9662 0.9662 0.6791 0.6791 0.8208
0.8208 0.9695 0.9695 0.7490 0.7490 0.5716 0.5716 0.6313 0.6313 0.2939
0.3684 0.3684 0.2913 0.2913
free energy = -0.242912368753E+04 energy without entropy= -0.242921921039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4112448E-02 (-0.9933955E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0220030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.6101 2.6101 2.2229 2.2229 2.1446 0.9853 0.9853 0.6794 0.6794 0.9773
0.9773 0.8019 0.8019 0.7465 0.7465 0.6433 0.6433 0.5715 0.5715 0.3684
0.3684 0.2939 0.2913 0.2913 0.0833
free energy = -0.242912779998E+04 energy without entropy= -0.242921838660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.4927655E-03 (-0.1652690E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0222403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.6051 2.6051 2.1510 2.1510 2.0423 1.0099 1.0099 0.6789 0.6789 1.0158
1.0158 0.8075 0.8075 0.7275 0.7275 0.6695 0.6695 0.5729 0.5729 0.3684
0.3684 0.2913 0.2913 0.2940 0.3133 0.1807
free energy = -0.242912730722E+04 energy without entropy= -0.242921901977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 28) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1049333E-02 (-0.2804590E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0223556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
2.6133 2.6133 2.1827 2.1827 2.1167 0.9998 0.9998 1.0025 1.0025 0.6838
0.6838 0.6279 0.6279 0.7700 0.7700 0.7234 0.7234 0.6725 0.6725 0.5726
0.5726 0.2939 0.3684 0.3684 0.2912 0.2912 0.3711
free energy = -0.242912625788E+04 energy without entropy= -0.242921986542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1022410E-02 (-0.2051938E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0221897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
2.6145 2.6145 2.2239 2.2239 2.1429 1.0557 0.9363 0.9363 0.6767 0.6767
0.8633 0.8633 0.9231 0.9231 0.7588 0.7588 0.7094 0.7094 0.6594 0.6594
0.5627 0.5627 0.2939 0.3684 0.3684 0.4414 0.2913 0.2913
free energy = -0.242912728029E+04 energy without entropy= -0.242921890290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 30) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.5451584E-02 (-0.1910135E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0226146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.6645 2.6645 1.8123 2.2548 2.2548 2.1839 1.0413 1.0413 0.6761 0.6761
0.9503 0.9503 0.9410 0.9410 0.2939 0.7628 0.7628 0.7100 0.7100 0.6356
0.6356 0.5835 0.5835 0.3684 0.3684 0.4644 0.4644 0.2913 0.2913
free energy = -0.242912182871E+04 energy without entropy= -0.242922413676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 31) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) : 0.3957052E-02 (-0.5033502E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0239890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
2.6874 2.6874 2.0244 2.2356 2.2356 2.1937 1.0528 1.0528 0.6760 0.6760
0.9392 0.9392 0.9383 0.9383 0.7867 0.7867 0.2939 0.7237 0.7237 0.6985
0.6985 0.5780 0.5780 0.3684 0.3684 0.4540 0.4540 0.4478 0.2913 0.2913
free energy = -0.242911787166E+04 energy without entropy= -0.242923382304E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 32) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.2008947E-02 (-0.3125122E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0240762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
2.6899 2.6899 2.0727 2.2459 2.2459 2.2049 1.0444 1.0444 0.6760 0.6760
0.9325 0.9325 0.9330 0.9330 0.7716 0.7716 0.2939 0.7247 0.7247 0.6948
0.6948 0.5734 0.5734 0.3684 0.3684 0.4306 0.4306 0.4286 0.2913 0.2913
0.2401
free energy = -0.242911586271E+04 energy without entropy= -0.242923928985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 33) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3536601E-04 (-0.5414048E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0237770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
2.6931 2.6931 2.1414 2.2285 2.2285 2.1982 1.0263 1.0263 0.6760 0.6760
0.9187 0.9187 0.9358 0.9358 0.7639 0.7639 0.7194 0.7194 0.7065 0.7065
0.2939 0.5729 0.5729 0.3684 0.3684 0.4479 0.4204 0.4204 0.2913 0.2913
0.4218 0.4218
free energy = -0.242911589808E+04 energy without entropy= -0.242923940862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 34) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.3680715E-03 (-0.1787803E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0238113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
2.7268 2.7268 2.5580 2.1876 2.1876 2.1850 1.0310 1.0310 0.6757 0.6757
0.8541 0.8541 0.8416 0.8416 0.9276 0.9276 0.2939 0.7290 0.7290 0.7306
0.7306 0.7103 0.7103 0.5753 0.5753 0.4800 0.4800 0.3684 0.3684 0.4333
0.4333 0.2913 0.2913
free energy = -0.242911553001E+04 energy without entropy= -0.242924030509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 35) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.1397873E-02 (-0.5167053E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0237499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.5719 2.5719 2.3907 2.3907 1.7493 1.7493 2.1571 1.1034 1.1034 0.6757
0.6757 0.9731 0.9731 0.7789 0.7789 0.2939 0.8902 0.8902 0.8050 0.8050
0.6847 0.6847 0.6773 0.6773 0.5798 0.5798 0.3684 0.3684 0.5035 0.5035
0.4859 0.4859 0.2913 0.2913
free energy = -0.242911413213E+04 energy without entropy= -0.242924456315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 36) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.7781596E-02 (-0.3420104E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0234494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
2.5932 2.5932 1.9593 1.9593 2.3050 2.3050 2.2097 1.1405 1.1405 1.1503
1.1503 0.6757 0.6757 0.9882 0.9882 0.2939 0.9331 0.9331 0.8026 0.8026
0.7177 0.7177 0.6135 0.6135 0.6261 0.6261 0.5692 0.5692 0.5438 0.5438
0.3684 0.3684 0.4697 0.2913 0.2913
free energy = -0.242912191373E+04 energy without entropy= -0.242922420580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 37) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1069012E-02 (-0.3153195E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0232892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
2.6447 2.6447 2.4786 2.4786 1.8841 1.8841 2.2243 1.3815 1.3815 1.1064
1.1064 0.6757 0.6757 0.9723 0.9723 0.2939 0.9565 0.9565 0.8460 0.8460
0.6827 0.6827 0.6619 0.6619 0.6064 0.6064 0.5643 0.5643 0.5316 0.5316
0.3684 0.3684 0.4681 0.2913 0.2913 0.3562
free energy = -0.242912298274E+04 energy without entropy= -0.242922278718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 38) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.2590339E-02 (-0.4476915E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0226009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
2.6742 2.6742 2.8807 2.8807 1.7936 1.7936 2.3147 1.4900 1.4900 1.0834
1.0834 0.6757 0.6757 0.9567 0.9567 0.2939 0.8671 0.8671 0.9261 0.9261
0.6102 0.6102 0.6988 0.6988 0.6662 0.6662 0.5736 0.5736 0.6082 0.6082
0.5180 0.5180 0.3684 0.3684 0.4712 0.2913 0.2913
free energy = -0.242912557308E+04 energy without entropy= -0.242921964265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 39) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6582283E-02 (-0.1697624E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0219212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.6758 2.6758 2.8031 2.8031 2.3355 1.7631 1.7631 1.6348 1.6348 1.0660
1.0660 0.6757 0.6757 0.8999 0.8999 0.9444 0.9444 0.2939 0.9640 0.9640
0.7590 0.7590 0.6202 0.6202 0.7061 0.7061 0.5727 0.5727 0.6511 0.6511
0.5279 0.5279 0.3684 0.3684 0.2913 0.2913 0.4710 0.4481
free energy = -0.242913215536E+04 energy without entropy= -0.242921874905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 40) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4035313E-02 (-0.5880250E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0220389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.6758 2.6758 2.8255 2.8255 2.3849 1.7629 1.7629 1.6421 1.6421 1.0717
1.0717 0.6757 0.6757 0.9201 0.9201 0.9329 0.9329 0.9572 0.9572 0.2939
0.7575 0.7575 0.6208 0.6208 0.7026 0.7026 0.6649 0.6649 0.5718 0.5718
0.5239 0.5239 0.3684 0.3684 0.4725 0.4725 0.2913 0.2913 0.1756
free energy = -0.242913619067E+04 energy without entropy= -0.242922089726E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 41) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1593729E-03 (-0.1326314E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0220878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0002
2.6754 2.6754 2.8720 2.8720 2.3992 1.7649 1.7649 1.5977 1.5977 1.0731
1.0731 0.6757 0.6757 0.9203 0.9203 0.9260 0.9260 0.9558 0.9558 0.2939
0.3096 0.7782 0.7782 0.6934 0.6934 0.6645 0.6645 0.6187 0.6187 0.5705
0.5705 0.5238 0.5238 0.3684 0.3684 0.4692 0.4692 0.2913 0.2913 0.1287
free energy = -0.242913603130E+04 energy without entropy= -0.242922083586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 42) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.4551355E-03 (-0.1641574E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0221167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
2.6636 2.6636 2.8390 2.8390 2.3665 1.7879 1.7879 1.4996 1.4996 0.9496
1.0801 1.0801 0.6757 0.6757 0.9334 0.9334 0.9053 0.9053 0.9614 0.9614
0.2939 0.7346 0.7346 0.6973 0.6973 0.6721 0.6721 0.6275 0.6275 0.5798
0.5798 0.5258 0.5258 0.3684 0.3684 0.4943 0.4638 0.2913 0.2913 0.4507
0.4507
free energy = -0.242913557617E+04 energy without entropy= -0.242922057171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 43) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) : 0.5553114E-02 (-0.7714665E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0224700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
2.6540 2.6540 2.8237 2.8237 2.3495 1.7604 1.7604 1.5755 1.4720 1.4720
1.0815 1.0815 0.6757 0.6757 0.9447 0.9447 0.9610 0.9610 0.2939 0.9539
0.9539 0.7256 0.7256 0.7384 0.7384 0.5220 0.5220 0.6265 0.6265 0.6648
0.6648 0.5750 0.5750 0.5234 0.5234 0.3684 0.3684 0.4759 0.4759 0.2913
0.2913 0.3731
free energy = -0.242913002305E+04 energy without entropy= -0.242921836780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 44) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2541097E-02 (-0.2276223E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0228512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
2.6538 2.6538 2.7875 2.7875 2.1412 2.3416 1.7208 1.7208 1.4233 1.4233
1.0839 1.0839 0.6757 0.6757 0.9471 0.9471 0.9693 0.9693 0.2939 0.9554
0.9554 0.5783 0.5783 0.7829 0.7829 0.7216 0.7216 0.6159 0.6159 0.6718
0.6718 0.5696 0.5696 0.5207 0.5207 0.3684 0.3684 0.4881 0.4751 0.2913
0.2913 0.4242 0.4242
free energy = -0.242912748195E+04 energy without entropy= -0.242921819100E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 45) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) : 0.2847985E-02 (-0.8082627E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0231435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
2.9631 2.6729 2.6729 2.6990 2.6990 2.3924 1.6730 1.6730 1.4471 1.4471
1.0865 1.0865 0.6757 0.6757 0.9357 0.9357 0.9418 0.9418 0.2939 0.6991
0.6991 0.9546 0.9546 0.8103 0.8103 0.7106 0.7106 0.5988 0.5988 0.6593
0.6593 0.5559 0.5559 0.5574 0.5574 0.5341 0.5341 0.3684 0.3684 0.2913
0.2913 0.4670 0.4670 0.4567
free energy = -0.242912463397E+04 energy without entropy= -0.242921918090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 46) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2329167E-02 (-0.1112857E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0234418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
12.2469 3.3030 3.3030 1.8658 2.4372 1.5786 1.5786 1.4076 1.4076 1.2113
1.2113 0.6802 0.6802 1.0208 1.0208 0.8516 0.8516 0.2338 0.2338 1.0331
0.4417 0.4417 0.6963 0.6963 0.7167 0.7167 0.7991 0.4183 0.4183 0.6061
0.6061 0.2183 0.3578 0.3578 0.5469 0.5469 0.5635 0.5635 0.4388 0.4388
free energy = -0.242912230480E+04 energy without entropy= -0.242922117752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 47) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) : 0.7962099E-02 (-0.1457182E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0236224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
7.8394 3.0357 2.9702 2.9702 2.4372 1.5031 1.5728 1.5728 1.3670 1.3670
1.2387 1.2387 0.6873 0.6873 1.0083 1.0083 0.1960 1.0243 0.7055 0.7055
0.7276 0.7276 0.0039 0.4354 0.4354 0.7213 0.7213 0.4102 0.4102 0.6150
0.6150 0.7482 0.2482 0.3576 0.3576 0.5495 0.5495 0.6186 0.4235 0.4235
0.5200
free energy = -0.242911434270E+04 energy without entropy= -0.242923631497E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 48) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1500974E-02 (-0.2799554E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0234660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
8.0214 3.0294 2.9346 2.9346 2.4375 1.5186 1.5967 1.5967 1.3595 1.3595
1.2286 1.2286 0.6798 0.6798 1.0058 1.0058 0.9931 0.7532 0.7532 0.1324
0.1324 0.7058 0.7058 0.4407 0.4407 0.7268 0.7268 0.6233 0.6233 0.1354
0.3990 0.3990 0.7328 0.3490 0.3490 0.2676 0.5503 0.5503 0.4283 0.4283
0.5205 0.6242
free energy = -0.242911584368E+04 energy without entropy= -0.242923321836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 49) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.9644338E-03 (-0.2140986E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0234974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
8.3821 2.9025 2.9025 2.2234 2.2234 2.4390 1.5950 1.5950 1.2655 1.2655
1.3091 1.3091 0.7001 0.7001 1.0135 1.0135 1.0048 0.7453 0.7453 0.2131
0.1477 0.7046 0.7046 0.4408 0.4408 0.7250 0.7250 0.1198 0.1198 0.4482
0.4482 0.6154 0.6154 0.2769 0.3482 0.3482 0.7180 0.5570 0.5570 0.4278
0.4278 0.5203 0.6241
free energy = -0.242911487924E+04 energy without entropy= -0.242923575796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 50) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7592726E-03 (-0.9056762E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0234676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
9.2310 2.9577 2.9577 2.3107 2.4391 1.1465 1.5838 1.5838 1.3315 1.3315
1.1553 1.1553 0.7235 0.7235 1.0104 1.0104 0.7849 0.7849 0.5673 0.5673
0.9358 0.0924 0.0768 0.6915 0.6915 0.4370 0.4370 0.7118 0.7118 0.5562
0.5562 0.6899 0.5572 0.5572 0.6273 0.6273 0.2026 0.5394 0.5394 0.3404
0.3404 0.3139 0.4489 0.4489
free energy = -0.242911411997E+04 energy without entropy= -0.242923793025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 51) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.6473018E-04 (-0.8480981E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0234597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
11.1534 2.2346 2.2346 2.1269 2.1269 1.6246 1.6246 1.1730 1.1730 1.2244
1.2244 1.3502 1.3502 0.8190 0.8190 0.5120 0.5120 0.2376 0.7703 0.7703
0.8700 0.8700 0.2454 0.2454 0.3078 0.3078 0.5770 0.5770 0.1522 0.5988
0.5988 0.5947 0.5947 0.3966 0.3966 0.5283 0.3878 0.3878 0.3689 0.3689
free energy = -0.242911405524E+04 energy without entropy= -0.242923840944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 52) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1634128E-02 (-0.2988743E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0235150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
12.3810 2.2763 2.2763 2.0303 2.0303 2.1022 2.1022 1.0159 1.0159 1.3203
1.3203 1.5375 0.8160 0.8160 0.2354 0.9541 0.9541 0.6464 0.6464 0.7644
0.7644 0.3669 0.3669 0.2457 0.2457 0.6261 0.6261 0.7625 0.6340 0.6340
0.6313 0.5780 0.5780 0.4275 0.4275 0.2269 0.2269 0.3862 0.3862 0.4275
0.3781
free energy = -0.242911568937E+04 energy without entropy= -0.242923244224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 53) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.7026147E-02 (-0.1136985E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0230065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
13.1262 2.5365 2.5365 2.2744 2.2744 2.0983 2.0983 1.3016 1.3016 1.2942
1.2942 1.5180 0.9474 0.9474 0.9915 0.1716 0.7716 0.7716 0.2883 0.2883
0.3522 0.3522 0.6548 0.6548 0.5161 0.5161 0.7886 0.7886 0.0971 0.6554
0.6554 0.6177 0.6177 0.4474 0.4474 0.3541 0.3541 0.4921 0.4921 0.4343
0.3838 0.3838
free energy = -0.242912271552E+04 energy without entropy= -0.242921888165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 54) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1400221E-02 (-0.4626246E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0230092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
13.6477 2.5364 2.5364 2.1946 2.1946 2.0929 2.0929 1.3146 1.3146 1.2830
1.2830 1.3414 1.3100 0.8651 0.8651 0.2396 0.7768 0.7768 0.5214 0.5214
0.1863 0.1863 0.3203 0.3203 0.6819 0.6819 0.7928 0.7928 0.5960 0.5960
0.6586 0.6586 0.4967 0.4967 0.3452 0.3452 0.2923 0.2923 0.4909 0.4909
0.3252 0.3838 0.4341
free energy = -0.242912411574E+04 energy without entropy= -0.242921848195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 55) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1191927E-02 (-0.2653956E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0231156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
13.8337 2.5975 2.5975 2.1436 2.1436 2.1045 2.1045 1.4097 1.4097 1.2880
1.2880 1.3634 1.2558 0.8371 0.8371 0.7044 0.7044 0.2012 0.7892 0.7892
0.8369 0.8369 0.6850 0.6850 0.3272 0.3272 0.2263 0.2263 0.0488 0.6249
0.6249 0.6630 0.6630 0.5953 0.5953 0.4147 0.4147 0.3463 0.3463 0.5060
0.5060 0.4331 0.3711 0.3820
free energy = -0.242912292381E+04 energy without entropy= -0.242921940929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 56) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.3151677E-04 (-0.8242640E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0230904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
6.7965 2.6474 2.6474 2.0183 2.0183 1.7564 1.7564 1.1653 1.1653 0.4770
1.3485 1.1689 1.1689 0.9745 0.9745 0.4692 0.4692 0.6698 0.6698 0.6756
0.6756 0.8600 0.8600 0.0453 0.0453 0.2301 0.2301 0.1548 0.4893 0.4893
0.4019 0.4019 0.6433 0.6068 0.6068 0.5317 0.5317 0.3121 0.4251 0.4926
free energy = -0.242912295533E+04 energy without entropy= -0.242921935496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 57) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) : 0.1925844E-02 (-0.2501059E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0232056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
7.8190 2.6044 2.6044 1.7536 1.7536 1.9415 1.9415 1.1506 1.1506 1.3703
1.3703 0.5088 1.2718 0.9514 0.9514 0.5153 0.5153 0.6635 0.6635 0.0899
0.0899 0.7106 0.7106 0.8299 0.8299 0.5529 0.5529 0.6737 0.6737 0.1260
0.3598 0.3598 0.6079 0.5421 0.5421 0.2569 0.2569 0.3451 0.3451 0.4466
0.4466
free energy = -0.242912102948E+04 energy without entropy= -0.242922144879E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 58) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.1307405E-02 (-0.7247320E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0233895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
8.3132 2.5381 2.5381 2.0789 1.8661 1.8661 1.8470 1.3714 1.3714 1.3960
0.4105 1.0328 1.0328 0.8432 0.8432 0.9843 0.9843 0.7538 0.7538 0.6303
0.6303 0.0885 0.0885 0.3349 0.3349 0.8467 0.8467 0.5221 0.5221 0.1352
0.2217 0.2217 0.7185 0.3661 0.3661 0.5368 0.5368 0.5814 0.5814 0.6139
0.4349 0.4835
free energy = -0.242911972208E+04 energy without entropy= -0.242922337739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 59) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) : 0.3427051E-02 (-0.3440744E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0234259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
7.6621 2.7059 2.7059 2.5727 2.5727 2.2231 1.3713 1.3713 1.5241 0.5300
1.3557 1.0139 1.0139 0.9494 0.9494 0.7320 0.7320 0.8788 0.8788 0.5736
0.5736 0.1327 0.1327 0.3009 0.3009 0.8358 0.8358 0.6255 0.6255 0.1171
0.1095 0.4291 0.4291 0.3196 0.3196 0.7189 0.5690 0.5690 0.5941 0.5941
0.3697 0.3782 0.4327
free energy = -0.242911629503E+04 energy without entropy= -0.242923040957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 60) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1544253E-02 (-0.2197924E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0232581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
7.9190 2.7460 2.7460 2.5684 2.5684 2.2236 1.4008 1.4008 1.5432 1.0080
1.0080 1.2020 1.2020 0.9752 0.9752 0.7326 0.7326 0.2031 0.2031 0.8778
0.8778 0.4304 0.4304 0.5469 0.5469 0.2703 0.2703 0.0028 0.7783 0.5946
0.5946 0.1522 0.1974 0.1974 0.7029 0.4320 0.4320 0.5777 0.5777 0.5857
0.4387 0.4387 0.4935 0.4393
free energy = -0.242911475077E+04 energy without entropy= -0.242923510131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 61) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1437556E-03 (-0.4401507E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0232767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
2.4068 2.8649 2.5150 1.8924 1.8924 1.8839 1.6668 1.5052 1.5052 0.7526
1.0522 1.0522 0.7144 0.7144 1.0835 0.8248 0.8248 0.9127 0.6827 0.6827
0.2971 0.2971 0.1023 0.1023 0.6455 0.6455 0.7148 0.7148 0.4447 0.4447
0.1687 0.1687 0.1846 0.4337 0.4337 0.4059 0.4059 0.3281 0.5059 0.5000
free energy = -0.242911489453E+04 energy without entropy= -0.242923473113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 62) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.1262737E-01 (-0.1377037E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
2.4430 2.8825 2.4584 2.0398 2.0398 1.9416 0.8384 1.4834 1.4834 1.5715
1.0539 1.0539 0.6648 0.6648 1.0789 0.8427 0.8427 0.9264 0.6757 0.6757
0.3150 0.3150 0.6488 0.6488 0.1055 0.1055 0.0339 0.6827 0.6827 0.4404
0.4404 0.1712 0.1712 0.1991 0.4294 0.4294 0.3214 0.4726 0.4726 0.4792
0.4792
free energy = -0.242910226715E+04 energy without entropy= -0.242927334406E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 63) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.4466891E-03 (-0.5111153E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0225556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
2.6787 2.7866 2.5952 2.0319 2.0319 1.8334 1.7719 1.5795 1.5795 0.8772
1.0542 1.0542 0.6790 0.6790 0.8410 0.8410 0.6592 0.6592 0.8689 0.8689
0.3115 0.3115 0.1582 0.1582 0.6184 0.6184 0.6795 0.6795 0.0180 0.1357
0.1357 0.2136 0.2136 0.4785 0.4785 0.4832 0.4832 0.4191 0.4191 0.3569
0.4993 0.4993
free energy = -0.242910271384E+04 energy without entropy= -0.242927283948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 64) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3131239E-04 (-0.7859546E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0225535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
2.5311 2.8617 2.5797 2.0141 2.0141 0.8710 1.8114 1.8114 1.6059 1.6059
1.0515 1.0515 0.6912 0.6912 0.8083 0.8083 0.6461 0.6461 0.8868 0.8868
0.3258 0.3258 0.1334 0.1334 0.0619 0.0187 0.5915 0.5915 0.1168 0.1168
0.2321 0.2321 0.4430 0.4430 0.6621 0.6621 0.4218 0.4218 0.5179 0.5179
0.5399 0.3630 0.4633
free energy = -0.242910274516E+04 energy without entropy= -0.242927261569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 65) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.2843424E-03 (-0.1678632E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0225486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
2.3998 2.6549 2.6549 1.9999 1.9999 1.7182 1.7182 1.8504 1.8504 0.7793
1.1042 1.1042 0.7026 0.7026 0.8704 0.8704 0.7071 0.7071 0.9134 0.8590
0.3278 0.3278 0.6564 0.6564 0.2363 0.2363 0.6881 0.6881 0.4650 0.4650
0.0284 0.1428 0.1428 0.1260 0.1260 0.5735 0.5735 0.3238 0.3238 0.4281
0.4281 0.3877 0.3877 0.5087
free energy = -0.242910246081E+04 energy without entropy= -0.242927327074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 66) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) :-0.1699376E-02 (-0.2524291E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0225652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
2.5178 2.5178 1.1256 1.9865 1.9865 1.5512 1.5512 1.3996 1.3996 0.9885
0.9885 1.2373 0.9397 0.9397 0.7804 0.7804 0.4917 0.4917 0.1782 0.2069
0.2069 0.5582 0.5582 0.0317 0.7151 0.4486 0.4486 0.0562 0.2860 0.2860
0.1435 0.5832 0.5832 0.2351 0.6025 0.4473 0.4473 0.4884 0.4884 0.4346
free energy = -0.242910416019E+04 energy without entropy= -0.242926838785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 67) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1065514E-01 (-0.2360286E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0227740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
2.5211 2.5211 1.3387 2.0205 2.0205 1.5231 1.5231 1.5421 1.5421 1.0470
1.0470 1.0777 0.9286 0.9286 0.8199 0.8199 0.6455 0.6455 0.8654 0.1589
0.1589 0.3262 0.3262 0.0292 0.6759 0.6759 0.2130 0.2130 0.4521 0.4521
0.1402 0.1402 0.3917 0.3917 0.5890 0.5187 0.5187 0.2515 0.3823 0.3823
0.4763
free energy = -0.242911481533E+04 energy without entropy= -0.242922860406E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 68) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1881890E-02 (-0.7277568E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0226951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
2.5193 2.5193 1.3438 2.0218 2.0218 1.5024 1.5024 1.5366 1.5366 0.9972
0.9972 1.1991 0.9125 0.9125 0.7424 0.7424 0.8654 0.8654 0.3725 0.3725
0.7170 0.7170 0.1779 0.1779 0.1604 0.1604 0.0292 0.6680 0.6680 0.4695
0.4695 0.2291 0.2291 0.1326 0.4777 0.4777 0.5190 0.5190 0.4546 0.3844
0.3844 0.2558
free energy = -0.242911669722E+04 energy without entropy= -0.242922739854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 69) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.6088257E-03 (-0.2865029E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0228504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.5073 2.5073 1.3478 1.8898 1.8898 1.6917 1.6917 1.6789 1.6789 1.1443
1.1443 0.9663 0.9663 1.2087 1.0118 1.0118 0.2936 0.7467 0.7467 0.4106
0.4106 0.8589 0.0856 0.2155 0.2155 0.0283 0.5773 0.5773 0.5965 0.5965
0.1154 0.2329 0.2329 0.4341 0.4341 0.2495 0.3950 0.3950 0.4975 0.4975
0.5024 0.5024 0.4557
free energy = -0.242911608840E+04 energy without entropy= -0.242922901079E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 70) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.2317703E-02 (-0.1824412E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0229582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
3.1132 1.5532 2.5737 2.2201 2.2201 1.9299 1.6109 1.6109 1.6154 1.3010
1.3010 0.9815 0.9815 1.2119 0.9809 0.9809 0.7548 0.7548 0.4069 0.4069
0.1823 0.1823 0.6667 0.6667 0.7717 0.0319 0.1405 0.1405 0.6227 0.6227
0.6734 0.4149 0.4149 0.1253 0.3418 0.3418 0.4790 0.4790 0.2363 0.5033
0.5033 0.3911 0.3911 0.4527
free energy = -0.242911377070E+04 energy without entropy= -0.242923497977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 71) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.4471982E-02 (-0.9573444E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
2.3752 2.1613 2.1613 0.8546 2.0366 1.8822 1.5646 1.5646 0.9874 0.9874
1.4443 1.4443 0.8877 0.8877 0.9171 0.9171 0.1832 0.1832 0.5905 0.5905
0.7430 0.7430 0.6726 0.6726 0.6989 0.6989 0.1863 0.1863 0.0114 0.4792
0.4792 0.3378 0.3378 0.1073 0.5307 0.5307 0.4356 0.4356 0.3261 0.2472
free energy = -0.242910929871E+04 energy without entropy= -0.242924826286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 72) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.7470346E-02 (-0.5900542E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0232763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
2.3898 2.2016 2.1653 2.1653 1.8341 1.8341 1.8609 1.4786 1.4786 1.5052
1.5052 0.9096 0.9096 0.2887 0.2887 0.8736 0.8736 0.7190 0.7190 0.1027
0.2495 0.2495 0.6766 0.6766 0.6661 0.6661 0.7287 0.7287 0.5114 0.5114
0.0112 0.2991 0.2991 0.1100 0.2195 0.5376 0.5376 0.3092 0.4568 0.4568
0.4105
free energy = -0.242911676906E+04 energy without entropy= -0.242922668360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 73) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.3997149E-02 (-0.2568388E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0230037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8545
1.1752 2.3853 2.1635 2.1635 2.1547 1.8516 1.6714 1.6714 1.5682 1.5682
1.2907 1.2907 0.8768 0.8768 0.9094 0.9094 0.2076 0.2076 0.3231 0.3231
0.8377 0.8377 0.6625 0.6625 0.7346 0.7346 0.6351 0.6351 0.5148 0.5148
0.0106 0.0765 0.0765 0.1903 0.1903 0.2382 0.5280 0.5280 0.3953 0.3953
0.4519 0.4519
free energy = -0.242912076621E+04 energy without entropy= -0.242921981381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 74) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7067553E-03 (-0.1698224E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0234243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
2.3905 2.1634 2.1634 2.1573 1.8072 1.8072 1.8605 1.6667 1.3083 1.3083
0.7158 1.4733 0.9279 0.9279 0.8255 0.8255 0.8408 0.8408 0.7192 0.7192
0.3711 0.3711 0.1759 0.1759 0.1015 0.1015 0.6544 0.6544 0.7241 0.7241
0.0105 0.4821 0.4821 0.0981 0.2188 0.2188 0.2375 0.5520 0.5520 0.4074
0.4074 0.4537 0.4537
free energy = -0.242912147296E+04 energy without entropy= -0.242921943087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 75) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2637521E-03 (-0.4743577E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0233669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
2.4019 2.1707 2.1707 2.1468 1.0236 1.8089 1.8089 1.8521 1.6522 1.3486
1.3486 1.4709 0.9709 0.9709 0.7752 0.7752 0.2734 0.2734 0.8719 0.8719
0.7477 0.7477 0.6463 0.6463 0.3399 0.3399 0.7118 0.7118 0.1928 0.1928
0.0295 0.0109 0.4444 0.4444 0.5635 0.5635 0.1266 0.2503 0.2503 0.2270
0.4563 0.4563 0.3857 0.3857
free energy = -0.242912173671E+04 energy without entropy= -0.242921914037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 76) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) :-0.2852116E-04 (-0.1411321E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0233807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
2.3632 2.3632 1.1350 2.2036 1.8766 1.8766 1.8683 1.8683 1.6249 1.0961
1.0961 0.7778 0.7778 0.9723 0.9145 0.9145 0.8380 0.8380 0.3525 0.3525
0.2029 0.2029 0.2065 0.2065 0.5567 0.5567 0.4730 0.4730 0.6415 0.6038
0.6038 0.0220 0.3946 0.3946 0.1479 0.1479 0.2697 0.2697 0.3984 0.3984
free energy = -0.242912176524E+04 energy without entropy= -0.242921913746E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 77) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) : 0.8702536E-03 (-0.6622871E-06)
number of electron 1276.0000574 magnetization
augmentation part 63.0234536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
2.3958 2.3958 1.0820 2.2608 1.9458 1.9458 1.9195 1.9195 1.6594 1.0743
1.0743 1.2615 0.7922 0.7922 0.5193 0.5193 0.8793 0.8793 0.1997 0.1997
0.1129 0.1129 0.7185 0.7185 0.8817 0.8817 0.7817 0.7817 0.0197 0.6439
0.5538 0.5538 0.1448 0.1448 0.3400 0.3400 0.4638 0.4638 0.3072 0.3072
0.3968
free energy = -0.242912089498E+04 energy without entropy= -0.242922016052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 78) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.5421926E-04 (-0.8748842E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0234494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
2.3964 2.3964 2.2164 1.9428 1.9428 1.9497 1.9497 0.7631 1.3349 1.3349
1.3219 1.3219 1.0542 1.0542 0.7860 0.7860 0.9385 0.9385 0.5666 0.5666
0.2126 0.7279 0.7279 0.1847 0.1847 0.6477 0.6477 0.0159 0.0154 0.3008
0.3008 0.1454 0.1454 0.4827 0.4827 0.6387 0.6387 0.5743 0.2797 0.3418
0.4264 0.4264
free energy = -0.242912084076E+04 energy without entropy= -0.242921985175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 79) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.1433508E-03 (-0.2684045E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0232703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
1.2197 2.3908 2.3908 2.2748 2.0084 2.0084 1.9516 1.9516 1.3524 1.3524
1.3321 1.3321 1.0349 1.0349 0.7139 0.7139 0.9400 0.9400 0.7405 0.7405
0.4954 0.4954 0.6207 0.6207 0.1592 0.1592 0.6392 0.6056 0.6056 0.5551
0.5551 0.1477 0.1477 0.3255 0.3255 0.0172 0.1040 0.1765 0.1765 0.2492
0.3972 0.3972 0.4200
free energy = -0.242912098411E+04 energy without entropy= -0.242921968614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 80) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.4210896E-03 (-0.2297156E-06)
number of electron 1276.0000574 magnetization
augmentation part 63.0232758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
2.4273 2.4273 2.2532 1.7349 1.7349 1.9986 1.9986 1.9374 1.9374 1.3776
1.3776 1.2321 1.2321 1.0057 1.0057 0.4241 0.4241 0.7139 0.7139 0.8084
0.8084 0.7515 0.7515 0.5964 0.5964 0.6840 0.6840 0.6390 0.6048 0.6048
0.1966 0.1966 0.2975 0.2975 0.0286 0.0286 0.0819 0.4610 0.3664 0.3664
0.3793 0.2890 0.2890 0.1830
free energy = -0.242912140520E+04 energy without entropy= -0.242921920225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 81) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3255307E-05 (-0.1576006E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0232758 magnetization
free energy = -0.242912140846E+04 energy without entropy= -0.242921920803E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4125 2 -89.2272 3 -87.7733 4 -88.6704 5 -88.9935
6 -89.3069 7 -89.3048 8 -88.9121 9 -88.1734 10 -88.9502
11 -88.7908 12 -87.5795 13 -88.5948 14 -88.5581 15 -87.9777
16 -88.4445 17 -89.3244 18 -88.3535 19 -89.4678 20 -89.0979
21 -87.2992 22 -88.6867 23 -87.7601 24 -88.5046 25 -88.9892
26 -88.1725 27 -88.5797 28 -88.0978 29 -88.7290 30 -88.0870
31 -88.1513 32 -88.6502 33 -88.5592 34 -87.9125 35 -87.7259
36 -87.9636 37 -88.5101 38 -88.2593 39 -88.1977 40 -88.3609
41 -88.0433 42 -88.0864 43 -88.7172 44 -89.0815 45 -89.3460
46 -88.6339 47 -87.9053 48 -88.4404 49 -87.9653 50 -88.7623
51 -88.3810 52 -89.2051 53 -88.9880 54 -87.4008 55 -89.0662
56 -88.2927 57 -88.9677 58 -88.4696 59 -88.6946 60 -88.1834
61 -89.2064 62 -88.9723 63 -88.8658 64 -89.1159 65 -89.4183
66 -88.5371 67 -88.6254 68 -88.7471 69 -87.9040 70 -75.1450
71 -75.5917 72 -75.3221 73 -75.1024 74 -75.1649 75 -74.8716
76 -75.1674 77 -75.4724 78 -74.9825 79 -75.3889 80 -75.0162
81 -74.7030 82 -74.8045 83 -75.2106 84 -75.4750 85 -74.9382
86 -75.0431 87 -74.8251 88 -75.2244 89 -75.3330 90 -75.3236
91 -75.0451 92 -75.7416 93 -75.3166 94 -74.9690 95 -75.1023
96 -75.3757 97 -74.3481 98 -75.0279 99 -75.0450 100 -75.4323
101 -75.2373 102 -74.7013 103 -74.7148 104 -75.2236 105 -75.2575
106 -75.3230 107 -74.9249 108 -75.1642 109 -74.9430 110 -75.4520
111 -75.0826 112 -74.7339 113 -74.7740 114 -74.4248 115 -75.2087
116 -74.5286 117 -75.4304 118 -74.9615 119 -74.7306 120 -74.7929
121 -74.7569 122 -75.1692 123 -74.9129 124 -75.5631 125 -74.2832
126 -75.1236 127 -75.0473 128 -74.7588 129 -75.2931 130 -74.9241
131 -74.7446 132 -75.2786 133 -75.0383 134 -75.1186 135 -74.8264
136 -74.7592 137 -74.9002 138 -74.9032 139 -75.1107 140 -75.0888
141 -75.0382 142 -75.3904 143 -75.1955 144 -74.3098 145 -74.9083
146 -75.2481 147 -75.2261 148 -75.2257 149 -75.2495 150 -74.5020
151 -75.0815 152 -75.0763 153 -75.0188 154 -75.0937 155 -74.9932
156 -75.1389 157 -74.5173 158 -75.1843 159 -75.2183 160 -75.1175
161 -75.1175 162 -75.4301 163 -75.3163 164 -75.0504 165 -75.2248
166 -74.9493 167 -74.7139 168 -74.9071 169 -74.5884 170 -74.4981
171 -75.3349 172 -52.3286 173 -52.8001 174 -52.6834 175 -52.6541
176 -52.3217 177 -52.2356 178 -52.3474 179 -52.3136 180 -52.1590
181 -52.7271 182 -52.6787 183 -52.6518 184 -52.6568 185 -52.4519
186 -52.3413 187 -52.3261 188 -52.4419 189 -52.1233 190 -52.3536
191 -52.2668 192 -51.9837 193 -52.5497 194 -52.5559 195 -52.2812
196 -52.3771 197 -52.4060 198 -54.0269 199 -52.4062 200 -52.2550
201 -55.8401 202 -52.3116 203 -52.2985 204 -52.2051 205 -52.3351
206 -53.9537 207 -52.3224 208 -52.6495 209 -52.4923 210 -52.0362
211 -52.1272 212 -51.8458 213 -52.4260 214 -51.7981 215 -52.2100
216 -52.5600 217 -35.5597 218 -34.8504 219 -34.7666 220 -35.3288
221 -34.9949 222 -34.6656 223 -35.2372 224 -35.1643 225 -35.2430
226 -34.9750 227 -35.2495 228 -35.1255 229 -39.5873 230 -38.0552
231 -39.3199 232 -38.4419 233 -38.2364 234 -38.8389 235 -38.8901
236 -37.8592 237 -38.2634 238 -39.3465 239 -38.3407 240 -39.3504
241 -34.7767 242 -35.8205 243 -34.7842 244 -35.2519 245 -34.9386
246 -35.4259 247 -35.3160 248 -39.7762 249 -34.9235 250 -35.1531
251 -34.9638 252 -34.7545 253 -34.6667 254 -34.9052 255 -34.9242
256 -35.0923 257 -38.8285 258 -35.1164 259 -35.1038 260 -34.9587
261 -34.3894 262 -36.1717 263 -36.5651 264 -36.4400 265 -36.2487
266 -36.1024 267 -36.6900 268 -36.4851 269 -36.4750 270 -36.3266
271 -36.1139 272 -36.0321 273 -36.1103 274 -36.1758 275 -36.3295
276 -36.3217 277 -36.1439 278 -37.0821 279 -36.1543 280 -36.1266
281 -36.1660 282 -35.9009 283 -35.6723 284 -35.6234 285 -36.2400
286 -36.4439 287 -36.1085 288 -36.6125 289 -36.4258 290 -36.1753
291 -36.0573 292 -36.7867 293 -36.5633 294 -36.4129 295 -36.2976
296 -36.1326 297 -35.9692 298 -36.1163 299 -36.0733 300 -36.3859
301 -36.1901 302 -36.1978 303 -36.9497 304 -36.1318 305 -36.0272
306 -36.0918 307 -35.8821 308 -35.7331 309 -35.6080 310 -35.9692
311 -36.2824 312 -36.2647 313 -36.5696 314 -36.4054 315 -36.2558
316 -36.0187 317 -36.5297 318 -36.5821 319 -36.4954 320 -36.3410
321 -36.2686 322 -35.9156 323 -36.2597 324 -36.0988 325 -36.3947
326 -36.2111 327 -35.9985 328 -36.1923 329 -36.2163 330 -36.1430
331 -36.0475 332 -35.8266 333 -35.7737 334 -36.0139 335 -36.3868
336 -35.1600 337 -34.7570 338 -34.9523 339 -35.1858 340 -36.9419
341 -36.5050 342 -35.9474 343 -36.2683 344 -36.5120 345 -36.4012
346 -36.4374 347 -35.9244 348 -36.6024 349 -36.2557 350 -36.4088
351 -36.3119 352 -35.9276 353 -39.4306 354 -36.0629 355 -36.8326
356 -36.5915 357 -36.2968 358 -36.2372 359 -36.7682 360 -36.2434
361 -36.0828 362 -36.1562 363 -36.5467 364 -36.4203 365 -36.4823
366 -35.7822 367 -36.6437 368 -36.1921 369 -36.0877 370 -36.2429
371 -36.1608 372 -36.1263 373 -36.2410 374 -36.6270 375 -36.6112
376 -36.3165 377 -36.3728 378 -34.9925 379 -36.3017 380 -37.9616
381 -34.7536 382 -36.2321 383 -35.3938 384 -36.3363 385 -34.9183
386 -36.3814 387 -35.0703 388 -35.8295 389 -36.3312 390 -38.5874
391 -39.2640 392 -36.3513 393 -38.7289 394 -39.2704 395 -36.3382
396 -36.3413 397 -34.8938 398 -36.2410 399 -35.3349 400 -36.1013
401 -34.6175 402 -36.1495 403 -34.7198 404 -36.1520 405 -34.6836
406 -36.1865 407 -36.1792 408 -35.2711 409 -35.5827 410 -38.8271
411 -35.1863 412 -38.6738 413 -35.5737 414 -39.2864 415 -34.8714
416 -38.6934 417 -35.1814 418 -38.5904 419 -34.6361 420 -39.0890
421 -35.0100 422 -39.3158 423 -34.5114 424 -38.2454
E-fermi : -0.6656 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1211 2.00000
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3 -20.4908 2.00000
4 -20.4286 2.00000
5 -20.3916 2.00000
6 -20.3522 2.00000
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150 -9.8832 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10534.22429 10752.72099 11577.17151 -381.65643 -142.49415 -554.48472
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-------------------------------------------------------------------------------------
Total -22.1494925 -27.6223836 -37.3294399 1.7644926 -3.0809682 -6.1275749
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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-----------------------------------------------------------------------------------------------
0.127E+03 0.835E+02 0.168E+02 0.188E-11 0.200E-11 -.840E-12 -.126E+03 -.835E+02 -.169E+02 -.138E+01 0.113E-01 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16398 0.82903 15.93704 -0.047324 -0.026038 -0.014687
3.83289 1.28105 7.95566 0.020384 -0.010276 0.012183
1.11269 4.07391 1.93559 0.000986 0.042814 -0.132086
4.31993 5.42594 5.02789 0.022283 0.005741 0.005546
0.85222 1.43847 8.63806 -0.014865 0.007238 0.025388
2.92065 1.27660 15.01515 -0.001492 -0.017724 0.001197
0.12234 3.15142 11.11159 -0.036103 0.018700 0.030048
2.89344 3.40099 12.69643 -0.016570 0.006178 -0.003300
0.96680 6.21012 16.45968 -0.026831 0.037287 -0.054471
4.50327 7.31265 7.52988 0.006922 0.014214 0.004831
1.39498 10.84161 2.37542 0.003877 0.026134 -0.030164
4.36755 9.95365 2.62606 0.039047 0.019214 0.000726
1.68925 6.49664 8.04306 0.017597 0.012587 0.014048
3.53339 5.55557 14.79666 0.012114 0.006091 -0.003071
0.33125 12.00396 10.64712 -0.024376 -0.016302 0.023446
4.24042 10.74987 12.90167 -0.000273 -0.004421 0.024579
1.65684 12.86533 16.76007 -0.029446 -0.003058 -0.030410
3.93146 14.29033 4.60513 -0.002660 -0.007407 0.002862
1.18058 15.71500 1.43537 -0.035580 -0.037561 -0.025525
3.44071 0.21465 3.04011 -0.016789 -0.025241 -0.025835
2.22117 12.63436 8.16578 -0.009528 -0.003850 0.014343
4.26193 12.85069 15.16670 -0.007901 0.011671 0.010710
0.67255 16.10433 10.86574 -0.031374 -0.008925 0.022675
2.85906 15.24773 13.58516 -0.012794 0.002233 0.010958
5.75460 1.06652 16.09756 0.001826 -0.003476 -0.006072
10.74191 0.17395 6.25139 0.010948 -0.031497 0.012117
8.00386 3.11762 0.31142 0.004430 0.021903 -0.039587
10.72550 4.76764 2.95085 -0.067927 0.071674 -0.072211
6.47281 0.25526 9.14873 0.019375 -0.011435 0.014696
9.42034 1.29905 13.41365 0.030214 0.014979 0.009442
8.15149 2.71606 8.21253 -0.016488 -0.001302 0.023294
9.91347 5.04033 9.46394 -0.005318 -0.003045 0.071168
7.83043 5.00622 14.71280 0.011871 0.034989 0.005955
11.83659 4.83327 5.90576 -0.157854 0.018926 -0.052842
7.50131 7.59224 16.30937 0.021417 0.021711 0.041316
9.08004 9.75929 2.56890 -0.091781 0.032457 -0.022041
7.26415 8.12248 7.72836 -0.006232 0.008656 0.000915
9.13793 6.05716 12.28125 0.020988 0.037720 0.057382
8.95489 10.91915 13.93220 0.036107 -0.002516 0.037362
10.31113 14.49507 16.72391 0.050127 -0.033213 -0.010297
10.73396 12.69935 8.24268 -0.005462 -0.022142 -0.013878
7.36612 14.80648 3.37750 0.024564 -0.021288 -0.018900
7.00052 12.24423 8.35141 0.005640 0.006699 0.002555
11.35062 11.81500 15.58958 0.032681 0.011378 0.011939
6.87397 14.27065 10.85081 0.027345 -0.013138 0.024799
9.46108 15.08637 12.35104 0.036740 -0.019892 0.025079
15.44787 0.83303 6.14343 0.009128 -0.033169 -0.003137
13.53562 4.96057 1.75134 0.045532 0.309636 -0.087264
15.71981 5.29494 4.11050 0.033226 0.074877 -0.141399
11.66894 0.95069 9.15032 0.010480 -0.028266 0.041795
13.94599 1.11520 15.03054 0.007922 -0.135065 -0.023075
12.82435 3.77770 9.60113 0.023003 -0.021636 0.113506
14.51356 4.95285 11.90814 -0.017820 0.057619 0.073581
13.15389 6.50889 15.66376 -0.026743 -0.100831 -0.051718
0.08119 7.83490 5.73326 0.019173 0.025857 0.031837
12.06461 9.05263 3.10503 -0.073800 0.034438 -0.056258
16.41212 10.72123 4.89514 -0.019631 0.025435 -0.026761
14.68790 8.74181 7.79843 -0.007076 0.019668 0.007340
14.93487 7.62594 13.18031 -0.049317 -0.018400 0.101356
12.15645 8.12192 9.37765 0.005951 0.026147 0.038488
15.04832 10.72276 12.58139 -0.030571 -0.016123 0.050091
13.10617 11.23571 1.31427 -0.017361 0.013256 -0.058120
16.26526 13.33982 6.48979 -0.011971 0.007010 -0.011739
13.40679 13.86026 2.82347 -0.014098 -0.037703 -0.072551
16.00152 15.24176 3.95947 -0.011670 -0.031936 -0.041677
13.70813 12.35989 7.63057 -0.019089 -0.008758 0.006240
15.87989 12.47852 15.01435 -0.072486 0.069997 -0.003861
12.18322 15.32132 11.05255 0.033858 0.014656 0.101380
13.83211 14.59707 15.03287 -0.172483 -0.058312 0.024861
0.14486 16.63089 0.58014 0.011501 0.014730 -0.002446
4.55661 2.69259 7.46745 0.004922 0.006075 -0.003616
4.78563 6.10611 6.45333 -0.001344 -0.005098 -0.009755
3.06408 6.27452 4.38238 -0.007623 0.006136 -0.006056
2.47839 1.68556 8.76465 -0.017699 0.001557 0.004585
0.51969 16.66879 9.30122 0.008017 0.011657 -0.005318
2.91150 2.00888 13.56329 0.003946 0.000325 -0.005765
0.11359 2.60952 9.56290 0.009841 -0.012940 -0.019863
2.65317 4.62947 13.75228 0.006945 -0.011546 -0.020705
1.62075 3.41539 11.65727 0.007390 0.001587 -0.003933
1.58813 1.69057 15.85970 0.018170 0.007505 0.003277
0.94374 5.55876 1.20524 0.024036 -0.045038 0.059160
2.96214 10.84943 2.75111 -0.011902 -0.013903 0.004297
3.23352 6.92948 8.47422 -0.000463 -0.007504 0.000035
1.36741 7.16712 6.53130 -0.040524 0.022348 -0.034415
4.58976 11.47187 14.33674 -0.004086 0.003991 -0.002769
5.45165 9.71434 12.46887 0.001112 -0.001047 -0.006842
2.49294 6.25913 15.84117 -0.009318 0.009182 0.018719
1.08860 11.79216 1.08264 0.016119 -0.000001 0.019861
4.21194 15.55973 3.57871 -0.000967 0.004292 0.004321
1.55124 14.35705 0.63960 0.000357 0.012909 0.017428
3.56657 0.25203 6.71736 -0.005466 -0.008392 -0.008445
2.46397 0.81668 4.25725 -0.002112 0.021513 0.014027
2.55385 16.56746 1.70968 0.021064 0.017907 0.026245
3.51157 13.85343 14.11565 0.011589 -0.004916 0.002908
2.95848 16.34365 14.81305 0.006259 0.020064 -0.004103
5.58377 13.98790 11.82896 -0.001045 -0.004654 -0.008344
3.67248 15.78692 12.28213 0.006782 -0.007636 -0.005505
3.20221 12.51557 16.38855 -0.000447 0.001644 0.005635
0.77116 12.77686 15.39066 0.054885 -0.004531 0.025667
5.75381 0.13973 0.72038 0.016457 -0.001099 0.017612
6.75899 2.31861 16.36384 0.007142 0.000346 0.009856
11.29971 4.35366 4.42723 0.062225 -0.006972 0.080209
11.97199 5.37552 2.05655 -0.024195 -0.060434 0.025263
9.41610 15.97089 6.78709 -0.010977 0.018543 0.002280
4.86642 0.56332 8.97853 -0.003470 0.001239 -0.000371
6.69026 15.77020 10.27269 -0.009923 0.030018 -0.030669
9.66510 5.08030 11.07648 0.000804 -0.005825 -0.058630
11.39918 4.41959 9.18978 -0.021743 0.006544 -0.026749
8.77238 4.12569 8.76747 -0.018758 -0.011116 -0.024511
4.24657 1.72772 15.88839 -0.011457 0.003076 -0.008991
8.46246 4.31886 16.06298 -0.014491 -0.031179 0.028720
7.29395 6.50649 15.06643 -0.002055 -0.029080 -0.026465
10.50169 8.92990 2.63591 0.109878 -0.044580 0.024613
9.30407 11.22137 1.83809 0.006384 0.031678 0.002429
5.86239 7.54165 8.41709 -0.008618 -0.011460 -0.020521
7.15315 2.99445 6.94231 0.013595 -0.003692 -0.001663
8.36537 8.48350 8.91240 0.000070 -0.001806 -0.009559
10.27730 10.78610 14.92367 -0.025632 -0.004113 -0.027209
9.35245 11.52773 12.45315 -0.001119 -0.000668 -0.018094
9.04639 5.11016 13.62464 -0.009513 0.010423 -0.021625
4.64005 4.66713 15.61880 0.000338 0.008337 -0.002351
8.93739 15.34531 16.31486 -0.031704 0.012498 -0.000223
12.94202 13.05536 4.16976 -0.007172 0.011642 0.029469
7.33425 15.53492 1.84361 -0.012469 0.019336 0.000150
9.84127 14.02768 8.51629 -0.008398 0.033146 -0.019368
6.97782 13.12663 6.96522 -0.004826 0.005606 -0.011735
5.69664 11.24024 8.50398 -0.016785 -0.023814 -0.013063
12.76760 11.82764 14.80807 0.000854 -0.029277 -0.007661
6.94271 13.14183 9.70524 -0.005873 0.006710 0.016357
9.03582 16.65771 12.48329 -0.012736 0.000773 -0.001802
10.63475 14.85724 11.25640 -0.012014 0.002915 -0.007721
8.19806 14.18449 11.79877 -0.024840 -0.006265 -0.019402
10.61633 13.27412 15.66763 -0.027082 0.016770 0.006090
12.21929 14.89701 2.35898 -0.008910 0.005344 0.027394
13.64824 3.37729 1.31727 -0.047315 -0.208352 0.000201
14.40042 5.19003 3.13139 0.038136 -0.046486 0.061420
11.49957 0.91440 7.52981 -0.002553 0.007507 -0.004885
12.30822 16.22545 9.69265 -0.016467 0.018288 -0.039049
13.95595 1.46586 13.38651 0.006350 0.028747 -0.021047
12.70513 2.14615 9.59848 -0.009539 0.017257 -0.020657
14.37622 6.58480 12.00214 -0.002960 -0.050732 -0.055791
15.92105 4.53446 11.13660 0.037531 -0.039274 -0.034710
13.26485 4.29396 11.09385 -0.040632 -0.015833 -0.071687
12.52463 1.56868 15.66492 -0.027241 0.027030 0.025253
10.00810 0.80617 14.89132 -0.016134 0.003124 -0.008846
0.51688 9.39306 5.43880 0.001677 -0.050935 0.011578
16.36508 11.72731 6.16917 0.000284 0.007102 0.008524
0.52848 11.41120 3.64916 0.001938 -0.004163 0.014191
15.46210 7.75539 6.72959 0.033509 -0.011840 -0.033424
10.85172 6.04714 6.41186 0.019535 -0.062527 -0.049507
13.93652 4.25834 8.49392 0.019453 0.009177 -0.027609
14.55021 9.18237 12.78605 0.002792 0.033522 -0.024736
13.62190 7.86078 8.66695 0.015086 0.002534 -0.008517
15.84633 11.26091 13.91231 0.019090 -0.009117 0.005999
16.06045 10.80113 11.30717 0.040756 0.017869 -0.059154
13.68445 11.61902 12.35413 0.002378 0.003484 -0.028031
14.21299 7.23731 14.58154 0.062874 0.051418 -0.037086
12.59478 10.60239 2.75908 -0.002086 -0.035066 0.048552
16.33312 14.09350 5.04521 0.005777 -0.002346 0.033336
13.70278 12.72466 1.66927 0.006419 0.003677 0.047733
15.83797 16.66917 4.72583 -0.008052 0.029619 0.030356
0.57038 15.38770 2.91548 -0.007204 0.010235 0.012785
14.70865 14.80249 3.08117 0.031002 0.022654 0.026836
14.78672 13.51760 7.19583 0.020330 0.007169 -0.006048
12.39023 13.04753 8.35857 0.017077 -0.004004 -0.013906
11.08124 8.26066 8.10589 -0.008923 -0.013708 -0.025635
15.17721 13.83353 14.41855 0.089052 -0.062246 -0.026264
13.09273 13.95201 10.84791 -0.004135 0.003611 -0.013140
14.19245 16.18432 15.19921 0.042191 0.135713 0.005355
12.55584 16.13025 12.39868 -0.030297 -0.019209 -0.071886
11.73668 11.36872 0.37378 0.034147 -0.006424 0.024204
2.92670 3.62235 1.92262 0.014507 0.001521 0.029706
5.72147 5.27193 3.83901 -0.007472 -0.003837 -0.003645
0.40139 1.47147 6.83875 -0.004630 -0.004049 -0.012023
4.44524 3.53773 11.70272 -0.014824 0.000699 0.003464
15.38248 1.96231 15.84131 0.026338 0.013875 0.019878
4.00669 8.37444 1.69085 -0.014795 0.006567 -0.004531
0.33444 7.95189 16.59225 0.009016 -0.018357 0.017081
4.87408 9.54711 4.37061 -0.022176 -0.007924 -0.023959
5.58270 11.08245 1.78556 -0.037492 -0.029674 0.004539
1.61633 4.67731 7.74899 0.009434 0.008689 -0.014385
4.38609 6.86087 13.79605 0.002941 -0.005317 0.002230
0.62270 7.07747 9.43582 0.012702 -0.012368 -0.014769
2.57256 9.95557 13.01138 0.006219 -0.007317 -0.004763
0.09775 7.47376 13.21523 0.015478 0.000881 -0.023157
3.02279 11.73660 6.71440 -0.005051 0.002311 -0.011871
0.95057 13.90272 7.57781 -0.010451 -0.006500 -0.000044
1.38225 11.34273 9.27060 -0.000835 0.009885 -0.006778
3.52927 13.58175 9.11049 -0.005775 -0.001414 -0.005722
10.15532 1.35904 4.94923 -0.008825 0.007443 -0.009881
9.33241 5.97589 3.08768 0.002173 -0.030795 -0.012868
10.70664 2.36579 12.64925 -0.026482 -0.013210 0.009535
7.34556 1.81116 9.63364 -0.001579 -0.009898 -0.020154
6.22896 0.09169 14.60772 -0.001324 0.001238 -0.001224
8.39496 10.02406 4.26850 0.024874 0.007046 -0.023277
10.44406 11.92654 6.57622 0.008074 0.014538 0.014677
7.94654 6.92357 6.51437 0.003038 -0.010649 -0.005369
7.98743 9.20251 10.11208 -0.004579 0.005878 0.018200
10.29435 7.46551 12.60850 -0.019722 -0.014516 -0.016495
12.11726 9.63928 10.43150 0.005375 -0.034538 -0.027071
6.78950 0.15531 1.67731 0.001923 -0.006354 -0.007977
6.51273 9.11197 15.89131 0.005020 0.001977 -0.010635
9.00936 14.04960 3.73657 -0.005545 0.002153 0.013532
11.88643 15.57547 5.57318 -0.018493 0.017302 0.022345
5.82489 13.54095 15.85688 -0.010545 -0.008027 -0.006674
13.06172 2.26308 1.98971 0.089974 0.042318 0.055932
14.28992 2.18046 5.60083 -0.009855 0.028638 -0.012865
16.36893 7.05352 4.10828 -0.000107 -0.016101 0.030660
0.41809 4.11397 3.66978 -0.015955 -0.034292 0.106017
14.67695 16.50318 7.48681 -0.004222 0.020510 -0.014920
14.21266 5.96881 0.35715 -0.011613 -0.020064 0.056875
11.88172 7.78304 16.14275 -0.005149 0.025956 0.012016
12.31041 8.72483 4.89621 0.000578 -0.015577 0.025329
12.30587 5.03133 14.90206 0.034552 0.090512 0.030472
15.65855 15.84199 11.55283 0.037021 -0.000155 -0.002971
14.38086 10.10462 0.59570 -0.001820 0.009673 0.004733
3.82309 4.04535 5.37732 0.002179 -0.001528 0.003768
1.42626 0.44842 11.64262 0.003612 -0.001340 -0.003275
10.26289 3.50311 2.30750 0.020019 -0.006020 0.005099
6.95876 16.38456 7.84199 -0.007901 0.006734 0.003919
6.74111 4.20575 14.13117 0.005399 -0.001391 -0.003468
8.95472 7.89784 16.42455 -0.001980 -0.004300 -0.002797
6.88385 9.39621 7.03776 -0.001607 0.007072 -0.000736
6.30952 13.75774 3.42653 -0.012978 0.001336 -0.003862
8.25475 11.48088 8.30227 0.008084 -0.011114 -0.005534
9.82373 14.52354 13.65972 -0.004284 0.012891 -0.003614
14.56261 4.36974 13.26329 0.002412 0.000550 -0.008424
15.67768 9.36768 8.70687 -0.005660 -0.005908 -0.011404
4.09311 3.25793 6.81514 -0.001605 0.003428 0.000156
4.42509 15.19744 12.01303 -0.006848 0.006849 0.003213
8.57197 16.42763 6.95930 0.013134 -0.013892 0.002121
10.12060 11.29989 1.29594 -0.022459 -0.014009 0.002660
6.17951 2.93485 7.12169 -0.010049 0.000945 -0.004293
4.46216 3.73631 15.85931 -0.002154 -0.007024 -0.006129
12.78260 12.10384 3.98348 -0.009101 -0.010945 -0.007711
9.66478 14.70674 7.80881 0.004958 -0.020537 0.026870
12.88046 11.77241 13.81900 -0.003647 0.010627 0.016956
14.81033 1.73904 13.00324 -0.015569 0.002098 0.011998
11.11649 6.77030 7.02813 -0.000199 0.046754 0.068001
14.85974 4.02855 8.70155 -0.015100 0.015031 0.001571
0.19114 16.56488 14.79109 0.006548 0.006846 0.003048
16.14163 2.14662 11.98544 0.006802 0.009422 -0.012068
0.16385 5.32557 15.56425 0.021186 0.005050 0.004554
0.92177 9.47908 2.07218 0.002763 -0.004200 0.007958
16.08280 13.05733 10.14194 0.002648 -0.006853 -0.000433
4.27497 11.77923 11.81435 -0.001617 0.007778 -0.005373
2.56639 14.41625 5.17189 0.000169 0.001175 0.005749
1.51937 0.56907 4.22612 -0.006240 -0.008232 -0.007558
1.43561 14.83728 10.78396 -0.000995 0.012101 -0.003765
9.15154 2.19840 0.51692 -0.003340 -0.003930 0.007489
9.26747 1.91784 7.67180 -0.005170 0.012347 -0.001744
7.03838 6.94721 0.81248 -0.003242 -0.006886 -0.003916
8.15618 8.91363 1.76117 -0.005070 -0.014077 -0.000392
7.75895 6.52987 11.94088 0.001621 -0.007134 -0.006678
8.49520 9.52749 13.73929 -0.005642 -0.004256 -0.007940
11.42150 15.47572 16.60139 -0.012671 0.000907 0.002763
8.25734 15.30109 0.27286 0.012662 -0.001742 -0.010559
7.03245 15.89207 4.34730 -0.006076 0.013049 0.007499
10.35667 1.18382 9.78897 0.007836 -0.001767 -0.002685
15.20572 12.10147 16.25400 0.017967 0.000772 0.001940
12.69301 14.42338 14.12105 0.038487 -0.002878 0.036972
3.51587 4.51886 1.68354 0.005730 0.005992 -0.009770
5.40977 4.74109 2.92941 0.003167 0.001025 0.001997
5.33397 3.55651 12.35071 -0.000660 0.002420 -0.004189
0.05399 8.15940 0.86842 0.003341 0.004757 -0.014089
6.58924 10.65564 1.70894 -0.009270 0.003217 -0.000402
0.57004 4.36167 7.64792 -0.012172 -0.000813 0.000236
5.20229 6.42154 13.20608 0.008617 0.003099 -0.005374
0.68591 8.16388 9.58136 0.000057 0.004185 0.002599
0.48365 7.72711 12.21808 0.004722 -0.002895 0.001646
2.39680 11.71698 5.81356 0.009934 0.004209 0.008362
4.03385 14.29073 8.43494 0.001526 -0.007434 0.012241
9.34896 2.02040 5.29496 -0.000510 -0.007364 -0.002402
8.49394 5.47556 3.59085 -0.003512 -0.001350 -0.002731
6.22609 0.72251 13.70886 -0.001544 -0.003317 0.004320
10.72002 10.86199 6.60060 -0.007173 0.004012 -0.007496
11.09209 9.96777 10.64961 -0.005571 0.011957 0.006706
7.61373 0.81537 1.35584 -0.003702 -0.007483 0.003726
6.93119 10.00059 16.37997 0.003716 -0.003796 0.003692
12.23421 14.88493 6.35161 0.002091 -0.000143 -0.000141
6.35476 12.78588 16.45190 0.005806 0.004596 0.003131
15.36733 15.78327 7.93181 -0.000991 -0.000182 0.006429
11.22044 7.38649 0.16138 -0.019278 -0.017416 0.031721
11.40752 4.79442 15.49176 -0.034108 -0.029163 0.006191
15.05178 0.05423 11.34744 -0.000087 -0.010711 0.000578
14.21106 9.09097 0.98085 0.002923 -0.002593 0.004913
3.14596 2.85303 1.17077 -0.005903 0.002508 -0.005408
6.12180 6.25049 3.53978 0.003817 0.000186 -0.000012
4.44924 4.44133 11.07572 0.000167 -0.003108 -0.000883
16.12632 8.10983 15.97013 0.001524 -0.002526 -0.003384
5.22683 11.30740 0.77404 0.007005 -0.000675 0.023278
2.13106 4.42064 6.81219 -0.001457 0.004504 -0.000998
4.80294 7.64266 14.44211 0.006839 0.001444 0.001614
16.24926 6.78759 9.33669 -0.005491 0.004111 0.003326
0.42699 6.45338 13.45556 0.000917 -0.011386 0.000965
3.23737 10.69224 6.98218 -0.002432 0.006671 -0.004053
4.27739 12.88507 9.50409 -0.004934 0.006403 -0.000665
10.96259 1.99533 4.56600 -0.011534 -0.006197 0.008079
8.99039 6.32077 2.10201 0.004952 -0.008093 0.005148
5.52835 15.94702 14.44235 0.003122 -0.005729 -0.000872
11.02338 12.42372 5.78527 -0.006011 -0.007621 0.005828
12.62772 10.48300 9.94822 0.011864 0.008829 -0.006830
6.38733 0.51384 2.63837 -0.009491 0.008186 0.007088
6.54204 9.29186 14.80906 -0.001372 -0.003136 0.012143
11.38499 14.98504 4.80183 -0.002857 -0.007527 -0.007887
5.62623 14.40507 16.50573 0.003726 -0.006912 0.000995
13.75730 15.98502 7.21583 0.003057 0.006633 0.000409
11.26201 8.05900 15.28041 -0.011983 -0.000050 -0.028603
12.93068 4.13026 14.89375 0.007360 -0.028877 -0.004916
15.16718 14.98750 11.07156 -0.000361 0.006933 0.007319
14.34737 10.06613 16.26447 -0.001739 -0.002429 0.011972
3.24290 3.24644 2.90477 0.018191 0.005397 -0.013984
6.52376 4.69061 4.31768 0.005045 -0.001832 0.003340
4.51391 2.65887 11.04487 0.001957 0.007370 0.000674
1.10321 8.67993 16.29831 0.002896 0.008911 -0.002647
5.65406 12.03241 2.33381 0.003347 -0.011174 -0.002657
2.07937 4.11332 8.56566 0.000012 -0.012278 0.006224
3.64482 7.29848 13.11214 0.000857 0.002617 -0.003194
1.00954 6.58799 10.34267 -0.007638 0.004382 0.005053
0.54712 8.16826 13.93312 0.009822 -0.001229 0.007756
3.98571 12.20113 6.45637 0.000358 -0.005415 -0.006946
3.11250 14.16767 9.94008 0.003118 -0.014607 -0.012887
9.76835 0.75844 4.10990 0.005804 0.015377 0.002615
9.62259 6.84903 3.68318 0.001343 -0.003787 -0.000557
7.22854 16.33515 14.72904 0.000524 -0.003038 0.002615
9.37944 12.00169 6.32384 0.009904 -0.003974 -0.002911
12.61574 9.45567 11.38987 0.008685 -0.011967 0.004070
5.46326 9.02547 16.19899 0.000386 0.005970 0.001832
12.76905 16.03706 5.11109 0.002808 -0.005345 -0.002753
6.49320 13.85183 15.04273 0.005608 -0.002498 0.007867
14.43377 0.54924 8.27922 -0.002037 0.000065 0.008254
12.33644 8.70533 16.51877 0.008154 0.023514 0.009303
11.97110 5.23125 13.87517 -0.014037 -0.016165 -0.017073
15.67689 15.65695 12.63491 -0.007757 -0.000724 -0.009432
15.38576 10.42345 0.89984 -0.003780 -0.002482 0.000620
7.52912 3.69184 1.59782 -0.001440 -0.004159 0.014577
8.13726 2.02978 13.59138 0.002220 -0.006979 -0.001784
12.84941 8.10083 2.28077 0.002257 -0.003049 0.007747
13.96712 9.75821 7.00546 0.006897 -0.009791 -0.002547
1.15340 0.76344 6.44809 -0.001501 -0.003595 -0.010007
15.67246 2.85906 15.26896 -0.000535 0.007360 0.000761
3.31829 7.73772 2.26646 0.001643 0.001017 -0.009687
5.69650 8.81923 4.40129 -0.012310 0.010532 -0.000816
2.29849 9.42642 12.08807 -0.000962 -0.001211 0.002220
0.52222 14.38567 8.46659 0.006859 -0.006130 0.002411
0.74552 10.72425 8.61553 0.003659 0.000204 0.000738
10.31061 2.83886 11.74294 0.001114 -0.001754 0.001026
8.14112 1.56068 10.35471 -0.006909 0.004747 -0.003377
8.03959 9.07369 4.68836 -0.006449 -0.006549 0.017176
7.28110 6.91367 5.63900 0.003391 0.007369 0.011965
10.21130 8.25315 11.85015 0.013061 -0.005576 0.001464
9.15029 13.10273 3.19812 0.000451 -0.012262 -0.014065
12.49259 15.60224 1.74855 0.001106 -0.004015 -0.007161
14.14068 2.91981 6.40049 0.003749 -0.008582 -0.006089
15.57277 7.69573 3.68982 -0.008947 -0.003481 -0.011427
1.23688 4.35238 4.37133 0.003625 -0.007472 -0.000532
15.03457 5.36735 16.69674 0.014746 -0.011581 0.000722
11.77935 7.80894 5.18896 -0.002384 0.014091 -0.000355
0.66657 2.44916 6.40997 0.002560 -0.001793 -0.004840
15.07802 2.32754 0.07101 0.016805 -0.005360 -0.017125
4.92799 7.79371 1.53138 -0.006827 0.001471 -0.001338
4.01232 9.10855 4.88923 0.018904 -0.000792 -0.007167
2.55557 9.23481 13.84103 -0.002403 0.000530 0.002636
1.51750 14.69032 7.05674 -0.000683 0.003504 -0.002070
2.16884 10.68533 9.67889 -0.006546 -0.003482 -0.002677
10.97077 3.17520 13.34202 0.004097 -0.000546 0.003799
6.63625 2.47946 10.14764 0.004057 -0.001581 0.000841
9.17301 10.41804 4.93425 -0.008150 0.005692 0.009581
7.97166 5.90461 6.92456 -0.000776 0.004222 -0.000183
10.04525 7.91597 13.57877 0.013806 -0.004703 -0.016062
9.83725 14.72281 3.48163 0.002660 -0.000598 -0.006873
12.11929 1.98571 1.49525 -0.015450 -0.010602 -0.040985
14.64685 2.70153 4.70380 -0.001029 -0.012859 0.010737
0.54983 7.14143 3.42716 0.006713 -0.017472 -0.016558
0.09396 3.08367 3.89619 0.021551 -0.010457 -0.004220
14.68234 6.86127 0.79953 0.005232 0.000564 0.022014
13.37935 8.57057 5.09854 -0.009695 -0.003637 0.005934
10.09503 13.91875 1.29654 -0.008031 0.006874 -0.003046
13.76085 1.41318 1.92608 -0.005446 -0.010667 -0.017092
11.64304 1.23479 15.35501 0.012117 -0.003552 -0.000468
15.27642 4.96922 5.49492 -0.042067 -0.018434 0.062268
13.30779 1.74473 5.36881 0.010836 0.008457 0.000057
15.04200 10.36727 4.45742 0.001282 -0.004611 0.009761
11.95756 9.54356 5.53609 -0.006389 -0.013051 -0.002601
1.17048 12.59159 11.73304 -0.007888 -0.007843 0.000777
1.80473 10.71469 13.21805 -0.007449 -0.001477 0.004271
9.78640 6.37705 8.90412 0.001116 0.023146 -0.012694
11.61757 1.81161 12.40289 0.002705 -0.000496 0.004654
12.87277 2.47273 3.05393 -0.006314 0.019610 -0.002769
9.51374 0.13528 15.42531 0.007087 -0.000024 -0.006213
5.35211 8.77983 12.72302 0.005216 0.004508 0.003643
7.00484 9.68117 10.00446 -0.002237 0.003952 0.008003
8.95571 12.38317 12.18757 0.005175 -0.004276 0.002184
5.65221 10.52956 7.83803 0.002109 0.007980 0.007256
8.74272 9.97126 10.32025 -0.005385 -0.005120 -0.004390
7.93571 8.49903 10.95237 -0.002848 -0.007713 -0.009962
7.93122 11.77788 14.58301 -0.010128 0.002549 0.000019
11.33763 7.12324 12.63677 0.004004 0.009160 0.002542
4.19338 8.57368 6.82724 0.001535 -0.001186 0.008212
3.55724 8.55983 0.70404 0.007909 -0.000972 0.014642
11.70234 3.61837 6.73689 0.011092 -0.043636 0.040516
8.95799 7.16864 6.17398 -0.013915 0.009759 -0.004980
10.44862 11.79240 9.37798 0.000135 -0.002639 0.001838
9.03977 13.85321 4.81892 -0.005892 -0.004526 -0.004488
13.23060 5.32172 5.81878 0.129473 0.017494 -0.002248
7.55786 10.73476 4.26950 -0.008431 0.010261 0.006893
5.18706 10.44094 4.92852 -0.010140 -0.024185 -0.010657
4.06756 13.01073 3.87271 0.000802 0.008195 -0.001248
4.43710 1.25576 2.78479 0.015423 0.015021 0.001764
3.17159 0.56032 5.86433 -0.003121 0.004576 -0.004135
14.34112 11.49483 8.66456 0.006165 0.007329 -0.015889
10.13736 8.39951 8.37476 0.004474 0.001400 -0.004274
4.92540 14.35718 5.71971 -0.003777 0.000689 -0.006702
6.16055 13.57969 6.68416 0.004801 0.002128 -0.002562
11.87771 6.89835 10.16479 0.002041 0.001003 0.000049
13.62472 12.46218 11.83618 0.001006 -0.007670 0.018404
13.25199 11.60909 6.44314 0.002370 0.002978 0.001884
12.89577 13.56078 9.95508 0.003683 -0.003484 0.000652
0.29732 3.09107 1.16749 0.008164 0.008342 0.013665
2.42828 6.60201 5.05892 0.002224 0.006798 0.005425
1.42879 15.02848 13.28671 0.005176 0.000443 -0.002190
5.14348 13.11205 11.79279 -0.003520 0.001687 0.006656
13.57681 14.08318 16.39764 0.021262 0.013606 -0.025608
13.20819 0.18007 12.53656 0.009370 0.006770 0.005758
-----------------------------------------------------------------------------------
total drift: 0.054530 0.001739 -0.058128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1214084587 eV
energy without entropy= -2429.2192080344 energy(sigma->0) = -2429.15400832
d Force = 0.1714079E-03[ 0.168E-03, 0.175E-03] d Energy =-0.1527379E-01 0.154E-01
d Force =-0.1041185E+00[-0.104E+00,-0.104E+00] d Ewald =-0.1041185E+00-0.435E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.6781533E-02 (-0.1147256E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235470 magnetization
free energy = -0.242911462367E+04 energy without entropy= -0.242923106491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.8755893E-02 (-0.1825449E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0254772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4582
0.4582
free energy = -0.242910586778E+04 energy without entropy= -0.242925816757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.5744473E-03 (-0.7941814E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0251468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3793
0.3793 0.3793
free energy = -0.242910529333E+04 energy without entropy= -0.242926184432E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.3026964E-03 (-0.1627212E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0270778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4171
0.4829 0.4829 0.2856
free energy = -0.242910559603E+04 energy without entropy= -0.242926038271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1832592E-02 (-0.5485470E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0255732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.0685 0.7036 0.7036 0.3718
free energy = -0.242910742862E+04 energy without entropy= -0.242925508813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.7973799E-02 (-0.9176418E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
3.6183 0.8004 0.8004 0.6687 0.3886
free energy = -0.242911540242E+04 energy without entropy= -0.242923208344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.2278914E-01 (-0.3063496E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0221393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.1088 0.8422 0.8422 0.6576 0.3863 0.7366
free energy = -0.242913819156E+04 energy without entropy= -0.242922451258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1409144E-02 (-0.1197494E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0224792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
2.5739 0.8384 0.8384 0.6890 0.3865 0.5495 0.0911
free energy = -0.242913678242E+04 energy without entropy= -0.242922459072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.1075382E-02 (-0.9232038E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0225157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
1.6537 1.6537 0.9221 0.9221 0.6045 0.6643 0.4069 0.3717
free energy = -0.242913570704E+04 energy without entropy= -0.242922236634E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) : 0.1171771E-01 (-0.3165598E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0229143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.7701 2.7701 0.9726 0.9726 0.6176 0.6556 0.5294 0.5294 0.3837
free energy = -0.242912398933E+04 energy without entropy= -0.242923031753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.2223073E-01 (-0.2987476E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
1.6004 1.6004 1.3202 0.9911 0.9911 0.7521 0.7229 0.7229 0.3844 0.4551
free energy = -0.242910175860E+04 energy without entropy= -0.242927860747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1115242E-01 (-0.7393312E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0221133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
3.8278 0.6815 1.1412 1.1412 1.1605 1.1605 0.7466 0.7466 0.6737 0.4252
0.3856
free energy = -0.242911291102E+04 energy without entropy= -0.242923813286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.8699409E-02 (-0.3893873E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0254876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
4.1419 1.2627 1.2627 1.0833 1.0833 0.6846 0.7144 0.7144 0.7021 0.3990
0.3990 0.3599
free energy = -0.242912161043E+04 energy without entropy= -0.242921756413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4520432E-02 (-0.2206678E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0248775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
4.3669 1.2967 1.2967 1.0706 1.0706 0.6868 0.7776 0.7776 0.6931 0.3866
0.4218 0.3483 0.3483
free energy = -0.242912613086E+04 energy without entropy= -0.242921963116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.2488220E-02 (-0.6028340E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0247485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
4.7694 1.3576 1.3576 1.0583 1.0583 0.6893 0.7856 0.7856 0.5146 0.5146
0.7465 0.3811 0.4140 0.4140
free energy = -0.242912861908E+04 energy without entropy= -0.242921972472E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2458331E-02 (-0.5761768E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0247989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
4.2412 1.2602 1.0874 1.0874 0.6971 1.1285 1.1285 0.5817 0.5817 0.8027
0.8027 0.7822 0.5275 0.3850 0.4320
free energy = -0.242913107741E+04 energy without entropy= -0.242922041313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2470729E-02 (-0.1832220E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0250663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
3.7844 1.9926 0.6948 1.0858 1.0858 1.0974 1.0974 0.8175 0.7941 0.7941
0.6053 0.6053 0.5078 0.3848 0.4359 0.2115
free energy = -0.242912860668E+04 energy without entropy= -0.242921820218E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.8058613E-03 (-0.8701739E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0248322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
4.8340 1.7150 1.0723 1.0723 0.6947 1.0871 1.0871 0.6732 0.6732 0.9099
0.9099 0.6923 0.4753 0.4753 0.3848 0.4599 0.4435
free energy = -0.242912780082E+04 energy without entropy= -0.242921780589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.6951438E-02 (-0.1108986E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
5.2294 2.2253 0.6941 1.0619 1.0619 1.1903 1.1903 1.1868 0.7744 0.7744
0.6945 0.6945 0.5547 0.5547 0.4490 0.4490 0.3820 0.3655
free energy = -0.242913475226E+04 energy without entropy= -0.242921998084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.3365600E-02 (-0.2110298E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0242417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
5.3172 1.0032 1.0032 1.0716 1.0716 0.6915 1.2072 1.2072 1.0826 0.7619
0.7619 0.5927 0.5927 0.6321 0.6321 0.4864 0.4864 0.3882 0.3966
free energy = -0.242913811786E+04 energy without entropy= -0.242922195445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 21) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.3481810E-02 (-0.8245882E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
5.3067 1.4720 1.4720 1.0798 1.0798 0.6937 1.1728 1.1728 1.1094 0.7819
0.7819 0.5900 0.5900 0.6630 0.6630 0.4612 0.4612 0.3775 0.3775 0.2727
free energy = -0.242913463605E+04 energy without entropy= -0.242922050614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 22) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.2223590E-02 (-0.2282174E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0245324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
4.7552 1.8569 1.8569 0.6938 1.0780 1.0780 1.2456 1.2456 1.0512 0.7663
0.7663 0.5377 0.5377 0.6017 0.6017 0.5383 0.4874 0.4081 0.3863 0.4459
0.4459
free energy = -0.242913241246E+04 energy without entropy= -0.242922069389E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9605766E-02 (-0.1958478E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0243725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
4.1602 2.5145 2.5145 0.6939 1.0780 1.0780 1.2026 1.2026 1.0586 0.7809
0.7809 0.6556 0.6556 0.5258 0.5258 0.5782 0.5782 0.5088 0.4533 0.3815
0.3722 0.3722
free energy = -0.242912280669E+04 energy without entropy= -0.242922019754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 24) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.7441495E-02 (-0.7369236E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
3.7513 3.5471 3.5471 0.6939 1.0813 1.0813 1.1114 1.1114 1.0837 0.8062
0.8062 0.5689 0.5689 0.6581 0.6581 0.5712 0.5712 0.5808 0.4558 0.3863
0.4063 0.4220 0.4220
free energy = -0.242911536519E+04 energy without entropy= -0.242922988008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 25) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) : 0.1217571E-01 (-0.5187945E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0229004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
3.6749 3.2690 3.2690 1.0818 1.0818 0.6939 1.1640 1.1640 0.8052 0.8052
0.9676 0.5570 0.5570 0.7021 0.7021 0.5833 0.5833 0.6036 0.4351 0.4351
0.4495 0.3860 0.4086 0.2535
free energy = -0.242910318948E+04 energy without entropy= -0.242925936976E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 26) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1076117E-01 (-0.8524125E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
2.6776 2.6776 2.2413 2.2413 0.6939 1.0893 1.0893 0.9726 0.9726 1.0004
0.9203 0.9203 0.7424 0.7424 0.5545 0.5545 0.5808 0.5808 0.6802 0.5648
0.4320 0.4320 0.4240 0.3857 0.4024
free energy = -0.242911395065E+04 energy without entropy= -0.242923228148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 27) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3226753E-02 (-0.5836289E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
2.9075 2.9075 2.4532 2.4532 1.5017 0.6939 1.0976 1.0976 1.0087 1.0087
0.6788 0.6788 0.8049 0.8049 0.5580 0.5580 0.5965 0.5965 0.6250 0.5878
0.5878 0.4432 0.3859 0.4074 0.4143 0.4143
free energy = -0.242911717740E+04 energy without entropy= -0.242922464957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2089428E-03 (-0.1659836E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
3.6411 3.6411 2.1258 2.1258 1.7224 0.6939 1.1103 1.1103 1.0345 1.0345
0.6959 0.6959 0.7501 0.7501 0.5570 0.5570 0.7141 0.7141 0.5893 0.5893
0.6130 0.6130 0.3858 0.4361 0.4085 0.4219 0.4219
free energy = -0.242911738635E+04 energy without entropy= -0.242922496422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 29) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.2843898E-02 (-0.2479291E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
4.3981 4.3981 1.5987 1.5987 1.5692 0.6939 1.2511 1.2511 1.1311 1.1311
0.7159 0.7159 0.9010 0.9010 0.8018 0.8018 0.8357 0.5622 0.5622 0.5705
0.5705 0.5998 0.5998 0.4382 0.3859 0.4073 0.4196 0.4196
free energy = -0.242912023024E+04 energy without entropy= -0.242921968938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 30) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.7729394E-02 (-0.2283714E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0229437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
4.2814 4.2814 1.6888 1.6888 1.6736 0.6939 1.1345 1.1345 1.2061 1.2061
0.7152 0.7152 0.8063 0.8063 0.8658 0.8658 0.5619 0.5619 0.8085 0.5718
0.5718 0.6064 0.6064 0.4381 0.3859 0.4075 0.4198 0.4198 0.1428
free energy = -0.242912795964E+04 energy without entropy= -0.242921541441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 31) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2863604E-02 (-0.2226710E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
4.2819 4.2819 1.6883 1.6883 1.6723 1.1346 1.1346 1.2063 1.2063 0.6939
0.7152 0.7152 0.8672 0.8672 0.8056 0.8056 0.8083 0.5619 0.5619 0.5719
0.5719 0.6064 0.6064 0.4381 0.3859 0.4075 0.4198 0.4198 0.1304 0.0128
free energy = -0.242912509603E+04 energy without entropy= -0.242921601022E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 32) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2433153E-05 (-0.3491727E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
4.2821 4.2821 1.6762 1.6762 1.6387 1.2267 1.2267 1.1360 1.1360 0.6939
0.7142 0.7142 0.8156 0.8156 0.8602 0.8602 0.5621 0.5621 0.7840 0.5719
0.5719 0.6065 0.6065 0.4381 0.3859 0.4074 0.4197 0.4197 0.1589 0.1099
0.1099
free energy = -0.242912509847E+04 energy without entropy= -0.242921604605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 33) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.5277801E-04 (-0.7125991E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0231861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
4.5130 4.5130 1.6234 1.6234 1.6844 1.3249 1.3249 0.6939 1.0899 1.0899
0.7591 0.7591 0.7404 0.7404 0.8456 0.8456 0.7449 0.7449 0.8308 0.5607
0.5607 0.5710 0.5710 0.5904 0.5904 0.4379 0.3859 0.4079 0.4203 0.4203
0.1819 0.1536
free energy = -0.242912515125E+04 energy without entropy= -0.242921604372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 34) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.3769496E-02 (-0.3478857E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0229193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
4.6992 4.6992 1.8186 1.8186 1.6889 1.2372 1.2372 0.6939 1.0815 1.0815
1.0013 1.0013 0.7189 0.7189 0.8422 0.8422 0.7584 0.7584 0.8422 0.5612
0.5612 0.5722 0.5722 0.5967 0.5967 0.4202 0.4202 0.4377 0.3859 0.4073
0.1839 0.2975 0.1639
free energy = -0.242912892074E+04 energy without entropy= -0.242921600360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 35) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.3507140E-02 (-0.1432914E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
4.6954 4.6954 1.8161 1.8161 1.6886 1.2383 1.2383 0.6939 1.0812 1.0812
1.0000 1.0000 0.7189 0.7189 0.8429 0.8429 0.7572 0.7572 0.8419 0.5612
0.5612 0.5720 0.5720 0.5967 0.5967 0.4202 0.4202 0.4377 0.3859 0.4072
0.1838 0.0140 0.3027 0.1634
free energy = -0.242913242788E+04 energy without entropy= -0.242921730743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 36) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.1322739E-03 (-0.1039039E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
4.6592 4.6592 1.8289 1.8289 1.6382 1.2554 1.2554 0.6939 1.0834 1.0834
0.9894 0.9894 0.7200 0.7200 0.8700 0.8700 0.7455 0.7455 0.8222 0.5613
0.5613 0.5715 0.5715 0.5996 0.5996 0.4203 0.4203 0.4374 0.3859 0.4067
0.1849 0.1466 0.3455 0.0100 0.1610
free energy = -0.242913256016E+04 energy without entropy= -0.242921742470E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 37) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1065697E-02 (-0.1579028E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
4.2268 4.2268 1.2738 1.5106 1.5106 1.5437 1.5437 0.6939 1.1097 1.1097
1.3553 1.3553 0.9547 0.9547 0.9160 0.9160 0.7187 0.7187 0.7191 0.7191
0.5613 0.5613 0.5716 0.5716 0.5838 0.5838 0.4913 0.4913 0.4386 0.3859
0.4086 0.4212 0.4212 0.1834 0.0127 0.1586
free energy = -0.242913149446E+04 energy without entropy= -0.242921693606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 38) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2799488E-02 (-0.3342157E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9795
3.3967 3.3967 3.2689 1.7162 1.7162 1.7126 1.7126 1.2938 1.2938 1.1248
1.1248 0.6939 0.8546 0.8546 0.7166 0.7166 0.8325 0.8325 0.7204 0.7204
0.5613 0.5613 0.5890 0.5890 0.5792 0.5792 0.6004 0.6004 0.4210 0.4210
0.3858 0.4457 0.4457 0.4098 0.1834 0.0127 0.1587
free energy = -0.242912869497E+04 energy without entropy= -0.242921616162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 39) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.8424834E-02 (-0.2406819E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
3.5021 3.5021 3.4064 1.6938 1.6938 1.6748 1.6748 1.2728 1.2728 1.1238
1.1238 0.6939 0.8278 0.8278 0.7137 0.7137 0.8656 0.8656 0.7031 0.7031
0.5613 0.5613 0.5819 0.5819 0.5689 0.5689 0.5964 0.5964 0.1834 0.4207
0.4207 0.4377 0.3859 0.4077 0.3976 0.3976 0.0127 0.1587
free energy = -0.242912027014E+04 energy without entropy= -0.242921926628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 40) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1367963E-02 (-0.5590655E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
3.4430 3.5371 3.5371 1.6934 1.6934 1.6823 1.6823 1.2647 1.2647 1.1244
1.1244 0.6939 0.8304 0.8304 0.7137 0.7137 0.8588 0.8588 0.7137 0.7137
0.5613 0.5613 0.5625 0.5625 0.5645 0.5645 0.5981 0.5981 0.1834 0.4207
0.4207 0.3858 0.4346 0.4135 0.4135 0.0127 0.1587 0.2467 0.2467
free energy = -0.242911890217E+04 energy without entropy= -0.242922219816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 41) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5357955E-03 (-0.5730815E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
3.5362 3.5362 3.4374 1.6882 1.6882 1.6534 1.6534 1.2706 1.2706 1.1235
1.1235 0.6939 0.8349 0.8349 0.7138 0.7138 0.8892 0.8892 0.7053 0.7053
0.5613 0.5613 0.5580 0.5580 0.5652 0.5652 0.5966 0.5966 0.1834 0.4208
0.4208 0.3858 0.4356 0.4102 0.4102 0.2289 0.2289 0.0127 0.1586 0.2153
free energy = -0.242911836638E+04 energy without entropy= -0.242922330191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 42) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.3904279E-06 (-0.3865013E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236452 magnetization
free energy = -0.242911836599E+04 energy without entropy= -0.242922334148E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4150 2 -89.2217 3 -87.7886 4 -88.6705 5 -88.9886
6 -89.3055 7 -89.3047 8 -88.9109 9 -88.1808 10 -88.9453
11 -88.7865 12 -87.5642 13 -88.5948 14 -88.5597 15 -87.9700
16 -88.4401 17 -89.3217 18 -88.3468 19 -89.4677 20 -89.0958
21 -87.2810 22 -88.6819 23 -87.7470 24 -88.4976 25 -88.9854
26 -88.1673 27 -88.5815 28 -88.1182 29 -88.7210 30 -88.0774
31 -88.1439 32 -88.6478 33 -88.5595 34 -87.9365 35 -87.7305
36 -87.9745 37 -88.5028 38 -88.2567 39 -88.1967 40 -88.3614
41 -88.0316 42 -88.0778 43 -88.7078 44 -89.0848 45 -89.3372
46 -88.6267 47 -87.9055 48 -88.4687 49 -87.9877 50 -88.7582
51 -88.3892 52 -89.2084 53 -88.9935 54 -87.4305 55 -89.0711
56 -88.3022 57 -88.9660 58 -88.4670 59 -88.7050 60 -88.1772
61 -89.2067 62 -88.9785 63 -88.8551 64 -89.1178 65 -89.4165
66 -88.5292 67 -88.6267 68 -88.7409 69 -87.9132 70 -75.1462
71 -75.5888 72 -75.3203 73 -75.1032 74 -75.1600 75 -74.8623
76 -75.1654 77 -75.4702 78 -74.9825 79 -75.3875 80 -75.0167
81 -74.7104 82 -74.8020 83 -75.2084 84 -75.4755 85 -74.9349
86 -75.0402 87 -74.8281 88 -75.2230 89 -75.3291 90 -75.3219
91 -75.0402 92 -75.7403 93 -75.3149 94 -74.9651 95 -75.0992
96 -75.3694 97 -74.3371 98 -75.0249 99 -75.0457 100 -75.4248
101 -75.2364 102 -74.7214 103 -74.7379 104 -75.2187 105 -75.2512
106 -75.3163 107 -74.9230 108 -75.1646 109 -74.9384 110 -75.4502
111 -75.0838 112 -74.7359 113 -74.7813 114 -74.4347 115 -75.2042
116 -74.5230 117 -75.4234 118 -74.9621 119 -74.7282 120 -74.7924
121 -74.7578 122 -75.1683 123 -74.9124 124 -75.5540 125 -74.2751
126 -75.1159 127 -75.0389 128 -74.7614 129 -75.2865 130 -74.9196
131 -74.7393 132 -75.2738 133 -75.0395 134 -75.1210 135 -74.8479
136 -74.7776 137 -74.8959 138 -74.8980 139 -75.1129 140 -75.0870
141 -75.0432 142 -75.3913 143 -75.1967 144 -74.3193 145 -74.9059
146 -75.2478 147 -75.2218 148 -75.2241 149 -75.2499 150 -74.5225
151 -75.0842 152 -75.0801 153 -75.0164 154 -75.0937 155 -74.9892
156 -75.1376 157 -74.5386 158 -75.1889 159 -75.2129 160 -75.1213
161 -75.1168 162 -75.4286 163 -75.3161 164 -75.0431 165 -75.2204
166 -74.9457 167 -74.7194 168 -74.9019 169 -74.5955 170 -74.4961
171 -75.3385 172 -52.3353 173 -52.8009 174 -52.6823 175 -52.6516
176 -52.3270 177 -52.2300 178 -52.3520 179 -52.3083 180 -52.1539
181 -52.7279 182 -52.6786 183 -52.6511 184 -52.6547 185 -52.4557
186 -52.3291 187 -52.3120 188 -52.4323 189 -52.1026 190 -52.3531
191 -52.2774 192 -51.9798 193 -52.5426 194 -52.5519 195 -52.2865
196 -52.3738 197 -52.4041 198 -54.0189 199 -52.4061 200 -52.2503
201 -55.8310 202 -52.3132 203 -52.2939 204 -52.2002 205 -52.3315
206 -53.9718 207 -52.3270 208 -52.6582 209 -52.5055 210 -52.0322
211 -52.1495 212 -51.8695 213 -52.4312 214 -51.8206 215 -52.1991
216 -52.5656 217 -35.5600 218 -34.8421 219 -34.7867 220 -35.3217
221 -34.9932 222 -34.6730 223 -35.2280 224 -35.1546 225 -35.2341
226 -34.9701 227 -35.2566 228 -35.1218 229 -39.5862 230 -38.0463
231 -39.3144 232 -38.4465 233 -38.2323 234 -38.8402 235 -38.8903
236 -37.8507 237 -38.2631 238 -39.3477 239 -38.3521 240 -39.3540
241 -34.7767 242 -35.8204 243 -34.7921 244 -35.2511 245 -34.9319
246 -35.4203 247 -35.3099 248 -39.7764 249 -34.9104 250 -35.1557
251 -34.9567 252 -34.7569 253 -34.6751 254 -34.9011 255 -34.9234
256 -35.0931 257 -38.8245 258 -35.1107 259 -35.0989 260 -34.9593
261 -34.3923 262 -36.1787 263 -36.5670 264 -36.4376 265 -36.2549
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271 -36.1043 272 -36.0193 273 -36.1109 274 -36.1849 275 -36.3239
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281 -36.1612 282 -35.8966 283 -35.6923 284 -35.6411 285 -36.2324
286 -36.4519 287 -36.1166 288 -36.6139 289 -36.4237 290 -36.1830
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296 -36.1241 297 -35.9542 298 -36.1217 299 -36.0847 300 -36.3812
301 -36.1828 302 -36.1918 303 -36.9437 304 -36.1318 305 -36.0234
306 -36.0869 307 -35.8791 308 -35.7500 309 -35.6270 310 -35.9609
311 -36.2885 312 -36.2714 313 -36.5711 314 -36.4021 315 -36.2595
316 -36.0110 317 -36.5298 318 -36.5817 319 -36.4961 320 -36.3455
321 -36.2587 322 -35.9016 323 -36.2602 324 -36.1106 325 -36.3903
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416 -38.6897 417 -35.1738 418 -38.5814 419 -34.6475 420 -39.0909
421 -35.0041 422 -39.3094 423 -34.5170 424 -38.2415
E-fermi : -0.6847 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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Hartree 10533.72613 10753.12606 11576.86508 -381.83615 -142.17991 -554.89952
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-------------------------------------------------------------------------------------
Total -22.1180606 -27.6572669 -37.2363981 1.7807601 -3.0909966 -6.0214613
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.305E+02 0.188E+02 0.105E+02 -.334E+02 -.195E+02 -.114E+02 0.299E+01 0.720E+00 0.957E+00 -.176E-01 -.213E-01 -.166E-01
0.231E+02 -.285E+02 -.282E+02 -.249E+02 0.326E+02 0.314E+02 0.173E+01 -.401E+01 -.323E+01 0.289E-02 -.340E-01 -.359E-01
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0.223E+02 0.858E+01 -.467E+02 -.233E+02 -.761E+01 0.522E+02 0.976E+00 -.988E+00 -.546E+01 0.156E-01 0.412E-01 -.451E-01
0.340E+02 0.298E+02 -.516E+02 -.377E+02 -.350E+02 0.559E+02 0.370E+01 0.520E+01 -.428E+01 0.173E-01 -.108E-01 0.265E-01
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0.137E+02 0.650E+02 0.576E+02 -.143E+02 -.710E+02 -.630E+02 0.582E+00 0.602E+01 0.546E+01 0.478E-02 -.972E-02 -.118E-02
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0.179E+02 0.300E+02 -.485E+02 -.183E+02 -.336E+02 0.529E+02 0.336E+00 0.361E+01 -.443E+01 0.290E-02 -.478E-02 0.176E-01
0.274E+02 -.107E+01 -.160E+02 -.296E+02 0.291E+01 0.174E+02 0.218E+01 -.182E+01 -.139E+01 0.159E-01 -.886E-02 0.104E-01
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0.689E+01 -.120E+00 0.422E+02 -.907E+01 0.967E+00 -.470E+02 0.221E+01 -.826E+00 0.482E+01 -.183E-01 -.223E-01 -.341E-01
0.103E+02 0.157E+02 0.696E+01 -.106E+02 -.184E+02 -.507E+01 0.304E+00 0.265E+01 -.181E+01 0.192E-01 0.408E-01 -.429E-01
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0.147E+02 0.332E+02 -.172E+02 -.154E+02 -.351E+02 0.197E+02 0.637E+00 0.193E+01 -.249E+01 0.354E-02 -.122E-01 0.130E-01
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0.676E+02 -.201E+02 -.769E+01 -.750E+02 0.212E+02 0.958E+01 0.734E+01 -.109E+01 -.188E+01 0.406E-02 -.152E-01 -.168E-01
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0.634E+02 -.377E+02 0.426E+02 -.700E+02 0.415E+02 -.451E+02 0.664E+01 -.382E+01 0.251E+01 0.387E-02 0.577E-02 -.594E-02
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0.674E+01 -.476E+02 0.417E+02 -.744E+01 0.541E+02 -.457E+02 0.701E+00 -.654E+01 0.397E+01 0.405E-03 -.243E-03 0.284E-01
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0.173E+01 0.438E+02 0.524E+02 -.309E+01 -.469E+02 -.591E+02 0.135E+01 0.307E+01 0.669E+01 0.630E-02 0.260E-02 0.154E-01
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0.319E+02 -.238E+02 -.273E+02 -.370E+02 0.266E+02 0.325E+02 0.516E+01 -.272E+01 -.523E+01 -.273E-01 -.228E-01 -.684E-02
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0.378E+02 0.859E+02 0.529E+01 -.415E+02 -.929E+02 -.544E+01 0.366E+01 0.697E+01 0.144E+00 0.132E-02 -.102E-01 0.116E-01
0.799E+01 -.512E+01 -.235E+02 -.850E+01 0.398E+01 0.264E+02 0.528E+00 0.113E+01 -.294E+01 0.404E-03 0.114E-01 -.202E-01
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-----------------------------------------------------------------------------------------------
0.127E+03 0.836E+02 0.169E+02 -.277E-12 -.245E-11 -.150E-11 -.126E+03 -.836E+02 -.169E+02 -.135E+01 0.228E-01 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.041961 -0.030441 -0.017332
3.83291 1.28106 7.95567 0.020807 -0.013955 0.014802
1.11264 4.07390 1.93561 0.004436 0.044075 -0.137784
4.31993 5.42594 5.02789 0.024241 0.007722 0.009629
0.85223 1.43848 8.63806 -0.013566 -0.002490 0.030204
2.92065 1.27658 15.01515 0.001499 -0.021791 -0.002316
0.12236 3.15142 11.11160 -0.033081 0.013658 0.028659
2.89346 3.40098 12.69643 -0.014140 0.002693 -0.005251
0.96678 6.21011 16.45968 -0.023024 0.040374 -0.057700
4.50328 7.31264 7.52990 0.008932 0.020216 0.004814
1.39497 10.84162 2.37542 0.016948 0.028021 -0.027030
4.36756 9.95367 2.62605 0.050861 0.025245 0.011900
1.68924 6.49664 8.04307 0.021696 0.014666 0.016340
3.53340 5.55556 14.79667 0.014298 0.005662 -0.006733
0.33126 12.00396 10.64712 -0.020827 -0.012682 0.020115
4.24043 10.74987 12.90166 -0.000075 -0.002210 0.023082
1.65686 12.86532 16.76007 -0.026230 -0.004089 -0.029714
3.93146 14.29032 4.60514 -0.001999 -0.010362 0.004771
1.18059 15.71498 1.43537 -0.032106 -0.041413 -0.024598
3.44070 0.21462 3.04011 -0.012224 -0.029714 -0.024385
2.22118 12.63437 8.16578 -0.005140 0.000113 0.015274
4.26193 12.85070 15.16669 -0.007606 0.012700 0.010130
0.67254 16.10432 10.86574 -0.031742 -0.012689 0.024300
2.85906 15.24774 13.58516 -0.011384 0.000673 0.005258
5.75460 1.06652 16.09757 0.003265 -0.010202 -0.006163
10.74192 0.17394 6.25138 0.009036 -0.036967 0.014092
8.00386 3.11762 0.31140 0.000475 0.017027 -0.041754
10.72549 4.76767 2.95084 -0.074829 0.069953 -0.070288
6.47281 0.25528 9.14875 0.020798 -0.012421 0.015885
9.42037 1.29906 13.41367 0.024493 0.019789 0.003584
8.15150 2.71605 8.21254 -0.017361 -0.007202 0.026297
9.91349 5.04030 9.46396 -0.013455 -0.002477 0.073919
7.83043 5.00622 14.71281 0.009333 0.031947 -0.000340
11.83661 4.83326 5.90576 -0.164218 0.021610 -0.048806
7.50130 7.59224 16.30936 0.015064 0.021074 0.037991
9.08005 9.75929 2.56889 -0.081305 0.042062 -0.022465
7.26414 8.12248 7.72837 -0.005705 0.014157 0.002763
9.13793 6.05713 12.28125 0.017195 0.038893 0.052990
8.95489 10.91916 13.93219 0.032659 0.000083 0.032837
10.31113 14.49507 16.72392 0.045079 -0.032100 -0.011673
10.73396 12.69936 8.24269 -0.009078 -0.024528 -0.015848
7.36612 14.80647 3.37751 0.022442 -0.022981 -0.019163
7.00052 12.24425 8.35141 0.005337 0.006338 0.002994
11.35061 11.81499 15.58957 0.030161 0.015197 0.007949
6.87397 14.27066 10.85081 0.026402 -0.013312 0.022901
9.46110 15.08637 12.35104 0.035307 -0.015225 0.021776
15.44789 0.83300 6.14342 0.011565 -0.040096 0.001608
13.53562 4.96058 1.75133 0.044039 0.307892 -0.086892
15.71979 5.29499 4.11046 0.039978 0.078570 -0.137509
11.66894 0.95069 9.15030 0.007076 -0.034837 0.043336
13.94599 1.11521 15.03053 0.006543 -0.126755 -0.027889
12.82436 3.77769 9.60114 0.019942 -0.026225 0.115806
14.51355 4.95285 11.90815 -0.015461 0.054310 0.067432
13.15386 6.50891 15.66373 -0.026717 -0.097397 -0.059157
0.08119 7.83488 5.73327 0.022783 0.035288 0.040135
12.06463 9.05264 3.10502 -0.069358 0.042146 -0.053634
16.41211 10.72124 4.89513 -0.017034 0.031381 -0.023383
14.68789 8.74183 7.79846 -0.008839 0.026166 0.011553
14.93486 7.62595 13.18031 -0.046236 -0.013222 0.090246
12.15644 8.12193 9.37765 0.003145 0.028242 0.044310
15.04831 10.72275 12.58138 -0.028427 -0.008056 0.044112
13.10618 11.23572 1.31423 -0.017184 0.016235 -0.056549
16.26527 13.33979 6.48978 -0.008470 0.009267 -0.004131
13.40681 13.86027 2.82346 -0.014105 -0.036464 -0.066276
16.00154 15.24176 3.95946 -0.008612 -0.038605 -0.036203
13.70812 12.35990 7.63060 -0.021839 -0.007400 0.006558
15.87990 12.47851 15.01435 -0.065233 0.064006 -0.003745
12.18322 15.32133 11.05256 0.029732 0.007289 0.094452
13.83209 14.59707 15.03287 -0.137998 -0.049967 0.015002
0.14486 16.63089 0.58013 0.008978 0.017284 -0.002095
4.55661 2.69258 7.46745 0.004726 0.008985 -0.005078
4.78562 6.10610 6.45334 -0.001877 -0.008896 -0.012700
3.06407 6.27451 4.38238 -0.010763 0.004406 -0.008023
2.47839 1.68555 8.76466 -0.017821 0.004888 0.003257
0.51969 16.66878 9.30122 0.007093 0.017410 -0.011301
2.91151 2.00886 13.56329 0.002749 0.002339 -0.004759
0.11358 2.60952 9.56290 0.007734 -0.008337 -0.018895
2.65318 4.62944 13.75228 0.005210 -0.009356 -0.017897
1.62078 3.41540 11.65728 0.005260 0.003107 -0.003785
1.58813 1.69058 15.85969 0.014728 0.009618 0.005821
0.94372 5.55874 1.20523 0.021414 -0.048572 0.064390
2.96213 10.84944 2.75110 -0.024203 -0.014135 0.001273
3.23350 6.92948 8.47423 -0.003803 -0.009970 0.000650
1.36738 7.16712 6.53129 -0.042829 0.020015 -0.038131
4.58977 11.47188 14.33672 -0.004048 0.002931 -0.001985
5.45166 9.71433 12.46886 0.001376 -0.002406 -0.005740
2.49292 6.25912 15.84119 -0.013755 0.008471 0.021080
1.08861 11.79215 1.08262 0.012962 0.000282 0.018338
4.21195 15.55973 3.57871 -0.001984 0.008033 0.002391
1.55125 14.35705 0.63959 -0.001695 0.014280 0.017073
3.56660 0.25204 6.71737 -0.006238 -0.007963 -0.010466
2.46398 0.81666 4.25725 -0.004395 0.024612 0.013770
2.55387 16.56746 1.70968 0.018345 0.019579 0.024367
3.51157 13.85341 14.11565 0.011286 -0.005974 0.005080
2.95846 16.34365 14.81306 0.005022 0.023243 -0.000392
5.58376 13.98789 11.82897 -0.000171 -0.005984 -0.006828
3.67248 15.78692 12.28213 0.005895 -0.005808 -0.003709
3.20222 12.51555 16.38854 -0.002534 0.002109 0.005211
0.77118 12.77685 15.39066 0.050232 -0.004388 0.025825
5.75383 0.13971 0.72039 0.011556 0.001295 0.013377
6.75899 2.31862 16.36382 0.009796 0.004856 0.012274
11.29976 4.35363 4.42722 0.066295 -0.003084 0.079802
11.97198 5.37552 2.05652 -0.016934 -0.063623 0.024940
9.41609 15.97089 6.78706 -0.009860 0.020330 0.000391
4.86642 0.56334 8.97853 -0.004944 0.002520 -0.000753
6.69025 15.77022 10.27270 -0.009735 0.030270 -0.030354
9.66512 5.08029 11.07648 0.002785 -0.005101 -0.057740
11.39920 4.41961 9.18975 -0.015988 0.004983 -0.031174
8.77240 4.12566 8.76746 -0.014765 -0.005757 -0.025268
4.24656 1.72773 15.88838 -0.013392 0.006080 -0.007470
8.46245 4.31886 16.06298 -0.011213 -0.029070 0.031437
7.29395 6.50649 15.06643 -0.000119 -0.026097 -0.022584
10.50171 8.92990 2.63592 0.106018 -0.047884 0.024113
9.30410 11.22138 1.83813 0.000912 0.025431 0.003454
5.86239 7.54165 8.41709 -0.009983 -0.014399 -0.019876
7.15316 2.99445 6.94231 0.013174 -0.002008 -0.005634
8.36537 8.48348 8.91241 0.001038 -0.004968 -0.011575
10.27729 10.78611 14.92366 -0.022041 -0.005864 -0.023547
9.35243 11.52773 12.45313 -0.001017 -0.002049 -0.015003
9.04637 5.11016 13.62463 -0.007498 0.010100 -0.016964
4.64004 4.66714 15.61881 -0.000041 0.008405 -0.000517
8.93738 15.34532 16.31488 -0.027869 0.010957 0.000619
12.94205 13.05536 4.16975 -0.006868 0.010939 0.025391
7.33426 15.53490 1.84363 -0.010027 0.018684 -0.000795
9.84125 14.02769 8.51628 -0.007693 0.036617 -0.020320
6.97781 13.12663 6.96521 -0.003903 0.005847 -0.013122
5.69665 11.24024 8.50397 -0.017040 -0.024311 -0.012188
12.76759 11.82765 14.80807 0.000002 -0.029202 -0.006019
6.94271 13.14184 9.70525 -0.004973 0.006271 0.017120
9.03582 16.65772 12.48328 -0.010983 -0.003169 -0.000250
10.63475 14.85724 11.25640 -0.009784 0.003284 -0.005704
8.19805 14.18449 11.79877 -0.023831 -0.006955 -0.017655
10.61634 13.27412 15.66762 -0.024266 0.015233 0.007523
12.21931 14.89702 2.35897 -0.007324 0.006871 0.025106
13.64820 3.37730 1.31728 -0.048506 -0.199497 0.002881
14.40041 5.19001 3.13137 0.032879 -0.048976 0.056987
11.49957 0.91441 7.52979 0.000227 0.012161 -0.005555
12.30822 16.22544 9.69265 -0.015604 0.021190 -0.039069
13.95596 1.46586 13.38652 0.003877 0.026937 -0.014487
12.70513 2.14615 9.59846 -0.006428 0.022818 -0.021617
14.37625 6.58479 12.00210 -0.003308 -0.048470 -0.049260
15.92109 4.53446 11.13660 0.033439 -0.035645 -0.032260
13.26487 4.29393 11.09383 -0.038772 -0.013666 -0.068332
12.52463 1.56868 15.66493 -0.022632 0.029466 0.028963
10.00809 0.80618 14.89132 -0.012339 0.000102 -0.003154
0.51688 9.39305 5.43882 -0.000559 -0.057523 0.009510
16.36509 11.72728 6.16919 -0.001476 0.001084 0.003813
0.52850 11.41118 3.64918 -0.001490 -0.005284 0.013549
15.46211 7.75539 6.72961 0.034227 -0.018328 -0.039522
10.85179 6.04717 6.41184 0.030088 -0.069214 -0.052318
13.93656 4.25834 8.49389 0.016609 0.011048 -0.031398
14.55020 9.18238 12.78604 0.002061 0.025317 -0.019455
13.62189 7.86076 8.66694 0.017617 -0.000976 -0.011397
15.84631 11.26093 13.91232 0.017014 -0.010276 0.007536
16.06045 10.80115 11.30716 0.036160 0.013058 -0.053958
13.68443 11.61902 12.35410 0.003460 0.001308 -0.024739
14.21299 7.23730 14.58154 0.053899 0.045434 -0.027833
12.59478 10.60237 2.75909 -0.003138 -0.038721 0.045546
16.33311 14.09349 5.04522 0.003692 0.001144 0.025783
13.70278 12.72466 1.66926 0.005327 0.002493 0.043700
15.83797 16.66918 4.72580 -0.009354 0.034026 0.028103
0.57041 15.38769 2.91548 -0.008527 0.012424 0.010874
14.70866 14.80251 3.08116 0.028366 0.023408 0.023478
14.78674 13.51758 7.19586 0.017378 0.006787 -0.006610
12.39023 13.04754 8.35857 0.020205 -0.004104 -0.014159
11.08122 8.26064 8.10589 -0.008159 -0.017990 -0.031015
15.17722 13.83353 14.41857 0.078219 -0.054952 -0.022087
13.09272 13.95202 10.84791 -0.004380 0.003877 -0.011792
14.19243 16.18433 15.19923 0.039227 0.127027 0.006689
12.55582 16.13025 12.39867 -0.029417 -0.017626 -0.062730
11.73668 11.36871 0.37378 0.034636 -0.009177 0.025593
2.92664 3.62235 1.92265 0.011834 0.002187 0.030904
5.72145 5.27193 3.83901 -0.006438 -0.003988 -0.004663
0.40138 1.47147 6.83875 -0.006064 -0.001231 -0.014343
4.44524 3.53772 11.70273 -0.015018 0.001476 0.003855
15.38249 1.96231 15.84131 0.023141 0.016543 0.023797
4.00670 8.37445 1.69086 -0.015095 0.004792 -0.006212
0.33443 7.95187 16.59226 0.007073 -0.020159 0.016818
4.87409 9.54713 4.37061 -0.025457 -0.008443 -0.035076
5.58270 11.08246 1.78555 -0.042093 -0.036682 0.004415
1.61633 4.67732 7.74900 0.007781 0.008463 -0.015296
4.38606 6.86086 13.79606 0.002534 -0.005212 0.002973
0.62270 7.07746 9.43582 0.011572 -0.012779 -0.014652
2.57257 9.95557 13.01136 0.005030 -0.008397 -0.003398
0.09775 7.47378 13.21522 0.013172 -0.000255 -0.020292
3.02279 11.73659 6.71440 -0.006445 0.001300 -0.012783
0.95058 13.90271 7.57780 -0.013751 -0.007029 -0.002823
1.38226 11.34275 9.27060 -0.003676 0.006722 -0.005094
3.52928 13.58177 9.11048 -0.007311 -0.003721 -0.005707
10.15532 1.35904 4.94920 -0.007534 0.009906 -0.009968
9.33246 5.97591 3.08768 0.005454 -0.030698 -0.013032
10.70663 2.36579 12.64924 -0.026795 -0.015594 0.013535
7.34556 1.81116 9.63363 -0.001194 -0.009266 -0.021530
6.22895 0.09171 14.60772 -0.001816 0.001781 -0.000697
8.39496 10.02405 4.26850 0.021018 0.005888 -0.011051
10.44406 11.92654 6.57622 0.009407 0.014454 0.014985
7.94654 6.92357 6.51437 0.005103 -0.012682 -0.006823
7.98744 9.20253 10.11209 -0.004628 0.006148 0.019503
10.29431 7.46549 12.60851 -0.017965 -0.015334 -0.014439
12.11724 9.63926 10.43149 0.006012 -0.035895 -0.027018
6.78950 0.15531 1.67731 0.004248 -0.005953 -0.005429
6.51273 9.11197 15.89130 0.006509 0.001155 -0.010294
9.00938 14.04961 3.73659 -0.004209 0.002108 0.013059
11.88642 15.57549 5.57318 -0.018688 0.018793 0.020571
5.82488 13.54096 15.85685 -0.009434 -0.008119 -0.006652
13.06168 2.26309 1.98969 0.088672 0.039305 0.056394
14.28991 2.18047 5.60084 -0.011164 0.031903 -0.014748
16.36890 7.05350 4.10830 -0.003857 -0.022059 0.029013
0.41805 4.11398 3.66981 -0.019870 -0.033270 0.106809
14.67696 16.50317 7.48679 -0.004430 0.022733 -0.016762
14.21264 5.96879 0.35715 -0.013437 -0.021468 0.056225
11.88174 7.78303 16.14273 -0.000158 0.022096 0.012909
12.31044 8.72484 4.89622 0.000632 -0.018900 0.025162
12.30588 5.03136 14.90205 0.038609 0.093825 0.036087
15.65856 15.84199 11.55283 0.037363 0.000971 -0.002363
14.38086 10.10463 0.59569 -0.002825 0.008128 0.004222
3.82309 4.04533 5.37731 0.001779 -0.001717 0.003189
1.42625 0.44842 11.64261 0.004347 -0.000162 -0.002876
10.26287 3.50309 2.30754 0.022352 -0.003849 0.005950
6.95876 16.38455 7.84200 -0.007868 0.006877 0.003534
6.74109 4.20573 14.13117 0.005879 -0.000438 -0.002654
8.95469 7.89784 16.42455 -0.000233 -0.003336 -0.001963
6.88384 9.39620 7.03777 -0.001536 0.006479 -0.001075
6.30953 13.75773 3.42655 -0.012840 0.001396 -0.003302
8.25476 11.48087 8.30228 0.007914 -0.011078 -0.005585
9.82373 14.52353 13.65971 -0.004170 0.012617 -0.003077
14.56261 4.36974 13.26327 0.002172 0.000900 -0.007526
15.67767 9.36765 8.70689 -0.005437 -0.006677 -0.011485
4.09311 3.25791 6.81513 -0.001255 0.002949 0.000761
4.42511 15.19744 12.01305 -0.006614 0.006434 0.002873
8.57198 16.42764 6.95929 0.012680 -0.013823 0.002479
10.12061 11.29990 1.29594 -0.017599 -0.011933 0.000747
6.17951 2.93484 7.12170 -0.009847 0.000994 -0.003823
4.46217 3.73631 15.85932 -0.001852 -0.007744 -0.006724
12.78263 12.10384 3.98349 -0.008911 -0.009331 -0.006320
9.66477 14.70674 7.80880 0.005390 -0.024901 0.029149
12.88044 11.77241 13.81898 -0.003099 0.010490 0.015714
14.81033 1.73901 13.00323 -0.012590 0.002328 0.010142
11.11655 6.77033 7.02814 -0.002391 0.048510 0.069852
14.85974 4.02850 8.70154 -0.012539 0.014033 0.002623
0.19113 16.56489 14.79108 0.006060 0.007668 0.003649
16.14166 2.14663 11.98544 0.006337 0.009839 -0.011570
0.16383 5.32557 15.56427 0.020388 0.004576 0.004982
0.92177 9.47908 2.07218 0.001908 -0.004550 0.007858
16.08280 13.05732 10.14194 0.002262 -0.007085 0.000053
4.27498 11.77922 11.81434 -0.001841 0.007388 -0.005223
2.56639 14.41625 5.17187 -0.000185 0.001662 0.005585
1.51937 0.56905 4.22612 -0.005923 -0.009398 -0.007146
1.43561 14.83728 10.78397 -0.000229 0.012456 -0.003723
9.15155 2.19840 0.51692 -0.002862 -0.002733 0.007893
9.26747 1.91781 7.67180 -0.005147 0.013334 -0.002298
7.03836 6.94722 0.81247 -0.002631 -0.006673 -0.003770
8.15620 8.91364 1.76116 -0.009454 -0.018884 -0.005616
7.75894 6.52986 11.94086 0.002531 -0.007469 -0.006081
8.49519 9.52748 13.73929 -0.005107 -0.004296 -0.007551
11.42150 15.47572 16.60138 -0.012128 0.001001 0.003193
8.25733 15.30109 0.27287 0.011829 -0.001612 -0.009473
7.03245 15.89208 4.34732 -0.005625 0.013436 0.007720
10.35667 1.18382 9.78895 0.008049 -0.001047 -0.002777
15.20571 12.10148 16.25400 0.017833 0.000636 0.001873
12.69302 14.42338 14.12103 0.021024 -0.003509 0.023481
3.51584 4.51886 1.68358 0.004931 0.006498 -0.009810
5.40976 4.74110 2.92941 0.003429 0.000733 0.001596
5.33399 3.55649 12.35071 -0.000726 0.002404 -0.004247
0.05399 8.15940 0.86842 0.003132 0.005443 -0.013282
6.58925 10.65566 1.70894 -0.013030 0.007291 -0.001488
0.57005 4.36163 7.64794 -0.012175 -0.001132 0.000506
5.20227 6.42153 13.20608 0.008557 0.002970 -0.005326
0.68589 8.16388 9.58137 0.000099 0.004727 0.002346
0.48365 7.72711 12.21807 0.004184 -0.002643 0.001003
2.39681 11.71698 5.81358 0.010055 0.003498 0.006783
4.03386 14.29075 8.43494 0.003721 -0.005100 0.010542
9.34897 2.02041 5.29494 -0.001115 -0.006756 -0.002849
8.49396 5.47560 3.59086 -0.003878 -0.002291 -0.002388
6.22608 0.72254 13.70889 -0.001310 -0.003672 0.004288
10.72003 10.86199 6.60061 -0.008488 0.007402 -0.008965
11.09204 9.96774 10.64960 -0.003883 0.012349 0.006727
7.61374 0.81536 1.35583 -0.003072 -0.006432 0.003180
6.93116 10.00060 16.37996 0.003448 -0.004280 0.003519
12.23421 14.88494 6.35160 0.002433 -0.000435 -0.000354
6.35477 12.78590 16.45189 0.005303 0.005159 0.002797
15.36736 15.78327 7.93180 -0.000648 -0.000289 0.006512
11.22044 7.38649 0.16137 -0.016362 -0.015531 0.028423
11.40752 4.79443 15.49176 -0.030425 -0.028088 0.003683
15.05177 0.05424 11.34745 -0.001612 -0.010971 0.001068
14.21107 9.09096 0.98082 0.002978 -0.002576 0.005316
3.14593 2.85303 1.17080 -0.006893 0.001993 -0.005897
6.12179 6.25050 3.53978 0.003439 0.000504 0.000051
4.44926 4.44132 11.07572 0.000174 -0.002987 -0.000845
16.12631 8.10983 15.97014 0.001684 -0.002003 -0.003412
5.22683 11.30739 0.77403 0.011240 0.000513 0.025782
2.13106 4.42064 6.81220 -0.000994 0.004243 -0.001406
4.80292 7.64266 14.44211 0.006673 0.001395 0.001419
16.24926 6.78758 9.33670 -0.005940 0.004082 0.003395
0.42700 6.45339 13.45557 0.001225 -0.011841 0.000884
3.23739 10.69223 6.98217 -0.001995 0.005771 -0.004410
4.27740 12.88508 9.50408 -0.001873 0.005915 0.001289
10.96260 1.99530 4.56595 -0.011773 -0.006686 0.007523
8.99040 6.32081 2.10203 0.005240 -0.008277 0.004433
5.52834 15.94704 14.44235 0.003320 -0.005423 -0.000824
11.02338 12.42373 5.78527 -0.008583 -0.010486 0.007122
12.62769 10.48301 9.94822 0.010845 0.008441 -0.005213
6.38733 0.51386 2.63837 -0.009706 0.008446 0.008219
6.54204 9.29186 14.80905 -0.001238 -0.003278 0.012360
11.38501 14.98504 4.80181 -0.002237 -0.007429 -0.007472
5.62623 14.40508 16.50572 0.003882 -0.007280 0.000652
13.75731 15.98500 7.21584 0.002580 0.006439 0.000523
11.26200 8.05902 15.28042 -0.009353 -0.001370 -0.025802
12.93067 4.13025 14.89374 0.004443 -0.024657 -0.004823
15.16718 14.98751 11.07155 -0.001414 0.006901 0.007886
14.34737 10.06614 16.26446 -0.001693 -0.002012 0.011466
3.24284 3.24643 2.90481 0.018179 0.005024 -0.013661
6.52376 4.69061 4.31768 0.004833 -0.002175 0.003511
4.51393 2.65887 11.04487 0.001824 0.007158 0.000738
1.10319 8.67993 16.29832 0.002984 0.008947 -0.002679
5.65404 12.03241 2.33380 0.004118 -0.013839 -0.005184
2.07937 4.11332 8.56569 0.000013 -0.012649 0.006225
3.64479 7.29846 13.11214 0.001010 0.002694 -0.003069
1.00954 6.58799 10.34267 -0.007322 0.003837 0.005343
0.54711 8.16829 13.93312 0.010105 -0.000847 0.007805
3.98571 12.20113 6.45637 0.001161 -0.005276 -0.007332
3.11251 14.16767 9.94007 0.002747 -0.012357 -0.009968
9.76835 0.75841 4.10992 0.005511 0.015268 0.001683
9.62258 6.84907 3.68318 0.001903 -0.003795 -0.000589
7.22853 16.33515 14.72902 0.000044 -0.002672 0.002580
9.37943 12.00169 6.32384 0.013211 -0.004452 -0.002633
12.61572 9.45568 11.38989 0.007682 -0.010964 0.002693
5.46324 9.02547 16.19898 0.001237 0.005530 0.001973
12.76906 16.03707 5.11108 0.003046 -0.005993 -0.002830
6.49319 13.85184 15.04271 0.005059 -0.002543 0.008182
14.43379 0.54923 8.27921 -0.002287 -0.000175 0.008771
12.33643 8.70532 16.51878 0.006079 0.019228 0.007663
11.97110 5.23125 13.87516 -0.012720 -0.016533 -0.013074
15.67690 15.65695 12.63491 -0.008994 -0.000820 -0.009199
15.38576 10.42344 0.89983 -0.003603 -0.002354 0.000697
7.52910 3.69183 1.59782 -0.000770 -0.003745 0.014696
8.13726 2.02979 13.59138 0.004547 -0.008651 -0.001824
12.84943 8.10083 2.28079 0.002662 -0.004958 0.006491
13.96713 9.75821 7.00547 0.007196 -0.010601 -0.003079
1.15340 0.76346 6.44810 -0.001143 -0.003940 -0.010172
15.67246 2.85907 15.26896 -0.000573 0.007811 -0.000282
3.31832 7.73772 2.26649 0.001572 0.000459 -0.009944
5.69649 8.81925 4.40130 -0.016161 0.013489 0.001980
2.29848 9.42643 12.08805 -0.000880 -0.001102 0.002197
0.52223 14.38566 8.46659 0.006510 -0.005613 0.003562
0.74553 10.72426 8.61553 0.003630 -0.000139 0.000886
10.31060 2.83886 11.74292 0.002503 -0.001848 0.002334
8.14112 1.56070 10.35471 -0.007110 0.004636 -0.003451
8.03959 9.07367 4.68835 -0.006478 -0.009678 0.015552
7.28109 6.91368 5.63901 0.003695 0.007323 0.011973
10.21128 8.25316 11.85017 0.013541 -0.005468 0.001888
9.15030 13.10274 3.19813 0.000259 -0.010903 -0.013146
12.49259 15.60222 1.74851 0.000461 -0.005673 -0.006544
14.14067 2.91979 6.40051 0.003815 -0.007619 -0.004869
15.57276 7.69574 3.68986 -0.009425 -0.002915 -0.011451
1.23682 4.35240 4.37135 0.004531 -0.006726 0.000239
15.03456 5.36735 16.69672 0.013457 -0.010977 0.000837
11.77938 7.80895 5.18895 -0.003413 0.013435 -0.000536
0.66656 2.44917 6.40999 0.003259 -0.001740 -0.004980
15.07801 2.32753 0.07101 0.017399 -0.006096 -0.017612
4.92800 7.79372 1.53139 -0.007326 0.001042 -0.001763
4.01233 9.10860 4.88922 0.024719 0.000664 -0.006299
2.55556 9.23482 13.84103 -0.002411 0.000743 0.002351
1.51751 14.69032 7.05673 0.000191 0.003906 -0.002205
2.16885 10.68534 9.67889 -0.006254 -0.003559 -0.002705
10.97078 3.17521 13.34201 0.004529 -0.002066 0.000416
6.63627 2.47947 10.14765 0.004052 -0.001961 0.000868
9.17301 10.41801 4.93426 -0.003125 0.006829 0.008088
7.97164 5.90459 6.92457 -0.000763 0.004095 -0.000639
10.04522 7.91594 13.57880 0.013684 -0.004365 -0.016740
9.83727 14.72283 3.48163 0.002487 -0.001452 -0.006451
12.11926 1.98572 1.49525 -0.013722 -0.009451 -0.041037
14.64683 2.70152 4.70381 -0.000663 -0.011809 0.009259
0.54980 7.14142 3.42719 0.007856 -0.017810 -0.017145
0.09392 3.08369 3.89619 0.021601 -0.011788 -0.004064
14.68232 6.86127 0.79953 0.004137 -0.000514 0.020926
13.37938 8.57058 5.09853 -0.008157 -0.003372 0.005491
10.09505 13.91875 1.29653 -0.007503 0.006681 -0.002802
13.76081 1.41318 1.92603 -0.006116 -0.008817 -0.017369
11.64304 1.23481 15.35502 0.007770 -0.005191 -0.002414
15.27636 4.96922 5.49495 -0.041883 -0.018176 0.057476
13.30779 1.74471 5.36882 0.009376 0.007701 -0.000346
15.04202 10.36726 4.45742 0.000723 -0.005451 0.009171
11.95759 9.54357 5.53609 -0.007214 -0.011630 -0.002621
1.17049 12.59160 11.73304 -0.008376 -0.008183 0.001313
1.80473 10.71470 13.21804 -0.006917 -0.001743 0.004026
9.78640 6.37702 8.90411 0.001759 0.022958 -0.013225
11.61757 1.81161 12.40287 0.001705 0.002403 0.004563
12.87277 2.47272 3.05392 -0.005752 0.020020 -0.003628
9.51374 0.13530 15.42532 0.007523 0.002164 -0.007928
5.35208 8.77981 12.72302 0.005413 0.005052 0.003141
7.00485 9.68119 10.00446 -0.002571 0.004746 0.007987
8.95569 12.38319 12.18756 0.005257 -0.004222 0.001695
5.65221 10.52957 7.83805 0.002208 0.007753 0.006691
8.74273 9.97127 10.32022 -0.005307 -0.004369 -0.004466
7.93572 8.49906 10.95238 -0.002889 -0.007841 -0.009663
7.93121 11.77788 14.58301 -0.009646 0.001986 0.000262
11.33762 7.12325 12.63678 0.003779 0.010038 0.002085
4.19337 8.57367 6.82722 0.001303 -0.002391 0.008850
3.55725 8.55983 0.70405 0.007843 -0.001855 0.013519
11.70237 3.61835 6.73691 0.012507 -0.039905 0.038049
8.95800 7.16863 6.17398 -0.015671 0.010184 -0.004939
10.44860 11.79240 9.37799 0.000383 -0.001509 0.000999
9.03978 13.85324 4.81894 -0.005261 -0.004847 -0.004763
13.23064 5.32174 5.81876 0.125673 0.015967 -0.002477
7.55787 10.73475 4.26952 -0.010257 0.012089 0.002724
5.18707 10.44097 4.92850 -0.011120 -0.028941 -0.011287
4.06756 13.01072 3.87271 0.000624 0.008544 -0.001463
4.43709 1.25575 2.78477 0.015060 0.015450 0.001628
3.17161 0.56031 5.86433 -0.002718 0.004167 -0.003520
14.34108 11.49482 8.66459 0.006321 0.006980 -0.016075
10.13732 8.39948 8.37478 0.003604 0.002192 -0.003990
4.92541 14.35719 5.71972 -0.003995 0.001024 -0.007061
6.16055 13.57968 6.68414 0.004366 0.002133 -0.002313
11.87770 6.89832 10.16481 0.002549 0.001199 -0.001064
13.62472 12.46219 11.83617 0.000728 -0.007007 0.017297
13.25198 11.60910 6.44315 0.002585 0.003206 0.002266
12.89576 13.56078 9.95508 0.003537 -0.003372 0.000781
0.29727 3.09106 1.16753 0.007798 0.008978 0.015049
2.42827 6.60199 5.05893 0.003247 0.007762 0.006203
1.42880 15.02848 13.28670 0.004676 0.000499 -0.001345
5.14348 13.11205 11.79278 -0.003473 0.002765 0.005948
13.57680 14.08317 16.39763 0.016099 0.008560 -0.010115
13.20818 0.18009 12.53658 0.009391 0.005236 0.005050
-----------------------------------------------------------------------------------
total drift: 0.060191 0.000752 -0.052889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1183659868 eV
energy without entropy= -2429.2233414804 energy(sigma->0) = -2429.15335782
d Force = 0.4649716E-04[ 0.465E-04, 0.465E-04] d Energy =-0.3042472E-02 0.309E-02
d Force =-0.2878409E-01[-0.288E-01,-0.288E-01] d Ewald =-0.2878432E-01 0.233E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.1759720E-03 (-0.4031125E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236291 magnetization
free energy = -0.242911819041E+04 energy without entropy= -0.242922374346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.6602021E-02 (-0.7675144E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0255964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
0.6269
free energy = -0.242911158838E+04 energy without entropy= -0.242924166716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2212243E-02 (-0.6393597E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
0.5665 0.4860
free energy = -0.242910937614E+04 energy without entropy= -0.242924925223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.7722366E-03 (-0.6295457E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4503
0.7406 0.4218 0.1885
free energy = -0.242910860390E+04 energy without entropy= -0.242925175013E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.3112588E-02 (-0.5831476E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.7297 0.8064 0.8064 0.3774
free energy = -0.242911171649E+04 energy without entropy= -0.242924286222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1525970E-01 (-0.5785407E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0230840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
3.2832 0.7632 0.7632 0.3910 0.2537
free energy = -0.242912697619E+04 energy without entropy= -0.242921448783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3967583E-02 (-0.1856440E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0228994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
3.2202 0.7405 0.7405 0.4075 0.3473 0.0904
free energy = -0.242913094377E+04 energy without entropy= -0.242921676439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7945001E-03 (-0.1167822E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0229470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
2.8725 0.5758 0.7205 0.7205 0.4031 0.4159 0.4159
free energy = -0.242913014927E+04 energy without entropy= -0.242921643681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2930095E-03 (-0.1968906E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
1.8056 1.8056 0.8547 0.8547 0.5349 0.5349 0.3841 0.3841
free energy = -0.242912985626E+04 energy without entropy= -0.242921642676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.7493230E-02 (-0.1157257E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
2.0592 2.0592 0.9501 0.9501 0.6234 0.6234 0.8283 0.3881 0.3881
free energy = -0.242912236303E+04 energy without entropy= -0.242921803010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6935767E-02 (-0.4615119E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.0923 2.0923 0.9295 0.9295 0.6293 0.6293 0.8380 0.3871 0.3871 0.1743
free energy = -0.242911542726E+04 energy without entropy= -0.242923180470E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1747476E-03 (-0.4980927E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
2.0449 2.0449 0.9676 0.9676 0.6336 0.6336 0.6019 0.3900 0.3900 0.3640
0.3000
free energy = -0.242911525252E+04 energy without entropy= -0.242923405150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3567294E-03 (-0.2026529E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
2.1857 2.1857 1.0306 1.0306 0.7622 0.7622 0.5898 0.5898 0.3891 0.3891
0.4999 0.4999
free energy = -0.242911560925E+04 energy without entropy= -0.242923249863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.3341032E-02 (-0.2197790E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.0438 2.0438 1.1532 1.1532 1.2509 1.2509 0.6334 0.6334 0.6161 0.3839
0.3839 0.3885 0.3885
free energy = -0.242911226821E+04 energy without entropy= -0.242924308807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.4675271E-03 (-0.4165106E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.0466 2.0466 1.1445 1.1445 1.2436 1.2436 0.6332 0.6332 0.6098 0.3839
0.3839 0.3932 0.3932 0.0257
free energy = -0.242911180069E+04 energy without entropy= -0.242924466266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.2746127E-04 (-0.3868809E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.0357 2.0357 1.1437 1.1437 1.2355 1.2355 0.6350 0.6350 0.5832 0.3833
0.3833 0.4034 0.4034 0.1112 0.0634
free energy = -0.242911182815E+04 energy without entropy= -0.242924451592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.8391243E-04 (-0.1546872E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
2.0474 2.0474 1.1617 1.1617 1.3353 1.0761 0.6384 0.6384 0.4716 0.6185
0.3850 0.3850 0.3920 0.3920 0.1964 0.1964
free energy = -0.242911191206E+04 energy without entropy= -0.242924435174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.1498152E-02 (-0.7426697E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
3.2056 1.9364 1.9364 1.3642 1.2202 1.2202 0.8875 0.6354 0.6354 0.6527
0.6527 0.3882 0.3882 0.3714 0.3714 0.2929 0.2929
free energy = -0.242911341021E+04 energy without entropy= -0.242924015496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8525175E-02 (-0.1740029E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
3.0813 1.9429 1.9429 1.3527 1.2229 1.2229 0.8894 0.6356 0.6356 0.6573
0.6573 0.3881 0.3881 0.3720 0.3720 0.2924 0.2924 0.0494
free energy = -0.242912193539E+04 energy without entropy= -0.242922019086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 20) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1190416E-02 (-0.6854610E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
3.6298 1.9170 1.9170 1.6171 1.1822 1.1822 0.6337 0.6337 0.7339 0.7339
0.6447 0.3883 0.3883 0.3737 0.3737 0.2923 0.2923 0.0982 0.0982
free energy = -0.242912312580E+04 energy without entropy= -0.242922052580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 21) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1641884E-02 (-0.9994998E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0240035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
2.0595 2.0595 1.4623 1.4623 1.2645 1.2645 1.3359 0.6352 0.6352 0.7728
0.7728 0.6563 0.3817 0.3817 0.3886 0.3886 0.2860 0.2860 0.2280 0.1243
free energy = -0.242912476769E+04 energy without entropy= -0.242921891749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 22) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.3233226E-02 (-0.1638619E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.4090 2.4090 1.7471 1.7471 1.2297 1.2297 1.3651 0.6317 0.6317 0.7235
0.7235 0.6673 0.3914 0.3914 0.3882 0.3882 0.3647 0.3647 0.2890 0.2890
0.1066
free energy = -0.242912153446E+04 energy without entropy= -0.242922206620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 23) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.2407898E-02 (-0.7923821E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
3.4011 3.4011 1.7872 1.7872 1.5463 1.1627 1.1627 0.6318 0.6318 0.7525
0.7525 0.6396 0.6396 0.5787 0.3812 0.3812 0.3892 0.3892 0.3486 0.2885
0.2885 0.1083
free energy = -0.242911912656E+04 energy without entropy= -0.242922530541E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 24) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1843054E-02 (-0.6779999E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
4.5536 4.5536 1.7562 1.7562 1.5397 1.1216 1.1216 0.7419 0.7419 0.6434
0.6434 0.7617 0.7617 0.5920 0.3820 0.3820 0.4119 0.4119 0.3855 0.3855
0.2881 0.2881 0.1082
free energy = -0.242911728351E+04 energy without entropy= -0.242922961873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 25) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.7613996E-02 (-0.9163426E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
4.1942 4.1942 1.7600 1.7600 1.5265 1.1274 1.1274 0.7398 0.7398 0.6419
0.6419 0.7647 0.7647 0.5967 0.3819 0.3819 0.3867 0.3867 0.4223 0.4223
0.2881 0.2881 0.2070 0.1082
free energy = -0.242910966951E+04 energy without entropy= -0.242925017568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 26) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7360489E-02 (-0.1079707E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
7.6643 2.0003 2.0003 1.5022 1.5022 1.1209 1.1209 1.1901 0.8458 0.8458
0.6397 0.6397 0.7908 0.7908 0.6093 0.6093 0.3822 0.3822 0.4576 0.3888
0.3888 0.3719 0.2882 0.2882 0.1082
free energy = -0.242911703000E+04 energy without entropy= -0.242922902299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 27) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7135142E-02 (-0.2386107E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
8.2843 2.0305 2.0305 1.5556 1.5556 1.1114 1.1114 1.2971 0.8721 0.8721
0.6398 0.6398 0.7638 0.7638 0.5649 0.5649 0.3822 0.3822 0.4937 0.2882
0.2882 0.3888 0.3888 0.3604 0.2190 0.1082
free energy = -0.242912416514E+04 energy without entropy= -0.242921700723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2050599E-02 (-0.3380360E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
8.4426 2.2989 2.2989 1.6658 1.6658 1.4161 1.1016 1.1016 0.8885 0.8885
0.6398 0.6398 0.7611 0.7611 0.4382 0.4382 0.3821 0.3821 0.5222 0.5222
0.5158 0.3885 0.3885 0.3694 0.2882 0.2882 0.1082
free energy = -0.242912621574E+04 energy without entropy= -0.242921643244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 29) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1314579E-02 (-0.2384762E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
9.1217 2.4506 2.4506 1.7083 1.7083 1.4571 1.0862 1.0862 0.8639 0.8639
0.6429 0.6429 0.7181 0.7181 0.5677 0.5677 0.6133 0.6133 0.3822 0.3822
0.2882 0.2882 0.4813 0.3887 0.3887 0.3545 0.3545 0.1082
free energy = -0.242912753032E+04 energy without entropy= -0.242921602106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 30) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1487936E-02 (-0.3240946E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
11.3017 2.4153 2.4153 1.7412 1.7412 1.4571 1.0485 1.0485 0.8332 0.8332
0.6380 0.6380 0.7855 0.7855 0.7890 0.7890 0.3822 0.3822 0.5495 0.5495
0.4769 0.4769 0.4670 0.3885 0.3885 0.3765 0.2882 0.2882 0.1082
free energy = -0.242912901826E+04 energy without entropy= -0.242921602905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 31) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.6886710E-02 (-0.1035303E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0224080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
9.4175 2.3742 2.3742 1.7196 1.7196 1.4182 1.0548 1.0548 0.6281 0.7770
0.7770 0.8299 0.8299 0.6370 0.6370 0.7857 0.7857 0.5538 0.5538 0.3822
0.3822 0.5103 0.5103 0.4763 0.3885 0.3885 0.3784 0.2882 0.2882 0.1082
free energy = -0.242913590497E+04 energy without entropy= -0.242921920720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 32) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.5719277E-02 (-0.7793511E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
8.1587 2.3404 2.3404 1.7005 1.7005 1.3078 1.4733 1.0546 1.0546 0.8258
0.8258 0.6372 0.6372 0.7889 0.7889 0.8123 0.8123 0.3822 0.3822 0.5007
0.5007 0.5553 0.5553 0.2882 0.2882 0.4806 0.3887 0.3887 0.3782 0.3229
0.1082
free energy = -0.242913018569E+04 energy without entropy= -0.242921632872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 33) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.3333856E-02 (-0.7088610E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
8.4226 2.2191 2.2191 1.9223 1.7118 1.7118 1.5795 1.0403 1.0403 0.9009
0.9009 0.8436 0.8436 0.6378 0.6378 0.7644 0.7644 0.6365 0.6365 0.3822
0.3822 0.4707 0.4707 0.5653 0.2882 0.2882 0.4467 0.4467 0.3884 0.3884
0.3767 0.1082
free energy = -0.242912685184E+04 energy without entropy= -0.242921577471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 34) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3885868E-03 (-0.4364146E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
8.1850 3.0392 2.0524 2.0524 1.7294 1.7294 1.6151 1.0768 1.0768 1.1035
1.1035 0.8084 0.8084 0.6373 0.6373 0.6741 0.6741 0.7350 0.7350 0.3822
0.3822 0.5786 0.5786 0.4790 0.4790 0.2882 0.2882 0.3885 0.3885 0.4429
0.4219 0.3768 0.1082
free energy = -0.242912724042E+04 energy without entropy= -0.242921578862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 35) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1031486E-03 (-0.1103777E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
5.8594 5.8594 1.9702 1.9702 1.6649 1.6649 1.6236 1.2732 1.2732 1.1060
1.1060 0.7588 0.7588 0.6370 0.6370 0.6915 0.6915 0.7668 0.7668 0.6050
0.6050 0.3822 0.3822 0.4706 0.4706 0.5548 0.2882 0.2882 0.3884 0.3884
0.4422 0.4422 0.3769 0.1082
free energy = -0.242912734357E+04 energy without entropy= -0.242921579404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 36) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) : 0.2394964E-02 (-0.2504284E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
6.4291 6.4291 1.9271 1.9271 1.5856 1.5856 1.7230 1.3281 1.3281 1.1318
1.1318 0.7387 0.7387 0.6372 0.6372 0.7384 0.7384 0.7986 0.7986 0.3822
0.3822 0.5789 0.5789 0.5854 0.5854 0.4734 0.4734 0.2882 0.2882 0.3884
0.3884 0.4339 0.4339 0.3770 0.1082
free energy = -0.242912494861E+04 energy without entropy= -0.242921610706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 37) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.1691289E-02 (-0.5749116E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
6.4287 6.4287 1.9273 1.9273 1.5858 1.5858 1.7223 1.3291 1.3291 1.1315
1.1315 0.7389 0.7389 0.6372 0.6372 0.7388 0.7388 0.7995 0.7995 0.5798
0.5798 0.5855 0.5855 0.3822 0.3822 0.4734 0.4734 0.2882 0.2882 0.3884
0.3884 0.4340 0.4340 0.3769 0.0092 0.1082
free energy = -0.242912325732E+04 energy without entropy= -0.242921693518E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 38) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.2228325E-03 (-0.4065978E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
6.3986 6.3986 1.9305 1.9305 1.5941 1.5941 1.6696 1.3338 1.3338 1.1293
1.1293 0.7188 0.7188 0.6373 0.6373 0.7427 0.7427 0.8140 0.8140 0.3822
0.3822 0.5841 0.5841 0.4747 0.4747 0.5688 0.5688 0.2882 0.2882 0.3884
0.3884 0.4335 0.4335 0.3770 0.2216 0.2216 0.1082
free energy = -0.242912303449E+04 energy without entropy= -0.242921713088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 39) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.9679761E-03 (-0.1749944E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
6.4517 6.4517 1.9317 1.9317 1.5977 1.5977 1.6572 1.3233 1.3233 1.1262
1.1262 0.7074 0.7074 0.6372 0.6372 0.7540 0.7540 0.8083 0.8083 0.4173
0.4173 0.3822 0.3822 0.5864 0.5864 0.4746 0.4746 0.5812 0.5812 0.2882
0.2882 0.3884 0.3884 0.4334 0.4334 0.3768 0.1082 0.2569
free energy = -0.242912206651E+04 energy without entropy= -0.242921790753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 40) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.1088192E-02 (-0.1291681E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
6.5370 6.5370 1.9298 1.9298 1.6143 1.6143 1.6965 1.2890 1.2890 1.1149
1.1149 0.7777 0.7777 0.8016 0.8016 0.7010 0.7010 0.6367 0.6367 0.8014
0.8014 0.5921 0.5921 0.3822 0.3822 0.4680 0.4680 0.5780 0.5780 0.2882
0.2882 0.3884 0.3884 0.4353 0.4353 0.3770 0.3834 0.3834 0.1082
free energy = -0.242912097832E+04 energy without entropy= -0.242921906229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 41) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.2258588E-02 (-0.1924203E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
7.3585 7.3585 1.8452 1.8452 1.6980 1.6980 1.7861 1.4151 1.4151 1.0830
1.0830 1.0765 1.0765 1.0229 1.0229 0.8325 0.8325 0.6366 0.6366 0.6506
0.6506 0.6289 0.6289 0.3822 0.3822 0.4721 0.4721 0.5568 0.5568 0.5860
0.5860 0.2882 0.2882 0.4802 0.3884 0.3884 0.4359 0.4359 0.3773 0.1082
free energy = -0.242911871973E+04 energy without entropy= -0.242922236081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 42) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.9512351E-02 (-0.1965746E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
7.4788 7.4788 1.8327 1.8327 1.6681 1.6681 1.4374 1.4374 1.7853 1.0853
1.0853 1.0887 1.0887 1.0088 1.0088 0.6367 0.6367 0.8339 0.8339 0.6481
0.6481 0.6280 0.6280 0.3822 0.3822 0.4733 0.4733 0.5649 0.5649 0.5861
0.5861 0.2882 0.2882 0.3884 0.3884 0.4638 0.4319 0.4319 0.3773 0.1082
0.1141
free energy = -0.242910920738E+04 energy without entropy= -0.242924647438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 43) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.3890473E-02 (-0.6251584E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
7.4941 7.4941 1.8285 1.8285 1.6697 1.6697 1.7862 1.4429 1.4429 1.0858
1.0858 1.0972 1.0972 1.0026 1.0026 0.6367 0.6367 0.8319 0.8319 0.6487
0.6487 0.6278 0.6278 0.3822 0.3822 0.4732 0.4732 0.5620 0.5620 0.5890
0.5890 0.2882 0.2882 0.4662 0.3884 0.3884 0.4315 0.4315 0.3773 0.1014
0.1014 0.1082
free energy = -0.242910531691E+04 energy without entropy= -0.242925891512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 44) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1400765E-03 (-0.1421672E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
7.3711 7.3711 1.8428 1.8428 1.6838 1.6838 1.4183 1.4183 1.7267 1.0867
1.0867 1.1206 1.1206 0.9837 0.9837 0.8463 0.8463 0.6367 0.6367 0.6480
0.6480 0.6279 0.6279 0.3822 0.3822 0.4728 0.4728 0.5580 0.5580 0.5831
0.5831 0.2882 0.2882 0.4750 0.4338 0.4338 0.3884 0.3884 0.3773 0.0341
0.1203 0.1203 0.1082
free energy = -0.242910545698E+04 energy without entropy= -0.242925863719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 45) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.5956005E-03 (-0.1471528E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
7.0288 7.0288 1.8889 1.8889 1.6927 1.6927 1.3683 1.3683 1.6504 1.0888
1.0888 1.1133 1.1133 0.9662 0.9662 0.8531 0.8531 0.6367 0.6367 0.6571
0.6571 0.1936 0.6155 0.6155 0.3822 0.3822 0.4736 0.4736 0.5613 0.5613
0.5969 0.5969 0.2882 0.2882 0.4609 0.3884 0.3884 0.4298 0.4298 0.3773
0.1916 0.1916 0.1082 0.1359
free energy = -0.242910605258E+04 energy without entropy= -0.242925682027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 46) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.3975176E-02 (-0.2995988E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
17.6274 3.5312 3.5312 2.3409 1.9380 1.9380 1.3283 1.3283 0.4513 1.1522
1.1522 1.0713 1.0713 0.6339 0.6339 0.2623 0.2623 0.8051 0.8051 0.4178
0.4178 0.7031 0.7031 0.0722 0.0722 0.0113 0.4490 0.4490 0.6754 0.6754
0.5224 0.5224 0.3533 0.3533 0.5011 0.5011 0.3763 0.3763 0.1718 0.2080
free energy = -0.242911002776E+04 energy without entropy= -0.242924449806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 47) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.2967868E-02 (-0.8168573E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
18.0743 3.3917 3.3917 2.3405 1.8971 1.8971 1.3103 1.3103 0.5713 1.1446
1.1446 1.0697 1.0697 0.6342 0.6342 0.3438 0.3438 0.8000 0.8000 0.4262
0.4262 0.0503 0.1690 0.1690 0.7023 0.7023 0.4528 0.4528 0.6631 0.6631
0.5218 0.5218 0.1084 0.3330 0.3330 0.1806 0.2367 0.3894 0.3894 0.4658
0.5201
free energy = -0.242911299563E+04 energy without entropy= -0.242923575059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 48) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1465185E-02 (-0.1092269E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
14.4746 6.0339 2.2703 1.5649 1.5649 1.9309 1.9309 1.4171 1.4171 1.2585
1.2585 0.6498 0.6498 0.8726 0.8726 0.9174 0.9174 0.2519 0.7075 0.7075
0.0976 0.0976 0.2965 0.2965 0.4647 0.4647 0.6601 0.6601 0.4499 0.4499
0.5269 0.5269 0.5477 0.1138 0.4225 0.4225 0.4161 0.3125 0.3125 0.1739
0.2449 0.2449
free energy = -0.242911446081E+04 energy without entropy= -0.242923216173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 49) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1120917E-02 (-0.1315570E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
13.4345 7.0029 2.2703 1.9072 1.9072 1.3565 1.3565 1.4709 1.4709 1.2635
1.2635 0.3277 0.3277 0.6406 0.6406 0.8635 0.8635 0.9188 0.9188 0.6966
0.6966 0.3384 0.3384 0.4605 0.4605 0.0473 0.0473 0.6650 0.6650 0.4575
0.4575 0.5258 0.5258 0.1366 0.1366 0.5508 0.3121 0.3121 0.2251 0.4381
0.4381 0.3610 0.3610
free energy = -0.242911558173E+04 energy without entropy= -0.242922931669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 50) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2866666E-03 (-0.1881666E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
11.3615 11.3615 2.2947 1.8953 1.8953 1.6455 1.6455 1.2610 1.2610 1.3512
1.3512 0.9325 0.9325 0.8192 0.8192 0.6402 0.6402 0.2908 0.2908 0.6977
0.6977 0.3724 0.3724 0.0504 0.4515 0.4515 0.6314 0.6314 0.4746 0.4746
0.5281 0.5281 0.1059 0.1059 0.1473 0.1473 0.3188 0.3188 0.5414 0.4294
0.4294 0.3821 0.3821 0.2572
free energy = -0.242911586840E+04 energy without entropy= -0.242922872167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 51) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) :-0.8284616E-03 (-0.6959397E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0236731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
4.9329 4.9329 3.6822 2.3174 1.8105 1.8105 1.5914 0.8843 0.8843 1.1379
1.1379 1.2192 1.2192 0.4791 0.3682 0.3682 0.8217 0.8217 0.8045 0.5075
0.5075 0.3931 0.3931 0.4577 0.4577 0.5771 0.5771 0.5968 0.5461 0.5461
0.0738 0.0738 0.0595 0.1243 0.1243 0.1181 0.3938 0.3938 0.3277 0.3277
free energy = -0.242911669686E+04 energy without entropy= -0.242922668968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 52) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.4475824E-03 (-0.7893899E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
6.1754 6.1754 2.2870 2.3121 1.7721 1.7721 1.5134 1.3210 1.3210 1.1946
1.1946 0.7113 0.9032 0.9032 0.3353 0.3353 0.8350 0.7611 0.7611 0.5126
0.5126 0.4679 0.4679 0.6201 0.5699 0.5699 0.5557 0.5557 0.3516 0.3516
0.0626 0.0227 0.2086 0.2086 0.0605 0.1105 0.1105 0.4403 0.4403 0.3268
0.3268
free energy = -0.242911624928E+04 energy without entropy= -0.242922807552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 53) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.7473105E-03 (-0.6847073E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0237572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
6.2094 6.2094 2.3250 1.4768 1.4768 1.9422 1.9422 1.5341 0.8926 0.8926
1.2931 1.2931 1.1851 1.1851 0.2929 0.8307 0.7524 0.7524 0.5242 0.5242
0.4581 0.4581 0.2409 0.2409 0.1552 0.1552 0.0125 0.0632 0.1128 0.1128
0.4342 0.4342 0.6205 0.5720 0.5720 0.5220 0.5220 0.4485 0.4485 0.4490
0.3275 0.3275
free energy = -0.242911699659E+04 energy without entropy= -0.242922631465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 54) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.6862349E-05 (-0.4104634E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237572 magnetization
free energy = -0.242911698972E+04 energy without entropy= -0.242922636366E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4165 2 -89.2199 3 -87.7935 4 -88.6706 5 -88.9875
6 -89.3050 7 -89.3046 8 -88.9101 9 -88.1822 10 -88.9438
11 -88.7835 12 -87.5548 13 -88.5949 14 -88.5595 15 -87.9680
16 -88.4391 17 -89.3212 18 -88.3444 19 -89.4678 20 -89.0950
21 -87.2791 22 -88.6806 23 -87.7446 24 -88.4959 25 -88.9835
26 -88.1652 27 -88.5814 28 -88.1250 29 -88.7183 30 -88.0706
31 -88.1411 32 -88.6460 33 -88.5587 34 -87.9450 35 -87.7327
36 -87.9825 37 -88.5010 38 -88.2546 39 -88.1967 40 -88.3626
41 -88.0252 42 -88.0755 43 -88.7047 44 -89.0871 45 -89.3341
46 -88.6236 47 -87.9057 48 -88.4765 49 -87.9946 50 -88.7562
51 -88.3925 52 -89.2082 53 -88.9953 54 -87.4400 55 -89.0731
56 -88.3078 57 -88.9655 58 -88.4654 59 -88.7088 60 -88.1736
61 -89.2072 62 -88.9817 63 -88.8528 64 -89.1192 65 -89.4160
66 -88.5259 67 -88.6294 68 -88.7388 69 -87.9199 70 -75.1468
71 -75.5883 72 -75.3195 73 -75.1028 74 -75.1595 75 -74.8600
76 -75.1655 77 -75.4705 78 -74.9823 79 -75.3878 80 -75.0174
81 -74.7128 82 -74.7916 83 -75.2079 84 -75.4772 85 -74.9336
86 -75.0392 87 -74.8290 88 -75.2213 89 -75.3277 90 -75.3224
91 -75.0401 92 -75.7401 93 -75.3149 94 -74.9634 95 -75.0983
96 -75.3676 97 -74.3351 98 -75.0246 99 -75.0469 100 -75.4230
101 -75.2360 102 -74.7297 103 -74.7444 104 -75.2161 105 -75.2502
106 -75.3145 107 -74.9204 108 -75.1644 109 -74.9352 110 -75.4494
111 -75.0827 112 -74.7357 113 -74.7841 114 -74.4397 115 -75.2025
116 -74.5209 117 -75.4194 118 -74.9622 119 -74.7280 120 -74.7896
121 -74.7573 122 -75.1685 123 -74.9139 124 -75.5498 125 -74.2676
126 -75.1131 127 -75.0370 128 -74.7630 129 -75.2844 130 -74.9134
131 -74.7360 132 -75.2713 133 -75.0405 134 -75.1233 135 -74.8580
136 -74.7856 137 -74.8931 138 -74.8963 139 -75.1173 140 -75.0867
141 -75.0462 142 -75.3927 143 -75.1987 144 -74.3201 145 -74.8998
146 -75.2496 147 -75.2209 148 -75.2228 149 -75.2501 150 -74.5303
151 -75.0850 152 -75.0822 153 -75.0133 154 -75.0957 155 -74.9884
156 -75.1374 157 -74.5452 158 -75.1929 159 -75.2118 160 -75.1243
161 -75.1167 162 -75.4296 163 -75.3169 164 -75.0405 165 -75.2156
166 -74.9412 167 -74.7254 168 -74.8988 169 -74.6041 170 -74.4953
171 -75.3417 172 -52.3384 173 -52.8005 174 -52.6828 175 -52.6510
176 -52.3289 177 -52.2243 178 -52.3527 179 -52.3029 180 -52.1464
181 -52.7288 182 -52.6784 183 -52.6514 184 -52.6542 185 -52.4579
186 -52.3289 187 -52.3115 188 -52.4318 189 -52.1022 190 -52.3519
191 -52.2802 192 -51.9746 193 -52.5417 194 -52.5505 195 -52.2872
196 -52.3700 197 -52.4033 198 -54.0185 199 -52.4056 200 -52.2481
201 -55.8301 202 -52.3141 203 -52.2927 204 -52.1986 205 -52.3310
206 -53.9735 207 -52.3283 208 -52.6614 209 -52.5095 210 -52.0328
211 -52.1546 212 -51.8731 213 -52.4339 214 -51.8240 215 -52.1980
216 -52.5688 217 -35.5601 218 -34.8394 219 -34.7939 220 -35.3190
221 -34.9915 222 -34.6763 223 -35.2253 224 -35.1515 225 -35.2305
226 -34.9678 227 -35.2588 228 -35.1202 229 -39.5856 230 -38.0427
231 -39.3117 232 -38.4533 233 -38.2300 234 -38.8400 235 -38.8914
236 -37.8451 237 -38.2651 238 -39.3490 239 -38.3560 240 -39.3548
241 -34.7780 242 -35.8203 243 -34.7933 244 -35.2484 245 -34.9299
246 -35.4188 247 -35.3077 248 -39.7765 249 -34.9076 250 -35.1556
251 -34.9540 252 -34.7582 253 -34.6839 254 -34.8984 255 -34.9232
256 -35.0945 257 -38.8236 258 -35.1086 259 -35.0968 260 -34.9617
261 -34.4011 262 -36.1805 263 -36.5672 264 -36.4361 265 -36.2563
266 -36.0963 267 -36.6938 268 -36.4838 269 -36.4735 270 -36.3326
271 -36.1018 272 -36.0160 273 -36.1100 274 -36.1887 275 -36.3213
276 -36.3116 277 -36.1356 278 -37.0745 279 -36.1545 280 -36.1186
281 -36.1594 282 -35.8955 283 -35.7017 284 -35.6483 285 -36.2301
286 -36.4561 287 -36.1192 288 -36.6138 289 -36.4226 290 -36.1855
291 -36.0448 292 -36.7891 293 -36.5629 294 -36.4139 295 -36.3046
296 -36.1215 297 -35.9509 298 -36.1226 299 -36.0896 300 -36.3791
301 -36.1790 302 -36.1883 303 -36.9412 304 -36.1325 305 -36.0213
306 -36.0854 307 -35.8776 308 -35.7578 309 -35.6346 310 -35.9583
311 -36.2920 312 -36.2736 313 -36.5715 314 -36.4007 315 -36.2605
316 -36.0061 317 -36.5298 318 -36.5815 319 -36.4963 320 -36.3473
321 -36.2563 322 -35.8986 323 -36.2592 324 -36.1158 325 -36.3880
326 -36.2006 327 -35.9934 328 -36.1916 329 -36.2133 330 -36.1372
331 -36.0443 332 -35.8548 333 -35.7947 334 -36.0064 335 -36.3932
336 -35.1628 337 -34.7363 338 -34.9694 339 -35.1802 340 -36.9404
341 -36.5129 342 -35.9406 343 -36.2582 344 -36.5088 345 -36.3887
346 -36.4278 347 -35.9158 348 -36.5936 349 -36.2573 350 -36.4073
351 -36.3095 352 -35.9244 353 -39.4365 354 -36.0748 355 -36.8462
356 -36.6102 357 -36.3233 358 -36.2493 359 -36.7696 360 -36.2553
361 -36.0780 362 -36.1424 363 -36.5450 364 -36.4087 365 -36.4733
366 -35.7792 367 -36.6352 368 -36.1941 369 -36.0853 370 -36.2461
371 -36.1551 372 -36.1520 373 -36.2544 374 -36.6404 375 -36.6298
376 -36.3430 377 -36.3816 378 -34.9924 379 -36.3241 380 -37.9651
381 -34.7931 382 -36.2403 383 -35.3937 384 -36.3407 385 -34.9094
386 -36.3781 387 -35.0677 388 -35.8213 389 -36.3538 390 -38.5808
391 -39.2609 392 -36.3417 393 -38.7225 394 -39.2600 395 -36.3293
396 -36.3325 397 -34.8915 398 -36.2437 399 -35.3262 400 -36.0944
401 -34.6541 402 -36.1512 403 -34.7009 404 -36.1439 405 -34.7256
406 -36.1843 407 -36.1661 408 -35.2620 409 -35.5808 410 -38.8234
411 -35.1762 412 -38.6658 413 -35.5646 414 -39.2757 415 -34.8610
416 -38.6890 417 -35.1697 418 -38.5773 419 -34.6502 420 -39.0914
421 -35.0024 422 -39.3072 423 -34.5258 424 -38.2412
E-fermi : -0.6926 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1122 2.00000
2 -20.6042 2.00000
3 -20.4857 2.00000
4 -20.4211 2.00000
5 -20.3921 2.00000
6 -20.3518 2.00000
7 -20.2983 2.00000
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9 -20.2350 2.00000
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19 -19.8483 2.00000
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24 -19.7335 2.00000
25 -19.7127 2.00000
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27 -19.6886 2.00000
28 -19.6276 2.00000
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35 -19.5164 2.00000
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39 -19.4175 2.00000
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63 -18.9965 2.00000
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70 -18.9042 2.00000
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79 -18.7894 2.00000
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84 -18.7281 2.00000
85 -18.7241 2.00000
86 -18.6994 2.00000
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88 -18.6906 2.00000
89 -18.6800 2.00000
90 -18.6703 2.00000
91 -18.6417 2.00000
92 -18.6351 2.00000
93 -18.5945 2.00000
94 -18.5363 2.00000
95 -18.5305 2.00000
96 -18.5170 2.00000
97 -18.5118 2.00000
98 -18.5089 2.00000
99 -18.4673 2.00000
100 -18.4237 2.00000
101 -18.4077 2.00000
102 -18.3331 2.00000
103 -12.3598 2.00000
104 -12.3251 2.00000
105 -12.2610 2.00000
106 -12.1683 2.00000
107 -12.0322 2.00000
108 -11.9855 2.00000
109 -11.9668 2.00000
110 -11.9579 2.00000
111 -11.9312 2.00000
112 -11.8810 2.00000
113 -11.8770 2.00000
114 -11.8495 2.00000
115 -11.8410 2.00000
116 -11.7912 2.00000
117 -11.7637 2.00000
118 -11.7480 2.00000
119 -11.6942 2.00000
120 -11.6846 2.00000
121 -11.6808 2.00000
122 -11.6556 2.00000
123 -11.6481 2.00000
124 -11.5911 2.00000
125 -11.5853 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.004 26.517 0.002 0.014 0.008 0.003 0.027 0.015
26.517 37.006 0.002 0.020 0.011 0.004 0.037 0.021
0.002 0.002 4.258 -0.002 0.002 7.940 -0.004 0.004
0.014 0.020 -0.002 4.259 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.941
0.003 0.004 7.940 -0.004 0.004 14.814 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.818 -0.001
0.015 0.021 0.004 -0.000 7.941 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
9.688 -4.709 0.074 1.210 1.121 -0.040 -0.510 -0.464
-4.709 2.455 -0.063 -0.949 -0.835 0.033 0.363 0.314
0.074 -0.063 4.497 -0.618 0.282 -1.307 0.325 -0.196
1.210 -0.949 -0.618 4.694 -0.046 0.324 -1.414 0.023
1.121 -0.835 0.282 -0.046 4.869 -0.197 0.021 -1.480
-0.040 0.033 -1.307 0.324 -0.197 0.400 -0.141 0.092
-0.510 0.363 0.325 -1.414 0.021 -0.141 0.443 -0.011
-0.464 0.314 -0.196 0.023 -1.480 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75456 -9192.56065 -8239.63142 -593.25013 -252.44513 -628.33333
Hartree 10534.03629 10752.95741 11576.68865 -381.85304 -142.17990 -554.93024
E(xc) -5347.61451 -5348.32034 -5348.47565 -0.27407 -0.91858 -0.31037
Local -17256.28903-17432.35809-19237.52197 962.62615 336.74235 1185.12041
n-local -909.15656 -910.99519 -914.85767 -4.27946 3.79121 -2.50331
augment 346.28540 347.01715 349.66149 1.17763 2.10625 0.97987
Kinetic 20561.77748 20559.98272 20580.30351 17.62968 49.82418 -6.02928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1011065 -27.6626069 -37.2186807 1.7767606 -3.0796195 -6.0062468
in kB -7.5922482 -9.5027540 -12.7854894 0.6103589 -1.0579215 -2.0632866
external PRESSURE = -9.9601639 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.620E+02 -.333E+02 0.505E+02 -.640E+02 0.327E+02 -.552E+02 0.214E+01 0.554E+00 0.460E+01 -.106E+00 0.457E-01 0.431E-01
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-----------------------------------------------------------------------------------------------
0.127E+03 0.836E+02 0.169E+02 -.121E-12 -.675E-12 0.161E-11 -.126E+03 -.836E+02 -.169E+02 -.131E+01 0.975E-02 -.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.038966 -0.030947 -0.018022
3.83292 1.28107 7.95567 0.021503 -0.015593 0.015896
1.11263 4.07389 1.93561 0.005607 0.045460 -0.142414
4.31993 5.42593 5.02790 0.024950 0.008735 0.011051
0.85223 1.43848 8.63806 -0.012770 -0.005715 0.032010
2.92065 1.27658 15.01515 0.003729 -0.022863 -0.004082
0.12236 3.15142 11.11160 -0.031567 0.012326 0.027733
2.89346 3.40098 12.69643 -0.012983 0.001495 -0.005997
0.96677 6.21011 16.45968 -0.019985 0.041750 -0.059698
4.50328 7.31264 7.52990 0.009751 0.022568 0.004810
1.39497 10.84162 2.37542 0.024439 0.026933 -0.025100
4.36757 9.95367 2.62605 0.057004 0.026717 0.016672
1.68924 6.49663 8.04308 0.023412 0.015427 0.017385
3.53340 5.55555 14.79668 0.015100 0.005636 -0.007404
0.33126 12.00396 10.64712 -0.019772 -0.011884 0.018706
4.24043 10.74987 12.90165 0.000306 -0.001505 0.022519
1.65686 12.86532 16.76007 -0.023334 -0.005176 -0.027459
3.93146 14.29032 4.60514 -0.001656 -0.011255 0.005018
1.18060 15.71498 1.43537 -0.029600 -0.042937 -0.023200
3.44070 0.21462 3.04010 -0.010226 -0.031636 -0.023651
2.22118 12.63438 8.16578 -0.002751 0.001908 0.015762
4.26193 12.85070 15.16669 -0.007056 0.013011 0.010437
0.67254 16.10432 10.86574 -0.032692 -0.013837 0.024572
2.85906 15.24774 13.58516 -0.009617 0.001063 0.002514
5.75460 1.06652 16.09758 0.004510 -0.012443 -0.006314
10.74193 0.17394 6.25138 0.008345 -0.039423 0.014690
8.00385 3.11762 0.31140 -0.001308 0.014613 -0.043028
10.72549 4.76767 2.95084 -0.078041 0.068725 -0.069738
6.47281 0.25528 9.14875 0.021579 -0.012428 0.017040
9.42037 1.29906 13.41368 0.020840 0.024958 0.000356
8.15150 2.71605 8.21255 -0.017621 -0.009289 0.027840
9.91349 5.04029 9.46397 -0.016508 -0.002338 0.076038
7.83043 5.00622 14.71282 0.008085 0.029131 -0.003955
11.83662 4.83326 5.90576 -0.170521 0.022486 -0.048330
7.50130 7.59224 16.30936 0.011377 0.019914 0.035783
9.08006 9.75930 2.56888 -0.078691 0.044279 -0.022790
7.26414 8.12248 7.72838 -0.005598 0.016244 0.004054
9.13793 6.05713 12.28125 0.015693 0.039187 0.050643
8.95490 10.91916 13.93218 0.030591 0.001120 0.029672
10.31113 14.49507 16.72392 0.041645 -0.030491 -0.012058
10.73395 12.69937 8.24270 -0.011529 -0.025848 -0.016492
7.36612 14.80647 3.37751 0.021092 -0.023508 -0.019329
7.00052 12.24426 8.35141 0.005759 0.006268 0.003611
11.35060 11.81499 15.58957 0.027549 0.016405 0.005774
6.87397 14.27066 10.85081 0.026825 -0.012846 0.021928
9.46110 15.08637 12.35104 0.034123 -0.011192 0.020300
15.44789 0.83300 6.14342 0.012051 -0.042735 0.004031
13.53562 4.96058 1.75132 0.044262 0.308821 -0.086502
15.71978 5.29501 4.11045 0.043228 0.081756 -0.140200
11.66894 0.95069 9.15029 0.005663 -0.037107 0.043932
13.94598 1.11522 15.03053 0.007263 -0.123385 -0.031069
12.82436 3.77768 9.60114 0.017928 -0.027895 0.117516
14.51354 4.95285 11.90815 -0.015488 0.052891 0.063940
13.15386 6.50892 15.66372 -0.018996 -0.098406 -0.060823
0.08119 7.83488 5.73327 0.024753 0.039494 0.043938
12.06463 9.05265 3.10501 -0.065198 0.045153 -0.051457
16.41211 10.72125 4.89513 -0.015129 0.033577 -0.022528
14.68789 8.74184 7.79847 -0.009963 0.029206 0.013978
14.93486 7.62596 13.18031 -0.043008 -0.010620 0.081766
12.15644 8.12194 9.37765 0.001526 0.029374 0.048106
15.04831 10.72275 12.58138 -0.027484 -0.006008 0.040081
13.10618 11.23572 1.31422 -0.015961 0.017190 -0.055583
16.26528 13.33979 6.48978 -0.008334 0.010386 -0.001628
13.40682 13.86028 2.82345 -0.014011 -0.035544 -0.061860
16.00154 15.24176 3.95945 -0.006759 -0.040649 -0.033504
13.70811 12.35990 7.63061 -0.024131 -0.007250 0.007076
15.87990 12.47851 15.01435 -0.061343 0.061144 -0.004345
12.18322 15.32133 11.05256 0.027017 0.005090 0.090348
13.83209 14.59707 15.03286 -0.128988 -0.047145 0.011990
0.14487 16.63089 0.58013 0.006955 0.018236 -0.002511
4.55662 2.69257 7.46745 0.003837 0.009603 -0.005905
4.78562 6.10610 6.45334 -0.002224 -0.010214 -0.013599
3.06407 6.27450 4.38238 -0.012122 0.003235 -0.008557
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14.14067 2.91978 6.40052 0.003912 -0.007396 -0.004359
15.57275 7.69575 3.68986 -0.009675 -0.002507 -0.011431
1.23680 4.35241 4.37135 0.005387 -0.006308 0.001163
15.03456 5.36735 16.69672 0.014608 -0.011616 0.000135
11.77939 7.80895 5.18894 -0.003834 0.013043 -0.000468
0.66656 2.44918 6.41000 0.003419 -0.002083 -0.004846
15.07801 2.32753 0.07100 0.017626 -0.006272 -0.017279
4.92801 7.79372 1.53140 -0.007054 0.000303 -0.002124
4.01234 9.10861 4.88922 0.027251 0.001033 -0.005346
2.55556 9.23482 13.84103 -0.002346 0.000771 0.002339
1.51751 14.69032 7.05672 -0.000313 0.002801 -0.001435
2.16885 10.68534 9.67889 -0.006825 -0.002876 -0.003100
10.97078 3.17521 13.34201 0.005094 -0.001914 -0.000613
6.63627 2.47948 10.14765 0.004936 -0.002882 0.000320
9.17301 10.41801 4.93426 -0.000178 0.007855 0.008616
7.97164 5.90458 6.92457 -0.000756 0.003847 -0.000652
10.04522 7.91594 13.57881 0.013701 -0.004255 -0.017057
9.83727 14.72283 3.48163 0.002420 -0.001727 -0.006239
12.11925 1.98572 1.49525 -0.016125 -0.009791 -0.042814
14.64683 2.70151 4.70382 -0.000446 -0.011436 0.008606
0.54979 7.14141 3.42720 0.008550 -0.018122 -0.017500
0.09391 3.08370 3.89619 0.021633 -0.013321 -0.003946
14.68232 6.86127 0.79953 0.004724 0.000553 0.021253
13.37939 8.57059 5.09853 -0.007480 -0.003269 0.005426
10.09505 13.91875 1.29653 -0.007193 0.006535 -0.002692
13.76079 1.41318 1.92602 -0.004786 -0.010582 -0.018012
11.64304 1.23482 15.35502 0.003451 -0.006601 -0.004167
15.27635 4.96922 5.49495 -0.043624 -0.019049 0.058686
13.30779 1.74470 5.36883 0.008892 0.007378 -0.000444
15.04203 10.36726 4.45742 0.000510 -0.005866 0.009014
11.95760 9.54358 5.53609 -0.007435 -0.011116 -0.002454
1.17049 12.59161 11.73305 -0.008498 -0.008339 0.001390
1.80473 10.71470 13.21804 -0.006669 -0.001838 0.003898
9.78640 6.37701 8.90410 0.002076 0.022877 -0.013573
11.61757 1.81161 12.40287 0.001975 0.003646 0.004127
12.87277 2.47272 3.05391 -0.006330 0.020705 -0.001660
9.51374 0.13531 15.42532 0.006877 0.002982 -0.008320
5.35208 8.77981 12.72301 0.005506 0.005307 0.002884
7.00485 9.68119 10.00446 -0.001320 0.004474 0.008203
8.95569 12.38319 12.18756 0.005368 -0.004308 0.001394
5.65221 10.52958 7.83805 0.002277 0.008279 0.007185
8.74273 9.97127 10.32022 -0.006328 -0.005085 -0.004819
7.93572 8.49907 10.95239 -0.002808 -0.006899 -0.010783
7.93120 11.77788 14.58301 -0.009404 0.001822 0.000423
11.33761 7.12325 12.63678 0.003657 0.010424 0.001906
4.19336 8.57367 6.82722 0.001310 -0.003230 0.009360
3.55726 8.55983 0.70406 0.007646 -0.002051 0.012591
11.70238 3.61834 6.73692 0.013274 -0.040451 0.038590
8.95800 7.16863 6.17398 -0.016119 0.010441 -0.004929
10.44859 11.79240 9.37799 0.000482 -0.000902 0.000488
9.03978 13.85325 4.81895 -0.004979 -0.004916 -0.004973
13.23065 5.32174 5.81876 0.128415 0.016386 -0.002799
7.55787 10.73475 4.26952 -0.012125 0.013716 0.001320
5.18707 10.44098 4.92849 -0.011328 -0.030595 -0.010882
4.06756 13.01071 3.87271 0.000519 0.008661 -0.001448
4.43709 1.25574 2.78477 0.014865 0.015607 0.001568
3.17162 0.56031 5.86433 -0.002125 0.003628 -0.002523
14.34107 11.49482 8.66460 0.006523 0.006950 -0.016385
10.13732 8.39948 8.37479 0.002797 0.002642 -0.003529
4.92541 14.35719 5.71972 -0.004128 0.001097 -0.007157
6.16055 13.57967 6.68414 0.004497 0.002077 -0.002145
11.87770 6.89831 10.16481 0.002840 0.001373 -0.001604
13.62472 12.46220 11.83616 0.000500 -0.006553 0.016176
13.25198 11.60910 6.44315 0.002900 0.003352 0.002501
12.89575 13.56078 9.95508 0.003065 -0.003900 -0.000408
0.29726 3.09106 1.16754 0.007415 0.009052 0.015634
2.42827 6.60199 5.05893 0.003795 0.008170 0.006474
1.42881 15.02849 13.28670 0.004573 0.000495 -0.001035
5.14348 13.11205 11.79278 -0.003102 0.003635 0.005790
13.57679 14.08317 16.39762 0.015031 0.007643 -0.007316
13.20818 0.18009 12.53659 0.008930 0.004685 0.004182
-----------------------------------------------------------------------------------
total drift: 0.053189 -0.000749 -0.055508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1169897233 eV
energy without entropy= -2429.2263636642 energy(sigma->0) = -2429.15344770
d Force = 0.1337648E-04[ 0.134E-04, 0.133E-04] d Energy =-0.1376263E-02 0.139E-02
d Force =-0.8261500E-02[-0.826E-02,-0.826E-02] d Ewald =-0.8261450E-02-0.502E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) : 0.1959426E-03 (-0.3086997E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0237805 magnetization
free energy = -0.242911680064E+04 energy without entropy= -0.242922682211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.7188732E-02 (-0.7751103E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0256822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
0.5172
free energy = -0.242910961191E+04 energy without entropy= -0.242924769314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.6808233E-03 (-0.5110151E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0252022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4449
0.4449 0.4449
free energy = -0.242910893109E+04 energy without entropy= -0.242925097983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2791091E-03 (-0.1653996E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0273050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
0.7493 0.7493 0.3274
free energy = -0.242910865198E+04 energy without entropy= -0.242925216161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1835305E-02 (-0.8273781E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0273831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.2731 0.8470 0.8470 0.3781
free energy = -0.242911048728E+04 energy without entropy= -0.242925077465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1589592E-01 (-0.2256966E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0243131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
3.4439 0.8480 0.8480 0.3698 0.2642
free energy = -0.242912638320E+04 energy without entropy= -0.242921693052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1653233E-01 (-0.2295923E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0215483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
1.9232 1.9232 0.9566 0.9566 0.4818 0.3944
free energy = -0.242914291553E+04 energy without entropy= -0.242922508892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.3139353E-01 (-0.2580642E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0226498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.5310 2.5310 1.0492 1.0492 0.5477 0.4001 0.4001
free energy = -0.242911152200E+04 energy without entropy= -0.242924038219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.1913628E-01 (-0.1907140E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0223458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
1.9459 1.9459 0.9949 0.9949 0.4841 0.4841 0.3954 0.5523
free energy = -0.242909238572E+04 energy without entropy= -0.242928509066E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1461791E-01 (-0.9041102E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0222590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.0338 2.0338 1.0190 1.0190 0.6718 0.5154 0.4065 0.4464 0.1796
free energy = -0.242910700363E+04 energy without entropy= -0.242925189552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1469394E-03 (-0.1755560E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
2.0403 2.0403 1.0133 1.0133 0.6343 0.4966 0.4612 0.4040 0.1908 0.0378
free energy = -0.242910685669E+04 energy without entropy= -0.242925384998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2932622E-03 (-0.8641080E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
2.0239 2.0239 0.9700 0.9700 0.7944 0.7944 0.4910 0.4910 0.4002 0.2609
0.2609
free energy = -0.242910714995E+04 energy without entropy= -0.242925293421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5704572E-04 (-0.2711687E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
2.1415 2.1415 1.1377 0.9478 0.9478 0.6008 0.6008 0.4898 0.4898 0.3982
0.3130 0.3130
free energy = -0.242910720700E+04 energy without entropy= -0.242925288305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.2077285E-02 (-0.1733864E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
1.8427 1.8427 1.5405 1.5405 1.0622 1.0622 0.4958 0.4958 0.3978 0.4607
0.4607 0.3685 0.3685
free energy = -0.242910512971E+04 energy without entropy= -0.242925801385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 15) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6859086E-04 (-0.1742035E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.0702 2.2276 2.2276 1.0712 1.0712 0.9970 0.9970 0.4824 0.4824 0.5318
0.4818 0.3988 0.3377 0.3377
free energy = -0.242910519830E+04 energy without entropy= -0.242925985576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 16) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1899721E-02 (-0.3767375E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
2.7332 2.3788 2.3788 1.2047 1.2047 1.0340 1.0340 0.3369 0.3369 0.5408
0.5408 0.4979 0.4979 0.3956 0.2962
free energy = -0.242910709802E+04 energy without entropy= -0.242925300725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 17) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2814289E-02 (-0.4006202E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
3.8977 2.6930 2.6930 1.2859 1.2859 1.0756 1.0756 0.6357 0.6357 0.5433
0.4402 0.4039 0.4441 0.4441 0.3323 0.3323
free energy = -0.242910991231E+04 energy without entropy= -0.242924460827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.4083128E-02 (-0.6760701E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0223638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
5.0153 2.8093 2.8093 1.3171 1.3171 1.1278 1.1278 0.8259 0.8259 0.6281
0.6281 0.3331 0.3331 0.4823 0.4823 0.3985 0.3985
free energy = -0.242911399544E+04 energy without entropy= -0.242923304293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 19) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.4871361E-02 (-0.1920002E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0215072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
5.6143 2.6096 2.6096 1.3216 1.3216 1.2005 1.2005 1.0228 1.0228 0.6855
0.6855 0.3331 0.3331 0.5458 0.4715 0.4715 0.4025 0.4025
free energy = -0.242911886680E+04 energy without entropy= -0.242922447393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 20) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.5620746E-02 (-0.4666793E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0216475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
5.7216 2.5517 2.5517 1.3236 1.3236 1.1316 1.1316 1.0556 1.0556 0.6910
0.6910 0.3331 0.3331 0.4837 0.4837 0.3951 0.3951 0.3662 0.3662
free energy = -0.242912448755E+04 energy without entropy= -0.242921911611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1386432E-02 (-0.4854626E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0218741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
5.7843 2.5569 2.5569 1.3227 1.3227 1.1130 1.1130 1.0684 1.0684 0.6713
0.6713 0.3330 0.3330 0.4938 0.4938 0.4792 0.4792 0.3997 0.3997 0.1088
free energy = -0.242912587398E+04 energy without entropy= -0.242921895946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 22) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.8651415E-03 (-0.7362862E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0216780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
5.3812 2.7647 2.7647 1.3122 1.3122 1.2620 1.2620 1.0001 1.0001 0.7472
0.7472 0.5259 0.5259 0.4719 0.4719 0.4001 0.4001 0.3330 0.3330 0.4403
0.4403
free energy = -0.242912673912E+04 energy without entropy= -0.242921880733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 23) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.4573814E-02 (-0.5377466E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
4.5538 3.1373 3.1373 1.3045 1.3045 1.3607 1.3607 1.0289 1.0289 0.6435
0.6435 0.7603 0.7603 0.3330 0.3330 0.5289 0.5289 0.4702 0.4702 0.5065
0.4009 0.4009
free energy = -0.242912216531E+04 energy without entropy= -0.242922046235E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 24) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) : 0.6949368E-02 (-0.2200044E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
4.5600 3.1082 3.1082 1.3051 1.3051 1.3559 1.3559 1.0271 1.0271 0.6345
0.6345 0.7612 0.7612 0.3330 0.3330 0.5340 0.5340 0.5256 0.4701 0.4701
0.4007 0.4007 0.0931
free energy = -0.242911521594E+04 energy without entropy= -0.242922944319E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1897618E-02 (-0.2030131E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
4.6904 3.0372 3.0372 1.3041 1.3041 1.2615 1.2615 1.0574 1.0574 0.7427
0.7427 0.6112 0.7804 0.7804 0.3330 0.3330 0.5554 0.5554 0.4681 0.4681
0.5093 0.5093 0.3997 0.3997
free energy = -0.242911711356E+04 energy without entropy= -0.242922622062E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 26) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1386439E-02 (-0.1002733E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
4.8677 2.6860 2.6860 2.1859 1.3015 1.3015 0.7560 0.7560 1.1340 1.1340
1.1724 1.1724 0.8654 0.8654 0.6560 0.6560 0.3330 0.3330 0.5672 0.5672
0.4730 0.4730 0.5163 0.4002 0.4002
free energy = -0.242911850000E+04 energy without entropy= -0.242922403456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 27) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1649369E-02 (-0.4817857E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
5.2542 3.4502 2.6049 2.6049 1.2983 1.2983 0.7386 0.7386 1.1357 1.1357
1.1784 1.1784 0.8230 0.8230 0.7230 0.7230 0.3330 0.3330 0.5305 0.5305
0.4001 0.4001 0.4902 0.4902 0.4656 0.4656
free energy = -0.242912014937E+04 energy without entropy= -0.242922115679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 28) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.2811461E-02 (-0.1069877E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0214748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
4.7677 3.3219 2.6314 2.6314 1.2985 1.2985 0.7421 0.7421 1.1393 1.1393
1.1968 1.1968 0.8463 0.8463 0.6845 0.6845 0.3330 0.3330 0.5990 0.5990
0.4719 0.4719 0.5265 0.5265 0.4001 0.4001 0.3310
free energy = -0.242912296083E+04 energy without entropy= -0.242921771759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 29) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2553739E-02 (-0.1022447E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0212533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
4.5643 2.6565 2.6565 1.8183 1.8183 1.2980 1.2980 1.6334 1.1556 1.1556
0.7197 0.7197 0.8598 0.8598 0.7845 0.7176 0.7176 0.6206 0.6206 0.3330
0.3330 0.5379 0.5379 0.4702 0.4702 0.4004 0.4004 0.3790
free energy = -0.242912040709E+04 energy without entropy= -0.242922076135E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 30) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) : 0.1901405E-02 (-0.9020825E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0211116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
4.4838 2.6712 2.6712 2.2126 2.2126 1.2964 1.2964 1.6410 1.1669 1.1669
0.7246 0.7246 0.8924 0.8924 0.9199 0.6797 0.6797 0.3330 0.3330 0.5904
0.5904 0.4001 0.4001 0.5024 0.5024 0.4734 0.4734 0.4741 0.4741
free energy = -0.242911850568E+04 energy without entropy= -0.242922404420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 31) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2315681E-02 (-0.1265610E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0213754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
4.5577 2.8053 2.8053 1.6110 1.6110 1.7101 1.2982 1.2982 1.1696 1.1696
0.7683 0.7207 0.7207 0.9035 0.9035 0.7846 0.7228 0.7228 0.3330 0.3330
0.5773 0.5773 0.4001 0.4001 0.4743 0.4743 0.5065 0.5065 0.5104 0.5104
free energy = -0.242911619000E+04 energy without entropy= -0.242922901111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 32) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.4330030E-03 (-0.1128681E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0213071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
4.9592 2.6562 2.6562 2.0194 1.5243 1.7030 1.2987 1.2987 1.1708 1.1708
0.7213 0.7213 0.9151 0.9151 0.5861 0.5861 0.7508 0.7508 0.3330 0.3330
0.6880 0.5928 0.5928 0.4001 0.4001 0.5098 0.5098 0.4741 0.4741 0.4745
0.4745
free energy = -0.242911662300E+04 energy without entropy= -0.242922855902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 33) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.5327248E-02 (-0.9153127E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0214632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
5.5693 3.3489 2.6532 2.6532 1.6008 1.3008 1.3008 1.0444 1.1933 1.1933
0.7239 0.7239 0.8901 0.8901 0.9299 0.9299 0.7632 0.7632 0.3330 0.3330
0.6678 0.4001 0.4001 0.4950 0.4950 0.4765 0.4765 0.5538 0.5538 0.5173
0.5173 0.3018
free energy = -0.242912195025E+04 energy without entropy= -0.242921848352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 34) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3337980E-02 (-0.4756941E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0216716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
6.1204 3.3094 2.5855 2.5855 1.3142 1.6068 1.3029 1.3029 1.1936 1.1936
1.0029 1.0029 0.7239 0.7239 0.9382 0.9382 0.7633 0.7633 0.3330 0.3330
0.6682 0.5629 0.5629 0.4001 0.4001 0.4744 0.4744 0.5037 0.5037 0.5049
0.5049 0.3043 0.3043
free energy = -0.242912528823E+04 energy without entropy= -0.242921622756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 35) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.3171627E-02 (-0.2953554E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0216995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
6.2537 3.3272 2.5748 2.5748 1.3454 1.6365 1.3044 1.3044 1.1915 1.1915
1.0392 1.0392 0.7240 0.7240 0.9368 0.9368 0.7630 0.7630 0.6545 0.5705
0.5705 0.4960 0.4960 0.3330 0.3330 0.5056 0.5056 0.4743 0.4743 0.4001
0.4001 0.2480 0.2480 0.2415
free energy = -0.242912845986E+04 energy without entropy= -0.242921622360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 36) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1106021E-02 (-0.1125875E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0217390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
6.5714 3.3567 2.5569 2.5569 1.3515 1.6785 1.3058 1.3058 1.1884 1.1884
1.0679 1.0679 0.7240 0.7240 0.9363 0.9363 0.7590 0.7590 0.6525 0.5735
0.5735 0.4959 0.4959 0.3330 0.3330 0.5066 0.5066 0.4743 0.4743 0.4001
0.4001 0.2161 0.2161 0.2314 0.2314
free energy = -0.242912956588E+04 energy without entropy= -0.242921653044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 37) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1474221E-02 (-0.1542949E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0217196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
6.2228 3.4841 2.5727 2.5727 1.3062 1.5552 1.3020 1.3020 1.1907 1.1907
1.0569 1.0569 0.7238 0.7238 0.9346 0.9346 0.5054 0.7658 0.7658 0.6568
0.5625 0.5625 0.5058 0.5058 0.5030 0.5030 0.4748 0.4748 0.4001 0.4001
0.3330 0.3330 0.3522 0.3522 0.2588 0.2588
free energy = -0.242913104010E+04 energy without entropy= -0.242921701511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 38) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.2083240E-02 (-0.1408008E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0217988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
6.5361 3.2960 2.5581 2.5581 1.3879 1.6006 1.3053 1.3053 1.1867 1.1867
1.0024 1.0024 0.7241 0.7241 0.9323 0.9323 0.6129 0.6129 0.7699 0.7699
0.6496 0.3330 0.3330 0.5094 0.5094 0.5492 0.5492 0.5024 0.5024 0.4752
0.4752 0.4001 0.4001 0.4099 0.4099 0.2648 0.2648
free energy = -0.242912895686E+04 energy without entropy= -0.242921642982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 39) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.8578557E-03 (-0.1820021E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0217160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
6.7292 3.1748 2.5519 2.5519 1.4278 1.5757 1.3053 1.3053 1.1882 1.1882
1.0070 1.0070 0.7241 0.7241 0.8269 0.8269 0.9308 0.9308 0.7730 0.7730
0.6424 0.5279 0.5279 0.5466 0.5466 0.3330 0.3330 0.5058 0.5058 0.4747
0.4747 0.4001 0.4001 0.4130 0.4130 0.2651 0.2651 0.2625
free energy = -0.242912981472E+04 energy without entropy= -0.242921663920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 40) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.4368142E-03 (-0.2410620E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0216976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
6.5753 3.2220 2.5598 2.5598 1.4091 1.5524 1.3069 1.3069 1.1898 1.1898
1.0460 1.0460 0.7241 0.7241 0.9326 0.9326 0.7051 0.7051 0.5387 0.7751
0.7751 0.6413 0.5449 0.5449 0.5436 0.5436 0.3330 0.3330 0.5092 0.5092
0.4745 0.4745 0.4001 0.4001 0.4418 0.4418 0.3346 0.2655 0.2655
free energy = -0.242913025153E+04 energy without entropy= -0.242921676159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 41) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8112299E-03 (-0.1594940E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0217443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
6.8656 3.1505 2.5498 2.5498 1.4380 1.5412 1.3037 1.3037 1.1201 1.1201
1.1883 1.1883 0.7241 0.7241 0.9656 0.9656 0.9315 0.9315 0.7766 0.7766
0.5088 0.5088 0.6367 0.3330 0.3330 0.5403 0.5403 0.5412 0.5412 0.4597
0.4597 0.5146 0.5146 0.4743 0.4743 0.4001 0.4001 0.3659 0.2651 0.2651
free energy = -0.242912944030E+04 energy without entropy= -0.242921652721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 42) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1139409E-02 (-0.4659753E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0216943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
4.5737 4.5737 2.5659 2.5659 2.3374 1.4668 1.3400 1.3400 1.2943 1.2943
1.4936 1.1932 1.1932 0.7241 0.7241 0.8477 0.8477 0.9370 0.9370 0.7573
0.7573 0.5821 0.5821 0.6771 0.3330 0.3330 0.4917 0.4917 0.5089 0.5089
0.5487 0.5487 0.5210 0.5210 0.4739 0.4739 0.4001 0.4001 0.4044 0.2652
0.2652
free energy = -0.242913057971E+04 energy without entropy= -0.242921686838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 43) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.6948556E-02 (-0.8520373E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0219571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
5.0192 5.0192 2.7482 2.5253 2.5253 1.4415 1.4228 1.4228 1.5653 1.2882
1.2882 0.7241 0.7241 1.1636 1.1636 0.9272 0.9272 0.9414 0.9414 0.7751
0.7751 0.6074 0.6074 0.6543 0.5632 0.5632 0.3330 0.3330 0.5481 0.5481
0.4717 0.4717 0.5209 0.5209 0.4719 0.4719 0.4002 0.4002 0.4369 0.4369
0.2652 0.2652
free energy = -0.242912363116E+04 energy without entropy= -0.242921690829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 44) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.4624616E-02 (-0.4027376E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0216948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
5.4019 5.4019 2.9042 2.5241 2.5241 1.4346 1.7284 1.4358 1.4358 1.2856
1.2856 0.7241 0.7241 1.1072 1.1072 1.0164 1.0164 0.9091 0.9091 0.6150
0.6150 0.7682 0.7682 0.5863 0.5863 0.3330 0.3330 0.4652 0.4652 0.5262
0.5262 0.5363 0.5363 0.5780 0.5780 0.4737 0.4737 0.5044 0.4001 0.4001
0.4128 0.2652 0.2652
free energy = -0.242911900654E+04 energy without entropy= -0.242922164361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 45) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) : 0.1303876E-01 (-0.3702228E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0211462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
5.3925 5.3925 2.9043 2.5230 2.5230 1.4345 1.7207 1.4361 1.4361 1.2856
1.2856 0.7241 0.7241 1.1092 1.1092 1.0140 1.0140 0.9097 0.9097 0.6159
0.6159 0.7686 0.7686 0.5859 0.5859 0.3330 0.3330 0.4652 0.4652 0.5269
0.5269 0.5802 0.5802 0.5370 0.5370 0.4736 0.4736 0.5034 0.4001 0.4001
0.4129 0.0136 0.2652 0.2652
free energy = -0.242910596778E+04 energy without entropy= -0.242925218482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 46) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.2277119E-02 (-0.1262214E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0210229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
9.8771 4.3923 3.0275 3.0275 2.1629 2.1629 2.1908 1.3842 1.3842 0.7085
0.7085 0.5760 0.5760 0.3532 0.9508 0.9508 0.9226 0.9226 0.6468 0.6468
0.9656 0.2294 0.2294 0.0452 0.5197 0.5197 0.1464 0.2760 0.2760 0.6203
0.6203 0.4893 0.4893 0.5676 0.5676 0.5088 0.5088 0.4308 0.4308 0.3911
free energy = -0.242910824490E+04 energy without entropy= -0.242925022052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 47) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.2423797E-02 (-0.1949290E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0210233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
9.4294 4.3743 3.0933 3.0933 2.1893 2.1893 2.1910 1.3387 1.3387 0.9855
0.9855 0.7572 0.7572 0.4148 0.9448 0.9448 0.9145 0.9145 0.9702 0.6455
0.6455 0.3055 0.3055 0.0116 0.0635 0.6260 0.6260 0.5205 0.5205 0.2211
0.3015 0.3015 0.4898 0.4898 0.5336 0.5336 0.5500 0.5500 0.4290 0.4290
0.4049
free energy = -0.242910582110E+04 energy without entropy= -0.242925696579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 48) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1194829E-04 (-0.3310782E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0211678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
9.4522 4.3744 3.0945 3.0945 2.1662 2.1662 2.1016 1.3553 1.3553 0.9914
0.9914 0.7483 0.7483 0.4159 0.9009 0.9009 0.9643 0.8738 0.8738 0.6478
0.6478 0.3095 0.3095 0.0418 0.0433 0.0433 0.6420 0.6420 0.5583 0.5583
0.4743 0.4743 0.2472 0.3002 0.3002 0.5357 0.5357 0.5546 0.5546 0.4276
0.4276 0.4051
free energy = -0.242910583305E+04 energy without entropy= -0.242925684513E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 49) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.8285178E-03 (-0.1012412E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0210847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
11.2177 3.4275 2.5022 2.5022 2.1014 2.0582 2.0582 1.2306 1.2306 1.5508
1.5508 0.6892 0.6536 0.6536 0.9509 0.9509 1.0021 0.9231 0.9231 0.6282
0.6282 0.7738 0.7738 0.2393 0.2393 0.0464 0.0464 0.4611 0.4611 0.1589
0.4928 0.4928 0.2438 0.2438 0.5603 0.5603 0.5639 0.5639 0.4657 0.4657
0.4047 0.4748 0.4748
free energy = -0.242910500453E+04 energy without entropy= -0.242925911365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 50) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.2042400E-02 (-0.2756283E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0213371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
11.3124 3.8857 2.8947 2.8947 2.1213 2.0270 2.0270 1.4496 1.4496 0.9637
1.4203 1.4203 1.0517 1.0517 0.3480 0.3480 0.4854 0.4854 0.9214 0.9214
0.9275 0.6043 0.6043 0.8305 0.8305 0.1185 0.1185 0.0937 0.0937 0.5548
0.5548 0.2465 0.2465 0.5655 0.5655 0.5887 0.5887 0.5661 0.5156 0.5156
0.4303 0.4303 0.4079 0.4003
free energy = -0.242910704693E+04 energy without entropy= -0.242925320536E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 51) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1314393E-02 (-0.2848217E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0220639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
4.4855 4.4855 2.5265 2.5265 1.3909 1.9359 1.9359 1.4846 1.4846 0.9193
0.9193 1.2102 1.1222 1.1222 0.8841 0.8841 0.4101 0.4101 0.9356 0.8693
0.8693 0.5787 0.5787 0.0521 0.0521 0.5035 0.5035 0.0995 0.2091 0.2091
0.5914 0.5914 0.1924 0.2164 0.3266 0.3266 0.5321 0.5321 0.4553 0.4553
free energy = -0.242910836133E+04 energy without entropy= -0.242924873815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 52) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) : 0.1954132E-01 ( 0.2146092E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0231396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
4.5462 4.5462 2.9599 2.9599 1.7831 1.7831 0.9088 1.2687 1.2687 1.2283
1.2283 0.9267 0.9267 1.2041 1.0793 1.0793 0.3536 0.3536 0.9015 0.8769
0.8769 0.5605 0.5605 0.0124 0.0581 0.0581 0.2091 0.2091 0.1230 0.1230
0.5030 0.5030 0.6426 0.6426 0.2342 0.3578 0.3578 0.5037 0.5037 0.5119
0.4531
free energy = -0.242908882000E+04 energy without entropy= -0.242928666730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 53) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1302099E-02 (-0.6769628E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0230707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
4.0192 4.0192 2.7832 2.7832 1.7562 1.2077 1.2077 1.3697 1.3697 1.5950
0.8691 1.1646 1.1646 0.8892 0.8892 1.0689 1.0689 0.4078 0.4078 0.8703
0.8703 0.5747 0.5747 0.6565 0.6565 0.0458 0.0458 0.0793 0.0793 0.0174
0.4976 0.4976 0.2177 0.2177 0.5311 0.5311 0.1759 0.2345 0.3465 0.3465
0.4989 0.4530
free energy = -0.242909012210E+04 energy without entropy= -0.242928590611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 54) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.8433279E-04 (-0.1423366E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0231024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
3.8112 3.8112 2.7422 2.7422 1.3537 1.3537 1.8189 1.3662 1.3662 1.5313
0.7318 1.2007 1.2007 0.8863 0.8863 1.0797 1.0797 0.4348 0.4348 0.8629
0.8629 0.5722 0.5722 0.6512 0.6512 0.4977 0.4977 0.0288 0.0460 0.0460
0.0787 0.0787 0.0253 0.5226 0.5226 0.2274 0.2274 0.1689 0.2347 0.3549
0.3549 0.4825 0.4590
free energy = -0.242909003777E+04 energy without entropy= -0.242928594808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 55) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) :-0.2444005E-03 (-0.1705924E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0229248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
7.9609 2.4804 2.2629 2.2629 1.1941 1.1941 1.3122 1.3122 1.3924 1.3924
1.5376 0.8309 1.2913 1.2913 1.0571 1.0571 0.8088 0.8088 0.8318 0.6280
0.6280 0.7723 0.6516 0.6516 0.1221 0.1221 0.0958 0.1246 0.1246 0.4924
0.4924 0.0530 0.0530 0.5169 0.5169 0.2163 0.2163 0.1335 0.1716 0.3622
0.3622 0.2609 0.5079 0.4473
free energy = -0.242909028217E+04 energy without entropy= -0.242928585310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 56) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.7595609E-02 (-0.3879709E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0222539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
2.9864 2.9864 2.5612 2.5201 2.5201 0.8615 1.3507 1.3507 1.4511 1.4511
1.1246 1.1246 1.0786 1.0786 0.9029 0.7009 0.7009 0.2763 0.2763 0.6607
0.1405 0.4258 0.4258 0.5029 0.5029 0.5246 0.5246 0.5023 0.5023 0.1425
0.1425 0.0217 0.0588 0.0588 0.0285 0.0935 0.3973 0.2574 0.2574 0.2496
free energy = -0.242909787778E+04 energy without entropy= -0.242927167607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 57) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2383156E-04 (-0.1446842E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0219964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
3.1668 3.1668 2.5600 2.1882 2.1882 1.2728 1.3314 1.3314 1.4598 1.2274
1.2274 0.9726 0.9726 0.9298 0.9298 0.4444 0.4444 0.6556 0.6556 0.7259
0.7259 0.3964 0.3964 0.4769 0.4769 0.5335 0.5335 0.4667 0.4667 0.3305
0.3305 0.1258 0.1258 0.1325 0.2470 0.2127 0.0528 0.0528 0.0256 0.0762
0.0483
free energy = -0.242909785395E+04 energy without entropy= -0.242927582869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 58) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3220605E-02 (-0.7807950E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0220954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
3.9899 3.9899 2.5571 1.6259 1.6259 1.3673 1.3673 0.9580 1.5637 1.0047
1.0047 1.2124 1.2124 0.7216 0.7216 0.8669 0.8669 0.4162 0.4162 0.7316
0.7316 0.4822 0.4822 0.5147 0.5147 0.4882 0.4882 0.4158 0.4158 0.3417
0.3417 0.1435 0.1435 0.1436 0.0823 0.2530 0.2530 0.0613 0.0613 0.0940
0.0940 0.0424
free energy = -0.242910107455E+04 energy without entropy= -0.242926832462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 59) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.5907269E-02 (-0.1010693E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0222128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
3.5487 3.5487 2.5372 1.7066 1.7066 1.5584 1.5584 1.5115 1.2727 1.2727
1.1076 1.1076 0.5357 0.5357 0.9960 0.9960 0.7599 0.7599 0.7378 0.7378
0.3056 0.3056 0.5415 0.5415 0.4832 0.4832 0.4183 0.4183 0.4712 0.4712
0.1569 0.1569 0.1359 0.2743 0.2743 0.0557 0.0557 0.2748 0.2748 0.2170
0.0752 0.0752 0.0440
free energy = -0.242910698182E+04 energy without entropy= -0.242925192838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 60) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2779672E-02 (-0.2259926E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8098
3.2161 3.2161 2.4819 2.3166 2.3166 1.3976 1.3976 1.2916 1.2916 1.4346
1.2886 1.2886 0.5137 0.5137 0.9006 0.9006 0.7183 0.7183 0.7543 0.7543
0.2018 0.2018 0.3397 0.3397 0.1479 0.4959 0.4959 0.5483 0.5483 0.4107
0.4107 0.4700 0.4700 0.1046 0.1046 0.0623 0.0623 0.0852 0.0441 0.2410
0.2410 0.3174 0.3174 0.2613
free energy = -0.242910976149E+04 energy without entropy= -0.242924426118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 61) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.3359616E-02 (-0.4119233E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
4.8260 3.0159 2.4400 1.7678 1.2681 1.2681 1.4968 1.4968 1.2061 1.0961
1.0961 0.5423 0.8616 0.8616 0.2856 0.3785 0.3785 0.5653 0.5653 0.6499
0.5912 0.5912 0.1549 0.4029 0.4029 0.3231 0.3231 0.4501 0.3950 0.3950
0.0968 0.0338 0.0684 0.0684 0.0557 0.0557 0.3682 0.2789 0.2789 0.1789
free energy = -0.242911312111E+04 energy without entropy= -0.242923445474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 62) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.4250420E-02 (-0.1207722E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
4.7747 3.0565 2.4415 1.7678 1.5574 1.5574 1.3522 1.3522 1.3313 0.9555
0.9555 0.9881 0.9881 0.4387 0.4387 0.5566 0.5566 0.2069 0.5076 0.5076
0.6399 0.4213 0.4213 0.5827 0.5827 0.5264 0.5264 0.0543 0.0543 0.0769
0.0769 0.0568 0.0568 0.0632 0.3285 0.3285 0.4548 0.3548 0.3548 0.3554
0.2212
free energy = -0.242911737153E+04 energy without entropy= -0.242922386184E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 63) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3199810E-03 (-0.2679839E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
5.2362 2.9831 2.4008 1.9857 1.5050 1.5050 1.5571 1.5571 1.1945 0.9157
0.9157 0.4965 0.8970 0.8970 0.6786 0.6786 0.2356 0.2356 0.6488 0.6488
0.5601 0.5601 0.6522 0.4115 0.4115 0.4632 0.4632 0.4847 0.0567 0.0567
0.0730 0.0730 0.0512 0.0512 0.3491 0.3491 0.3561 0.2617 0.2617 0.2257
0.2496 0.2496
free energy = -0.242911769151E+04 energy without entropy= -0.242922459060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 64) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.6116750E-03 (-0.3159977E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
5.0107 2.9834 2.3743 1.8467 1.5190 1.5190 1.5537 1.5537 1.2647 0.5279
0.8187 0.8187 0.7761 0.7761 0.8957 0.8957 0.2831 0.2021 0.5710 0.5710
0.6499 0.6499 0.6552 0.3343 0.3343 0.3978 0.3978 0.0734 0.0291 0.0763
0.0763 0.0496 0.0496 0.4288 0.4288 0.4832 0.3536 0.3536 0.1956 0.3787
0.3222 0.3222 0.3208
free energy = -0.242911707984E+04 energy without entropy= -0.242922621217E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 65) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.7722686E-03 (-0.1883013E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
4.7898 2.9579 2.3716 1.7488 1.5680 1.5680 1.5933 1.5933 1.3087 0.5144
0.8421 0.8421 0.7779 0.7779 0.8795 0.8795 0.3094 0.5803 0.5803 0.1830
0.3493 0.3493 0.6592 0.6259 0.6259 0.4316 0.4316 0.0701 0.0315 0.0850
0.0850 0.0474 0.0474 0.4425 0.4425 0.3431 0.3431 0.4572 0.3093 0.3093
0.2185 0.3788 0.3212 0.3212
free energy = -0.242911785211E+04 energy without entropy= -0.242922511272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 66) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4471623E-03 (-0.1325132E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.7061 2.7061 2.3308 1.8421 1.5363 1.0104 1.0104 1.0530 1.0530 0.9302
0.9302 0.4921 0.4921 0.4320 0.7359 0.7359 0.6710 0.6710 0.5265 0.5265
0.5216 0.5216 0.4569 0.4569 0.4092 0.3875 0.3875 0.3115 0.3115 0.2312
0.2312 0.0779 0.0779 0.0566 0.0566 0.0315 0.0509 0.1625 0.2436 0.2436
free energy = -0.242911829927E+04 energy without entropy= -0.242922463875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 67) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.1595021E-02 (-0.6354396E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0227662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.8696 2.6256 2.6256 1.4748 1.4748 1.6716 1.6716 1.1606 1.1606 0.6908
0.6908 0.9109 0.9109 0.8134 0.8134 0.4307 0.3440 0.7398 0.5376 0.5376
0.5394 0.5394 0.3742 0.3742 0.0875 0.0617 0.0617 0.1125 0.1125 0.3882
0.3882 0.0333 0.0515 0.2402 0.2402 0.3715 0.2715 0.2715 0.2257 0.2257
0.2952
free energy = -0.242911989429E+04 energy without entropy= -0.242922349781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 68) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3279810E-02 (-0.6598454E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7454
3.2681 3.2681 2.3396 1.7541 1.7541 1.5829 1.5829 1.2432 1.2432 0.8816
0.8816 0.4309 0.7721 0.7721 0.8972 0.8972 0.7712 0.2025 0.1863 0.1863
0.4109 0.4109 0.5397 0.5397 0.3158 0.3158 0.4446 0.4446 0.3875 0.3875
0.3903 0.3903 0.0627 0.0528 0.0528 0.0407 0.0407 0.2443 0.2443 0.1887
0.2426 0.2426
free energy = -0.242912317410E+04 energy without entropy= -0.242922073040E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 69) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.3415927E-02 (-0.1446375E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
3.2567 3.2567 2.1842 1.7841 1.7841 1.5499 1.5499 1.2573 1.2573 0.9729
0.9729 0.4493 0.9367 0.9367 0.7754 0.7754 0.7705 0.2103 0.1894 0.1894
0.5363 0.5363 0.3286 0.3286 0.3767 0.3767 0.4040 0.4040 0.4409 0.4409
0.3639 0.3639 0.3015 0.3015 0.0589 0.0589 0.0448 0.0393 0.0393 0.1631
0.1631 0.2324 0.2324
free energy = -0.242912659002E+04 energy without entropy= -0.242921922395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 70) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5377637E-03 (-0.1405270E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
3.2887 3.2887 2.0258 2.0258 1.6423 1.5285 1.5285 1.2585 1.2585 1.0059
1.0059 0.9604 0.9604 0.7812 0.7812 0.3972 0.3972 0.7705 0.5305 0.5305
0.3288 0.3288 0.1400 0.1400 0.3915 0.3915 0.4422 0.4422 0.3917 0.3917
0.0604 0.0604 0.1808 0.1808 0.3316 0.3316 0.3086 0.3086 0.0496 0.0784
0.0784 0.1137 0.2184 0.2184
free energy = -0.242912712779E+04 energy without entropy= -0.242921934807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 71) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.1611294E-03 (-0.2454915E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.8964 2.7032 2.7032 1.8392 1.7126 1.7126 0.9722 0.9848 0.9848 0.9508
0.7805 0.7805 0.8114 0.6194 0.6194 0.4019 0.4019 0.2504 0.2504 0.6069
0.3739 0.3739 0.4785 0.4785 0.0808 0.2769 0.2769 0.0381 0.0349 0.0349
0.0719 0.0719 0.3505 0.3505 0.3567 0.3567 0.3078 0.3078 0.1362 0.1859
free energy = -0.242912728892E+04 energy without entropy= -0.242921923632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 72) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6671870E-02 (-0.7118886E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
6.2475 2.3867 2.3001 2.3001 1.7302 1.0441 1.0441 1.2126 1.2126 0.5977
1.0469 0.7204 0.7204 0.4435 0.4435 0.7987 0.2330 0.2330 0.6403 0.6403
0.5879 0.3895 0.3895 0.4936 0.4936 0.0907 0.2817 0.2817 0.0229 0.0348
0.0348 0.0697 0.0697 0.3657 0.3657 0.1257 0.3173 0.3173 0.3082 0.3082
0.1892
free energy = -0.242913396079E+04 energy without entropy= -0.242922084794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 73) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.4826467E-02 (-0.2625963E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
5.5378 2.3667 2.2683 2.2683 1.6947 1.4519 1.4519 1.0592 1.0592 0.6263
1.0290 0.5361 0.5361 0.8511 0.6805 0.6805 0.6341 0.6341 0.2235 0.2235
0.4160 0.4160 0.5319 0.4825 0.4825 0.3913 0.3913 0.2613 0.2613 0.0842
0.3993 0.3128 0.3128 0.3298 0.0314 0.0314 0.0489 0.0489 0.0769 0.1110
0.1858 0.1858
free energy = -0.242913878725E+04 energy without entropy= -0.242922344000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 74) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.9350165E-03 (-0.1325121E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
5.4939 2.3695 2.1619 2.1619 1.5755 1.4652 1.4652 1.0788 1.0788 0.5821
1.0848 0.8939 0.7183 0.7183 0.4925 0.4925 0.7098 0.7098 0.2428 0.2055
0.2055 0.4163 0.4163 0.4994 0.4494 0.4494 0.4634 0.2620 0.2620 0.3582
0.3582 0.3630 0.3630 0.0620 0.0435 0.0435 0.0456 0.0456 0.1174 0.1174
0.1914 0.1914 0.2691
free energy = -0.242913785224E+04 energy without entropy= -0.242922290851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 75) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.3499476E-03 (-0.3609124E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
5.2813 2.3706 2.1437 2.1437 1.5110 1.5110 1.5777 1.1293 1.1293 0.6400
0.9708 0.9708 0.5887 0.5887 0.7098 0.7098 0.6210 0.6210 0.2403 0.2403
0.5463 0.5463 0.1652 0.1652 0.2716 0.2716 0.4347 0.4347 0.4578 0.4578
0.3475 0.3475 0.4195 0.3352 0.3352 0.3444 0.0205 0.0810 0.0810 0.0302
0.0302 0.1370 0.2425 0.1827
free energy = -0.242913750229E+04 energy without entropy= -0.242922248853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 76) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.5657543E-03 (-0.1546297E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
3.4082 2.2786 2.2786 2.3075 1.5905 1.5905 1.7460 1.5833 0.6500 0.6500
0.7508 0.7508 0.4059 0.4059 0.6465 0.6465 0.1894 0.5130 0.5130 0.4960
0.4960 0.5196 0.3438 0.3438 0.1241 0.1241 0.4218 0.3688 0.3688 0.2024
0.2024 0.0251 0.0251 0.0634 0.0634 0.0373 0.2717 0.2717 0.1953 0.1953
free energy = -0.242913693654E+04 energy without entropy= -0.242922225344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 77) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1119837E-02 (-0.3496310E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
3.4740 2.2475 2.2475 2.5305 2.2986 1.6822 1.6822 1.4811 0.5299 0.5299
0.5860 0.5860 0.7211 0.7211 0.7473 0.7473 0.7152 0.5047 0.5047 0.1934
0.3520 0.3520 0.4502 0.4502 0.4304 0.4304 0.3489 0.3489 0.1185 0.1185
0.2819 0.2819 0.1999 0.1999 0.0276 0.0276 0.0673 0.0673 0.0396 0.1755
0.1755
free energy = -0.242913805637E+04 energy without entropy= -0.242922161802E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 78) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.6041426E-02 (-0.9166337E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
3.4418 2.5051 2.5051 2.3889 2.0934 1.6246 1.5001 1.5001 0.6368 0.6368
0.7946 0.7946 0.8446 0.7943 0.7943 0.4308 0.4308 0.5963 0.5963 0.5269
0.5269 0.4368 0.4368 0.3485 0.3485 0.1611 0.1402 0.1402 0.3697 0.3697
0.3726 0.2687 0.2687 0.1904 0.1904 0.1319 0.1319 0.0790 0.0790 0.0240
0.0240 0.0378
free energy = -0.242913201495E+04 energy without entropy= -0.242921830889E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 79) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1008140E-02 (-0.1045761E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
3.6534 2.4817 2.4817 2.2935 2.2935 1.6533 1.4454 1.4454 0.9756 0.8005
0.8005 0.6170 0.6170 0.7871 0.7871 0.5860 0.5860 0.3841 0.3841 0.5738
0.4543 0.4543 0.4739 0.3724 0.3724 0.1897 0.3707 0.3450 0.3450 0.1222
0.1222 0.2067 0.2067 0.2455 0.2455 0.0428 0.0428 0.0336 0.1181 0.1181
0.0461 0.1834 0.1834
free energy = -0.242913100681E+04 energy without entropy= -0.242921840506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 80) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2137967E-06 (-0.1975741E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
3.6899 2.4938 2.4938 2.3495 2.2002 1.7126 1.4663 1.4663 0.9763 0.6418
0.6418 0.7952 0.7952 0.7748 0.7748 0.5875 0.5875 0.3186 0.3186 0.5607
0.4523 0.4523 0.4926 0.4226 0.4226 0.2963 0.2963 0.1578 0.1578 0.3695
0.3394 0.3394 0.2258 0.2258 0.1152 0.1152 0.0526 0.0280 0.0280 0.0383
0.2095 0.2095 0.1725 0.1725
free energy = -0.242913100702E+04 energy without entropy= -0.242921843891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 81) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.5963655E-03 (-0.2408132E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0241015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
3.7944 2.7753 2.7753 2.2050 2.2050 1.9335 1.3868 1.3868 1.2005 0.7270
0.7270 0.7650 0.7650 0.3133 0.3979 0.3979 0.6756 0.6756 0.4937 0.4937
0.5992 0.1680 0.1680 0.3495 0.3495 0.4279 0.4279 0.3441 0.3441 0.0432
0.0432 0.0621 0.0621 0.0100 0.0100 0.2153 0.2153 0.1160 0.3232 0.2659
free energy = -0.242913160339E+04 energy without entropy= -0.242921861547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 82) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.3852275E-02 (-0.3382078E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
3.7199 3.0497 2.7306 2.1445 2.1445 2.1158 1.5215 1.5215 1.4038 0.9047
0.9047 0.6989 0.6989 0.7329 0.7329 0.6326 0.6326 0.3821 0.3821 0.4719
0.4719 0.2862 0.3459 0.3459 0.4152 0.4152 0.3990 0.3990 0.1704 0.1704
0.2085 0.2085 0.0432 0.0432 0.0045 0.0121 0.0623 0.0623 0.1206 0.3248
0.2625
free energy = -0.242913545566E+04 energy without entropy= -0.242922012338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 83) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2011495E-03 (-0.5489704E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
3.2687 3.2687 2.6254 2.2603 2.1104 2.1104 1.6740 1.6740 1.3391 1.1491
1.1491 0.6420 0.6420 0.7374 0.7374 0.6973 0.3890 0.3890 0.4704 0.4704
0.2286 0.2286 0.4964 0.4964 0.4684 0.4684 0.3512 0.3512 0.3759 0.3759
0.3247 0.2226 0.2226 0.1907 0.1907 0.0550 0.0550 0.0716 0.0034 0.0138
0.0652 0.0652
free energy = -0.242913565681E+04 energy without entropy= -0.242922001000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 84) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.6085907E-03 (-0.8709841E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0243392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
3.6100 3.6100 2.5406 2.2663 2.1211 2.1211 1.5500 1.4882 1.4882 1.2282
1.2282 0.7043 0.7043 0.7095 0.7095 0.6914 0.6914 0.6991 0.4586 0.4586
0.2971 0.5696 0.4424 0.4424 0.4576 0.4576 0.3319 0.3319 0.3543 0.3543
0.1281 0.3251 0.0837 0.0837 0.2121 0.2121 0.0379 0.0022 0.0137 0.0658
0.0658 0.2099 0.1431
free energy = -0.242913626540E+04 energy without entropy= -0.242922026687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 85) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) : 0.3014329E-02 (-0.1384250E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
4.1784 4.1784 2.4892 2.3075 2.1368 1.8599 1.8599 1.5209 1.5209 1.4245
1.4245 0.7844 0.7844 0.8478 0.8478 0.7519 0.3080 0.4730 0.4730 0.6800
0.5896 0.5896 0.4538 0.4538 0.4939 0.4939 0.1343 0.4440 0.3377 0.3377
0.3589 0.3589 0.0904 0.0904 0.3292 0.2115 0.2115 0.2440 0.0363 0.0748
0.0748 0.0002 0.0182 0.1089
free energy = -0.242913325107E+04 energy without entropy= -0.242921842172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 86) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.5368344E-02 (-0.1054170E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0249693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
2.8500 2.8500 2.4219 2.3779 2.0377 2.0377 1.4844 1.4844 1.2833 1.2833
1.2212 1.0394 0.7917 0.7917 0.4913 0.8444 0.6732 0.5600 0.5600 0.4482
0.4482 0.2705 0.2705 0.4761 0.3902 0.3902 0.3668 0.3279 0.3279 0.2923
0.2923 0.1081 0.1081 0.1580 0.0659 0.0659 0.0797 0.0385 0.0385 0.0362
free energy = -0.242912788273E+04 energy without entropy= -0.242921629623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 87) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.3455817E-02 (-0.4650940E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
3.1845 3.1845 2.4258 2.4258 2.0205 2.0205 1.5967 1.5967 1.3644 1.3644
1.1803 0.4892 1.0239 0.7187 0.7187 0.6570 0.6570 0.8064 0.6813 0.2437
0.2437 0.5263 0.4910 0.4910 0.3007 0.3007 0.3810 0.3810 0.3980 0.3113
0.3113 0.3244 0.0850 0.0850 0.0647 0.0647 0.0419 0.0419 0.1344 0.1169
0.0560
free energy = -0.242913133854E+04 energy without entropy= -0.242921718396E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 88) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2372460E-03 (-0.3752309E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
3.0316 3.0316 2.5626 2.3609 2.0207 2.0207 1.5771 1.5771 1.3437 1.3437
1.1477 0.7293 0.7293 0.7833 0.7833 0.9597 0.3721 0.8256 0.4123 0.4123
0.6700 0.5633 0.4027 0.4027 0.4752 0.4752 0.3831 0.3831 0.4208 0.3443
0.3443 0.3244 0.2311 0.1344 0.1344 0.0632 0.0632 0.0700 0.0700 0.0331
0.0331 0.0387
free energy = -0.242913157579E+04 energy without entropy= -0.242921711727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 89) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1021669E-02 (-0.1989425E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0246927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
3.1178 3.1178 2.5584 2.3611 1.8279 1.8279 2.0107 2.0107 1.3873 1.3873
1.1132 1.1132 1.0972 1.0427 0.7157 0.7157 0.2623 0.2623 0.7537 0.5480
0.5480 0.6786 0.2704 0.2704 0.1318 0.4202 0.4202 0.5530 0.4502 0.4502
0.4186 0.4186 0.2915 0.2915 0.2771 0.2771 0.0720 0.0720 0.1138 0.1138
0.0359 0.0359 0.0312
free energy = -0.242913055412E+04 energy without entropy= -0.242921665104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 90) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1613467E-03 (-0.1702897E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
3.2226 3.2226 2.5924 2.3616 1.8763 1.8763 2.0712 1.7042 1.7042 1.7040
1.1651 1.1651 1.0942 0.9624 0.9624 0.7148 0.7148 0.2809 0.5803 0.5803
0.3326 0.3326 0.6380 0.5665 0.4291 0.4291 0.4774 0.4774 0.4466 0.3487
0.3487 0.3576 0.3576 0.1439 0.1439 0.2622 0.2622 0.0689 0.0689 0.1156
0.1156 0.0377 0.0377 0.0241
free energy = -0.242913071547E+04 energy without entropy= -0.242921669502E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 91) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2099536E-02 (-0.6486205E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0240690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
3.6778 3.6778 2.5214 2.2376 2.0036 2.0036 1.8659 1.4231 1.4231 1.4271
1.1100 1.1100 0.6443 0.6443 1.0027 0.3081 0.7765 0.7765 0.7598 0.5401
0.5401 0.6096 0.2980 0.2980 0.4078 0.4078 0.4494 0.4494 0.1056 0.0472
0.0472 0.0511 0.0511 0.0166 0.1683 0.1683 0.3198 0.3198 0.2559 0.2559
free energy = -0.242913281501E+04 energy without entropy= -0.242921761407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 92) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.3710796E-02 (-0.1446066E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0242486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
3.4735 3.4735 2.3775 2.3360 2.0096 2.0096 1.9371 1.3729 1.3729 1.5566
0.9335 0.9335 1.1847 1.1847 0.9943 0.8248 0.8248 0.2592 0.7342 0.4721
0.4721 0.5093 0.5093 0.5346 0.5346 0.4567 0.4567 0.3129 0.3129 0.1063
0.1063 0.0265 0.0541 0.0541 0.0231 0.1437 0.1437 0.3045 0.3045 0.2582
0.2582
free energy = -0.242912910421E+04 energy without entropy= -0.242921627797E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 93) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.1566634E-02 (-0.1985791E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0241747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
3.3798 3.3798 2.6142 2.3470 2.3470 2.0008 1.7307 1.7307 1.3416 1.3416
1.4468 0.4955 1.0078 1.0078 1.0263 1.0263 0.6079 0.6079 0.7226 0.5644
0.5644 0.6119 0.6119 0.5844 0.4368 0.4368 0.3234 0.3234 0.4361 0.4361
0.0812 0.0812 0.0239 0.0560 0.0560 0.0298 0.3409 0.3409 0.1347 0.2500
0.2500 0.2034
free energy = -0.242913067084E+04 energy without entropy= -0.242921674504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 94) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1325411E-02 (-0.5078067E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0242776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
3.5345 3.5345 2.9214 2.2959 2.2959 2.1636 1.7480 1.7480 1.6984 1.6984
0.6965 0.6965 1.0582 1.0582 1.1168 0.9797 0.9797 0.3633 0.7295 0.7295
0.7122 0.5451 0.5451 0.4580 0.4580 0.3110 0.3110 0.5902 0.5220 0.4241
0.4241 0.0891 0.0891 0.0283 0.0508 0.0508 0.0360 0.0791 0.3117 0.3117
0.2672 0.2672 0.2492
free energy = -0.242912934543E+04 energy without entropy= -0.242921631079E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 95) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.1689444E-02 (-0.2299910E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0243457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
3.2639 3.2639 2.7792 2.2842 2.2842 2.1791 1.7507 1.7507 1.6631 1.6631
0.7667 0.7667 1.1331 1.0411 1.0411 1.0075 1.0075 0.3552 0.7764 0.7764
0.7057 0.6096 0.6096 0.5203 0.5203 0.5850 0.5242 0.4178 0.4178 0.3099
0.3099 0.1358 0.1358 0.0767 0.0767 0.0657 0.0657 0.0331 0.0172 0.3669
0.3669 0.2501 0.2501 0.2871
free energy = -0.242912765599E+04 energy without entropy= -0.242921602848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 96) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.1198226E-02 (-0.3129634E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
2.5556 2.5556 1.4292 2.5531 2.3943 2.3052 1.9675 1.9675 1.5901 1.2044
1.2044 1.0975 0.5385 0.5385 0.8997 0.8997 0.7392 0.7392 0.8204 0.8204
0.6488 0.6488 0.4777 0.4777 0.5189 0.5189 0.0478 0.0478 0.1193 0.1193
0.1363 0.1363 0.0282 0.0795 0.3173 0.3173 0.4092 0.4092 0.3299 0.3299
free energy = -0.242912645776E+04 energy without entropy= -0.242921603729E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 97) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) : 0.4010898E-03 (-0.2685068E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
2.0923 2.4451 2.4451 2.5653 2.3847 2.3847 2.1027 1.8806 1.4876 1.4876
1.0850 1.0850 0.9227 0.9227 0.8679 0.8679 0.5183 0.5183 0.7519 0.7519
0.7177 0.7177 0.4856 0.4856 0.5426 0.5426 0.0520 0.0520 0.0028 0.1513
0.1513 0.1176 0.1176 0.0784 0.5637 0.3080 0.3080 0.3757 0.3757 0.3603
0.3603
free energy = -0.242912605667E+04 energy without entropy= -0.242921636758E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 98) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.3414692E-02 (-0.3935619E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
1.8970 2.6238 2.6238 2.4890 2.3056 2.3056 2.1151 2.0269 1.7581 1.4737
1.2175 1.2175 0.9292 0.9292 0.9550 0.9550 0.5979 0.5979 0.6618 0.6618
0.6813 0.6813 0.4944 0.4944 0.5689 0.5689 0.4977 0.4977 0.0542 0.0542
0.0079 0.1111 0.1111 0.1701 0.1701 0.0815 0.4435 0.4435 0.3094 0.3094
0.3093 0.3093
free energy = -0.242912947136E+04 energy without entropy= -0.242921652610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 99) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8103128E-03 (-0.7626658E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
1.8482 2.6301 2.6301 2.4603 2.4603 2.2980 2.0171 2.0171 1.8107 1.5254
0.9185 0.9185 1.2576 1.2576 0.8709 0.8709 0.9254 0.9019 0.6321 0.6321
0.7242 0.7242 0.6465 0.6465 0.6422 0.3476 0.3476 0.2180 0.2180 0.0485
0.0485 0.0092 0.0950 0.0950 0.4606 0.4606 0.1042 0.4035 0.4035 0.4782
0.2285 0.2761 0.2761
free energy = -0.242913028168E+04 energy without entropy= -0.242921681675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 100) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3857708E-03 (-0.1115406E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
2.1338 2.6310 2.6310 2.4947 2.4947 2.2797 2.0531 1.9026 1.9026 1.4744
1.0280 1.0280 1.2464 1.2464 1.0189 0.9073 0.9073 0.6127 0.6127 0.6654
0.6654 0.7789 0.7789 0.7046 0.3807 0.3807 0.0586 0.0586 0.0167 0.1863
0.1863 0.1018 0.1018 0.0924 0.5748 0.5748 0.4817 0.4817 0.2831 0.2831
0.3686 0.3686 0.4629 0.3400
free energy = -0.242913066745E+04 energy without entropy= -0.242921698536E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 101) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.6434951E-03 (-0.2562820E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0240570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
1.9092 2.5861 2.5861 2.6148 2.4418 2.4418 2.2774 1.7690 1.7690 1.4114
1.4114 1.3450 1.3450 1.1401 1.1401 0.7820 0.7820 0.8077 0.8077 0.6048
0.6048 0.6868 0.6868 0.0765 0.0569 0.0569 0.3277 0.3277 0.5381 0.5381
0.3658 0.3658 0.1240 0.1845 0.1845 0.6000 0.2882 0.2882 0.5027 0.4203
free energy = -0.242913131094E+04 energy without entropy= -0.242921725774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 102) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.1784510E-01 (-0.7009030E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0247269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
2.6993 2.6993 1.2115 2.5797 2.4760 2.4760 2.2728 1.9816 1.6744 1.6744
1.3778 1.3778 0.8940 0.8940 1.2862 1.1885 1.1885 0.8641 0.8641 0.5966
0.5966 0.7149 0.7149 0.0809 0.0647 0.0647 0.3216 0.3216 0.0583 0.6233
0.6233 0.1298 0.3685 0.3685 0.4997 0.4997 0.2715 0.2715 0.2878 0.4095
0.4438
free energy = -0.242911346584E+04 energy without entropy= -0.242923524481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 103) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3294201E-02 (-0.2056582E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0234203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
1.3188 2.4785 2.4785 2.5429 2.5429 2.4063 2.1980 1.8138 1.8138 1.7157
1.3870 1.3870 1.0160 1.0160 1.2710 1.1281 1.1281 0.7264 0.7264 0.8356
0.8356 0.6991 0.6991 0.3734 0.3734 0.5332 0.5332 0.0494 0.0486 0.0486
0.6139 0.6139 0.3966 0.3966 0.1050 0.1050 0.2390 0.2390 0.3737 0.3737
0.2908 0.3598
free energy = -0.242911017164E+04 energy without entropy= -0.242924919978E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 104) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1907488E-02 (-0.2814315E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
1.4832 2.4749 2.4749 2.5969 2.4681 2.3971 2.2506 1.8278 1.8278 1.6561
1.3769 1.3769 1.2181 1.2181 1.2382 1.2382 0.7221 0.7221 0.8348 0.8348
0.8506 0.6625 0.6625 0.6955 0.4291 0.4291 0.6244 0.5042 0.5042 0.0690
0.0326 0.0915 0.0915 0.3862 0.3862 0.0457 0.2340 0.2340 0.1561 0.3830
0.3830 0.2916 0.3278
free energy = -0.242910826415E+04 energy without entropy= -0.242925637104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 105) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1871345E-02 (-0.2032081E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
2.4404 2.4404 2.6028 2.4940 2.3062 2.3062 0.9518 1.8436 1.8436 1.7568
1.3332 1.3332 1.2322 1.2322 1.2241 1.2241 0.9106 0.9106 0.6968 0.6968
0.6963 0.6963 0.2379 0.2379 0.7075 0.7075 0.4484 0.4484 0.6233 0.0635
0.0635 0.5009 0.5009 0.0419 0.3600 0.3600 0.1586 0.1586 0.3075 0.3075
0.2135 0.3872 0.3872 0.3179
free energy = -0.242911013550E+04 energy without entropy= -0.242924960601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 106) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.3574229E-02 (-0.4282839E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.7385 2.7385 2.5310 2.5310 2.4067 2.4067 2.0533 1.8086 1.8086 1.5392
1.5392 0.7370 1.3034 0.9835 0.9835 1.0341 0.7552 0.7552 0.8371 0.7111
0.7111 0.6706 0.6706 0.5158 0.5158 0.4281 0.4281 0.1823 0.1823 0.0789
0.0104 0.0104 0.6033 0.4221 0.4221 0.2672 0.2672 0.2014 0.2822 0.3888
free energy = -0.242911370973E+04 energy without entropy= -0.242923742042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 107) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7220583E-02 (-0.9648019E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
3.4031 2.3003 2.3003 2.5579 2.5579 2.3844 2.3844 2.0575 1.6458 1.6458
1.5991 1.5991 1.2857 1.2857 0.9065 0.9065 0.8392 0.8392 0.6902 0.6902
0.0767 0.3916 0.3916 0.0167 0.0066 0.1878 0.1878 0.4745 0.4745 0.5922
0.5922 0.2507 0.2507 0.2537 0.2537 0.7407 0.4026 0.4026 0.6284 0.6284
0.5974
free energy = -0.242912093031E+04 energy without entropy= -0.242921739393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 108) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.1696663E-01 (-0.1760936E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0238006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
3.2083 2.7216 2.7216 2.3274 2.3274 2.3435 2.3435 2.1716 1.6315 1.6315
1.6102 1.6102 1.2849 1.2849 0.7064 0.7064 0.9001 0.9001 0.8165 0.8165
0.7426 0.7426 0.0845 0.1591 0.1591 0.0140 0.0055 0.5388 0.5388 0.4785
0.4785 0.7201 0.6581 0.6581 0.2540 0.2540 0.2188 0.2188 0.4024 0.4024
0.3072 0.5979
free energy = -0.242913789694E+04 energy without entropy= -0.242922028576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 109) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1529201E-01 (-0.3429110E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0242219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.7076 2.7076 1.5531 1.5531 2.3083 2.3083 2.3994 2.2500 2.2500 1.5894
1.5894 1.5302 1.4956 1.4956 1.2499 0.9734 0.9734 0.8453 0.8453 0.4105
0.4105 0.1240 0.6971 0.6971 0.7272 0.5665 0.5665 0.6452 0.6452 0.4825
0.4825 0.0117 0.0025 0.0645 0.0645 0.5542 0.1938 0.3795 0.3795 0.2957
0.2957 0.2798 0.2798
free energy = -0.242915318894E+04 energy without entropy= -0.242923371271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 110) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.8289056E-03 (-0.8792638E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0243210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
2.7294 2.7294 1.4819 1.4819 2.3234 2.3234 2.4275 2.4275 2.1272 1.5331
1.5331 1.5808 1.5808 1.5896 1.2362 0.9712 0.9712 0.4406 0.4406 0.8485
0.8485 0.7028 0.7028 0.1043 0.7309 0.5740 0.5740 0.4887 0.4887 0.6396
0.6396 0.0143 0.0012 0.0028 0.0700 0.0700 0.5343 0.2801 0.2801 0.4313
0.2507 0.3789 0.3057 0.3057
free energy = -0.242915401785E+04 energy without entropy= -0.242923454061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 111) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1933106E-02 (-0.5974790E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0243983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
1.2786 2.6034 2.6034 2.4714 2.4714 2.3998 2.3528 1.8606 1.8606 1.7935
0.6901 1.4288 1.4288 1.0174 1.0174 1.0179 0.8936 0.8936 0.7214 0.7214
0.7516 0.7516 0.7058 0.5786 0.5786 0.5564 0.4419 0.4419 0.4168 0.4168
0.1914 0.1914 0.0772 0.4038 0.3336 0.2393 0.0569 0.0569 0.0019 0.0010
free energy = -0.242915208474E+04 energy without entropy= -0.242923277151E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 112) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.2715599E-01 (-0.1034165E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0256002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.4759 2.4759 2.6035 2.5337 2.5337 2.2980 0.9948 0.9948 1.8874 1.8874
1.6963 1.4868 1.4868 1.0124 1.0124 1.0391 0.9190 0.9190 0.7261 0.7261
0.7525 0.7525 0.5672 0.5672 0.6772 0.6772 0.4550 0.4550 0.5397 0.4007
0.4007 0.2112 0.2112 0.0765 0.3925 0.3475 0.1297 0.0564 0.0564 0.0052
0.0005
free energy = -0.242912492875E+04 energy without entropy= -0.242921424708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 113) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.9922659E-03 (-0.2203091E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0240912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
2.6730 2.5216 2.5216 2.4895 2.4895 2.2791 1.0895 1.8959 1.8959 0.8776
1.5869 1.5869 1.4422 1.1898 1.0004 1.0004 0.9738 0.8704 0.8704 0.7041
0.7041 0.7506 0.7506 0.6396 0.6396 0.4612 0.4612 0.5363 0.5363 0.5919
0.4072 0.4072 0.2029 0.2029 0.0754 0.3920 0.3273 0.1741 0.0537 0.0537
0.0049 0.0005
free energy = -0.242912393649E+04 energy without entropy= -0.242921644101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 114) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.4519344E-02 (-0.1488136E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
2.3857 2.7230 2.6260 2.6260 2.3238 2.3238 2.3044 1.9319 1.9319 1.6157
1.6157 1.4255 1.1636 1.1636 1.0009 1.0009 0.9359 0.7201 0.7201 0.7890
0.7890 0.7613 0.7613 0.1054 0.6527 0.6527 0.5246 0.5246 0.1535 0.1535
0.0300 0.0041 0.0112 0.0112 0.5331 0.5331 0.0926 0.4883 0.3835 0.3835
0.2231 0.3530 0.3530
free energy = -0.242911941714E+04 energy without entropy= -0.242922073371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 115) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.9967549E-03 (-0.2117221E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0244563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.9462 2.7458 2.7458 2.5644 2.2997 2.2643 2.2643 2.0752 2.0752 1.6591
1.6591 1.3799 1.2228 1.2228 1.0242 1.0242 0.9325 0.8456 0.8456 0.7322
0.7322 0.2855 0.7165 0.7165 0.6508 0.6508 0.5454 0.5454 0.5606 0.5606
0.0853 0.5154 0.2079 0.2079 0.0517 0.0517 0.0044 0.0002 0.3923 0.3923
0.1409 0.3175 0.3175 0.2462
free energy = -0.242911842039E+04 energy without entropy= -0.242922275546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 116) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.3783056E-02 (-0.5224244E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0243506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
3.1798 2.6185 2.6185 1.4729 1.4729 2.1553 2.1553 2.0385 2.0385 1.8843
1.8843 2.0107 1.6040 1.0867 1.0867 0.9892 0.6244 0.6244 0.8769 0.0907
0.1551 0.1551 0.0006 0.0437 0.0437 0.7045 0.7045 0.4990 0.4990 0.5598
0.5598 0.1592 0.3073 0.3073 0.4020 0.4020 0.5542 0.2788 0.4297 0.4297
free energy = -0.242911463733E+04 energy without entropy= -0.242923118578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 117) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.2278170E-02 (-0.1851485E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
2.7838 2.7838 2.5404 2.2907 1.9084 1.9084 2.0298 2.0298 1.9262 1.9262
1.4639 1.4639 1.6682 1.0367 1.0367 0.9636 0.8769 0.2699 0.2699 0.7989
0.5886 0.5886 0.1279 0.1279 0.0685 0.0685 0.0005 0.6319 0.6319 0.5121
0.5121 0.6262 0.5529 0.3551 0.3551 0.4333 0.4333 0.4263 0.2587 0.2587
0.1934
free energy = -0.242911235916E+04 energy without entropy= -0.242923734714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 118) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3888578E-03 (-0.5645898E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.8019 2.8019 2.5602 2.0462 2.0462 2.2303 2.1059 1.9058 1.9058 1.6045
1.6045 1.2985 1.2985 1.3424 1.1180 1.1180 0.9358 0.7142 0.7142 0.4774
0.4774 0.7628 0.1184 0.1184 0.0005 0.0811 0.0811 0.2297 0.2297 0.3522
0.3522 0.5769 0.5769 0.4947 0.4947 0.4073 0.4073 0.2102 0.3075 0.4401
0.5801 0.6524
free energy = -0.242911274802E+04 energy without entropy= -0.242923654136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 119) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.1486501E-02 (-0.4578524E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.5262 2.5262 2.5758 2.0216 2.0216 2.2266 2.1387 1.5762 1.5762 1.9156
1.9156 1.3299 1.3299 1.6801 1.6801 1.1561 1.1561 1.0430 0.6483 0.6483
0.8834 0.1704 0.1704 0.0400 0.0400 0.0004 0.1199 0.1199 0.4161 0.4161
0.5031 0.5031 0.3267 0.3267 0.7394 0.6464 0.6464 0.5304 0.5304 0.5946
0.4009 0.4009 0.2381
free energy = -0.242911126152E+04 energy without entropy= -0.242924149096E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 120) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.6622852E-03 (-0.3273099E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
2.5584 2.5584 2.5773 2.2654 2.2654 1.9613 1.9613 2.1115 1.8421 1.8421
1.3758 1.3758 1.4478 1.4478 1.5510 1.1844 1.1844 1.0213 0.6417 0.6417
0.9069 0.1877 0.1877 0.0608 0.7399 0.6584 0.6584 0.0041 0.0003 0.5041
0.5041 0.4020 0.4020 0.1583 0.1583 0.3525 0.3525 0.5031 0.5031 0.5246
0.5084 0.4026 0.2082 0.2383
free energy = -0.242911059923E+04 energy without entropy= -0.242924381327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 121) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1238178E-03 (-0.1119310E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
2.4891 2.2178 2.2178 1.8654 1.8654 2.1794 2.1083 2.1083 1.5197 1.5197
1.8154 1.0253 1.0253 1.3265 1.3265 1.1428 0.6747 0.6747 0.4256 0.4256
0.7383 0.6906 0.6906 0.6073 0.6073 0.4292 0.4292 0.0713 0.0483 0.0483
0.0000 0.3939 0.3939 0.2189 0.2189 0.3009 0.3009 0.4370 0.3498 0.0538
free energy = -0.242911047541E+04 energy without entropy= -0.242924417501E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 122) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.6540144E-02 (-0.4772454E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
1.7902 1.7902 2.4784 2.2955 2.2042 2.2042 2.1865 1.9963 1.9963 1.8236
1.8236 1.4761 1.0076 1.0076 1.1137 1.1137 1.1650 0.6748 0.6748 0.4293
0.4293 0.7846 0.0840 0.6811 0.6811 0.6012 0.6012 0.0455 0.0455 0.0000
0.4272 0.4272 0.0608 0.2285 0.2285 0.2852 0.2852 0.3949 0.3949 0.4476
0.3378
free energy = -0.242911701556E+04 energy without entropy= -0.242922461644E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 123) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1111164E-03 (-0.1781389E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
2.5286 1.7171 1.7171 2.2446 2.2446 2.1841 2.1112 2.1112 1.8238 1.8238
1.7562 1.7562 1.4402 0.9754 0.9754 1.1600 1.0334 1.0334 0.5141 0.5141
0.6324 0.6324 0.7915 0.7915 0.0875 0.0403 0.0403 0.0000 0.3990 0.3990
0.0663 0.3121 0.3121 0.1983 0.1983 0.5690 0.5690 0.4352 0.4352 0.4927
0.3012 0.3481
free energy = -0.242911690444E+04 energy without entropy= -0.242922646335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 124) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.6831515E-03 (-0.2200805E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
1.8057 1.8057 2.4116 2.4116 2.1218 2.1218 2.1735 2.1735 1.7970 1.7970
1.8625 1.8625 1.4321 1.0397 1.0397 1.2430 0.9833 0.9833 0.4938 0.4938
0.7947 0.7947 0.6421 0.6421 0.5484 0.5484 0.0741 0.0380 0.0380 0.0001
0.5709 0.5709 0.0468 0.3754 0.3754 0.4632 0.4632 0.2152 0.2152 0.2665
0.2665 0.4315 0.3372
free energy = -0.242911758759E+04 energy without entropy= -0.242922491794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 125) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.5042021E-03 (-0.1229947E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
2.4617 2.3333 2.1185 2.1185 2.1760 2.1760 2.0039 1.8339 1.8339 1.6653
1.6653 1.7139 1.4217 1.0385 1.0385 1.2305 0.9744 0.9744 0.7519 0.7519
0.5361 0.5361 0.6704 0.6704 0.7829 0.7829 0.1098 0.0000 0.0352 0.0352
0.3776 0.3776 0.1845 0.1845 0.2851 0.2851 0.5709 0.5709 0.4695 0.4695
0.4305 0.3491 0.1843 0.2247
free energy = -0.242911809180E+04 energy without entropy= -0.242922392925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 126) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.1263607E-02 (-0.8274431E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
2.5410 2.5410 2.0500 2.0500 2.2960 2.2960 2.0954 1.5521 1.5521 1.8682
1.5300 1.5300 1.3233 1.3233 1.1175 1.1175 0.5308 0.5308 0.7425 0.7425
0.5924 0.5924 0.0643 0.0272 0.0272 0.0002 0.2645 0.2645 0.1607 0.1607
0.1491 0.5420 0.5420 0.6188 0.5771 0.4651 0.4651 0.4101 0.4101 0.2887
free energy = -0.242911682819E+04 energy without entropy= -0.242922698620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 127) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1009616E-03 (-0.8812149E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
2.7227 2.2961 2.2961 2.1721 2.1721 1.5370 1.5370 1.6384 1.6384 1.7678
1.7678 0.8854 0.8854 1.4940 1.3260 1.3260 1.0612 1.0612 0.7155 0.7155
0.4633 0.4633 0.0867 0.6855 0.6855 0.0566 0.0001 0.0084 0.1772 0.1772
0.2883 0.2883 0.5802 0.5802 0.4998 0.4998 0.1445 0.3909 0.3909 0.2668
0.3984
free energy = -0.242911692915E+04 energy without entropy= -0.242922710774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 128) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.1799127E-03 (-0.3151786E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
2.7334 2.3575 2.3575 2.1455 2.0100 1.8949 1.8949 1.4671 1.4671 1.5260
1.5260 1.0349 1.0349 1.4035 1.3738 1.3738 0.9596 0.9596 0.7723 0.7723
0.1235 0.3769 0.3769 0.6925 0.6925 0.3740 0.3740 0.5696 0.5696 0.6134
0.5550 0.0318 0.0222 0.0002 0.1778 0.1778 0.4018 0.3072 0.3072 0.2071
0.2560 0.2560
free energy = -0.242911710906E+04 energy without entropy= -0.242922672698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 129) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.2814145E-03 (-0.1659974E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0231970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
2.7535 2.3616 2.3616 1.8577 1.8577 2.2100 2.0211 2.0211 1.4297 1.4297
1.7735 1.1696 1.1696 1.4060 1.4060 1.3770 0.8758 0.8758 0.7932 0.7932
0.8207 0.8207 0.4140 0.4140 0.0767 0.0767 0.6227 0.6227 0.6397 0.6397
0.6127 0.3808 0.3808 0.0001 0.0210 0.1817 0.1817 0.3426 0.3426 0.1482
0.4097 0.2808 0.2922
free energy = -0.242911739048E+04 energy without entropy= -0.242922601821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 130) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.8043906E-03 (-0.8114143E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0232145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
2.7123 2.3769 2.3769 1.4604 1.4604 1.8976 1.8976 2.2174 2.0192 2.0192
1.7425 1.5465 1.3845 1.3845 1.1169 1.1169 0.8606 0.8606 0.4785 0.4785
0.8204 0.8204 0.8564 0.8564 0.0729 0.0729 0.7642 0.4318 0.4318 0.6434
0.6434 0.6064 0.6064 0.0002 0.0159 0.1763 0.1763 0.3281 0.3281 0.2705
0.2705 0.2780 0.4303 0.4303
free energy = -0.242911658609E+04 energy without entropy= -0.242922803377E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 131) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1089407E-02 (-0.8164298E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.0869 2.0869 2.4240 2.4240 2.1384 2.1384 1.7375 1.7375 1.7291 1.7291
1.6168 1.6168 0.7542 0.7542 1.1193 1.1193 1.0942 1.0259 0.8318 0.8318
0.6967 0.6967 0.6487 0.6487 0.5625 0.5625 0.0661 0.0661 0.4901 0.0003
0.3500 0.3500 0.0551 0.1488 0.1488 0.2147 0.2147 0.3525 0.3525 0.2490
free energy = -0.242911549668E+04 energy without entropy= -0.242923079054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 132) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.1846551E-02 (-0.1571576E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
2.4459 2.4459 2.4306 2.2804 1.2853 1.2853 1.9592 1.9592 1.7723 1.7723
1.7958 1.6337 1.6337 1.6414 1.6414 1.0519 1.0519 1.0089 0.9167 0.9167
0.6363 0.6363 0.7242 0.5229 0.5229 0.5710 0.5710 0.5272 0.0651 0.0651
0.0002 0.0637 0.0637 0.4079 0.4079 0.1088 0.2121 0.2121 0.2608 0.2608
0.2409
free energy = -0.242911365013E+04 energy without entropy= -0.242923665245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 133) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.6846433E-04 (-0.4776293E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
2.2719 2.2719 2.4564 2.3182 1.4891 1.4891 1.9993 1.9993 1.7684 1.7684
1.7350 1.6088 1.6088 1.6117 1.6117 1.0541 1.0541 1.0118 0.9227 0.9227
0.7240 0.6344 0.6344 0.5127 0.5127 0.1645 0.1645 0.5699 0.5699 0.5360
0.0332 0.0332 0.0003 0.4054 0.4054 0.2938 0.2938 0.2162 0.2162 0.0977
0.1541 0.2708
free energy = -0.242911358167E+04 energy without entropy= -0.242923710548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 134) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1337415E-02 (-0.2116245E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0228765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
2.3245 2.3245 2.3501 2.3501 1.6173 1.6173 1.9519 1.9519 1.9320 1.9320
1.6652 1.6652 1.5700 1.5700 1.5872 1.2636 1.2636 1.1642 0.9015 0.9015
0.5065 0.5065 0.6946 0.6946 0.7489 0.5215 0.5215 0.5866 0.5246 0.5246
0.0694 0.0439 0.0002 0.0246 0.0947 0.2498 0.2498 0.2038 0.2038 0.2892
0.2892 0.3515 0.3515
free energy = -0.242911491908E+04 energy without entropy= -0.242923304165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 135) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.8470095E-04 (-0.8475809E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.3421 2.3421 2.3282 2.3282 1.6591 1.6591 2.0063 2.0063 2.0391 1.7303
1.7303 1.8321 1.6095 1.6095 1.4190 1.2460 1.2460 0.9390 0.9390 0.9693
0.6462 0.6462 0.7159 0.7159 0.5617 0.5617 0.0865 0.0865 0.5932 0.5932
0.0196 0.0196 0.0002 0.4923 0.4495 0.4495 0.3790 0.3790 0.0956 0.2095
0.2095 0.2736 0.2736 0.2330
free energy = -0.242911483438E+04 energy without entropy= -0.242923328743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 136) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.5769003E-04 (-0.2243296E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0229508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.9345 2.9345 2.2188 2.2188 1.6517 1.6517 1.7893 1.7893 1.7582 1.7582
1.5286 1.5286 0.8907 0.8907 1.2519 1.2519 1.2119 0.9109 0.9109 0.5930
0.5930 0.7327 0.7327 0.7517 0.1667 0.1667 0.0349 0.0349 0.0002 0.2721
0.2721 0.1270 0.1739 0.1739 0.4160 0.4160 0.5494 0.3128 0.4233 0.4142
free energy = -0.242911489207E+04 energy without entropy= -0.242923318339E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 137) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1521759E-02 (-0.3411874E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
3.0637 3.0637 2.3119 2.3119 2.0260 2.0260 1.7610 1.7610 1.3759 1.3759
1.5518 1.5518 1.0837 1.0837 1.2995 1.2358 1.2358 0.4820 0.4820 0.9949
0.9949 0.7530 0.7530 0.5837 0.5837 0.1067 0.0349 0.0349 0.0002 0.0901
0.2683 0.2683 0.2203 0.2203 0.3324 0.3324 0.5458 0.5458 0.5447 0.4362
0.3643
free energy = -0.242911641383E+04 energy without entropy= -0.242922881920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 138) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.5495408E-03 (-0.4872675E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
3.1153 3.1153 2.3689 2.3689 2.0011 2.0011 1.8958 1.8958 1.3059 1.3059
1.4897 1.4897 1.5360 1.5360 1.4883 1.3168 1.1736 0.9592 0.9016 0.9016
0.6497 0.6497 0.7108 0.7108 0.7235 0.0990 0.0990 0.3604 0.3604 0.5329
0.5329 0.0625 0.0625 0.0002 0.1305 0.1305 0.2358 0.2358 0.4182 0.4182
0.4545 0.3443
free energy = -0.242911586429E+04 energy without entropy= -0.242923042471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 139) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1262623E-02 (-0.3712075E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
3.3681 3.3681 2.4000 2.4000 2.3246 2.3246 1.1502 1.1502 1.8777 1.8777
1.4731 1.4731 1.6152 1.5077 1.5077 1.4876 1.1660 1.1660 1.2003 1.0865
0.8045 0.8045 0.1359 0.5708 0.5708 0.7259 0.1011 0.1011 0.0353 0.0001
0.5742 0.5742 0.0779 0.2985 0.2985 0.2126 0.2126 0.2989 0.2989 0.4827
0.4827 0.4165 0.4165
free energy = -0.242911712691E+04 energy without entropy= -0.242922740402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 140) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4642321E-03 (-0.2896279E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
3.3294 3.3294 2.3178 2.3178 2.0886 2.0886 2.2091 1.6568 1.6568 1.1426
1.1426 1.8006 1.5941 1.5941 1.6168 1.4885 1.0898 1.0898 1.2118 1.1526
0.2289 0.8486 0.8486 0.1316 0.5840 0.5840 0.6547 0.6547 0.6751 0.0622
0.0622 0.4524 0.4524 0.0001 0.3305 0.3305 0.0513 0.1869 0.1869 0.2458
0.2458 0.5160 0.3255 0.4088
free energy = -0.242911759114E+04 energy without entropy= -0.242922720686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 141) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8427915E-03 (-0.6375817E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
2.8915 2.8915 2.6729 2.6729 2.2389 2.2389 1.9079 1.8636 1.5235 1.5235
1.6032 1.5686 1.2117 1.2117 1.1756 1.0630 1.0630 0.9195 0.9195 0.6086
0.6086 0.7132 0.1247 0.5870 0.5870 0.5266 0.5266 0.2542 0.2542 0.4457
0.4457 0.2488 0.2488 0.0281 0.0001 0.0169 0.1033 0.3288 0.3608 0.1943
free energy = -0.242911843393E+04 energy without entropy= -0.242922548111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 142) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2580725E-03 (-0.1134914E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
3.2924 3.2924 2.8993 2.5868 2.1626 2.1626 1.9954 1.8556 1.5020 1.5020
1.6283 1.6283 1.2494 1.2494 0.9274 0.9274 1.0764 1.0764 0.6574 0.6574
0.9446 0.1534 0.2796 0.2796 0.6497 0.6497 0.5297 0.5297 0.5648 0.4056
0.4056 0.4621 0.2594 0.2594 0.0201 0.0002 0.0150 0.3277 0.1065 0.1908
0.1908
free energy = -0.242911869201E+04 energy without entropy= -0.242922493762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 143) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.6055633E-03 (-0.5563091E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0228752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
3.2278 3.2278 3.0494 2.5384 2.1755 2.1755 2.0398 1.8401 1.5119 1.5119
1.6111 1.6111 1.2229 1.2229 1.1118 1.1118 0.9278 0.9278 0.9375 0.6698
0.6698 0.1648 0.4766 0.4766 0.2412 0.2412 0.6373 0.6373 0.5920 0.5172
0.5172 0.4128 0.4128 0.0193 0.0002 0.0256 0.1878 0.1878 0.1077 0.3775
0.3556 0.2211
free energy = -0.242911929757E+04 energy without entropy= -0.242922383975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 144) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1820242E-03 (-0.3248545E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
3.2234 3.2234 3.0230 2.5562 2.1518 2.1518 2.1048 1.9983 1.4729 1.4729
1.5288 1.5288 1.1348 1.1348 1.0593 1.0593 1.0798 1.0798 0.8820 0.8820
0.5765 0.5765 0.5923 0.5923 0.5969 0.5969 0.5997 0.5997 0.1278 0.1278
0.4243 0.4243 0.1637 0.1637 0.0513 0.0085 0.0003 0.2516 0.2516 0.3953
0.3169 0.1169 0.1893
free energy = -0.242911911555E+04 energy without entropy= -0.242922413035E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 145) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.2607761E-03 (-0.9695405E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0229552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
3.3537 2.7480 2.7480 2.5229 2.1086 2.1086 2.0765 2.0052 1.8342 1.8342
1.3252 1.3252 1.4802 1.4802 1.3634 1.3634 1.0779 1.0779 0.8253 0.8253
0.9672 0.6473 0.6473 0.7642 0.5432 0.5432 0.2402 0.2402 0.1397 0.5961
0.5961 0.5324 0.5324 0.4119 0.4119 0.0189 0.0001 0.0282 0.2129 0.2129
0.1086 0.3474 0.3474 0.2133
free energy = -0.242911885477E+04 energy without entropy= -0.242922454837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 146) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.8497425E-03 (-0.2975111E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
3.1609 3.1609 2.9205 2.9205 2.4547 2.1810 2.1810 2.0254 1.4981 1.4981
1.4143 1.4143 1.0401 1.0401 0.5862 0.5862 0.1515 0.2300 0.2300 0.5417
0.5417 0.9850 0.8996 0.8996 0.0064 0.0009 0.0157 0.1895 0.1895 0.8855
0.5501 0.5501 0.7191 0.7191 0.1768 0.2576 0.4713 0.4713 0.7210 0.5750
free energy = -0.242911800503E+04 energy without entropy= -0.242922604475E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 147) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.5639809E-02 (-0.3092421E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
3.1827 3.1827 2.8307 2.8307 2.4623 2.3376 2.3376 2.0914 1.6599 1.5161
1.5161 1.1977 1.1977 0.9813 0.9813 1.0502 0.1925 0.4519 0.4519 0.5181
0.5181 0.8996 0.8996 0.7826 0.7826 0.4787 0.4787 0.5690 0.5690 0.5594
0.5594 0.4440 0.3361 0.3361 0.1204 0.1204 0.1856 0.1856 0.0170 0.0074
0.0005
free energy = -0.242912364484E+04 energy without entropy= -0.242921901939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 148) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1688647E-03 (-0.1469972E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0226256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
3.0645 3.0645 2.8269 2.8269 2.5176 2.4047 2.4047 2.0869 1.5990 1.5990
1.5447 1.2066 1.2066 1.1125 0.9973 0.9973 0.8809 0.8809 0.2009 0.4878
0.4878 0.7425 0.7425 0.5285 0.5285 0.6027 0.6027 0.5710 0.5710 0.3794
0.3794 0.4436 0.3444 0.3444 0.1375 0.1375 0.0251 0.0189 0.0189 0.0002
0.1954 0.1954
free energy = -0.242912381370E+04 energy without entropy= -0.242921922573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 149) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.4866114E-03 (-0.1500233E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0226058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
3.0186 3.0186 2.8130 2.8130 2.4830 2.4830 2.4744 1.9571 1.5952 1.5952
1.5559 1.1912 1.1912 1.1798 0.9533 0.9533 0.7733 0.7733 0.5430 0.5430
0.8974 0.8974 0.1855 0.7688 0.7688 0.4924 0.4924 0.6118 0.6118 0.2004
0.2004 0.5297 0.5297 0.4294 0.4294 0.2126 0.2126 0.0183 0.0085 0.0085
0.0003 0.2105 0.2218
free energy = -0.242912430031E+04 energy without entropy= -0.242921887682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 150) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.4908741E-03 (-0.5136540E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0226404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
3.2016 3.2016 2.8105 2.8105 2.5441 2.4081 2.4081 1.9556 1.6888 1.4213
1.4213 1.4506 1.4506 1.4855 1.0172 1.0172 0.6665 0.6665 0.9613 0.8829
0.8829 0.8060 0.8060 0.7109 0.7109 0.6242 0.6242 0.4953 0.4953 0.2948
0.2948 0.1038 0.1038 0.4729 0.4218 0.4218 0.3653 0.2193 0.2193 0.1509
0.1509 0.0171 0.0014 0.0014
free energy = -0.242912380944E+04 energy without entropy= -0.242921910141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 151) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) : 0.4408932E-03 (-0.2724730E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0226182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
2.7013 2.7013 2.6925 2.6925 2.3361 2.3361 2.2617 2.0365 2.0365 1.6644
1.6644 1.3564 0.6351 0.6351 0.9332 0.9332 0.2154 0.2154 0.9905 0.9905
0.8784 0.8784 0.7890 0.6969 0.6969 0.7025 0.7025 0.5135 0.5135 0.0661
0.0093 0.1019 0.1019 0.0799 0.3022 0.3022 0.2053 0.3779 0.3830 0.3830
free energy = -0.242912336854E+04 energy without entropy= -0.242921923262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 152) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.5141635E-02 (-0.6699452E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0226842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
2.1709 2.1709 2.6922 2.6922 2.4190 2.4190 2.1494 2.1494 2.0437 1.7513
1.6128 0.9059 0.9059 0.3876 1.1755 1.1755 0.2290 1.0129 1.0129 0.9163
0.9163 0.7291 0.7291 0.7636 0.7636 0.6053 0.6053 0.7169 0.4587 0.4587
0.0704 0.0106 0.1090 0.1090 0.0822 0.2740 0.2740 0.4899 0.2385 0.2690
0.3664
free energy = -0.242911822691E+04 energy without entropy= -0.242922589771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 153) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.8273152E-02 (-0.5192738E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
2.8462 2.8462 2.7418 2.7418 2.4149 2.4149 2.0894 2.0894 1.9281 1.9281
1.6086 0.7462 0.7462 0.9853 0.9853 1.1377 1.1377 1.0053 1.0053 1.0397
1.0397 0.2327 0.5871 0.5871 0.7899 0.7443 0.7443 0.5982 0.5680 0.5680
0.0759 0.2484 0.2484 0.0889 0.0889 0.0104 0.0574 0.3843 0.3843 0.3479
0.1678 0.2005
free energy = -0.242912650006E+04 energy without entropy= -0.242921716939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 154) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1095349E-02 (-0.6001023E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0222421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
2.7575 2.7575 2.7499 2.7499 2.4364 2.4364 2.1172 2.1172 1.8937 1.8937
1.6417 0.3077 0.3077 0.6146 0.6146 1.1457 1.1457 0.9658 0.9658 1.0776
1.0776 1.0027 1.0027 0.7721 0.7721 0.8025 0.5932 0.5932 0.6007 0.5715
0.5715 0.0753 0.2439 0.2439 0.1440 0.1440 0.0062 0.0628 0.0628 0.3845
0.3845 0.2118 0.3433
free energy = -0.242912540471E+04 energy without entropy= -0.242921784279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 155) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1638939E-03 (-0.1212344E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.6014 2.6014 2.7495 2.7495 2.4804 2.4804 2.1043 2.1043 1.9330 1.9330
1.5975 0.4430 1.2420 1.2420 0.9940 0.9940 1.0533 1.0533 0.3153 0.6262
0.6262 0.8584 0.8584 0.8919 0.8367 0.7818 0.5921 0.5921 0.6109 0.6109
0.0741 0.0128 0.0669 0.0669 0.1486 0.1486 0.0671 0.2509 0.2509 0.5639
0.4186 0.4186 0.3217 0.2514
free energy = -0.242912556861E+04 energy without entropy= -0.242921780471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 156) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.4056914E-03 (-0.2219456E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0221885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
3.1917 3.1917 2.7879 2.4987 2.4987 2.3995 2.3995 1.9330 1.9330 1.7919
1.5606 1.3100 1.3100 0.2957 0.6322 0.6322 0.4865 0.4865 1.1068 1.1068
0.8156 0.8156 0.4731 0.4731 0.0436 0.0111 0.0097 0.2197 0.2197 0.2152
0.2152 0.1317 0.3452 0.3707 0.6672 0.6672 0.9748 0.6321 0.8176 0.8176
free energy = -0.242912516292E+04 energy without entropy= -0.242921777142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 157) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1917537E-02 (-0.8192316E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0221310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.2781 2.2781 2.7693 2.7693 2.5359 2.5359 0.9966 2.1782 2.0216 1.8055
1.8055 1.6219 1.5377 1.5377 0.6165 0.6165 1.1479 1.1479 0.6696 0.6696
0.2036 0.2036 0.9326 0.9326 0.9772 0.0482 0.0108 0.0138 0.4072 0.4072
0.1025 0.2083 0.2083 0.4653 0.4653 0.2732 0.6456 0.6456 0.8155 0.5600
0.6699
free energy = -0.242912708045E+04 energy without entropy= -0.242921704624E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 158) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.4607965E-02 (-0.9168435E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0219833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.6805 2.6805 2.7828 2.6297 2.6297 2.4742 2.1865 1.9244 1.8662 1.8662
1.4826 1.4826 1.5532 0.7962 0.7962 0.8598 0.8598 1.0526 1.0526 1.1408
1.0692 0.9838 0.9838 0.5528 0.5528 0.6414 0.6414 0.7137 0.6644 0.1130
0.4599 0.4599 0.2694 0.2694 0.0148 0.0148 0.0769 0.0769 0.1678 0.1678
0.3671 0.3671
free energy = -0.242913168842E+04 energy without entropy= -0.242921758177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 159) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) : 0.7172718E-02 (-0.1078513E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0225124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
3.4551 3.4551 2.8155 2.7923 2.2929 2.2929 2.2717 1.8175 1.8175 1.8777
1.7831 1.7831 1.5466 0.7795 0.7795 1.2256 1.2256 1.1639 0.8145 0.8145
0.9298 0.9298 0.9681 0.0900 0.5387 0.5387 0.2422 0.2422 0.0105 0.0105
0.1173 0.1173 0.1584 0.1584 0.5564 0.5564 0.7923 0.6013 0.6013 0.6928
0.3155 0.4636 0.4636
free energy = -0.242912451570E+04 energy without entropy= -0.242921753342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 160) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) : 0.9886596E-02 (-0.5121156E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0229279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.6217 2.6217 3.0959 2.5896 2.4992 2.4992 2.0509 2.0509 2.1711 1.8900
1.6551 1.6551 1.6722 0.6502 0.6502 1.2235 1.2235 0.7799 0.7799 1.0992
0.9360 0.9360 0.4226 0.4226 0.7867 0.7867 0.9319 0.1303 0.0145 0.0145
0.0473 0.0473 0.4803 0.4803 0.1977 0.1977 0.2312 0.3525 0.3525 0.8021
0.6034 0.6034 0.5611 0.6754
free energy = -0.242911462910E+04 energy without entropy= -0.242923226512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 161) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1847807E-02 (-0.7602285E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
3.2663 3.2663 3.0508 2.6439 2.6439 2.4102 2.4102 2.0074 2.0074 1.8176
1.5488 1.5488 1.1021 1.1021 1.2201 0.6969 0.6969 0.9935 0.9935 0.5797
0.5797 0.8740 0.8740 0.0738 0.1255 0.1255 0.0042 0.0305 0.2947 0.2947
0.3488 0.3488 0.8503 0.2631 0.2631 0.7024 0.5789 0.5789 0.5186 0.5186
free energy = -0.242911278130E+04 energy without entropy= -0.242923969959E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 162) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) : 0.2194568E-01 (-0.3000738E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0218286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
3.1776 3.1776 2.8281 2.5383 2.4843 2.4843 2.2705 1.9920 1.9920 1.7431
1.5618 1.5618 1.1484 1.1484 1.2816 0.6045 0.6045 0.9932 0.9932 0.8987
0.8987 0.0600 0.0600 0.3106 0.3106 0.1579 0.1579 0.0043 0.0297 0.4109
0.4109 0.8541 0.5346 0.5346 0.2471 0.2471 0.5536 0.5536 0.4848 0.6055
0.6805
free energy = -0.242909083562E+04 energy without entropy= -0.242929234993E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 163) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4543932E-02 (-0.9202807E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0215831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
3.1336 3.1336 2.8945 2.5739 2.5739 2.3782 2.3782 2.0811 2.0811 1.7993
1.4738 1.4738 1.1960 1.1960 1.3365 0.6138 0.6138 0.9755 0.9755 0.8273
0.8273 0.9317 0.7824 0.1081 0.2234 0.2234 0.3289 0.3289 0.4513 0.4513
0.5130 0.5130 0.0206 0.0072 0.0650 0.0298 0.2392 0.2392 0.5444 0.5444
0.4975 0.4975
free energy = -0.242909537955E+04 energy without entropy= -0.242928560528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 164) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.4596496E-04 (-0.5439472E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0218180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
2.7894 2.7894 2.8369 2.5993 2.5993 2.5521 2.5251 2.0530 2.0530 1.8072
1.4830 1.4830 1.1802 1.1802 1.3185 0.6083 0.6083 0.9494 0.9494 0.8266
0.8266 0.8807 0.8807 0.5311 0.5311 0.4315 0.4315 0.5371 0.5371 0.5122
0.5122 0.3318 0.3318 0.2539 0.2539 0.1081 0.2343 0.2343 0.0434 0.0434
0.0026 0.0318 0.0582
free energy = -0.242909542552E+04 energy without entropy= -0.242928561931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 165) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.2188152E-02 (-0.9159296E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0218820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
2.7299 2.7299 2.8350 2.6133 2.6133 2.5986 2.4778 2.0878 2.0878 1.8455
1.5155 1.5155 0.6164 0.6164 1.3420 1.1898 1.1898 0.8298 0.8298 0.9072
0.9072 0.8925 0.8925 0.4558 0.4558 0.4673 0.4673 0.3146 0.3146 0.0709
0.0413 0.0020 0.0408 0.0408 0.1381 0.1381 0.1800 0.1800 0.4957 0.4957
0.6049 0.6049 0.5095 0.5095
free energy = -0.242909761367E+04 energy without entropy= -0.242928077895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 166) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.7523548E-03 (-0.7490599E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0220243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
3.8870 2.7947 2.4703 2.4703 2.5186 2.5186 1.7661 1.7661 1.9109 1.9109
1.8594 1.2558 1.2558 0.5717 0.5717 0.8033 0.8033 0.9930 0.9930 0.8814
0.8069 0.8069 0.6311 0.6311 0.6730 0.1801 0.5395 0.3924 0.3924 0.1388
0.1388 0.1947 0.1947 0.3152 0.3152 0.0611 0.0010 0.0237 0.0545 0.1423
free energy = -0.242909836602E+04 energy without entropy= -0.242927960522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 167) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2087401E-02 (-0.5936372E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0218811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
3.9965 2.9528 2.4882 2.4882 2.3694 2.3152 2.3152 1.7734 1.7734 1.7517
1.7517 1.3617 1.3617 0.8071 0.8071 0.7114 0.7114 0.9409 0.9409 0.9296
0.9296 0.7545 0.6361 0.6361 0.6223 0.6223 0.4807 0.3970 0.3970 0.3221
0.3221 0.2167 0.2167 0.1229 0.1229 0.1090 0.0291 0.0291 0.0015 0.0545
0.1400
free energy = -0.242909627862E+04 energy without entropy= -0.242928347102E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 168) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.7739544E-03 (-0.6247207E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0220420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
3.0916 3.0916 2.2649 2.2649 2.4712 2.4712 2.2883 2.2544 2.2544 1.7227
1.7227 0.5884 0.5884 1.2665 1.2665 1.2693 0.3582 0.8933 0.8933 0.7466
0.7466 0.9212 0.8597 0.8597 0.7307 0.5826 0.5826 0.5591 0.4074 0.4074
0.1666 0.1833 0.1833 0.3625 0.3458 0.3458 0.0699 0.0699 0.0175 0.0013
0.0648 0.1140
free energy = -0.242909550467E+04 energy without entropy= -0.242928557855E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 169) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1188194E-02 (-0.8184314E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0216894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
3.1442 3.0306 2.1745 2.1745 2.4935 2.4935 2.2469 2.2469 2.2600 1.7141
1.7141 0.8760 0.8760 1.2719 1.2719 1.1831 0.9419 0.9419 1.0039 0.7041
0.7041 0.8224 0.8224 0.7646 0.1831 0.1831 0.2586 0.2586 0.3994 0.3994
0.5560 0.5560 0.5025 0.3603 0.3592 0.3592 0.1458 0.1458 0.0465 0.0465
0.0490 0.0490 0.0010
free energy = -0.242909431647E+04 energy without entropy= -0.242928808154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 170) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.4995341E-03 (-0.8406647E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0216764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
3.1453 3.0315 2.3503 2.3503 2.4929 2.4929 2.2428 2.2428 2.2353 1.7822
1.6447 0.8695 0.8695 1.3160 1.3160 0.9522 0.9522 1.0425 1.0425 0.8615
0.8615 0.7347 0.6238 0.6238 0.6469 0.6469 0.3650 0.3650 0.4004 0.4004
0.2148 0.2148 0.1767 0.4661 0.3850 0.3373 0.3373 0.1277 0.0636 0.0636
0.0513 0.0206 0.0064 0.0048
free energy = -0.242909381694E+04 energy without entropy= -0.242928879291E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 171) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.3339670E-04 (-0.7463474E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0216729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
3.5247 1.9831 1.9831 2.4757 2.4451 2.2619 2.2619 1.9826 1.9826 1.1824
1.1824 1.8021 1.5680 1.2915 1.0345 1.0345 0.9199 0.7070 0.7070 0.8248
0.8248 0.3882 0.3882 0.6543 0.5045 0.2354 0.2354 0.3114 0.3114 0.3918
0.3043 0.3043 0.0717 0.0716 0.0716 0.1494 0.0003 0.0320 0.0934 0.0934
free energy = -0.242909385034E+04 energy without entropy= -0.242928869401E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 172) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) : 0.7029944E-02 (-0.1201587E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0217384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
3.4200 2.0470 2.0470 1.4149 1.4149 2.5319 2.3979 2.2241 2.2241 2.0430
2.0430 1.7598 1.5846 1.2900 1.0312 1.0312 0.9206 0.7560 0.7560 0.8304
0.8304 0.6421 0.3090 0.3090 0.3816 0.3816 0.4728 0.4728 0.2241 0.2241
0.0955 0.2741 0.2741 0.2683 0.1328 0.1328 0.0952 0.0004 0.0438 0.0438
0.0259
free energy = -0.242908682039E+04 energy without entropy= -0.242929884814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 173) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.9166642E-03 (-0.5138891E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0216813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
3.4582 2.0739 2.0739 1.4009 1.4009 2.4433 2.4433 2.2223 2.2223 2.0379
2.0379 1.8111 1.6913 1.2510 1.0329 1.0329 0.9892 0.7710 0.7710 0.8074
0.8074 0.6381 0.4012 0.4012 0.2237 0.2530 0.2530 0.1585 0.5010 0.3630
0.3630 0.3890 0.2702 0.2702 0.2637 0.0289 0.0791 0.0791 0.0001 0.0633
0.0633 0.0359
free energy = -0.242908773706E+04 energy without entropy= -0.242929761661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 174) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) : 0.1938248E-04 (-0.2749322E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0217244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
3.4849 2.0648 2.0648 1.3964 1.3964 2.4346 2.4346 2.2279 2.2279 2.0586
2.0586 1.8109 1.6741 1.2464 1.0247 1.0247 0.9978 0.7732 0.7732 0.8027
0.8027 0.2363 0.4325 0.4325 0.2552 0.2552 0.6289 0.1576 0.4576 0.4576
0.3681 0.3681 0.2739 0.2739 0.2695 0.0792 0.0792 0.0229 0.0613 0.0613
0.0409 0.0036 0.0013
free energy = -0.242908771767E+04 energy without entropy= -0.242929763020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 175) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3279650E-04 (-0.1275902E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0217256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
3.6714 2.0340 2.0340 2.4342 2.4342 2.2835 2.2835 1.4165 1.4165 2.0876
1.8633 1.8633 1.6465 1.2923 1.0661 1.0661 1.0016 0.7765 0.7765 0.7938
0.7938 0.4618 0.4618 0.6688 0.4599 0.4599 0.4703 0.2290 0.2290 0.3392
0.3392 0.2935 0.2099 0.2099 0.1349 0.1349 0.0882 0.0882 0.1132 0.0244
0.0244 0.0010 0.0416 0.0416
free energy = -0.242908768488E+04 energy without entropy= -0.242929767120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 176) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.2718103E-03 (-0.2002256E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0217204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
1.7360 1.7360 2.2629 2.2629 2.5897 2.5897 2.3158 2.3158 2.1275 1.8248
1.8248 1.5824 1.2581 1.1694 1.0634 1.0634 0.7353 0.7353 0.2542 0.2542
0.7295 0.7295 0.6699 0.2637 0.2637 0.5871 0.3807 0.3807 0.4686 0.4030
0.4030 0.1998 0.1998 0.0662 0.0662 0.0203 0.0014 0.0628 0.0372 0.0340
free energy = -0.242908795669E+04 energy without entropy= -0.242929733717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 177) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1564020E-01 (-0.8501473E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
2.5423 2.5423 1.4459 1.4459 2.5252 2.5252 2.3018 2.2609 2.2609 1.8168
1.8168 1.5047 1.5047 1.2058 1.2058 1.0897 1.0897 0.7995 0.7995 0.2126
0.2126 0.7221 0.7221 0.6792 0.6338 0.2641 0.2641 0.4659 0.3698 0.3698
0.3673 0.3673 0.1916 0.1131 0.1131 0.0542 0.0542 0.0181 0.0019 0.0375
0.0375
free energy = -0.242910359689E+04 energy without entropy= -0.242926186003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 178) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3284071E-02 (-0.6038857E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
2.5870 2.5870 1.5421 1.5421 2.4961 2.4961 2.4721 2.2044 2.0523 2.0523
1.8240 1.5244 1.5244 1.2428 1.2428 1.0622 1.0622 0.7693 0.7693 0.6916
0.6916 0.7272 0.7272 0.2267 0.2267 0.2651 0.2651 0.4782 0.4782 0.3504
0.3504 0.3533 0.1761 0.1761 0.1984 0.0378 0.0571 0.0571 0.0017 0.0176
0.0569 0.0469
free energy = -0.242910688096E+04 energy without entropy= -0.242925518481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 179) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1636543E-02 (-0.6525409E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
2.4941 2.4941 1.9429 1.9429 2.5348 2.4700 2.3554 2.3554 2.0541 2.0541
1.8523 1.6165 1.4312 1.2171 1.2171 1.0519 1.0519 0.8261 0.8261 0.7328
0.7328 0.6679 0.6679 0.2250 0.2250 0.5004 0.4864 0.4090 0.4090 0.3003
0.3003 0.3188 0.2461 0.2461 0.1509 0.1509 0.0274 0.0176 0.0662 0.0662
0.0014 0.0539 0.0539
free energy = -0.242910524442E+04 energy without entropy= -0.242926150016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 180) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4182852E-03 (-0.3890437E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
2.5564 2.5564 1.8645 1.8645 2.5612 2.5612 2.4681 2.2160 2.0697 2.0697
1.6608 1.6608 1.2795 1.2795 1.1378 1.1378 1.1230 0.7825 0.7825 0.4141
0.4141 0.7511 0.7401 0.2950 0.2950 0.5873 0.5873 0.5956 0.4125 0.4125
0.4697 0.4697 0.1867 0.1867 0.2875 0.2875 0.2327 0.0632 0.0632 0.0147
0.0016 0.0269 0.0541 0.0474
free energy = -0.242910566270E+04 energy without entropy= -0.242925950193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 181) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.3583487E-03 ( 0.5356675E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
3.3176 2.4626 2.4626 1.1103 2.3382 2.0866 1.9660 1.8520 1.8520 1.4571
1.4571 1.3659 1.3659 1.3424 1.3424 0.5531 1.1174 0.8548 0.8548 0.6205
0.6205 0.2350 0.2350 0.6180 0.6180 0.5311 0.4242 0.4242 0.2273 0.2273
0.2540 0.2540 0.2477 0.1604 0.0217 0.0567 0.0567 0.0015 0.0260 0.0260
free energy = -0.242910530435E+04 energy without entropy= -0.242926202829E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 182) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.2028115E-03 ( 0.7045799E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0233044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
3.0200 2.4976 2.4976 2.3289 2.0904 1.8397 1.8397 1.9129 1.4369 1.4369
0.9286 0.9286 1.3642 1.3642 1.3478 1.3478 1.3075 0.8951 0.6336 0.6336
0.7558 0.7558 0.6275 0.2409 0.2409 0.5425 0.2526 0.2526 0.3809 0.3596
0.3596 0.2590 0.2590 0.1548 0.0622 0.0622 0.0220 0.0486 0.0291 0.0291
0.0029
free energy = -0.242910550717E+04 energy without entropy= -0.242927226069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 183) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6905522E-03 (-0.5856861E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0226089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
2.5553 2.5553 2.5198 2.3267 2.0943 1.9482 1.9482 1.5631 1.5631 1.8404
0.9589 0.9589 1.3237 1.3237 1.3377 1.3377 1.2545 0.8742 0.6853 0.6853
0.7296 0.7296 0.6298 0.2303 0.2303 0.5328 0.3522 0.3522 0.4071 0.4071
0.2182 0.2182 0.2006 0.1599 0.0679 0.0226 0.0576 0.0576 0.0668 0.0014
0.0306 0.0306
free energy = -0.242910619772E+04 energy without entropy= -0.242927247600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 184) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.5819995E-02 (-0.1059686E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0224985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
2.7015 2.7015 2.5250 2.3326 1.1169 1.1169 1.9656 1.9656 1.9815 1.9815
1.4534 1.4534 1.3767 1.3767 1.3656 1.2432 1.2432 0.8212 0.8212 0.9150
0.7180 0.7180 0.6758 0.5488 0.3853 0.3853 0.3462 0.3462 0.4026 0.4026
0.3080 0.1774 0.1774 0.0788 0.0788 0.1562 0.0233 0.0636 0.0636 0.0642
0.0007 0.0309 0.0309
free energy = -0.242910037772E+04 energy without entropy= -0.242928405345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 185) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9748227E-03 (-0.2763662E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0224453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
2.7783 2.7783 2.5053 2.3389 1.0255 1.0255 2.0556 1.8909 1.8909 1.9479
1.2902 1.2902 1.3560 1.3560 1.3875 1.3035 1.2425 0.9201 0.9201 0.9109
0.4355 0.4355 0.6889 0.6889 0.6796 0.3785 0.3785 0.5488 0.2285 0.2285
0.4197 0.4197 0.3410 0.3410 0.3270 0.1522 0.0236 0.0236 0.0538 0.0538
0.0025 0.0187 0.0442 0.0442
free energy = -0.242910135255E+04 energy without entropy= -0.242928263442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 186) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.2196041E-03 (-0.4466458E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0223194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
2.6215 2.6215 2.4647 2.4647 2.2877 2.2877 1.7429 1.7429 1.4315 1.4315
1.7156 0.8801 0.8801 1.1484 1.1484 0.9138 0.9138 0.4550 0.4550 0.6700
0.6700 0.4679 0.4679 0.4932 0.4288 0.4288 0.3354 0.3354 0.2449 0.2449
0.1731 0.1731 0.0999 0.0999 0.0105 0.0012 0.0329 0.0329 0.0364 0.0643
free energy = -0.242910113294E+04 energy without entropy= -0.242928290453E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 187) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.1155955E-01 (-0.1868735E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0218282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
2.6360 2.6360 2.6184 2.6184 2.4633 2.2964 2.1214 2.1214 1.7275 1.7275
1.7434 0.8475 0.8475 1.1694 1.0359 1.0359 0.8310 0.3247 0.6326 0.6326
0.6489 0.6489 0.3912 0.3912 0.4556 0.4556 0.4413 0.3539 0.3539 0.2654
0.2654 0.1154 0.1154 0.1502 0.0840 0.0475 0.0475 0.0120 0.0018 0.0350
0.0224
free energy = -0.242908957340E+04 energy without entropy= -0.242930100381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 188) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1031878E-01 (-0.4953903E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0218131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
2.4510 2.4510 2.7259 2.7259 2.5104 2.3075 2.0632 2.0632 1.9480 1.9480
1.5310 1.2911 1.2911 0.7387 0.7387 1.1338 0.9834 0.3865 0.3865 0.6546
0.6546 0.6419 0.6419 0.4630 0.4630 0.4458 0.4062 0.4062 0.3481 0.3481
0.1182 0.1030 0.1030 0.2559 0.2060 0.1275 0.0111 0.0019 0.0277 0.0277
0.0304 0.0858
free energy = -0.242909989218E+04 energy without entropy= -0.242928007421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 189) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1395181E-02 (-0.9448807E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0220173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
2.8640 2.8640 2.4179 2.4179 2.4909 2.3929 1.0970 1.9255 1.9255 1.4010
1.4010 1.5504 1.5504 0.8898 0.8898 1.2755 1.0925 0.9496 0.7401 0.7401
0.6678 0.6678 0.3595 0.3595 0.1739 0.5041 0.5041 0.4452 0.3936 0.3936
0.3575 0.3575 0.2833 0.2275 0.0987 0.0601 0.0601 0.0654 0.0654 0.0105
0.0011 0.0225 0.0273
free energy = -0.242910128736E+04 energy without entropy= -0.242927792139E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 190) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.1406440E-02 ( 0.4637316E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0220457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
2.9057 2.9057 1.9771 2.4348 2.4348 2.3821 2.3821 1.9528 1.9528 1.5998
1.5998 1.3454 1.3454 0.8658 0.8658 1.2617 1.1388 1.0066 0.7698 0.7698
0.7175 0.7175 0.3212 0.3212 0.5764 0.5764 0.3611 0.3611 0.4747 0.3716
0.3716 0.3804 0.1166 0.1166 0.2806 0.2064 0.1045 0.1045 0.0073 0.0015
0.0223 0.0223 0.0395 0.0881
free energy = -0.242910269380E+04 energy without entropy= -0.242927188676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 191) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2075415E-02 (-0.3936780E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0222752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
3.2754 2.5993 2.5993 1.1016 1.1016 2.3702 1.9854 1.9854 1.7152 1.7152
1.7438 1.5395 1.5395 1.3514 1.3514 0.3397 0.3397 0.8326 0.8326 0.7201
0.7201 0.6418 0.5510 0.5510 0.4027 0.4027 0.4817 0.2992 0.2992 0.2870
0.2870 0.1503 0.0557 0.0557 0.0346 0.0482 0.0482 0.0101 0.0386 0.0298
free energy = -0.242910476921E+04 energy without entropy= -0.242926592343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 192) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.3155827E-02 ( 0.3160774E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0224275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
3.2287 2.6147 2.6147 1.2839 1.2839 2.3458 2.0805 2.0805 1.7966 1.7966
1.5434 1.5434 1.7139 1.2945 1.2945 1.2496 0.8281 0.8281 0.8285 0.8285
0.7616 0.3642 0.3642 0.5465 0.4830 0.4830 0.4094 0.4094 0.2814 0.2814
0.2141 0.2141 0.0571 0.0571 0.0929 0.0929 0.0449 0.0191 0.0191 0.0001
0.0099
free energy = -0.242910792504E+04 energy without entropy= -0.242925169449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 193) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9815330E-03 (-0.2062852E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
3.0576 2.6456 2.6456 1.2857 1.2857 2.3521 2.1467 2.1467 1.7808 1.7808
1.7819 1.6093 1.6093 1.3987 1.2891 1.2891 0.8274 0.8274 0.7881 0.7881
0.6870 0.5972 0.4790 0.4790 0.4004 0.4004 0.2617 0.2617 0.2986 0.2986
0.3268 0.2260 0.2260 0.1462 0.0421 0.0421 0.0675 0.0675 0.0442 0.0028
0.0260 0.0099
free energy = -0.242910890657E+04 energy without entropy= -0.242924945952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 194) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.3869300E-04 (-0.1206189E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
2.9753 2.5846 2.5846 1.2843 1.2843 2.2846 2.2846 2.1287 1.8303 1.8303
1.8900 1.6009 1.6009 1.4557 1.1676 1.1676 0.9522 0.8436 0.8436 0.7371
0.7371 0.6555 0.3598 0.3598 0.4654 0.4654 0.4071 0.4071 0.2373 0.2373
0.2815 0.2815 0.2433 0.2433 0.1001 0.1001 0.0247 0.0360 0.0192 0.0192
0.0207 0.0207 0.0084
free energy = -0.242910894527E+04 energy without entropy= -0.242924953376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 195) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.9030046E-03 (-0.8000143E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0230940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
3.1965 3.1965 2.8837 1.3093 1.3093 2.3184 2.0690 2.0690 2.2042 1.9110
1.6261 1.6261 1.7051 1.4952 1.1672 1.1672 0.8399 0.8399 0.9131 0.7791
0.7791 0.7554 0.7554 0.4527 0.4527 0.4663 0.4663 0.2268 0.2268 0.4004
0.3542 0.3542 0.2219 0.2219 0.1881 0.0655 0.0951 0.0951 0.0152 0.0152
0.0311 0.0311 0.0331 0.0069
free energy = -0.242910984827E+04 energy without entropy= -0.242924678010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 196) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.1903074E-02 (-0.1559089E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
2.8257 2.8257 2.3947 2.3947 2.1715 2.1715 2.1564 1.1476 1.1476 1.6413
1.6413 1.5290 1.5290 1.1065 1.1065 0.8423 0.8423 0.8549 0.8549 0.7041
0.7041 0.4795 0.4795 0.5024 0.3426 0.3426 0.2197 0.2197 0.2943 0.2943
0.2849 0.2849 0.0727 0.0582 0.0582 0.0137 0.0137 0.0086 0.0086 0.0224
free energy = -0.242911175135E+04 energy without entropy= -0.242924077826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 197) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.5366838E-02 (-0.7801755E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.6301 2.6301 2.7827 2.7827 2.1762 2.1044 2.1044 1.8217 1.8217 0.8601
0.8601 1.4952 1.4952 1.1092 1.1092 1.0427 1.0427 0.8049 0.8049 0.7418
0.5856 0.5856 0.6072 0.6072 0.5239 0.3062 0.3062 0.2117 0.2117 0.3765
0.2722 0.2722 0.2525 0.0931 0.0611 0.0611 0.0194 0.0194 0.0086 0.0086
0.0178
free energy = -0.242911711818E+04 energy without entropy= -0.242922489612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 198) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1716743E-02 (-0.3409419E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.8224 2.8224 2.6646 2.6646 2.1734 2.1016 2.1016 1.7164 1.7164 0.9036
0.9036 1.4799 1.4799 1.1585 1.1585 1.0839 1.0839 0.8614 0.8614 0.7382
0.5773 0.5773 0.5966 0.5966 0.5810 0.3255 0.3255 0.2047 0.2047 0.1166
0.3887 0.3336 0.2969 0.2479 0.2479 0.0547 0.0547 0.0222 0.0222 0.0095
0.0095 0.0212
free energy = -0.242911883493E+04 energy without entropy= -0.242922234412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 199) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.6869245E-03 (-0.5015569E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
3.1751 3.1751 2.4829 2.4829 2.1611 2.1176 2.1176 0.9936 0.9936 1.6820
1.6820 1.3819 1.3249 1.3249 1.2118 1.2118 1.0816 0.9173 0.9173 0.7372
0.6559 0.6559 0.5600 0.5600 0.5215 0.5215 0.4643 0.2975 0.2975 0.1949
0.1949 0.3710 0.2964 0.2480 0.2480 0.1163 0.0538 0.0538 0.0289 0.0159
0.0159 0.0088 0.0088
free energy = -0.242911952185E+04 energy without entropy= -0.242922133638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 200) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.6526015E-03 (-0.2280668E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236420 magnetization
free energy = -0.242911886925E+04 energy without entropy= -0.242922259228E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4146 2 -89.2283 3 -87.7838 4 -88.6682 5 -88.9977
6 -89.3074 7 -89.3083 8 -88.9131 9 -88.1765 10 -88.9441
11 -88.7735 12 -87.5351 13 -88.5952 14 -88.5581 15 -87.9788
16 -88.4420 17 -89.3171 18 -88.3477 19 -89.4670 20 -89.0970
21 -87.2999 22 -88.6809 23 -87.7642 24 -88.5041 25 -88.9873
26 -88.1744 27 -88.5803 28 -88.1118 29 -88.7288 30 -88.0728
31 -88.1532 32 -88.6536 33 -88.5589 34 -87.9288 35 -87.7258
36 -87.9702 37 -88.5060 38 -88.2609 39 -88.1962 40 -88.3589
41 -88.0290 42 -88.0807 43 -88.7111 44 -89.0824 45 -89.3416
46 -88.6254 47 -87.9109 48 -88.4601 49 -87.9807 50 -88.7626
51 -88.3852 52 -89.2106 53 -88.9946 54 -87.4218 55 -89.0689
56 -88.2985 57 -88.9641 58 -88.4698 59 -88.7039 60 -88.1859
61 -89.2086 62 -88.9751 63 -88.8645 64 -89.1172 65 -89.4190
66 -88.5314 67 -88.6240 68 -88.7407 69 -87.9047 70 -75.1458
71 -75.5910 72 -75.3184 73 -75.0987 74 -75.1655 75 -74.8747
76 -75.1677 77 -75.4752 78 -74.9829 79 -75.3910 80 -75.0171
81 -74.7087 82 -74.7716 83 -75.2085 84 -75.4757 85 -74.9348
86 -75.0407 87 -74.8254 88 -75.2149 89 -75.3302 90 -75.3206
91 -75.0453 92 -75.7415 93 -75.3158 94 -74.9659 95 -75.1016
96 -75.3722 97 -74.3476 98 -75.0221 99 -75.0422 100 -75.4293
101 -75.2355 102 -74.7221 103 -74.7343 104 -75.2206 105 -75.2578
106 -75.3194 107 -74.9270 108 -75.1686 109 -74.9456 110 -75.4512
111 -75.0827 112 -74.7333 113 -74.7790 114 -74.4287 115 -75.2048
116 -74.5298 117 -75.4283 118 -74.9630 119 -74.7275 120 -74.7939
121 -74.7562 122 -75.1644 123 -74.9123 124 -75.5583 125 -74.2744
126 -75.1163 127 -75.0423 128 -74.7606 129 -75.2875 130 -74.9111
131 -74.7369 132 -75.2711 133 -75.0382 134 -75.1202 135 -74.8429
136 -74.7803 137 -74.9019 138 -74.9008 139 -75.1152 140 -75.0911
141 -75.0461 142 -75.3944 143 -75.2009 144 -74.3112 145 -74.9002
146 -75.2465 147 -75.2236 148 -75.2172 149 -75.2507 150 -74.5195
151 -75.0873 152 -75.0830 153 -75.0196 154 -75.0946 155 -74.9959
156 -75.1397 157 -74.5379 158 -75.1892 159 -75.2185 160 -75.1210
161 -75.1204 162 -75.4298 163 -75.3174 164 -75.0464 165 -75.2151
166 -74.9502 167 -74.7179 168 -74.9017 169 -74.5945 170 -74.4962
171 -75.3391 172 -52.3301 173 -52.7975 174 -52.6877 175 -52.6554
176 -52.3241 177 -52.2094 178 -52.3481 179 -52.2911 180 -52.1314
181 -52.7291 182 -52.6779 183 -52.6530 184 -52.6569 185 -52.4555
186 -52.3404 187 -52.3288 188 -52.4445 189 -52.1261 190 -52.3582
191 -52.2712 192 -51.9798 193 -52.5531 194 -52.5536 195 -52.2753
196 -52.3707 197 -52.4067 198 -54.0261 199 -52.4105 200 -52.2594
201 -55.8376 202 -52.3067 203 -52.2972 204 -52.2074 205 -52.3303
206 -53.9639 207 -52.3283 208 -52.6528 209 -52.4989 210 -52.0398
211 -52.1412 212 -51.8582 213 -52.4265 214 -51.8088 215 -52.2151
216 -52.5625 217 -35.5588 218 -34.8549 219 -34.7829 220 -35.3277
221 -34.9928 222 -34.6690 223 -35.2305 224 -35.1564 225 -35.2349
226 -34.9662 227 -35.2569 228 -35.1258 229 -39.5881 230 -38.0558
231 -39.3185 232 -38.4457 233 -38.2384 234 -38.8391 235 -38.8891
236 -37.8490 237 -38.2631 238 -39.3482 239 -38.3526 240 -39.3566
241 -34.7781 242 -35.8243 243 -34.7888 244 -35.2367 245 -34.9401
246 -35.4239 247 -35.3123 248 -39.7775 249 -34.9288 250 -35.1538
251 -34.9675 252 -34.7523 253 -34.6706 254 -34.9058 255 -34.9231
256 -35.0894 257 -38.8252 258 -35.1124 259 -35.1030 260 -34.9566
261 -34.3828 262 -36.1753 263 -36.5635 264 -36.4402 265 -36.2493
266 -36.0749 267 -36.6932 268 -36.4844 269 -36.4767 270 -36.3322
271 -36.1102 272 -36.0337 273 -36.1152 274 -36.1837 275 -36.3256
276 -36.3093 277 -36.1443 278 -37.0809 279 -36.1475 280 -36.1270
281 -36.1564 282 -35.9056 283 -35.6905 284 -35.6390 285 -36.2428
286 -36.4475 287 -36.1146 288 -36.6095 289 -36.4263 290 -36.1778
291 -36.0279 292 -36.7891 293 -36.5614 294 -36.4151 295 -36.3029
296 -36.1289 297 -35.9705 298 -36.1219 299 -36.0824 300 -36.3822
301 -36.1771 302 -36.1976 303 -36.9480 304 -36.1279 305 -36.0273
306 -36.0854 307 -35.8857 308 -35.7508 309 -35.6239 310 -35.9716
311 -36.2856 312 -36.2696 313 -36.5690 314 -36.4063 315 -36.2559
316 -35.9895 317 -36.5325 318 -36.5811 319 -36.4974 320 -36.3456
321 -36.2652 322 -35.9182 323 -36.2643 324 -36.1070 325 -36.3904
326 -36.1984 327 -35.9999 328 -36.1851 329 -36.2180 330 -36.1367
331 -36.0515 332 -35.8445 333 -35.7890 334 -36.0164 335 -36.3885
336 -35.1609 337 -34.7360 338 -34.9609 339 -35.1845 340 -36.9467
341 -36.5085 342 -35.9228 343 -36.2408 344 -36.5112 345 -36.4038
346 -36.4391 347 -35.9171 348 -36.6030 349 -36.2508 350 -36.4074
351 -36.3155 352 -35.9234 353 -39.4318 354 -36.0736 355 -36.8389
356 -36.6040 357 -36.3133 358 -36.2415 359 -36.7735 360 -36.2482
361 -36.0597 362 -36.1270 363 -36.5454 364 -36.4220 365 -36.4838
366 -35.7751 367 -36.6447 368 -36.1879 369 -36.0875 370 -36.2468
371 -36.1576 372 -36.1415 373 -36.2512 374 -36.6327 375 -36.6237
376 -36.3319 377 -36.3766 378 -34.9896 379 -36.3176 380 -37.9604
381 -34.7761 382 -36.2418 383 -35.3911 384 -36.3386 385 -34.9198
386 -36.3801 387 -35.0742 388 -35.8193 389 -36.3468 390 -38.5781
391 -39.2622 392 -36.3485 393 -38.7255 394 -39.2652 395 -36.3363
396 -36.3400 397 -34.8908 398 -36.2457 399 -35.3242 400 -36.0777
401 -34.6371 402 -36.1488 403 -34.7023 404 -36.1480 405 -34.7061
406 -36.1790 407 -36.1514 408 -35.2625 409 -35.5823 410 -38.8282
411 -35.1806 412 -38.6763 413 -35.5686 414 -39.2805 415 -34.8762
416 -38.6923 417 -35.1733 418 -38.5835 419 -34.6441 420 -39.0865
421 -35.0098 422 -39.3138 423 -34.5082 424 -38.2396
E-fermi : -0.6799 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1190 2.00000
2 -20.6049 2.00000
3 -20.4911 2.00000
4 -20.4260 2.00000
5 -20.3918 2.00000
6 -20.3544 2.00000
7 -20.3007 2.00000
8 -20.2836 2.00000
9 -20.2339 2.00000
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12 -20.1298 2.00000
13 -20.0991 2.00000
14 -20.0333 2.00000
15 -20.0141 2.00000
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19 -19.8504 2.00000
20 -19.7975 2.00000
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22 -19.7742 2.00000
23 -19.7593 2.00000
24 -19.7363 2.00000
25 -19.7133 2.00000
26 -19.7098 2.00000
27 -19.6897 2.00000
28 -19.6278 2.00000
29 -19.6137 2.00000
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84 -18.7279 2.00000
85 -18.7141 2.00000
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88 -18.6895 2.00000
89 -18.6737 2.00000
90 -18.6720 2.00000
91 -18.6468 2.00000
92 -18.6320 2.00000
93 -18.5973 2.00000
94 -18.5353 2.00000
95 -18.5317 2.00000
96 -18.5197 2.00000
97 -18.5158 2.00000
98 -18.5039 2.00000
99 -18.4701 2.00000
100 -18.4166 2.00000
101 -18.3971 2.00000
102 -18.3247 2.00000
103 -12.3685 2.00000
104 -12.3350 2.00000
105 -12.2569 2.00000
106 -12.1657 2.00000
107 -12.0242 2.00000
108 -11.9793 2.00000
109 -11.9607 2.00000
110 -11.9562 2.00000
111 -11.9290 2.00000
112 -11.8882 2.00000
113 -11.8764 2.00000
114 -11.8525 2.00000
115 -11.8457 2.00000
116 -11.7856 2.00000
117 -11.7692 2.00000
118 -11.7425 2.00000
119 -11.6910 2.00000
120 -11.6826 2.00000
121 -11.6763 2.00000
122 -11.6582 2.00000
123 -11.6467 2.00000
124 -11.5904 2.00000
125 -11.5860 2.00000
126 -11.5116 2.00000
127 -11.5093 2.00000
128 -11.4841 2.00000
129 -11.4600 2.00000
130 -11.4293 2.00000
131 -11.4178 2.00000
132 -11.3968 2.00000
133 -11.3924 2.00000
134 -11.3531 2.00000
135 -11.3081 2.00000
136 -11.2609 2.00000
137 -11.2142 2.00000
138 -11.2080 2.00000
139 -11.1960 2.00000
140 -11.1748 2.00000
141 -11.1442 2.00000
142 -11.0462 2.00000
143 -11.0059 2.00000
144 -10.9905 2.00000
145 -10.9739 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.510 0.362 0.325 -1.414 0.021 -0.141 0.443 -0.011
-0.464 0.314 -0.196 0.023 -1.480 0.092 -0.011 0.471
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75561 -9192.55997 -8239.62867 -593.24693 -252.44556 -628.33198
Hartree 10533.86181 10752.92570 11576.92919 -381.82843 -142.20727 -554.78228
E(xc) -5347.60917 -5348.31360 -5348.46879 -0.27269 -0.91931 -0.31007
Local -17256.09746-17432.27528-19237.84497 962.60828 336.78841 1184.93924
n-local -909.16002 -911.00396 -914.87364 -4.29569 3.79896 -2.50668
augment 346.27964 347.01504 349.66199 1.17966 2.10522 0.98154
Kinetic 20561.77446 20560.03235 20580.37828 17.62992 49.80852 -6.05319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0919694 -27.5653428 -37.2322238 1.7741153 -3.0710341 -6.0634182
in kB -7.5891094 -9.4693415 -12.7901418 0.6094502 -1.0549722 -2.0829263
external PRESSURE = -9.9495309 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.620E+02 -.333E+02 0.505E+02 -.640E+02 0.327E+02 -.552E+02 0.215E+01 0.548E+00 0.460E+01 -.112E+00 0.478E-01 0.499E-01
-.490E+02 -.150E+02 0.296E+02 0.485E+02 0.144E+02 -.312E+02 0.525E+00 0.522E+00 0.172E+01 -.173E-01 0.608E-01 -.423E-01
-.167E+02 0.461E+02 -.223E+02 0.173E+02 -.497E+02 0.224E+02 -.507E+00 0.359E+01 -.340E+00 -.126E+00 0.152E-01 0.572E-01
-.763E+02 0.855E+02 0.626E+02 0.769E+02 -.864E+02 -.650E+02 -.589E+00 0.913E+00 0.246E+01 -.304E-01 -.389E-01 -.440E-01
0.633E+01 -.244E+02 0.617E+02 -.632E+01 0.217E+02 -.642E+02 0.892E-02 0.261E+01 0.260E+01 -.351E-01 0.114E+00 -.497E-01
-.155E+02 -.436E+02 0.483E+01 0.139E+02 0.422E+02 -.543E+01 0.167E+01 0.130E+01 0.552E+00 -.637E-01 0.488E-01 0.490E-01
0.719E+01 0.180E+02 -.633E+02 -.864E+01 -.202E+02 0.659E+02 0.147E+01 0.214E+01 -.261E+01 -.496E-01 0.581E-01 0.370E-01
-.827E+02 -.610E+02 0.701E+02 0.875E+02 0.623E+02 -.709E+02 -.480E+01 -.127E+01 0.795E+00 -.467E-01 0.360E-01 0.415E-01
0.363E+02 -.262E+02 0.364E+02 -.395E+02 0.272E+02 -.382E+02 0.327E+01 -.100E+01 0.171E+01 -.119E+00 -.429E-01 0.437E-01
-.176E+02 -.842E+02 -.378E+01 0.162E+02 0.882E+02 0.166E+01 0.139E+01 -.400E+01 0.213E+01 -.280E-01 -.584E-01 -.120E-01
-.107E+02 0.129E+03 0.210E+02 0.117E+02 -.134E+03 -.212E+02 -.771E+00 0.475E+01 0.280E+00 -.169E+00 -.410E-01 -.597E-01
-.102E+03 0.605E+02 -.176E+01 0.105E+03 -.624E+02 0.178E+01 -.358E+01 0.195E+01 0.806E-01 -.289E-02 -.886E-01 -.876E-01
0.867E+00 0.667E+01 -.718E+02 -.319E+01 -.106E+02 0.753E+02 0.242E+01 0.401E+01 -.350E+01 -.664E-01 -.439E-01 -.343E-01
-.612E+02 -.967E+02 0.243E+02 0.633E+02 0.979E+02 -.258E+02 -.204E+01 -.124E+01 0.140E+01 -.403E-01 -.311E-02 0.343E-01
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0.290E+02 0.449E+02 0.892E+02 -.324E+02 -.459E+02 -.907E+02 0.341E+01 0.104E+01 0.151E+01 -.604E-02 -.362E-01 0.401E-01
-.305E+02 0.537E+02 -.988E+01 0.307E+02 -.547E+02 0.917E+01 -.201E+00 0.981E+00 0.718E+00 -.879E-01 0.220E-01 -.365E-01
-.671E+02 0.996E+02 -.672E+02 0.650E+02 -.103E+03 0.687E+02 0.210E+01 0.307E+01 -.145E+01 -.138E-01 0.505E-01 -.308E-01
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-.562E+02 0.594E+02 -.678E+02 0.556E+02 -.605E+02 0.711E+02 0.604E+00 0.102E+01 -.332E+01 -.267E-01 0.495E-01 0.627E-01
0.855E+02 0.336E+02 0.653E+02 -.868E+02 -.339E+02 -.685E+02 0.141E+01 0.330E+00 0.313E+01 -.521E-01 0.238E-02 0.858E-01
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0.464E+02 -.372E+02 0.121E+03 -.451E+02 0.357E+02 -.127E+03 -.125E+01 0.135E+01 0.534E+01 0.381E-01 0.798E-01 -.669E-01
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0.156E+03 0.436E+02 0.466E+02 -.160E+03 -.437E+02 -.471E+02 0.336E+01 0.125E+00 0.497E+00 0.162E+00 0.356E-01 -.207E-01
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0.798E+02 -.118E+03 -.304E+01 -.791E+02 0.122E+03 0.229E+01 -.677E+00 -.452E+01 0.682E+00 0.792E-01 0.463E-02 0.690E-01
0.105E+02 0.328E+02 0.301E+02 -.101E+02 -.366E+02 -.307E+02 -.494E+00 0.377E+01 0.669E+00 0.441E-01 0.453E-01 -.632E-01
0.770E+02 -.935E+02 0.320E+02 -.788E+02 0.983E+02 -.331E+02 0.165E+01 -.484E+01 0.127E+01 0.914E-01 0.578E-02 -.680E-01
0.720E+02 0.152E+02 0.223E+02 -.747E+02 -.163E+02 -.244E+02 0.270E+01 0.102E+01 0.207E+01 0.575E-01 0.486E-01 0.897E-01
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-.150E+02 -.339E+02 -.104E+03 0.155E+02 0.361E+02 0.106E+03 -.647E+00 -.223E+01 -.203E+01 0.113E+00 -.567E-02 0.603E-01
0.147E+03 0.692E+02 -.119E+02 -.150E+03 -.688E+02 0.132E+02 0.242E+01 -.328E+00 -.135E+01 0.900E-01 -.559E-01 -.367E-01
0.138E+02 -.304E+02 0.844E+02 -.129E+02 0.303E+02 -.888E+02 -.973E+00 0.107E+00 0.447E+01 0.289E-01 -.491E-01 -.665E-01
0.101E+03 -.991E+02 0.861E+01 -.102E+03 0.103E+03 -.836E+01 0.664E+00 -.386E+01 -.286E+00 0.555E-01 0.971E-02 0.845E-01
0.137E+03 0.804E+02 -.238E+02 -.141E+03 -.806E+02 0.234E+02 0.419E+01 0.219E+00 0.392E+00 0.606E-01 -.307E-01 0.790E-01
0.309E+01 -.466E+02 -.102E+03 -.204E+01 0.472E+02 0.107E+03 -.112E+01 -.568E+00 -.461E+01 0.112E+00 -.212E-01 -.641E-02
0.592E+02 0.132E+03 0.156E+02 -.636E+02 -.135E+03 -.164E+02 0.440E+01 0.234E+01 0.831E+00 0.320E-01 -.292E-01 -.104E-01
0.183E+02 0.350E+02 -.991E+02 -.174E+02 -.365E+02 0.103E+03 -.100E+01 0.155E+01 -.421E+01 0.601E-01 -.327E-02 0.110E-01
-.454E+02 0.842E+02 0.550E+02 0.475E+02 -.873E+02 -.565E+02 -.207E+01 0.306E+01 0.154E+01 0.386E-01 -.119E-01 -.122E-01
0.625E+02 0.391E+02 0.119E+02 -.614E+02 -.387E+02 -.144E+02 -.113E+01 -.400E+00 0.246E+01 0.632E-01 -.200E-01 0.563E-01
0.177E+02 0.280E+02 0.132E+02 -.187E+02 -.285E+02 -.131E+02 0.101E+01 0.511E+00 -.741E-01 0.317E-01 -.945E-02 0.374E-01
0.197E+02 0.401E+02 -.100E+03 -.170E+02 -.412E+02 0.104E+03 -.272E+01 0.112E+01 -.369E+01 0.704E-01 -.367E-01 0.694E-01
0.183E+02 -.699E+02 -.526E+01 -.216E+02 0.719E+02 0.102E+02 0.332E+01 -.219E+01 -.482E+01 -.407E-01 0.121E+00 -.948E-01
0.375E+01 -.449E+02 0.362E+02 -.293E+01 0.455E+02 -.394E+02 -.752E+00 -.210E+00 0.311E+01 -.213E-01 -.987E-01 -.149E-01
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0.105E+03 -.355E+02 -.327E+01 -.110E+03 0.354E+02 0.532E+01 0.435E+01 0.214E-01 -.202E+01 0.489E-01 0.602E-01 0.718E-02
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0.442E+01 -.244E+02 0.145E+02 -.346E+01 0.246E+02 -.154E+02 -.965E+00 -.280E+00 0.112E+01 0.278E-01 0.340E-01 -.547E-01
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0.603E+02 0.200E+02 -.366E+02 -.646E+02 -.219E+02 0.388E+02 0.438E+01 0.181E+01 -.230E+01 -.410E-01 -.263E-01 0.888E-01
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0.674E+02 0.636E+02 0.348E+02 -.703E+02 -.645E+02 -.354E+02 0.298E+01 0.103E+01 0.660E+00 -.871E-01 -.797E-01 -.548E-01
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0.374E+02 -.256E+01 -.727E+02 -.391E+02 0.351E+01 0.769E+02 0.163E+01 -.857E+00 -.410E+01 0.463E-01 -.712E-01 -.363E-01
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-.359E+02 0.738E+02 0.175E+02 0.396E+02 -.770E+02 -.178E+02 -.365E+01 0.328E+01 0.287E+00 -.370E-01 -.524E-01 -.382E-01
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0.414E+02 -.261E+02 0.216E+01 -.433E+02 0.251E+02 -.861E+00 0.191E+01 0.920E+00 -.127E+01 -.145E-01 0.363E-03 -.103E+00
0.865E+01 -.315E+02 0.310E+01 -.909E+01 0.307E+02 -.161E+01 0.486E+00 0.612E+00 -.143E+01 -.547E-01 0.672E-01 -.947E-01
0.101E+02 0.137E+03 0.815E+00 -.974E+01 -.141E+03 -.186E+01 -.395E+00 0.422E+01 0.109E+01 -.736E-02 -.360E-01 -.306E-01
-.663E-01 0.514E+02 -.492E+02 -.342E+01 -.514E+02 0.547E+02 0.353E+01 0.198E-01 -.556E+01 -.107E+00 0.366E-01 0.322E-01
-.120E+02 0.196E+02 0.187E+01 0.114E+02 -.182E+02 -.121E+00 0.581E+00 -.135E+01 -.176E+01 0.412E-01 0.297E-01 0.109E+00
0.845E+02 0.198E+02 -.405E+02 -.894E+02 -.214E+02 0.419E+02 0.475E+01 0.149E+01 -.138E+01 -.437E-01 0.239E-01 0.559E-01
0.141E+03 -.743E+02 -.349E+02 -.162E+03 0.769E+02 0.432E+02 0.215E+02 -.273E+01 -.830E+01 -.162E+00 0.854E-01 -.243E-02
-.112E+03 -.142E+03 0.527E+02 0.139E+03 0.147E+03 -.357E+02 -.272E+02 -.468E+01 -.169E+02 -.493E-01 0.623E-01 -.680E-01
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0.374E+02 -.762E+02 0.526E+02 -.505E+02 0.862E+02 -.654E+02 0.132E+02 -.102E+02 0.127E+02 -.727E-01 0.130E+00 -.224E-01
0.411E+02 -.133E+03 0.476E+02 -.619E+02 0.140E+03 -.468E+02 0.209E+02 -.678E+01 -.864E+00 -.874E-01 0.197E-01 0.668E-01
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0.532E+02 -.177E+03 -.635E+02 -.547E+02 0.200E+03 0.786E+02 0.162E+01 -.231E+02 -.152E+02 -.127E+00 0.814E-01 0.789E-01
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0.525E+02 0.703E+02 -.586E+02 -.585E+02 -.455E+02 0.791E+02 0.594E+01 -.247E+02 -.205E+02 0.529E-01 -.338E-01 0.797E-01
-.854E+01 -.762E+02 0.149E+03 -.109E+01 0.107E+03 -.166E+03 0.963E+01 -.313E+02 0.170E+02 0.487E-02 0.434E-01 0.973E-01
-.144E+03 0.147E+03 -.873E+02 0.155E+03 -.160E+03 0.103E+03 -.116E+02 0.131E+02 -.152E+02 -.766E-01 0.877E-02 -.547E-01
-.482E+02 0.637E+02 0.108E+03 0.606E+02 -.598E+02 -.128E+03 -.121E+02 -.386E+01 0.198E+02 -.144E+00 0.101E-01 0.348E-01
0.500E+02 0.257E+02 -.654E+02 -.786E+02 -.439E+02 0.658E+02 0.287E+02 0.181E+02 -.261E+00 -.463E-01 0.741E-01 -.280E-01
-.673E+02 -.126E+03 -.557E+02 0.634E+02 0.136E+03 0.467E+02 0.388E+01 -.101E+02 0.894E+01 0.348E-01 0.104E+00 0.594E-01
0.979E+02 0.790E+02 0.110E+02 -.974E+02 -.961E+02 -.101E+02 -.651E+00 0.170E+02 -.690E+00 0.177E+00 0.115E+00 -.761E-01
0.145E+03 -.758E+02 0.558E+02 -.151E+03 0.950E+02 -.669E+02 0.618E+01 -.192E+02 0.112E+02 0.154E+00 -.528E-01 -.113E-01
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-----------------------------------------------------------------------------------------------
0.127E+03 0.835E+02 0.168E+02 0.114E-12 0.188E-11 0.654E-12 -.126E+03 -.836E+02 -.170E+02 -.139E+01 0.284E-02 0.951E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.044413 -0.029420 -0.015481
3.83292 1.28107 7.95567 0.021949 -0.011386 0.010399
1.11262 4.07389 1.93561 0.004156 0.046427 -0.137990
4.31993 5.42593 5.02790 0.022280 0.011912 0.005705
0.85223 1.43849 8.63806 -0.013562 0.007455 0.026002
2.92065 1.27658 15.01515 -0.000154 -0.018449 0.001686
0.12236 3.15142 11.11160 -0.033687 0.017973 0.031686
2.89346 3.40098 12.69643 -0.013953 0.006121 -0.001848
0.96677 6.21011 16.45968 -0.022006 0.041956 -0.054347
4.50328 7.31264 7.52990 0.006930 0.022183 -0.000135
1.39497 10.84162 2.37542 0.035222 0.021462 -0.026981
4.36757 9.95367 2.62605 0.061303 0.025368 0.015372
1.68924 6.49663 8.04308 0.022469 0.016191 0.013070
3.53340 5.55555 14.79668 0.012886 0.008831 -0.001665
0.33126 12.00396 10.64712 -0.023905 -0.015795 0.023126
4.24043 10.74987 12.90165 0.000798 -0.003676 0.027934
1.65686 12.86531 16.76007 -0.026134 -0.011346 -0.023463
3.93146 14.29032 4.60514 -0.001093 -0.012925 0.001099
1.18060 15.71498 1.43537 -0.032657 -0.043540 -0.027894
3.44070 0.21461 3.04010 -0.012907 -0.029369 -0.025913
2.22118 12.63438 8.16578 -0.006072 -0.005048 0.011195
4.26193 12.85070 15.16668 -0.006661 0.008176 0.019709
0.67254 16.10432 10.86574 -0.033238 -0.010725 0.026545
2.85906 15.24775 13.58517 -0.011014 -0.002192 0.013522
5.75460 1.06652 16.09758 0.004167 -0.007290 -0.008024
10.74193 0.17394 6.25138 0.007843 -0.037033 0.012813
8.00385 3.11762 0.31140 0.002397 0.019026 -0.041171
10.72549 4.76768 2.95084 -0.070915 0.069660 -0.069549
6.47281 0.25528 9.14875 0.022349 -0.013508 0.015304
9.42037 1.29906 13.41368 0.026921 0.021239 0.005874
8.15150 2.71605 8.21255 -0.018351 -0.005770 0.024696
9.91350 5.04029 9.46397 -0.009046 -0.001886 0.073667
7.83043 5.00621 14.71282 0.007910 0.033088 0.003226
11.83662 4.83326 5.90576 -0.160875 0.021319 -0.051716
7.50130 7.59224 16.30936 0.013357 0.023420 0.041511
9.08006 9.75930 2.56888 -0.084696 0.039109 -0.023725
7.26414 8.12248 7.72838 -0.009439 0.012815 -0.002499
9.13793 6.05712 12.28125 0.016852 0.038017 0.057882
8.95490 10.91916 13.93218 0.032535 -0.000021 0.035952
10.31113 14.49507 16.72392 0.047467 -0.032546 -0.012688
10.73395 12.69937 8.24270 -0.011357 -0.025394 -0.017971
7.36612 14.80647 3.37751 0.022386 -0.026360 -0.017886
7.00052 12.24426 8.35141 0.008429 0.004848 0.000016
11.35060 11.81499 15.58957 0.031603 0.016682 0.010057
6.87396 14.27066 10.85081 0.032442 -0.015369 0.026233
9.46110 15.08637 12.35104 0.038234 -0.012876 0.025333
15.44789 0.83299 6.14342 0.010738 -0.037306 -0.002538
13.53561 4.96058 1.75132 0.044766 0.305261 -0.085529
15.71978 5.29501 4.11045 0.035795 0.077849 -0.136942
11.66894 0.95069 9.15029 0.008362 -0.034799 0.047583
13.94598 1.11522 15.03053 0.005714 -0.130073 -0.025196
12.82436 3.77768 9.60114 0.021759 -0.025354 0.115611
14.51354 4.95285 11.90815 -0.015851 0.054848 0.069611
13.15385 6.50892 15.66372 -0.022145 -0.098181 -0.054831
0.08119 7.83488 5.73328 0.024174 0.034991 0.035181
12.06463 9.05265 3.10501 -0.070611 0.041613 -0.055185
16.41211 10.72125 4.89513 -0.013076 0.027658 -0.034399
14.68789 8.74184 7.79848 -0.005915 0.024208 0.006221
14.93486 7.62596 13.18031 -0.046641 -0.014771 0.095497
12.15644 8.12194 9.37766 0.005390 0.028282 0.041788
15.04831 10.72275 12.58138 -0.029839 -0.008610 0.051281
13.10618 11.23573 1.31422 -0.017082 0.015520 -0.056125
16.26528 13.33978 6.48978 -0.013121 0.003119 -0.011120
13.40682 13.86028 2.82345 -0.014816 -0.039284 -0.070627
16.00154 15.24176 3.95945 -0.008936 -0.037884 -0.043452
13.70811 12.35990 7.63061 -0.025957 -0.010504 0.006858
15.87990 12.47851 15.01435 -0.066273 0.066640 -0.000202
12.18322 15.32133 11.05256 0.026302 0.007053 0.100216
13.83209 14.59707 15.03286 -0.140462 -0.049125 0.017031
0.14487 16.63089 0.58013 0.010543 0.017040 -0.001948
4.55662 2.69257 7.46745 0.006964 0.006318 -0.001749
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12.49259 15.60221 1.74849 0.000584 -0.005691 -0.007273
14.14067 2.91978 6.40052 0.003517 -0.006828 -0.004140
15.57275 7.69575 3.68987 -0.009326 -0.002633 -0.011503
1.23679 4.35241 4.37135 0.005988 -0.006275 0.001315
15.03456 5.36735 16.69672 0.014582 -0.011502 0.000679
11.77940 7.80895 5.18894 -0.004203 0.011960 -0.000062
0.66656 2.44918 6.41000 0.003120 -0.001283 -0.004872
15.07801 2.32753 0.07100 0.017015 -0.005661 -0.016630
4.92801 7.79372 1.53140 -0.009120 0.001421 -0.001858
4.01234 9.10861 4.88922 0.032303 0.003123 -0.007773
2.55556 9.23482 13.84103 -0.002096 0.001394 0.002045
1.51752 14.69032 7.05672 -0.000648 0.002711 -0.001786
2.16885 10.68534 9.67889 -0.006803 -0.002841 -0.003079
10.97078 3.17521 13.34201 0.004183 -0.002800 -0.000106
6.63627 2.47948 10.14765 0.004952 -0.002342 0.000374
9.17301 10.41800 4.93426 -0.001051 0.007628 0.009685
7.97163 5.90458 6.92457 -0.000717 0.005452 -0.001004
10.04522 7.91594 13.57882 0.013467 -0.004537 -0.016843
9.83727 14.72283 3.48163 0.001743 -0.002123 -0.006315
12.11925 1.98572 1.49525 -0.016012 -0.010902 -0.041532
14.64683 2.70151 4.70382 -0.000016 -0.011385 0.008479
0.54979 7.14141 3.42721 0.008255 -0.017069 -0.017168
0.09391 3.08371 3.89619 0.021085 -0.013659 -0.003521
14.68232 6.86127 0.79953 0.005098 0.000389 0.021478
13.37940 8.57059 5.09853 -0.006606 -0.003509 0.005697
10.09505 13.91875 1.29653 -0.007744 0.006535 -0.002538
13.76079 1.41319 1.92602 -0.004563 -0.011344 -0.016746
11.64304 1.23482 15.35502 0.006005 -0.006068 -0.003225
15.27634 4.96922 5.49496 -0.041153 -0.018095 0.057298
13.30779 1.74470 5.36883 0.008679 0.007482 -0.000355
15.04203 10.36726 4.45742 0.000163 -0.005182 0.010441
11.95760 9.54358 5.53609 -0.007659 -0.010394 -0.001848
1.17049 12.59161 11.73305 -0.007890 -0.007890 0.000518
1.80473 10.71471 13.21804 -0.006579 -0.002105 0.004318
9.78640 6.37701 8.90410 0.001439 0.022945 -0.012891
11.61757 1.81161 12.40287 0.000599 0.002972 0.004892
12.87277 2.47272 3.05391 -0.006030 0.019865 -0.001007
9.51374 0.13531 15.42532 0.007918 0.002434 -0.008233
5.35208 8.77981 12.72301 0.005308 0.004922 0.003816
7.00485 9.68119 10.00446 -0.001275 0.003950 0.007897
8.95568 12.38319 12.18756 0.005477 -0.003699 0.001916
5.65222 10.52958 7.83805 0.002032 0.007237 0.005648
8.74274 9.97127 10.32021 -0.006042 -0.005260 -0.004937
7.93572 8.49907 10.95239 -0.002819 -0.007220 -0.010702
7.93120 11.77788 14.58300 -0.009308 0.001814 -0.000126
11.33761 7.12325 12.63679 0.003737 0.009664 0.002189
4.19336 8.57367 6.82722 0.001699 -0.003559 0.010466
3.55726 8.55983 0.70406 0.008735 -0.002465 0.014889
11.70238 3.61834 6.73692 0.011974 -0.040898 0.038710
8.95800 7.16863 6.17398 -0.016239 0.009839 -0.004637
10.44859 11.79240 9.37799 0.000217 -0.002539 0.002628
9.03978 13.85325 4.81895 -0.005457 -0.004750 -0.005960
13.23065 5.32174 5.81876 0.125398 0.015962 -0.002092
7.55787 10.73474 4.26952 -0.011786 0.012489 0.002468
5.18707 10.44098 4.92849 -0.012140 -0.034866 -0.013351
4.06756 13.01071 3.87271 0.000450 0.009329 -0.000605
4.43709 1.25574 2.78477 0.015143 0.015324 0.001748
3.17162 0.56031 5.86433 -0.003322 0.004735 -0.005645
14.34107 11.49482 8.66460 0.007400 0.006998 -0.015458
10.13731 8.39947 8.37479 0.002028 0.002581 -0.003954
4.92541 14.35719 5.71972 -0.004032 0.001664 -0.006078
6.16055 13.57967 6.68414 0.003821 0.002265 -0.003348
11.87770 6.89831 10.16481 0.002425 0.002194 -0.000875
13.62472 12.46220 11.83616 0.000250 -0.006112 0.017676
13.25198 11.60910 6.44315 0.003352 0.002978 0.001830
12.89575 13.56078 9.95508 0.002766 -0.004120 -0.000814
0.29725 3.09106 1.16755 0.007766 0.008599 0.014759
2.42827 6.60199 5.05893 0.004836 0.007555 0.004156
1.42881 15.02849 13.28670 0.004629 0.000894 -0.002676
5.14348 13.11205 11.79278 -0.003740 0.000632 0.006863
13.57679 14.08317 16.39762 0.016199 0.008195 -0.008766
13.20817 0.18009 12.53659 0.007942 0.005179 0.006049
-----------------------------------------------------------------------------------
total drift: 0.040238 -0.016794 -0.070477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1188692498 eV
energy without entropy= -2429.2225922820 energy(sigma->0) = -2429.15344359
d Force = 0.3783356E-05[ 0.372E-05, 0.385E-05] d Energy = 0.1879526E-02-0.188E-02
d Force =-0.2372527E-02[-0.237E-02,-0.237E-02] d Ewald =-0.2372538E-02 0.110E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.5502061E-03 (-0.1927626E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236606 magnetization
free energy = -0.242912007206E+04 energy without entropy= -0.242922117577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.6677561E-02 (-0.6105487E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0251911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
0.7258
free energy = -0.242911339450E+04 energy without entropy= -0.242923558775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2933242E-02 (-0.6615343E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
0.8653 0.3799
free energy = -0.242911046125E+04 energy without entropy= -0.242924396231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.1212132E-02 (-0.1239101E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
0.8738 0.3794 0.0137
free energy = -0.242910924912E+04 energy without entropy= -0.242924753546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1983175E-02 (-0.4359546E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
2.5105 0.8231 0.8231 0.3589
free energy = -0.242911123230E+04 energy without entropy= -0.242924288817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1670880E-01 (-0.7170997E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0225148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.7144 0.7062 0.6137 0.6137 0.3371
free energy = -0.242912794109E+04 energy without entropy= -0.242921476548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1117991E-01 (-0.2702976E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0218822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
1.4682 1.4682 0.7876 0.7876 0.5027 0.3550
free energy = -0.242913912101E+04 energy without entropy= -0.242922122537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1468370E-01 (-0.1295894E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0230716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.0159 2.0159 0.8132 0.8132 0.5095 0.3807 0.3807
free energy = -0.242912443731E+04 energy without entropy= -0.242921593106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.9614652E-02 (-0.1087609E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0231377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
2.3806 2.3806 0.8851 0.8851 0.5256 0.5256 0.3554 0.4936
free energy = -0.242911482266E+04 energy without entropy= -0.242922905649E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) : 0.1484730E-01 (-0.5906223E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0228242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9049
1.8912 1.8912 0.7494 0.8179 0.8179 0.5807 0.5807 0.3595 0.4558
free energy = -0.242909997536E+04 energy without entropy= -0.242926475141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1272654E-01 (-0.9660813E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0229536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
1.9871 1.7616 1.7616 0.7698 0.7698 0.7302 0.5313 0.5313 0.3676 0.3995
free energy = -0.242911270190E+04 energy without entropy= -0.242923483316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1464108E-02 (-0.4663369E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
4.0442 1.6606 1.6606 1.3978 0.7044 0.7044 0.5357 0.5357 0.3612 0.4779
0.4779
free energy = -0.242911416601E+04 energy without entropy= -0.242923196890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.7831871E-02 (-0.1581651E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
6.3816 1.5615 1.5615 1.5785 0.7006 0.7006 0.5521 0.5521 0.5479 0.5479
0.3625 0.4387
free energy = -0.242912199788E+04 energy without entropy= -0.242921772187E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1482647E-01 (-0.1022592E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0229240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
5.8160 1.5609 1.5609 1.5277 0.7174 0.7174 0.5569 0.5569 0.6507 0.3620
0.4842 0.4571 0.2475
free energy = -0.242913682435E+04 energy without entropy= -0.242921945332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1927798E-02 (-0.1463117E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0235148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
5.5866 1.5587 1.5587 1.5710 0.7078 0.7078 0.5467 0.5467 0.6034 0.5163
0.3624 0.4414 0.3831 0.1199
free energy = -0.242913489655E+04 energy without entropy= -0.242921880020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.2814419E-02 (-0.4653005E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
5.6024 1.5428 1.5428 1.6342 0.5608 0.6997 0.6997 0.5478 0.5478 0.5665
0.3618 0.5027 0.4576 0.3193 0.3193
free energy = -0.242913208213E+04 energy without entropy= -0.242921724175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1114242E-02 (-0.7763553E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
5.8856 1.5302 1.5302 1.6433 0.6237 0.6987 0.6987 0.5550 0.5550 0.5438
0.5438 0.4453 0.3621 0.3729 0.3729 0.2143
free energy = -0.242913319637E+04 energy without entropy= -0.242921771949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3175526E-02 (-0.1908398E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
5.3728 1.5496 1.5496 1.6207 0.6474 0.6474 0.7016 0.7016 0.5615 0.5615
0.4211 0.4211 0.5591 0.5591 0.4282 0.3672 0.3469
free energy = -0.242913637190E+04 energy without entropy= -0.242921958862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 19) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1907659E-02 (-0.1649109E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
4.6648 1.5778 1.5778 1.6610 1.2023 1.2023 0.6963 0.6963 0.6296 0.6296
0.6512 0.5113 0.5113 0.3610 0.4520 0.4520 0.4677 0.4677
free energy = -0.242913446424E+04 energy without entropy= -0.242921845722E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 20) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.1758402E-02 (-0.4310918E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
4.6227 1.5746 1.5746 1.6564 1.1719 1.1719 0.6953 0.6953 0.6241 0.6241
0.6580 0.5123 0.5123 0.3610 0.4513 0.4513 0.4695 0.4695 0.0787
free energy = -0.242913270584E+04 energy without entropy= -0.242921782705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 21) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.6651422E-03 (-0.2536936E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
4.5561 1.5721 1.5721 1.3245 1.7650 0.9379 0.9379 0.7398 0.7398 0.6463
0.6463 0.4620 0.4620 0.6255 0.5330 0.5330 0.4546 0.4546 0.3612 0.3070
free energy = -0.242913204069E+04 energy without entropy= -0.242921738915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1299466E-04 (-0.4271074E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
3.7931 3.7931 1.5855 1.5855 1.8188 1.0729 1.0729 0.8271 0.8271 0.8206
0.8206 0.6148 0.6148 0.4569 0.4569 0.5884 0.5884 0.4428 0.4428 0.3609
0.3256
free energy = -0.242913205369E+04 energy without entropy= -0.242921718389E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 23) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) : 0.6004565E-02 (-0.4281083E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
3.9322 3.9322 1.5813 1.5813 1.8175 1.0897 1.0897 0.8320 0.8320 0.8460
0.8460 0.6051 0.6051 0.4558 0.4558 0.5657 0.5657 0.4394 0.4394 0.3608
0.3284 0.3284
free energy = -0.242912604912E+04 energy without entropy= -0.242921583561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 24) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.3118110E-02 (-0.5970336E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0226714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
4.0120 4.0120 1.8753 1.5816 1.5816 1.1092 1.1092 0.8294 0.8294 0.8710
0.8710 0.5999 0.5999 0.5681 0.5681 0.4533 0.4533 0.4416 0.4416 0.3609
0.3635 0.3635 0.2715
free energy = -0.242912293101E+04 energy without entropy= -0.242921829817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 25) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) : 0.4818383E-02 (-0.1386127E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
4.1407 4.1407 2.0198 1.5534 1.5534 1.1362 1.1362 0.8530 0.8530 0.8037
0.8037 0.5360 0.5360 0.6031 0.6031 0.4590 0.4590 0.5770 0.5770 0.4220
0.4220 0.4071 0.3629 0.3515
free energy = -0.242911811263E+04 energy without entropy= -0.242922614884E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.3219695E-02 (-0.5113381E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
4.1410 4.1410 2.0343 1.5635 1.5635 1.1763 1.1763 0.8021 0.8021 0.7846
0.7846 0.7156 0.7156 0.6454 0.6454 0.5992 0.5992 0.4588 0.4588 0.4395
0.4395 0.3609 0.3524 0.3524 0.3001
free energy = -0.242911489294E+04 energy without entropy= -0.242923567440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 27) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) : 0.1252158E-01 ( 0.3057940E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0221467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
4.0294 4.0294 2.0674 1.5948 1.5948 1.1603 1.1603 0.8017 0.8017 0.7214
0.7214 0.7126 0.7126 0.6465 0.6465 0.6192 0.6192 0.4588 0.4588 0.2174
0.4402 0.4402 0.3609 0.3614 0.3614 0.3039
free energy = -0.242910237136E+04 energy without entropy= -0.242926667297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2490985E-02 (-0.5042511E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0220657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
4.0118 4.0118 1.9329 1.5925 1.5925 1.1593 1.1593 0.7773 0.7773 0.4266
0.7900 0.7900 0.7140 0.7140 0.6775 0.6775 0.5879 0.5879 0.4580 0.4580
0.4397 0.4397 0.3609 0.3527 0.3527 0.2849 0.2473
free energy = -0.242910486235E+04 energy without entropy= -0.242926205926E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 29) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4470622E-04 (-0.2800305E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0220717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
3.9813 3.9813 1.9218 1.5929 1.5929 1.1591 1.1591 0.5517 0.7486 0.7486
0.8131 0.8131 0.7278 0.7278 0.6597 0.6597 0.5915 0.5915 0.4570 0.4570
0.4396 0.4396 0.3609 0.3430 0.3430 0.2973 0.2270 0.2270
free energy = -0.242910490705E+04 energy without entropy= -0.242926181417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 30) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1841515E-02 (-0.1385414E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
3.7929 3.7929 2.0046 1.6005 1.6005 1.1866 1.1866 0.9023 0.6923 0.6923
0.7559 0.7559 0.7812 0.7812 0.6714 0.6714 0.6209 0.6209 0.4689 0.4689
0.4539 0.4539 0.4291 0.4165 0.4165 0.3612 0.3566 0.3566 0.3250
free energy = -0.242910674857E+04 energy without entropy= -0.242925604083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 31) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.4861780E-03 (-0.2612174E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0225720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
3.7865 3.7865 2.1534 1.5677 1.5677 1.1925 1.1925 1.0976 0.7312 0.7312
0.8112 0.8112 0.7303 0.7303 0.6751 0.6751 0.5867 0.5867 0.5130 0.5130
0.4724 0.4724 0.3510 0.3510 0.3933 0.3933 0.3934 0.3934 0.3589 0.3197
free energy = -0.242910626239E+04 energy without entropy= -0.242925309720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 32) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) : 0.1704029E-02 (-0.1293861E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0224337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
3.6618 3.6618 2.1377 1.5593 1.5593 1.3657 1.1963 1.1963 0.7691 0.7691
0.8204 0.8204 0.7306 0.7306 0.6695 0.6695 0.5705 0.5705 0.5971 0.5971
0.4625 0.4625 0.4137 0.4137 0.4063 0.3615 0.3599 0.3599 0.3261 0.3194
0.3194
free energy = -0.242910455836E+04 energy without entropy= -0.242925757171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 33) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1422488E-02 (-0.7382499E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0224367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
3.8062 3.8062 2.1657 1.5581 1.5581 1.1988 1.1988 0.8029 0.8029 0.8109
0.8109 0.8248 0.8248 0.7275 0.7275 0.6828 0.6828 0.5761 0.5761 0.4621
0.4621 0.5795 0.5795 0.3624 0.3624 0.3773 0.3773 0.4188 0.4188 0.4253
0.3611 0.3232
free energy = -0.242910598085E+04 energy without entropy= -0.242925331897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 34) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) : 0.2577879E-02 (-0.2111099E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0223764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
3.6961 3.6961 2.1595 1.5940 1.5812 1.5812 1.1754 1.1754 0.8076 0.8076
0.7749 0.7749 0.8243 0.8243 0.7162 0.7162 0.6817 0.6817 0.5566 0.5566
0.4594 0.4594 0.5606 0.5606 0.3916 0.3916 0.4428 0.4244 0.4244 0.3610
0.3849 0.3849 0.3228
free energy = -0.242910340297E+04 energy without entropy= -0.242926117601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 35) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3325127E-03 (-0.4385278E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0222805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
3.7235 3.7235 2.1535 1.5539 1.5835 1.5835 1.1777 1.1777 0.8020 0.8020
0.7838 0.7838 0.8319 0.8319 0.7199 0.7199 0.6869 0.6869 0.5643 0.5643
0.4598 0.4598 0.5595 0.5595 0.3880 0.3880 0.4383 0.4224 0.4224 0.3611
0.3851 0.3851 0.3232 0.0932
free energy = -0.242910373548E+04 energy without entropy= -0.242926038709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 36) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.1793296E-02 (-0.8785953E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0223762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
3.7098 3.7098 1.7192 2.0307 1.5926 1.5926 1.1817 1.1817 0.8867 0.8867
0.7908 0.7908 0.8811 0.8811 0.7427 0.7427 0.6468 0.6468 0.5716 0.5716
0.5619 0.5619 0.4996 0.4996 0.4434 0.4434 0.4169 0.4169 0.4579 0.4345
0.4345 0.3610 0.3893 0.3893 0.3218
free energy = -0.242910194219E+04 energy without entropy= -0.242926405207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 37) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.5658786E-03 (-0.1363675E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
3.5506 3.5506 2.2191 1.9917 1.6016 1.6016 1.1842 1.1842 0.9922 0.9922
0.8452 0.8452 0.9472 0.9472 0.7711 0.7711 0.6771 0.6771 0.6371 0.6371
0.5761 0.5761 0.4550 0.4550 0.5433 0.5433 0.3968 0.3968 0.3860 0.3860
0.4236 0.4236 0.4374 0.3610 0.4077 0.3211
free energy = -0.242910137631E+04 energy without entropy= -0.242926406687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 38) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1138510E-02 (-0.9784806E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0227242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
3.5454 3.1239 3.1239 2.0083 1.6301 1.6301 1.1815 1.1815 1.1067 1.1067
0.9198 0.9198 0.9872 0.9872 0.8138 0.8138 0.7224 0.7224 0.6545 0.6545
0.5798 0.5798 0.4561 0.4561 0.5567 0.5567 0.3927 0.3927 0.4390 0.4390
0.4626 0.4409 0.4409 0.3610 0.3867 0.3867 0.3215
free energy = -0.242910023780E+04 energy without entropy= -0.242926557120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 39) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6680708E-02 (-0.2498531E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
3.8078 3.1111 3.1111 2.0271 1.6537 1.6537 1.1914 1.1914 1.1349 1.1349
0.9204 0.9204 1.0060 1.0060 0.8198 0.8198 0.7212 0.7212 0.6498 0.6498
0.5769 0.5769 0.4562 0.4562 0.5624 0.5624 0.3928 0.3928 0.4437 0.4437
0.4620 0.4397 0.4397 0.3610 0.3899 0.3899 0.3216 0.1827
free energy = -0.242910691850E+04 energy without entropy= -0.242924827569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 40) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3762167E-03 (-0.2058756E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
3.9734 3.0989 3.0989 2.0343 1.6658 1.6658 1.1918 1.1918 1.1461 1.1461
0.9195 0.9195 1.0172 1.0172 0.8185 0.8185 0.7204 0.7204 0.6434 0.6434
0.5742 0.5742 0.4561 0.4561 0.5609 0.5609 0.3930 0.3930 0.4512 0.4512
0.4623 0.4365 0.4365 0.3610 0.3896 0.3896 0.3217 0.0453 0.2018
free energy = -0.242910729472E+04 energy without entropy= -0.242924848372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 41) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.6337874E-03 (-0.8480863E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0230538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
4.3398 3.0391 3.0391 2.1340 1.7204 1.7204 1.1660 1.1660 1.1920 1.1920
1.0217 1.0217 0.8802 0.8802 0.8389 0.8389 0.7095 0.7095 0.6644 0.6644
0.5831 0.5831 0.4565 0.4565 0.5357 0.5357 0.3920 0.3920 0.4688 0.4455
0.4455 0.3610 0.4113 0.4113 0.4033 0.4033 0.3217 0.2970 0.2970 0.2294
free energy = -0.242910792851E+04 energy without entropy= -0.242924703189E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 42) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.4290052E-03 ( 0.2253752E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0229884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
4.7596 2.9845 2.9845 2.1354 1.8227 1.8227 1.1891 1.1891 1.2023 1.2023
0.9655 0.9655 0.7939 0.7939 0.8745 0.8745 0.7157 0.7157 0.6414 0.6414
0.6349 0.6349 0.5646 0.5646 0.4563 0.4563 0.5488 0.5488 0.3917 0.3917
0.4597 0.4597 0.4613 0.4327 0.4327 0.3610 0.3880 0.3880 0.3218 0.2308
0.2386
free energy = -0.242910749950E+04 energy without entropy= -0.242924819340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 43) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) : 0.6127186E-03 (-0.4591803E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0229874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
5.1625 2.9125 2.9125 2.1085 1.9124 1.9124 1.2038 1.2038 1.2115 1.2115
0.8083 0.8083 0.9065 0.9065 0.9845 0.9845 0.7933 0.7933 0.7095 0.7095
0.6539 0.6539 0.4560 0.4560 0.5599 0.5599 0.5304 0.5304 0.3934 0.3934
0.4667 0.4667 0.4917 0.4467 0.4467 0.3610 0.3762 0.3762 0.3217 0.3053
0.3053 0.2573
free energy = -0.242910688678E+04 energy without entropy= -0.242924953224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 44) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) :-0.1195121E-02 ( 0.9510852E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0229960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
5.1019 2.9192 2.9192 2.1092 1.8933 1.8933 1.2010 1.2010 1.2094 1.2094
0.8084 0.8084 0.9049 0.9049 0.9768 0.9768 0.7847 0.7847 0.7140 0.7140
0.1675 0.6567 0.6567 0.4559 0.4559 0.5601 0.5601 0.5302 0.5302 0.3932
0.3932 0.4700 0.4700 0.4960 0.4446 0.4446 0.3610 0.3740 0.3740 0.3216
0.3160 0.3160 0.2545
free energy = -0.242910808191E+04 energy without entropy= -0.242924655990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 45) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1040469E-02 (-0.4310338E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
5.1682 2.9091 2.9091 2.1108 1.9147 1.9147 1.2030 1.2030 1.2116 1.2116
0.7716 0.7716 0.8743 0.8743 0.9616 0.9616 0.7810 0.7810 0.7290 0.7290
0.4670 0.4670 0.6593 0.6593 0.4559 0.4559 0.5528 0.5528 0.5402 0.5402
0.3929 0.3929 0.4724 0.4724 0.5037 0.4404 0.4404 0.3754 0.3754 0.3609
0.3201 0.3248 0.3248 0.2532
free energy = -0.242910704144E+04 energy without entropy= -0.242924916781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 46) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2079001E-03 (-0.1870436E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
5.0105 5.0105 2.3886 2.3886 1.9263 1.9263 1.9275 1.9275 0.8135 0.8135
0.8746 0.8746 0.9451 0.9451 0.7681 0.7681 0.8910 0.8910 0.1492 0.6966
0.6966 0.3824 0.3824 0.5443 0.5443 0.2294 0.2294 0.5474 0.5474 0.3747
0.3747 0.1866 0.5661 0.2977 0.2977 0.3791 0.3791 0.4710 0.4549 0.4549
free energy = -0.242910683354E+04 energy without entropy= -0.242924966736E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 47) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.5823793E-03 (-0.5453112E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
5.6095 5.6095 2.2008 2.2008 2.2295 2.2295 1.9895 1.9895 0.8052 0.8052
0.8182 0.8182 1.0552 1.0552 0.6691 0.6691 0.8686 0.8686 0.6205 0.6205
0.6975 0.6975 0.0150 0.5685 0.5685 0.3719 0.3719 0.2179 0.2179 0.5465
0.5465 0.5829 0.5829 0.4092 0.4092 0.2896 0.2896 0.4511 0.4511 0.4714
0.3486
free energy = -0.242910625116E+04 energy without entropy= -0.242925074882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 48) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2074710E-03 (-0.3603048E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
6.0480 6.0480 2.1725 2.1725 2.2385 2.2385 2.0374 2.0374 0.8286 0.8286
0.9680 0.9680 1.1091 1.1091 0.6200 0.6200 0.7529 0.7529 0.8324 0.8324
0.5266 0.5266 0.4779 0.4779 0.0910 0.0910 0.5835 0.5835 0.5208 0.5208
0.2114 0.2114 0.5995 0.5995 0.4820 0.4820 0.4830 0.2861 0.2861 0.3647
0.3647 0.3891
free energy = -0.242910645863E+04 energy without entropy= -0.242925022429E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 49) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) : 0.4908384E-02 (-0.5532564E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
5.8331 5.8331 2.3617 2.3617 2.2538 2.2538 2.0043 2.0043 0.8684 0.8684
1.0958 1.0958 1.0460 1.0460 0.3278 0.3278 0.8187 0.8187 0.8779 0.8779
0.5784 0.5784 0.5573 0.5573 0.6588 0.6588 0.1835 0.1835 0.2594 0.2594
0.6198 0.6198 0.5161 0.5161 0.2710 0.2710 0.3301 0.3301 0.4204 0.4204
0.4634 0.4630 0.4630
free energy = -0.242910155024E+04 energy without entropy= -0.242926106242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 50) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3359138E-03 (-0.5784139E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
5.6970 5.6970 2.3356 2.3356 2.2620 2.2620 2.0212 2.0212 0.8837 0.8837
1.0221 1.0221 1.1817 1.1817 0.5352 0.5352 0.8731 0.8731 0.7623 0.7623
0.5955 0.5955 0.7103 0.7103 0.5692 0.5692 0.0002 0.1697 0.1697 0.6165
0.6165 0.5223 0.5223 0.2422 0.2422 0.3553 0.3553 0.4077 0.4077 0.4797
0.4797 0.4717 0.2833 0.3295
free energy = -0.242910121433E+04 energy without entropy= -0.242926171345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 51) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) : 0.6234776E-03 (-0.3016346E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
5.1492 3.3503 2.5632 2.5632 2.0514 1.5949 1.5949 1.4143 0.7827 0.7827
0.9737 0.9737 1.1830 1.1830 0.9751 0.6457 0.6457 0.8332 0.8332 0.8380
0.4018 0.4018 0.5944 0.5944 0.0628 0.6667 0.1861 0.1861 0.5144 0.5144
0.4443 0.4443 0.4063 0.4063 0.3727 0.3727 0.2080 0.2080 0.1913 0.1913
free energy = -0.242910059085E+04 energy without entropy= -0.242926298005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 52) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.3775171E-02 (-0.5718541E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
5.8954 2.3190 2.3190 2.3439 2.3439 2.2699 2.2699 0.9792 0.9792 1.2037
1.2037 0.8024 0.8024 0.8447 0.8447 1.0264 0.9208 0.9208 0.8342 0.8342
0.0700 0.2838 0.2838 0.5574 0.5574 0.0564 0.2420 0.2420 0.5001 0.5001
0.6110 0.1623 0.3503 0.3503 0.4723 0.4723 0.5110 0.5110 0.4436 0.3114
0.3409
free energy = -0.242910436602E+04 energy without entropy= -0.242925423546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 53) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1594936E-03 (-0.2781243E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
6.2357 2.1468 2.1468 2.2812 2.2812 2.2469 2.2469 1.0363 1.0363 1.2008
1.2008 0.8002 0.8002 0.8572 0.8572 1.0508 0.9420 0.9420 0.8292 0.8292
0.1224 0.2812 0.2812 0.5536 0.5536 0.1085 0.1085 0.2775 0.2775 0.5338
0.5338 0.1131 0.6111 0.3507 0.3507 0.4791 0.4791 0.5003 0.5003 0.4538
0.3097 0.3327
free energy = -0.242910420653E+04 energy without entropy= -0.242925490424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 54) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1569270E-02 (-0.1028714E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
6.2209 2.3628 2.3628 2.4563 2.1456 2.1456 2.1248 1.0844 1.0844 1.3789
1.1699 1.1699 0.8309 0.8309 0.7767 0.7767 0.2487 0.8763 0.8763 0.3704
0.3704 0.7694 0.7694 0.5470 0.5470 0.0726 0.0726 0.1356 0.1356 0.6285
0.3501 0.3501 0.5463 0.5463 0.5024 0.5024 0.3221 0.3221 0.4778 0.4778
0.4218 0.3176 0.3849
free energy = -0.242910263726E+04 energy without entropy= -0.242925837533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 55) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1793087E-02 (-0.1306172E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
4.3485 4.3485 2.3254 2.3254 2.4481 2.0751 2.0751 2.0504 1.0460 1.0460
1.2335 1.2335 1.3690 0.8431 0.8431 0.7878 0.7878 0.2203 0.8157 0.8157
0.4109 0.4109 0.8625 0.7549 0.7549 0.5550 0.5550 0.0666 0.0666 0.1856
0.1856 0.4925 0.4925 0.5998 0.3790 0.3790 0.1844 0.5082 0.5082 0.4394
0.4394 0.3401 0.3401 0.3472
free energy = -0.242910443035E+04 energy without entropy= -0.242925433928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 56) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.1661543E-02 (-0.3005271E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
5.0757 2.3309 2.3309 2.4150 2.4150 1.4562 1.9699 1.9699 1.3291 1.3291
1.2642 0.9737 0.9737 1.0086 0.2918 0.6612 0.6612 0.7324 0.7324 0.2074
0.2074 0.3670 0.3670 0.6976 0.5319 0.5319 0.6112 0.6112 0.5802 0.5802
0.2926 0.2926 0.1289 0.1289 0.1936 0.1936 0.4945 0.3378 0.3378 0.3603
free energy = -0.242910276880E+04 energy without entropy= -0.242925850941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 57) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9869484E-02 (-0.3215642E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
5.0688 2.0465 2.2794 2.2794 2.3994 2.3994 1.9847 1.9847 1.3189 1.3189
1.1716 0.9805 0.9805 1.0447 0.2455 0.5211 0.5211 0.5662 0.5662 0.7151
0.7151 0.7206 0.6011 0.6011 0.6335 0.6335 0.3870 0.3870 0.1000 0.1000
0.0802 0.2629 0.2629 0.5632 0.5632 0.2320 0.2320 0.3294 0.3294 0.4544
0.3816
free energy = -0.242911263829E+04 energy without entropy= -0.242923428118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 58) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1241755E-02 (-0.4756955E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
5.0803 2.0981 2.0556 2.0556 2.4058 2.4058 1.9643 1.9643 1.3476 1.3476
0.9864 0.9864 0.7315 0.7315 1.1283 1.0363 0.2593 0.7183 0.7183 0.4862
0.4862 0.6158 0.6158 0.6423 0.6423 0.6631 0.6631 0.1023 0.1023 0.0582
0.2745 0.2745 0.3548 0.3548 0.2068 0.2068 0.4901 0.4901 0.4032 0.2963
0.2963 0.2811
free energy = -0.242911388004E+04 energy without entropy= -0.242923337247E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 59) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.8157407E-03 (-0.4362602E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
5.6247 3.2587 2.3780 2.3780 2.3795 2.3795 1.9779 1.9779 1.3751 1.3751
1.1367 1.1367 0.9595 0.9595 0.2748 1.0468 1.0205 0.6254 0.6254 0.4679
0.4679 0.2167 0.2167 0.5998 0.5998 0.6813 0.6441 0.6441 0.0915 0.0915
0.4284 0.4284 0.2619 0.2619 0.1642 0.2446 0.2446 0.5228 0.5228 0.3420
0.3420 0.4023 0.5115
free energy = -0.242911469578E+04 energy without entropy= -0.242923150859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 60) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.2853082E-02 (-0.2207287E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
3.9932 3.2328 3.2328 2.3773 2.5611 2.3989 1.8886 1.8886 1.5043 1.5043
1.4786 0.9770 0.9770 1.0463 0.9356 0.9356 0.2970 0.5743 0.5743 0.2985
0.2985 0.4729 0.4729 0.5995 0.5995 0.7333 0.6745 0.6745 0.6662 0.5870
0.5870 0.1328 0.1328 0.1017 0.2664 0.2664 0.2470 0.2470 0.3571 0.3571
0.5075 0.4234 0.4234 0.3915
free energy = -0.242911754887E+04 energy without entropy= -0.242922527667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 61) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.9623746E-02 (-0.2984558E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
3.1702 2.6302 2.6302 2.0359 2.0359 1.9905 1.3707 1.3707 1.5756 0.6979
1.2302 0.9757 0.9757 0.8232 0.8232 0.9123 0.9123 0.3587 0.7846 0.7846
0.6893 0.6485 0.6485 0.0489 0.1918 0.1918 0.3082 0.3082 0.3899 0.3899
0.2724 0.2724 0.4634 0.4634 0.3620 0.3620 0.3274 0.3274 0.3252 0.3252
free energy = -0.242912717261E+04 energy without entropy= -0.242921578169E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 62) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.3008238E-01 (-0.2102958E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0219286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
3.7200 1.8491 2.6323 2.6323 2.0225 2.0225 1.9559 1.4142 1.4142 1.6319
1.2622 0.9803 0.9803 1.0001 1.0001 0.7684 0.7684 0.8216 0.8216 0.2445
0.6332 0.6332 0.6541 0.3451 0.3451 0.4005 0.4005 0.0463 0.0806 0.0806
0.1460 0.2697 0.2697 0.4462 0.4462 0.3105 0.3105 0.3714 0.3714 0.4527
0.4527
free energy = -0.242915725499E+04 energy without entropy= -0.242923733278E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 63) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1381033E-01 (-0.4859562E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0218950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
3.8637 1.8690 2.5913 2.5913 2.0391 2.0391 1.9643 1.4679 1.4679 1.6346
1.2773 1.0600 1.0600 0.9284 0.9284 0.7735 0.7735 0.8263 0.8263 0.2460
0.7472 0.6181 0.6181 0.2900 0.2900 0.0396 0.0396 0.0654 0.4010 0.4010
0.3290 0.3290 0.1940 0.1940 0.4286 0.4286 0.2806 0.2806 0.4614 0.4614
0.3704 0.3704
free energy = -0.242917106532E+04 energy without entropy= -0.242925080307E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 64) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.3187623E-03 (-0.3023305E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0219617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
3.8941 2.0642 2.5872 2.5872 2.0109 2.0109 1.9622 1.4894 1.4894 1.6341
1.2517 1.0770 1.0770 0.9064 0.9064 0.7536 0.7536 0.8192 0.8192 0.2401
0.7608 0.6234 0.6234 0.3170 0.3170 0.4458 0.4458 0.3357 0.3357 0.0097
0.0752 0.0752 0.0678 0.2492 0.2492 0.4253 0.4253 0.1760 0.2224 0.4715
0.4715 0.3477 0.4020
free energy = -0.242917074656E+04 energy without entropy= -0.242925049507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 65) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.2165038E-03 (-0.4670357E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0219033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
4.1617 2.0870 2.5874 2.5874 1.9926 1.9926 1.9678 1.4608 1.4608 1.6304
1.2457 1.0595 1.0595 0.8878 0.8878 0.7501 0.7501 0.8184 0.8184 0.7641
0.2402 0.6118 0.6118 0.4533 0.4533 0.3005 0.3005 0.4916 0.4916 0.4453
0.4453 0.3286 0.3286 0.0692 0.2587 0.2587 0.0458 0.1266 0.1266 0.1090
0.2118 0.2118 0.3532 0.3532
free energy = -0.242917096306E+04 energy without entropy= -0.242925070443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 66) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.1245250E-02 (-0.1376517E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0219751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
3.6281 2.4451 2.0074 1.9789 1.9789 1.1888 1.1888 1.3658 1.3658 1.4031
1.4031 0.7061 0.9082 0.9082 0.9224 0.9224 0.5573 0.5573 0.8042 0.8042
0.6471 0.6471 0.0956 0.3178 0.3178 0.0031 0.0445 0.2573 0.2573 0.0980
0.1972 0.1972 0.3903 0.3903 0.5141 0.5141 0.5192 0.4546 0.2900 0.2900
free energy = -0.242916971781E+04 energy without entropy= -0.242924949533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 67) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1668043E-01 (-0.1222973E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0211991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
3.7007 2.4317 2.0448 2.0448 1.8725 1.8725 0.9287 0.9287 1.5102 1.2383
1.2383 1.0295 1.0295 0.9845 0.9845 0.3921 0.5873 0.5873 0.8208 0.8208
0.5923 0.5923 0.6468 0.6468 0.0855 0.2462 0.2462 0.0250 0.0254 0.0847
0.0847 0.2314 0.2314 0.5196 0.5196 0.5531 0.4317 0.3089 0.3089 0.3351
0.3351
free energy = -0.242918639824E+04 energy without entropy= -0.242926582253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 68) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1723723E-03 (-0.2041417E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0214841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
3.4372 2.4530 2.0157 2.0157 1.0363 1.0363 1.7344 1.7344 1.2340 1.2340
1.5137 0.9683 0.9683 0.9864 0.9864 0.4120 0.5770 0.5770 0.9024 0.8207
0.7140 0.7140 0.5820 0.5820 0.2769 0.2769 0.0421 0.0357 0.0357 0.2324
0.2324 0.0408 0.0955 0.0955 0.5963 0.5100 0.5100 0.2958 0.2958 0.4234
0.3720 0.3720
free energy = -0.242918657062E+04 energy without entropy= -0.242926599420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 69) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) : 0.1380383E-02 (-0.2413624E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0215093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
3.4495 2.4457 1.4040 1.4040 2.1275 1.9116 1.9116 1.4611 1.4611 1.2261
1.2261 1.0848 1.0848 0.9983 0.9983 0.3479 0.3479 0.9350 0.3913 0.3913
0.5683 0.5683 0.7680 0.6976 0.6976 0.6205 0.5668 0.5668 0.0341 0.0201
0.0593 0.0593 0.2331 0.2331 0.1351 0.1351 0.4524 0.4524 0.3312 0.3312
0.4132 0.3246 0.3246
free energy = -0.242918519023E+04 energy without entropy= -0.242926463657E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 70) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) : 0.5027211E-03 (-0.2678308E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0214946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
3.5046 1.6205 1.6205 2.4214 1.9504 1.9504 2.0020 1.4841 1.4841 1.2420
1.2420 1.1841 1.1841 0.9457 0.9457 0.4121 0.4121 0.8130 0.8130 0.5526
0.5526 0.5897 0.5897 0.6544 0.6544 0.6417 0.6417 0.6357 0.2875 0.2875
0.4887 0.4147 0.4147 0.0385 0.2247 0.2247 0.0469 0.0469 0.0982 0.0982
0.3826 0.2842 0.2842 0.1994
free energy = -0.242918468751E+04 energy without entropy= -0.242926414154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 71) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.3380469E-02 (-0.7909368E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0216204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
3.8659 2.7582 2.4939 1.9762 1.9762 1.7986 1.7986 1.2919 1.2919 0.9284
0.9284 1.1103 1.1103 1.1773 0.3744 0.8767 0.8767 0.2928 0.2928 0.7655
0.7655 0.6528 0.6528 0.0817 0.0817 0.0691 0.0691 0.0736 0.1752 0.1752
0.2643 0.2643 0.5656 0.5656 0.3495 0.3495 0.4874 0.4566 0.3219 0.2922
free energy = -0.242918130704E+04 energy without entropy= -0.242926082407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 72) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.2561666E-01 (-0.4522743E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
3.8425 2.7295 2.4984 1.9405 1.9405 1.8449 1.8449 1.2279 1.2279 1.1618
1.1618 1.1523 0.7813 0.7813 0.8985 0.8985 0.3796 0.7548 0.7548 0.7618
0.7618 0.3001 0.3001 0.6626 0.5602 0.5602 0.4850 0.4850 0.3184 0.3184
0.0543 0.0543 0.1893 0.1893 0.0626 0.0626 0.0739 0.3029 0.3029 0.3082
0.3082
free energy = -0.242915569038E+04 energy without entropy= -0.242923601427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 73) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1448737E-02 (-0.9327192E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0221718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
3.8318 2.6659 2.4673 1.9273 1.9273 1.8641 1.8641 1.2752 1.2752 1.1689
1.1689 0.8679 0.8679 1.1355 0.8835 0.8835 0.7536 0.7536 0.3665 0.7611
0.7611 0.7043 0.2790 0.2790 0.5467 0.5467 0.1068 0.1068 0.4721 0.4721
0.4653 0.2002 0.2002 0.2438 0.2438 0.0737 0.0737 0.0777 0.1218 0.2986
0.2986 0.3349
free energy = -0.242915424165E+04 energy without entropy= -0.242923470351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 74) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) : 0.2401118E-02 (-0.2466507E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0224358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
4.0898 2.6584 2.4767 1.9032 1.9032 1.9313 1.9313 1.3222 1.3222 0.9923
0.9923 1.1466 1.1466 1.1371 0.3814 0.8606 0.8606 0.7399 0.7399 0.3416
0.3416 0.7587 0.7587 0.7040 0.5525 0.5525 0.4932 0.4932 0.3795 0.3795
0.4623 0.0526 0.0526 0.1866 0.1866 0.2334 0.2334 0.3116 0.3116 0.3021
0.0781 0.0781 0.0701
free energy = -0.242915184053E+04 energy without entropy= -0.242923248600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 75) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) : 0.3231017E-02 (-0.2529667E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
4.3297 2.6270 2.4695 1.9450 1.9450 1.9083 1.9083 1.4126 1.4126 0.9813
0.9813 1.1523 1.1523 1.1364 0.8627 0.8627 0.6298 0.6298 0.6638 0.6638
0.7683 0.7683 0.7355 0.2114 0.2062 0.2062 0.2026 0.2026 0.5495 0.5495
0.4887 0.4887 0.2428 0.2428 0.0664 0.0664 0.0727 0.1871 0.1871 0.4447
0.2935 0.2935 0.2994 0.3748
free energy = -0.242914860951E+04 energy without entropy= -0.242922955114E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 76) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) : 0.6052319E-02 (-0.7641970E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
4.8757 2.5248 2.2722 2.2722 2.0959 2.0959 1.6917 1.6917 1.0500 1.0500
1.1281 1.1281 1.0609 1.0609 0.7147 0.7147 0.7970 0.6614 0.6614 0.7010
0.7010 0.2052 0.2908 0.2908 0.4795 0.4795 0.4865 0.4865 0.0939 0.0939
0.2521 0.2521 0.0601 0.0601 0.1283 0.1283 0.1613 0.3223 0.3223 0.3319
free energy = -0.242914255719E+04 energy without entropy= -0.242922433888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 77) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.1631627E-01 (-0.6246084E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
4.6841 2.5456 2.2972 2.2972 2.1086 2.1086 1.6580 1.6580 1.5790 0.9714
0.9714 1.2202 1.2202 1.0906 0.8767 0.8767 0.2550 0.3601 0.3601 0.6136
0.6136 0.6662 0.6662 0.6004 0.6004 0.4398 0.4398 0.4373 0.4373 0.2991
0.2991 0.3025 0.3025 0.0598 0.0598 0.0685 0.0685 0.1438 0.1438 0.1560
0.3116
free energy = -0.242912624092E+04 energy without entropy= -0.242921520660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 78) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.9353928E-03 (-0.1353053E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0226866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
4.8840 2.4845 2.2765 2.2765 2.1264 2.1264 1.7320 1.6358 1.6358 1.2282
1.2282 0.9551 0.9551 1.0859 0.8962 0.8962 0.2928 0.4061 0.4061 0.6368
0.6368 0.6538 0.6538 0.5666 0.5666 0.4309 0.4309 0.2916 0.2916 0.4153
0.4153 0.0389 0.0389 0.0779 0.0779 0.1328 0.1328 0.2274 0.2274 0.1771
0.3493 0.3493
free energy = -0.242912530553E+04 energy without entropy= -0.242921682033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 79) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.4051480E-03 (-0.6181147E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
4.8280 2.4038 2.3381 2.3381 2.1023 2.1023 1.6720 1.6720 1.6916 1.2065
1.2065 0.9420 0.9420 1.2094 0.8986 0.8986 0.6425 0.6425 0.4563 0.4563
0.6418 0.6418 0.5778 0.5778 0.2344 0.2344 0.1328 0.4510 0.4510 0.4269
0.4269 0.1041 0.1041 0.2555 0.2555 0.0598 0.0598 0.3949 0.3949 0.1879
0.1879 0.2377 0.1225
free energy = -0.242912490038E+04 energy without entropy= -0.242921707061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 80) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) :-0.4526762E-03 (-0.1273655E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0228594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
4.7931 2.3919 2.3150 2.3150 2.0972 2.0972 1.7232 1.7232 1.6893 1.1075
1.1075 1.3815 1.2620 1.2620 0.9716 0.9716 0.6588 0.6588 0.2463 0.2463
0.1307 0.6306 0.6306 0.6437 0.6437 0.5954 0.5954 0.4675 0.4675 0.1579
0.1579 0.2373 0.2373 0.0562 0.0562 0.0960 0.0960 0.4530 0.4530 0.3597
0.3597 0.4265 0.4265 0.2280
free energy = -0.242912535305E+04 energy without entropy= -0.242921688376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 81) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1247910E-02 (-0.1141011E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
4.6059 2.4903 2.4903 2.3501 2.2355 2.0092 2.0092 1.7675 1.5448 1.0388
1.0388 0.7599 0.7599 1.0182 0.8655 0.8655 0.8641 0.6820 0.6820 0.2185
0.6307 0.6307 0.2623 0.2623 0.1398 0.1398 0.6215 0.5747 0.5747 0.4170
0.4170 0.4076 0.3353 0.3353 0.2222 0.2222 0.0107 0.0869 0.0869 0.1207
free energy = -0.242912660096E+04 energy without entropy= -0.242921654104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 82) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7160264E-03 (-0.6157071E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
4.6606 2.4664 2.4664 2.2053 2.0340 2.0340 1.8159 1.8159 1.7713 1.0462
1.0462 1.2288 0.7445 0.7445 0.9272 0.9272 0.7662 0.7662 0.3104 0.3104
0.6756 0.6756 0.6010 0.6010 0.1427 0.4449 0.4449 0.4290 0.4290 0.4584
0.4584 0.4289 0.1995 0.1995 0.0256 0.0256 0.2260 0.2260 0.1076 0.1076
0.1616
free energy = -0.242912731699E+04 energy without entropy= -0.242921647138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 83) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.3092000E-04 (-0.8614171E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
4.1062 2.4388 2.4388 2.2847 1.9944 1.9944 1.9093 1.9093 1.7897 1.4054
1.0589 1.0589 1.0053 1.0053 0.6473 0.6473 0.7918 0.7918 0.7155 0.7155
0.6058 0.6058 0.1553 0.2799 0.2799 0.1887 0.1887 0.5501 0.4980 0.4980
0.4026 0.4026 0.4165 0.3681 0.3681 0.2323 0.2323 0.0270 0.0096 0.0913
0.0913 0.0977
free energy = -0.242912734791E+04 energy without entropy= -0.242921647776E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 84) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) : 0.1054627E-02 (-0.1302920E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
4.0921 2.7149 2.4424 2.4424 2.2880 2.2880 1.8205 1.6191 1.6191 1.4271
1.0374 1.0374 1.1544 0.6595 0.6595 0.9929 0.9929 0.8330 0.8330 0.7146
0.7146 0.6073 0.6073 0.1818 0.2748 0.2748 0.1542 0.1542 0.5727 0.5154
0.5154 0.4106 0.4001 0.4001 0.3948 0.3948 0.2278 0.2278 0.0367 0.0080
0.0877 0.0877 0.1157
free energy = -0.242912629328E+04 energy without entropy= -0.242921657222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 85) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1686979E-03 (-0.9132908E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
4.0972 2.7149 2.3945 2.3945 2.3043 2.3043 1.8678 1.8678 1.8022 1.4996
0.7881 0.7881 1.0286 1.0286 1.0039 0.9807 0.9807 0.8150 0.8150 0.2106
0.6746 0.6746 0.1847 0.1847 0.6367 0.6367 0.6018 0.2473 0.2473 0.0363
0.5123 0.5123 0.0075 0.0451 0.1234 0.1234 0.2306 0.2306 0.3668 0.3668
0.4001 0.4001 0.3459 0.3459
free energy = -0.242912612459E+04 energy without entropy= -0.242921654863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 86) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.6900911E-03 (-0.1151139E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
2.3916 2.3916 2.1962 2.1962 2.3753 2.2355 1.2462 1.2462 1.5143 1.5143
1.5424 1.5424 1.1335 1.1335 1.0063 1.0063 0.6046 0.6046 0.7086 0.1689
0.2339 0.2339 0.5927 0.5927 0.5055 0.5055 0.4672 0.4672 0.3517 0.3517
0.3971 0.3971 0.2021 0.2021 0.2259 0.1400 0.1400 0.0369 0.0244 0.0062
free energy = -0.242912543449E+04 energy without entropy= -0.242921665212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 87) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.1612773E-02 (-0.1423481E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
4.0698 2.4304 2.4304 2.3119 2.1164 2.1164 1.6965 1.6965 1.6433 1.4230
1.0575 1.0575 1.2299 1.2299 0.9495 0.9495 0.2930 0.2930 0.1685 0.7812
0.6114 0.6114 0.6701 0.6014 0.6014 0.5062 0.5062 0.4933 0.4933 0.3031
0.3031 0.2575 0.2575 0.3315 0.3315 0.2354 0.0301 0.0074 0.0313 0.1259
0.0815
free energy = -0.242912382172E+04 energy without entropy= -0.242921725931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 88) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.2027004E-02 (-0.3961467E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
3.8615 2.4580 2.4580 2.3116 2.0959 2.0959 1.7527 1.7527 1.5403 1.5403
1.1066 1.1066 1.1466 1.1466 0.9398 0.9398 0.3425 0.3425 0.7787 0.7787
0.6222 0.6222 0.2195 0.5948 0.5948 0.3826 0.3826 0.5114 0.5114 0.4956
0.4956 0.3639 0.3639 0.2248 0.2248 0.2381 0.1210 0.1210 0.0502 0.0502
0.0093 0.0084
free energy = -0.242912179472E+04 energy without entropy= -0.242921868803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 89) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.2132563E-03 (-0.4712045E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
3.2639 2.5572 2.5572 2.2918 2.0811 2.0811 1.8060 1.8060 1.5688 1.5688
1.1100 1.1100 1.1777 1.1777 0.9356 0.9356 0.3576 0.3576 0.7814 0.7814
0.6081 0.6081 0.2187 0.6011 0.6011 0.3859 0.3859 0.5222 0.5222 0.4965
0.4965 0.3793 0.3793 0.2103 0.2103 0.2179 0.1822 0.1822 0.0738 0.0608
0.0608 0.0258 0.0006
free energy = -0.242912200797E+04 energy without entropy= -0.242921857049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 90) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) : 0.9367960E-03 (-0.1410126E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
3.2932 2.5283 2.5283 2.3931 2.0550 2.0550 1.6569 1.6569 1.6972 1.6972
1.5687 1.0673 1.0673 1.2192 1.2192 0.3799 0.8464 0.8464 0.8732 0.8732
0.6284 0.6284 0.6268 0.6268 0.1979 0.1979 0.1154 0.5306 0.5306 0.3579
0.3579 0.2272 0.2272 0.5077 0.4163 0.4163 0.3978 0.2719 0.2719 0.1977
0.0360 0.0499 0.0499 0.0044
free energy = -0.242912107118E+04 energy without entropy= -0.242921946626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 91) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1606663E-03 (-0.7635795E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
4.7416 2.5953 2.5953 2.3029 2.0856 2.0856 1.6135 1.6135 1.6620 1.6620
0.9236 0.9236 1.1811 1.1811 0.9059 0.9059 0.7589 0.7589 0.3920 0.3920
0.6400 0.1347 0.3958 0.3958 0.0804 0.0804 0.0232 0.0232 0.0462 0.0462
0.4971 0.4971 0.5381 0.4534 0.4534 0.3991 0.3991 0.1839 0.2783 0.2783
free energy = -0.242912123184E+04 energy without entropy= -0.242921918601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 92) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5350969E-03 (-0.4850202E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
3.9508 2.7439 2.7439 2.4612 2.4612 1.6187 1.6187 1.6910 1.6910 1.6048
1.6048 1.0113 1.0113 0.9914 0.9914 0.9279 0.6864 0.6864 0.3669 0.3669
0.6573 0.6573 0.1158 0.3933 0.3933 0.0668 0.0668 0.0210 0.0210 0.0872
0.0872 0.5236 0.5236 0.5300 0.5300 0.4943 0.3804 0.3804 0.1952 0.2646
0.2646
free energy = -0.242912069675E+04 energy without entropy= -0.242922006724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 93) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) : 0.4357086E-02 (-0.4453601E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
4.6484 2.6139 2.6139 2.4485 2.4485 1.8354 1.8354 1.8419 1.6084 1.6084
1.5146 1.0494 1.0494 0.9781 0.9781 0.2887 0.9500 0.9500 0.6629 0.6629
0.8321 0.2521 0.2521 0.0727 0.0727 0.0229 0.0229 0.0638 0.0638 0.3948
0.3948 0.4928 0.4928 0.5694 0.5694 0.5180 0.4196 0.4196 0.1781 0.2331
0.3630 0.3630
free energy = -0.242911633966E+04 energy without entropy= -0.242922700033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 94) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.7859050E-04 (-0.1320198E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
4.4726 2.7118 2.7118 2.4421 2.4421 1.9005 1.7426 1.7426 1.6202 1.6202
1.5108 1.0545 1.0545 0.9635 0.9635 0.9372 0.9372 0.3454 0.3454 0.8435
0.6287 0.6287 0.1056 0.0568 0.0568 0.0816 0.0816 0.0249 0.0249 0.6038
0.6038 0.5397 0.5397 0.4542 0.4542 0.3624 0.3624 0.5175 0.1718 0.2597
0.2597 0.3806 0.3806
free energy = -0.242911626107E+04 energy without entropy= -0.242922723828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 95) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8973607E-03 (-0.3697252E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
4.4642 2.7122 2.7122 2.4373 2.4373 2.1326 1.7145 1.7145 1.6799 1.4071
1.4071 0.9920 0.9920 1.0585 1.0585 0.8422 0.8422 0.9940 0.9940 0.3605
0.3605 0.6877 0.6877 0.0870 0.0784 0.0784 0.0207 0.0207 0.0760 0.0760
0.3880 0.3880 0.4795 0.4795 0.5976 0.5976 0.6858 0.6491 0.1733 0.3790
0.3790 0.2868 0.4411 0.4411
free energy = -0.242911715843E+04 energy without entropy= -0.242922531504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 96) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.2202034E-02 (-0.2221355E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
2.6184 2.6184 2.5109 2.5109 1.8512 1.8512 2.1192 2.1192 1.6916 1.3594
1.1224 1.1224 1.1697 1.1697 1.0629 1.0629 0.7861 0.7861 0.5615 0.5615
0.7018 0.5909 0.5909 0.2684 0.2684 0.5620 0.0637 0.0637 0.4671 0.4671
0.0083 0.0367 0.0827 0.0827 0.4381 0.2890 0.2890 0.3351 0.3351 0.2067
free energy = -0.242911936047E+04 energy without entropy= -0.242922137509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 97) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) : 0.1883369E-01 ( 0.7409528E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0226481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
2.8689 2.8689 2.3695 2.3695 2.1677 2.1677 1.8294 1.8294 1.6995 1.0696
1.0696 1.2787 1.1727 1.1727 1.0096 1.0096 0.6111 0.6111 0.7256 0.7256
0.8634 0.8634 0.1657 0.1657 0.7163 0.5633 0.4535 0.4535 0.4577 0.4577
0.2860 0.2860 0.3888 0.3888 0.2980 0.0346 0.0346 0.1351 0.0217 0.0607
0.0607
free energy = -0.242910052678E+04 energy without entropy= -0.242926246394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 98) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1488494E-01 (-0.2661509E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0229071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
3.7921 2.7282 2.0324 2.0324 2.3966 2.3966 2.1934 2.1934 1.5339 1.5339
1.6542 1.4787 0.9880 0.9880 0.6677 0.6677 0.9869 0.9869 0.7019 0.7019
0.7142 0.7142 0.7139 0.6050 0.6050 0.1822 0.4739 0.4739 0.4806 0.3877
0.3877 0.3112 0.3112 0.3160 0.3160 0.0682 0.0365 0.0365 0.1527 0.0116
0.0651 0.0651
free energy = -0.242911541172E+04 energy without entropy= -0.242922809965E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 99) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1076758E-01 (-0.6172543E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
3.1060 2.5097 2.4150 2.4150 1.8411 1.8411 2.0723 2.0723 1.7901 1.5254
1.5254 1.4624 0.8251 0.8251 0.9894 0.9894 0.9842 0.9842 0.6880 0.6880
0.2891 0.7195 0.7195 0.7174 0.5428 0.5428 0.5137 0.5137 0.1355 0.4676
0.4676 0.3715 0.3715 0.3074 0.3074 0.2963 0.2963 0.0304 0.0304 0.0153
0.0708 0.0708 0.1438
free energy = -0.242912617930E+04 energy without entropy= -0.242921593513E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 100) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.8759545E-02 (-0.1100958E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0235702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
4.0559 2.4134 2.4134 2.4493 2.0657 2.0657 2.1738 2.0411 1.4996 1.4996
1.5716 1.5716 0.9709 0.9709 1.0082 1.0082 0.9809 0.9809 0.6853 0.6853
0.7202 0.7202 0.7544 0.7544 0.7498 0.0952 0.0952 0.4922 0.4922 0.4042
0.4042 0.5378 0.4702 0.4702 0.3756 0.2976 0.2579 0.2579 0.0295 0.0295
0.0072 0.0580 0.1270 0.0996
free energy = -0.242913493885E+04 energy without entropy= -0.242921873940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 101) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.7373877E-02 (-0.7777032E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
4.7928 2.5887 2.5887 2.4630 2.1917 2.1917 1.9084 1.6157 1.6157 1.6625
1.3392 1.0130 1.0130 1.0894 1.0894 0.8032 0.8032 0.1650 0.6237 0.6237
0.4510 0.4510 0.7054 0.6358 0.6358 0.5069 0.5069 0.5086 0.3159 0.3159
0.3519 0.3519 0.3669 0.1317 0.1058 0.1058 0.0295 0.0295 0.0207 0.0120
free energy = -0.242914231272E+04 energy without entropy= -0.242922413830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 102) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7427318E-02 (-0.2804507E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
5.0015 2.6198 2.6198 2.3843 2.1776 2.1776 1.6206 1.6206 1.9739 1.1117
1.1117 1.6602 1.5141 1.2508 1.2508 0.7105 0.7105 0.1422 0.1422 0.7562
0.7562 0.6548 0.6548 0.7547 0.6914 0.3243 0.3243 0.4272 0.4272 0.0219
0.0354 0.0354 0.0956 0.0956 0.1081 0.3308 0.3308 0.4876 0.3699 0.3699
0.2651
free energy = -0.242913488541E+04 energy without entropy= -0.242921875581E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 103) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.8493269E-05 (-0.1979475E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
4.8397 2.6183 2.6183 2.3841 2.1465 2.1465 1.6921 1.6921 1.9343 1.2062
1.2062 1.5203 1.5203 1.3977 1.0786 1.0786 0.8025 0.8025 0.7703 0.7703
0.4129 0.4129 0.7245 0.5077 0.5077 0.5341 0.5341 0.0811 0.0811 0.3064
0.3064 0.0110 0.0111 0.0111 0.1048 0.1048 0.4943 0.3294 0.3294 0.3876
0.3876 0.1649
free energy = -0.242913489390E+04 energy without entropy= -0.242921875811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 104) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.8898978E-03 (-0.5633342E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
4.3206 2.6498 2.6498 2.3637 2.0639 2.0639 1.9433 1.5870 1.5870 1.1761
1.1761 1.6580 1.5240 1.5240 1.3672 1.3672 0.8153 0.8153 0.7629 0.7629
0.7579 0.7579 0.6444 0.6444 0.1515 0.3653 0.3653 0.0922 0.4623 0.4623
0.0210 0.0210 0.0041 0.0997 0.0997 0.5235 0.5235 0.1630 0.2928 0.2928
0.3332 0.3332 0.3620
free energy = -0.242913400400E+04 energy without entropy= -0.242921823902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 105) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.2879218E-02 (-0.2150501E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
6.3149 2.5971 2.5971 2.4943 2.2404 1.9519 1.9519 1.9377 1.7359 1.7359
1.5622 1.5622 1.0191 1.0191 1.1509 1.1509 0.4952 0.4952 0.6716 0.6716
0.9772 0.8431 0.8431 0.8558 0.6292 0.6292 0.0908 0.0908 0.0177 0.0177
0.0163 0.1112 0.1112 0.1296 0.4233 0.4233 0.2923 0.2923 0.6269 0.5825
0.3690 0.3690 0.4384 0.4384
free energy = -0.242913112478E+04 energy without entropy= -0.242921687543E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 106) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.1839313E-02 (-0.6964601E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
2.9669 2.7821 2.7821 2.4897 2.3497 2.1810 2.1810 1.9212 1.5556 1.5556
1.5926 1.0445 1.0445 1.2809 0.9869 0.9869 0.6247 0.6247 0.8620 0.7593
0.7593 0.7052 0.7052 0.5449 0.5449 0.5255 0.4411 0.4411 0.2748 0.2748
0.3395 0.3395 0.0317 0.0317 0.0247 0.0247 0.3232 0.1155 0.1155 0.1818
free energy = -0.242912928547E+04 energy without entropy= -0.242921633749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 107) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.7112809E-02 (-0.1156235E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
3.0182 2.6826 2.6826 2.4044 2.4044 2.2002 2.2002 1.9606 1.6502 1.5000
1.5000 1.0198 1.0198 1.2571 1.0552 1.0552 0.7102 0.7102 0.7886 0.7886
0.8254 0.7004 0.7004 0.5078 0.5078 0.6062 0.6062 0.2919 0.2919 0.0252
0.0252 0.0328 0.0328 0.0957 0.0957 0.3570 0.3570 0.3801 0.3536 0.3536
0.2898
free energy = -0.242912217266E+04 energy without entropy= -0.242921776180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 108) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2485042E-02 (-0.1621883E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
3.2354 2.9115 2.9115 2.3838 2.3838 2.2040 2.2040 1.9655 1.6577 1.5699
1.5699 0.8991 0.8991 1.2457 1.0331 1.0331 1.0527 1.0527 0.7181 0.7181
0.8250 0.7002 0.7002 0.6698 0.0382 0.0382 0.0280 0.0280 0.5181 0.5181
0.4381 0.4381 0.3110 0.3110 0.0691 0.1776 0.1776 0.3441 0.3441 0.4341
0.4341 0.3372
free energy = -0.242912465770E+04 energy without entropy= -0.242921672267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 109) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1586488E-02 (-0.1548792E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
3.5314 2.8746 2.8746 2.3480 2.3480 2.2682 2.2682 1.9390 1.6754 1.5578
1.5578 1.0532 1.0532 1.2301 1.0471 1.0471 1.1339 0.6921 0.6921 0.9962
0.0208 0.0208 0.0320 0.0320 0.4400 0.4400 0.1042 0.1042 0.3089 0.3089
0.7338 0.7338 0.7792 0.6920 0.6920 0.3372 0.3372 0.2692 0.4824 0.4824
0.4711 0.3625 0.3625
free energy = -0.242912624419E+04 energy without entropy= -0.242921627653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 110) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1310638E-02 (-0.1299306E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
4.0687 2.7344 2.7344 2.4774 2.4774 2.2094 2.2094 1.9455 1.6693 1.6693
1.1040 1.1040 1.3465 1.3465 1.2097 0.9923 0.9923 0.9518 0.8987 0.8987
0.6661 0.6661 0.7336 0.6506 0.6506 0.4615 0.4615 0.0400 0.0400 0.0235
0.0235 0.6411 0.3313 0.3313 0.0742 0.4632 0.4632 0.1510 0.2614 0.2614
0.4167 0.4167 0.3265 0.3265
free energy = -0.242912493355E+04 energy without entropy= -0.242921665111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 111) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.1301748E-02 (-0.1344047E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
3.1716 3.1716 2.4465 2.4465 2.3200 2.0482 2.0482 1.9018 1.6773 1.6773
1.0601 1.0601 1.2551 1.2551 1.0312 1.0312 0.3250 0.3250 0.8138 0.8138
0.8197 0.8197 0.6800 0.6800 0.0252 0.0556 0.0556 0.0223 0.1924 0.1924
0.4825 0.4825 0.5569 0.5569 0.5944 0.1475 0.3129 0.3129 0.3107 0.3107
free energy = -0.242912363180E+04 energy without entropy= -0.242921734393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 112) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8737589E-03 (-0.1371324E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
3.6108 2.6529 2.4089 2.4089 2.3032 2.1109 2.1109 1.9368 1.6946 1.6946
1.0849 1.0849 1.2182 1.2182 1.1349 1.1349 0.8778 0.6936 0.6936 0.7780
0.7780 0.7359 0.7359 0.3461 0.3461 0.0271 0.0006 0.0644 0.0644 0.1641
0.1641 0.6316 0.5567 0.5567 0.4829 0.4829 0.2458 0.2458 0.3354 0.3354
0.2463
free energy = -0.242912450556E+04 energy without entropy= -0.242921678317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 113) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.4821505E-04 (-0.4901205E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
3.8779 2.6184 2.3322 2.3217 2.3217 2.0575 2.0575 1.9389 1.8359 1.8359
1.1122 1.1122 1.3681 1.3681 1.2875 1.0423 0.8807 0.8807 0.8627 0.8627
0.7446 0.7446 0.3769 0.3769 0.0268 0.0478 0.0478 0.0274 0.1385 0.1385
0.6860 0.6860 0.4936 0.4936 0.5800 0.5800 0.4969 0.3108 0.3108 0.3387
0.3387 0.2109
free energy = -0.242912445735E+04 energy without entropy= -0.242921682532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 114) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) : 0.1209932E-02 (-0.2329735E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
4.0385 2.7334 2.6181 2.3867 2.3867 2.3363 2.0557 2.0557 1.9700 1.7817
1.0755 1.0755 1.3895 1.3895 1.2768 1.2768 0.9521 0.9521 0.7187 0.7187
0.3910 0.3910 0.7505 0.7505 0.7582 0.7429 0.7429 0.0273 0.0345 0.0345
0.0448 0.1304 0.1304 0.4385 0.4385 0.5852 0.5852 0.5505 0.3024 0.3024
0.3183 0.3183 0.2603
free energy = -0.242912324742E+04 energy without entropy= -0.242921754422E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 115) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.8675337E-03 (-0.1896524E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
3.9576 2.7213 2.6034 2.3775 2.3775 2.3196 1.9016 1.9016 2.0555 1.7817
1.1031 1.1031 1.3959 1.3959 1.2439 1.2439 0.9645 0.9645 0.3229 0.3229
0.7215 0.7215 0.8065 0.8065 0.7539 0.7539 0.0197 0.0488 0.0488 0.1204
0.1204 0.0301 0.3813 0.3813 0.6822 0.6822 0.5724 0.5724 0.4382 0.4382
0.2961 0.2961 0.3233 0.3233
free energy = -0.242912237988E+04 energy without entropy= -0.242921826705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 116) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1587971E-03 (-0.1294092E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
4.1408 2.6452 2.4480 2.3264 2.3264 2.0690 2.0690 1.9621 1.8528 1.0708
1.0708 0.4677 1.3547 1.3547 1.3484 1.3484 0.9899 0.8828 0.8828 0.7874
0.7874 0.4747 0.4747 0.3017 0.3017 0.0274 0.0086 0.0086 0.1023 0.1023
0.7528 0.7528 0.1390 0.5981 0.5981 0.4473 0.4473 0.3200 0.3200 0.3693
free energy = -0.242912222109E+04 energy without entropy= -0.242921843204E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 117) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3344831E-03 (-0.5923630E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
4.1775 2.6732 2.4698 2.3258 2.3258 1.8940 1.8940 1.9777 1.9777 0.5251
1.1039 1.1039 1.4830 1.4830 1.4979 1.3151 1.1327 1.0073 0.8854 0.8854
0.7908 0.7908 0.4684 0.4684 0.2717 0.2717 0.0299 0.0107 0.0107 0.1055
0.1055 0.7441 0.7441 0.1404 0.5868 0.5868 0.5144 0.5144 0.3146 0.3146
0.3204
free energy = -0.242912188660E+04 energy without entropy= -0.242921896620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 118) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.8278884E-03 (-0.1608415E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
3.9128 2.7247 2.4576 2.2501 2.1773 2.1773 2.0348 2.0348 0.6610 1.8479
1.1121 1.1121 1.5935 1.4964 1.4195 1.4195 1.1525 0.9888 0.8051 0.8051
0.8888 0.8888 0.0272 0.0092 0.0092 0.1012 0.1012 0.2853 0.2853 0.4174
0.4174 0.7983 0.7983 0.7454 0.1564 0.5732 0.5732 0.3227 0.3227 0.3556
0.4528 0.4528
free energy = -0.242912271449E+04 energy without entropy= -0.242921818425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 119) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.1011743E-02 (-0.1412095E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
4.1775 2.7337 2.3732 2.3732 2.1385 2.1385 2.1976 1.8808 1.8808 0.5792
1.0951 1.0951 1.5958 1.4506 1.4506 1.3431 1.2684 1.0003 0.8488 0.8488
0.8998 0.8998 0.4736 0.4736 0.7699 0.7699 0.0326 0.0057 0.0057 0.0652
0.0652 0.3065 0.3065 0.1560 0.6310 0.6310 0.5792 0.5792 0.3740 0.3740
0.3070 0.3956 0.3956
free energy = -0.242912372623E+04 energy without entropy= -0.242921735026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 120) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2290056E-03 (-0.1683559E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
4.1144 2.7607 2.3635 2.3635 2.0960 2.0960 2.0681 2.0681 0.5794 1.8479
1.1120 1.1120 1.5562 1.5562 1.4793 1.4793 0.9513 0.9513 0.4944 0.4944
0.8062 0.8062 0.9931 0.9821 0.1336 0.1336 0.0260 0.0069 0.0069 0.2904
0.2904 0.8013 0.6296 0.6296 0.7064 0.7064 0.1437 0.1800 0.3981 0.3981
0.3084 0.4858 0.4858 0.3860
free energy = -0.242912395524E+04 energy without entropy= -0.242921724448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 121) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) :-0.2765191E-03 (-0.7640650E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0238765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
3.4979 2.8269 2.3869 2.2021 2.0647 2.0647 2.0505 1.9024 1.6391 1.6391
1.7606 0.9898 0.9898 1.4248 1.4248 1.2327 1.0611 0.3046 0.3046 0.8394
0.8394 0.4163 0.4163 0.9042 0.0310 0.0195 0.0195 0.1323 0.1323 0.1875
0.2949 0.2949 0.6805 0.6805 0.6649 0.5355 0.5355 0.5402 0.4016 0.3223
free energy = -0.242912423176E+04 energy without entropy= -0.242921703150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 122) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.7701835E-03 (-0.5888762E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
3.8097 2.8213 2.3947 2.2507 2.0730 2.0730 2.0694 1.9732 1.6639 1.6639
1.6470 1.4466 1.4466 0.9623 0.9623 1.1914 1.1914 0.6301 0.6301 0.9462
0.9462 0.9072 0.7619 0.7619 0.0209 0.0201 0.0201 0.0928 0.0928 0.2146
0.2146 0.3664 0.3664 0.2634 0.2634 0.6172 0.6172 0.3403 0.4892 0.4892
0.5354
free energy = -0.242912346158E+04 energy without entropy= -0.242921749539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 123) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.1268805E-02 (-0.1806772E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0242
3.7779 2.8166 2.4381 2.2663 2.0746 2.0746 2.0726 2.0726 1.6883 1.6883
1.5908 1.3955 1.3955 1.3972 1.3972 0.7662 0.7662 0.8512 0.8512 0.9323
0.9323 0.9108 0.2047 0.2047 0.0202 0.0196 0.0196 0.1138 0.1138 0.6985
0.6985 0.6305 0.6305 0.5258 0.5258 0.5201 0.4001 0.4001 0.3020 0.3020
0.2645 0.2645
free energy = -0.242912219277E+04 energy without entropy= -0.242921842732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 124) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3385759E-03 (-0.2518020E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
3.8036 2.8540 2.4403 2.2767 2.0768 2.0768 2.1639 2.0596 1.6654 1.6654
0.8823 0.8823 1.5753 1.5753 1.3711 1.3711 1.3718 0.7351 0.7351 0.9453
0.9453 0.2375 0.2375 0.0226 0.0191 0.0191 0.0804 0.0804 0.9203 0.3012
0.3012 0.2632 0.2632 0.7295 0.7295 0.6358 0.6358 0.4198 0.4198 0.5904
0.5904 0.4712 0.5134
free energy = -0.242912185420E+04 energy without entropy= -0.242921877529E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 125) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.2439897E-03 (-0.1037540E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0157
3.8170 2.8950 2.4535 2.2880 2.2880 2.0184 2.0184 2.0531 1.6609 1.6609
1.7291 1.7291 0.9415 0.9415 1.3442 1.3442 1.3186 0.9614 0.9614 0.5430
0.5430 0.9065 0.1979 0.1979 0.7099 0.7099 0.7523 0.7523 0.0199 0.0221
0.0221 0.5998 0.5998 0.1264 0.2589 0.2589 0.4693 0.4693 0.2204 0.2920
0.2920 0.4964 0.4030 0.4030
free energy = -0.242912161021E+04 energy without entropy= -0.242921901064E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 126) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5055587E-03 (-0.1140670E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
3.9730 2.7809 2.3995 2.3995 2.1101 2.1101 2.1072 1.9177 1.9177 1.8020
1.4498 1.4498 1.4873 0.7771 0.7771 1.0943 1.0217 1.0217 0.8939 0.8939
0.5585 0.5585 0.7889 0.7889 0.6959 0.6959 0.1894 0.1894 0.5793 0.5793
0.0479 0.0479 0.0464 0.0709 0.2177 0.2177 0.3008 0.3008 0.4026 0.4026
free energy = -0.242912110465E+04 energy without entropy= -0.242921958219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 127) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.8648001E-03 (-0.1216301E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
3.9699 2.7817 2.1210 2.1210 2.3498 2.3498 2.2286 2.0000 2.0000 1.7872
1.5007 1.3678 1.3678 1.2266 1.2266 1.0428 1.0428 0.7735 0.7735 1.1009
0.5524 0.5524 0.7544 0.7544 0.2378 0.2378 0.0332 0.0332 0.0689 0.0689
0.5836 0.5836 0.6141 0.6141 0.1490 0.2885 0.2885 0.3881 0.3881 0.3082
0.4949
free energy = -0.242912023985E+04 energy without entropy= -0.242922067845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 128) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.1526917E-03 (-0.8987537E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
3.9695 2.7469 2.3665 2.3665 2.3764 2.1341 2.1341 2.1190 1.9456 1.7288
1.5000 1.5000 1.4882 1.1193 1.1193 1.2067 1.2067 0.7678 0.7678 1.0830
0.2259 0.2259 0.6844 0.6844 0.7324 0.7324 0.4945 0.4945 0.0221 0.0221
0.0850 0.0850 0.7542 0.2121 0.2121 0.5178 0.5178 0.5446 0.3099 0.3099
0.4025 0.4025
free energy = -0.242912039254E+04 energy without entropy= -0.242922047891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 129) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.7658033E-05 (-0.2239598E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235601 magnetization
free energy = -0.242912040020E+04 energy without entropy= -0.242922047098E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4116 2 -89.2298 3 -87.7770 4 -88.6650 5 -88.9975
6 -89.3084 7 -89.3079 8 -88.9142 9 -88.1734 10 -88.9393
11 -88.7708 12 -87.5296 13 -88.5922 14 -88.5587 15 -87.9777
16 -88.4422 17 -89.3140 18 -88.3478 19 -89.4647 20 -89.0971
21 -87.2960 22 -88.6804 23 -87.7628 24 -88.5043 25 -88.9937
26 -88.1807 27 -88.5847 28 -88.1018 29 -88.7347 30 -88.1038
31 -88.1581 32 -88.6578 33 -88.5641 34 -87.9181 35 -87.7219
36 -87.9526 37 -88.5060 38 -88.2677 39 -88.1970 40 -88.3599
41 -88.0552 42 -88.0860 43 -88.7181 44 -89.0774 45 -89.3503
46 -88.6422 47 -87.9096 48 -88.4442 49 -87.9684 50 -88.7699
51 -88.3784 52 -89.2114 53 -88.9941 54 -87.4083 55 -89.0649
56 -88.2904 57 -88.9620 58 -88.4723 59 -88.6982 60 -88.1908
61 -89.2076 62 -88.9688 63 -88.8660 64 -89.1142 65 -89.4182
66 -88.5437 67 -88.6181 68 -88.7511 69 -87.8928 70 -75.1445
71 -75.5907 72 -75.3121 73 -75.0936 74 -75.1649 75 -74.8705
76 -75.1688 77 -75.4742 78 -74.9826 79 -75.3914 80 -75.0173
81 -74.7066 82 -74.7553 83 -75.2021 84 -75.4722 85 -74.9310
86 -75.0397 87 -74.8244 88 -75.2032 89 -75.3279 90 -75.3169
91 -75.0446 92 -75.7402 93 -75.3145 94 -74.9633 95 -75.1011
96 -75.3738 97 -74.3461 98 -75.0153 99 -75.0391 100 -75.4329
101 -75.2408 102 -74.7179 103 -74.7290 104 -75.2284 105 -75.2586
106 -75.3245 107 -74.9329 108 -75.1725 109 -74.9475 110 -75.4527
111 -75.0868 112 -74.7351 113 -74.7743 114 -74.4188 115 -75.1977
116 -74.5297 117 -75.4260 118 -74.9619 119 -74.7315 120 -74.7998
121 -74.7573 122 -75.1713 123 -74.9147 124 -75.5609 125 -74.2913
126 -75.1187 127 -75.0406 128 -74.7600 129 -75.2912 130 -74.9340
131 -74.7510 132 -75.2805 133 -75.0399 134 -75.1206 135 -74.8348
136 -74.7743 137 -74.9067 138 -74.9092 139 -75.1192 140 -75.0962
141 -75.0477 142 -75.3956 143 -75.2048 144 -74.3156 145 -74.9174
146 -75.2432 147 -75.2209 148 -75.2083 149 -75.2498 150 -74.5172
151 -75.0883 152 -75.0826 153 -75.0217 154 -75.0944 155 -74.9936
156 -75.1417 157 -74.5328 158 -75.1874 159 -75.2153 160 -75.1192
161 -75.1190 162 -75.4287 163 -75.3165 164 -75.0499 165 -75.2302
166 -74.9538 167 -74.7155 168 -74.9105 169 -74.5944 170 -74.5017
171 -75.3365 172 -52.3320 173 -52.7946 174 -52.6857 175 -52.6566
176 -52.3252 177 -52.2133 178 -52.3460 179 -52.2509 180 -52.1104
181 -52.7258 182 -52.6779 183 -52.6511 184 -52.6538 185 -52.4572
186 -52.3290 187 -52.3233 188 -52.4388 189 -52.1187 190 -52.3605
191 -52.2729 192 -52.0026 193 -52.5559 194 -52.5588 195 -52.2719
196 -52.3843 197 -52.4009 198 -54.0274 199 -52.4136 200 -52.2630
201 -55.8415 202 -52.3026 203 -52.2979 204 -52.2108 205 -52.3252
206 -53.9594 207 -52.3287 208 -52.6511 209 -52.4983 210 -52.0411
211 -52.1379 212 -51.8537 213 -52.4314 214 -51.8080 215 -52.2119
216 -52.5621 217 -35.5560 218 -34.8534 219 -34.7750 220 -35.3339
221 -35.0019 222 -34.6628 223 -35.2290 224 -35.1617 225 -35.2445
226 -34.9773 227 -35.2548 228 -35.1296 229 -39.5889 230 -38.0590
231 -39.3278 232 -38.4290 233 -38.2411 234 -38.8411 235 -38.8896
236 -37.8732 237 -38.2579 238 -39.3469 239 -38.3440 240 -39.3548
241 -34.7752 242 -35.8239 243 -34.7858 244 -35.2345 245 -34.9405
246 -35.4252 247 -35.3128 248 -39.7766 249 -34.9269 250 -35.1591
251 -34.9725 252 -34.7474 253 -34.6518 254 -34.9139 255 -34.9236
256 -35.0894 257 -38.8306 258 -35.1174 259 -35.1126 260 -34.9506
261 -34.3673 262 -36.1721 263 -36.5612 264 -36.4442 265 -36.2450
266 -36.0626 267 -36.6904 268 -36.4854 269 -36.4748 270 -36.3301
271 -36.1067 272 -36.0348 273 -36.1169 274 -36.1770 275 -36.3354
276 -36.3284 277 -36.1523 278 -37.0884 279 -36.1425 280 -36.1340
281 -36.1551 282 -35.9078 283 -35.6760 284 -35.6309 285 -36.2426
286 -36.4411 287 -36.1114 288 -36.6056 289 -36.4288 290 -36.1733
291 -36.0142 292 -36.7864 293 -36.5621 294 -36.4136 295 -36.3008
296 -36.1259 297 -35.9712 298 -36.1219 299 -36.0746 300 -36.3897
301 -36.1966 302 -36.2059 303 -36.9547 304 -36.1246 305 -36.0324
306 -36.0863 307 -35.8889 308 -35.7389 309 -35.6154 310 -35.9721
311 -36.2794 312 -36.2655 313 -36.5660 314 -36.4091 315 -36.2526
316 -35.9848 317 -36.5296 318 -36.5820 319 -36.4959 320 -36.3434
321 -36.2627 322 -35.9179 323 -36.2667 324 -36.0986 325 -36.4005
326 -36.2169 327 -36.0055 328 -36.1829 329 -36.2223 330 -36.1370
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.003 26.516 0.002 0.014 0.008 0.003 0.027 0.015
26.516 37.005 0.002 0.020 0.011 0.004 0.037 0.021
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0.014 0.020 -0.002 4.259 -0.000 -0.004 7.942 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.941
0.003 0.004 7.939 -0.004 0.004 14.814 -0.008 0.008
0.027 0.037 -0.004 7.942 -0.000 -0.008 14.818 -0.001
0.015 0.021 0.004 -0.000 7.941 0.008 -0.001 14.817
total augmentation occupancy for first ion, spin component: 1
9.688 -4.709 0.074 1.209 1.122 -0.040 -0.510 -0.464
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0.074 -0.063 4.497 -0.618 0.281 -1.307 0.325 -0.196
1.209 -0.948 -0.618 4.694 -0.046 0.324 -1.414 0.023
1.122 -0.836 0.281 -0.046 4.868 -0.197 0.021 -1.480
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-0.510 0.363 0.325 -1.414 0.021 -0.141 0.443 -0.011
-0.464 0.314 -0.196 0.023 -1.480 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75591 -9192.55978 -8239.62790 -593.24602 -252.44568 -628.33159
Hartree 10533.54866 10753.19369 11576.95164 -381.81983 -142.13494 -554.85612
E(xc) -5347.61368 -5348.31890 -5348.47342 -0.27327 -0.91990 -0.31025
Local -17255.72877-17432.61392-19237.86969 962.59586 336.69604 1185.00804
n-local -909.15069 -911.00037 -914.85334 -4.28986 3.79702 -2.50518
augment 346.27774 347.01423 349.66038 1.17929 2.10222 0.98255
Kinetic 20561.69707 20559.96039 20580.38457 17.62282 49.75005 -6.05524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1111984 -27.7102862 -37.2133770 1.7689923 -3.1551966 -6.0677897
in kB -7.5957150 -9.5191330 -12.7836674 0.6076903 -1.0838840 -2.0844280
external PRESSURE = -9.9661718 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.836E+02 0.168E+02 0.831E-12 0.981E-12 -.715E-12 -.126E+03 -.835E+02 -.169E+02 -.130E+01 -.518E-01 0.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.048890 -0.029239 -0.014817
3.83292 1.28107 7.95567 0.017801 -0.009378 0.008628
1.11262 4.07389 1.93561 0.002608 0.045686 -0.130376
4.31993 5.42593 5.02790 0.021591 0.013663 0.005402
0.85223 1.43849 8.63806 -0.014313 0.008890 0.024887
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15.05176 0.05425 11.34745 0.000415 -0.011579 0.000815
14.21107 9.09096 0.98081 0.003307 0.000298 0.004074
3.14591 2.85303 1.17081 -0.006409 0.003701 -0.004170
6.12179 6.25050 3.53978 0.002855 0.000751 0.000521
4.44926 4.44131 11.07572 0.000072 -0.002717 -0.001057
16.12631 8.10982 15.97014 0.002549 -0.002505 -0.002624
5.22684 11.30738 0.77403 0.012275 0.005095 0.017704
2.13106 4.42064 6.81221 -0.000936 0.004656 -0.001760
4.80291 7.64267 14.44211 0.006841 0.001413 0.001908
16.24926 6.78758 9.33671 -0.005884 0.003973 0.003351
0.42700 6.45340 13.45558 0.000489 -0.009701 0.000554
3.23740 10.69223 6.98217 -0.001478 0.004146 -0.004475
4.27740 12.88509 9.50407 -0.003086 0.004883 0.000337
10.96260 1.99529 4.56594 -0.011756 -0.006326 0.008195
8.99040 6.32082 2.10204 0.006027 -0.008897 0.008252
5.52834 15.94704 14.44235 0.002656 -0.006664 -0.000944
11.02338 12.42373 5.78528 -0.006083 -0.007908 0.006181
12.62768 10.48301 9.94821 0.011592 0.007756 -0.006281
6.38734 0.51386 2.63837 -0.009557 0.008446 0.007127
6.54204 9.29186 14.80904 -0.001521 -0.003274 0.011142
11.38502 14.98504 4.80180 -0.002680 -0.007109 -0.007590
5.62623 14.40508 16.50571 0.003144 -0.006151 0.001584
13.75732 15.98499 7.21584 0.002827 0.006295 0.000250
11.26200 8.05903 15.28043 -0.009898 -0.000417 -0.025162
12.93066 4.13025 14.89374 0.002981 -0.025544 -0.005697
15.16718 14.98752 11.07154 -0.000109 0.007308 0.007892
14.34737 10.06615 16.26445 -0.001736 -0.001897 0.014794
3.24282 3.24643 2.90482 0.017473 0.005969 -0.015487
6.52376 4.69061 4.31768 0.005041 -0.002151 0.003224
4.51394 2.65887 11.04487 0.001829 0.006925 0.000312
1.10319 8.67993 16.29833 0.001888 0.007752 -0.001692
5.65404 12.03241 2.33380 0.004323 -0.008078 -0.002112
2.07937 4.11332 8.56570 0.000176 -0.012231 0.006349
3.64479 7.29846 13.11214 0.000907 0.002548 -0.003186
1.00954 6.58799 10.34267 -0.007458 0.004227 0.005427
0.54710 8.16830 13.93312 0.008938 -0.002446 0.006429
3.98571 12.20113 6.45637 0.002656 -0.005092 -0.008312
3.11251 14.16767 9.94006 0.002666 -0.012820 -0.010233
9.76835 0.75840 4.10993 0.005807 0.015251 0.002614
9.62258 6.84909 3.68317 0.000482 -0.006666 -0.003054
7.22853 16.33514 14.72901 0.001375 -0.004028 0.003077
9.37943 12.00168 6.32384 0.010724 -0.004413 -0.002760
12.61571 9.45568 11.38989 0.008307 -0.011468 0.003093
5.46324 9.02547 16.19897 0.000921 0.006053 0.002666
12.76906 16.03707 5.11108 0.002458 -0.005601 -0.002533
6.49319 13.85185 15.04271 0.006606 -0.001453 0.006351
14.43380 0.54922 8.27921 -0.002030 0.000039 0.008394
12.33643 8.70532 16.51878 0.004404 0.019801 0.007695
11.97110 5.23125 13.87515 -0.013090 -0.017498 -0.013900
15.67690 15.65695 12.63490 -0.008095 -0.000995 -0.009911
15.38576 10.42343 0.89983 -0.006450 -0.003102 -0.000269
7.52909 3.69183 1.59783 -0.000901 -0.004796 0.013823
8.13726 2.02980 13.59138 0.004929 -0.007712 -0.002855
12.84944 8.10083 2.28080 0.003492 -0.004403 0.007419
13.96714 9.75821 7.00548 0.006072 -0.009453 -0.002166
1.15340 0.76346 6.44811 -0.000926 -0.004140 -0.010464
15.67247 2.85907 15.26896 -0.000972 0.006003 0.001724
3.31833 7.73773 2.26650 0.002440 0.001506 -0.010892
5.69649 8.81925 4.40131 -0.005202 0.003580 0.005940
2.29848 9.42643 12.08805 -0.001128 -0.001744 0.001482
0.52224 14.38566 8.46659 0.006150 -0.005172 0.003695
0.74554 10.72427 8.61553 0.003487 -0.000367 -0.000425
10.31060 2.83886 11.74292 0.002008 -0.003187 0.004002
8.14112 1.56071 10.35471 -0.006564 0.004460 -0.003133
8.03959 9.07366 4.68834 -0.007594 -0.009261 0.015906
7.28109 6.91368 5.63901 0.003273 0.008310 0.012594
10.21127 8.25317 11.85018 0.012740 -0.006262 0.002151
9.15031 13.10274 3.19814 -0.000196 -0.012455 -0.014188
12.49259 15.60221 1.74849 0.000659 -0.006583 -0.006394
14.14067 2.91978 6.40052 0.003850 -0.008899 -0.006900
15.57275 7.69575 3.68987 -0.007600 -0.004221 -0.010851
1.23679 4.35241 4.37135 0.002464 -0.007470 -0.002137
15.03456 5.36735 16.69672 0.011212 -0.009292 0.002326
11.77940 7.80895 5.18894 -0.001839 0.015778 -0.001415
0.66656 2.44918 6.41000 0.002613 -0.001460 -0.005045
15.07801 2.32753 0.07100 0.017322 -0.006017 -0.018780
4.92801 7.79372 1.53140 -0.008360 0.002290 -0.001260
4.01234 9.10862 4.88922 0.016085 -0.004964 0.002984
2.55556 9.23482 13.84103 -0.002128 0.000623 0.002958
1.51752 14.69032 7.05672 -0.000167 0.003925 -0.002694
2.16885 10.68534 9.67889 -0.005744 -0.004023 -0.002466
10.97078 3.17521 13.34201 0.002966 -0.003322 0.001875
6.63628 2.47948 10.14765 0.003553 -0.001200 0.000820
9.17301 10.41800 4.93426 -0.002349 0.006569 0.008676
7.97163 5.90458 6.92457 -0.000791 0.004309 -0.000462
10.04522 7.91594 13.57882 0.013695 -0.005006 -0.017118
9.83727 14.72283 3.48163 0.002810 -0.000930 -0.006743
12.11925 1.98572 1.49525 -0.012849 -0.009810 -0.039580
14.64683 2.70151 4.70382 -0.001228 -0.013141 0.011410
0.54979 7.14141 3.42721 0.006130 -0.016824 -0.015389
0.09391 3.08371 3.89619 0.021966 -0.008747 -0.004526
14.68232 6.86127 0.79953 0.003094 -0.003321 0.019811
13.37940 8.57059 5.09853 -0.011483 -0.003090 0.004761
10.09505 13.91875 1.29653 -0.008677 0.007433 -0.002705
13.76079 1.41319 1.92601 -0.006233 -0.009070 -0.016590
11.64304 1.23482 15.35502 0.016145 -0.003394 0.000903
15.27634 4.96922 5.49496 -0.039232 -0.017304 0.056501
13.30779 1.74470 5.36883 0.011495 0.008935 0.000087
15.04203 10.36726 4.45742 -0.000173 -0.004990 0.010917
11.95760 9.54358 5.53609 -0.006120 -0.014207 -0.004646
1.17049 12.59161 11.73305 -0.008154 -0.007561 0.000303
1.80473 10.71471 13.21804 -0.007343 -0.001391 0.004580
9.78640 6.37701 8.90410 0.001062 0.022631 -0.011885
11.61757 1.81161 12.40287 -0.000515 0.000419 0.006021
12.87277 2.47272 3.05391 -0.005693 0.019416 -0.003546
9.51374 0.13531 15.42532 0.005798 -0.003783 -0.003956
5.35207 8.77981 12.72301 0.004929 0.003995 0.004218
7.00485 9.68119 10.00446 -0.002690 0.004336 0.008069
8.95568 12.38319 12.18756 0.005302 -0.005422 0.003076
5.65222 10.52958 7.83805 0.001360 0.004019 0.002247
8.74274 9.97127 10.32021 -0.005115 -0.004532 -0.003840
7.93572 8.49907 10.95239 -0.002976 -0.007589 -0.009188
7.93120 11.77788 14.58300 -0.009643 0.002206 -0.001098
11.33761 7.12325 12.63679 0.003244 0.009421 0.002519
4.19336 8.57367 6.82722 0.001677 -0.002920 0.010454
3.55726 8.55983 0.70406 0.007965 -0.002797 0.013727
11.70238 3.61834 6.73692 0.010899 -0.040388 0.038173
8.95800 7.16863 6.17398 -0.014680 0.009927 -0.005347
10.44859 11.79240 9.37799 0.000555 -0.001256 0.000971
9.03978 13.85325 4.81895 -0.006132 -0.004626 -0.004633
13.23066 5.32174 5.81876 0.122243 0.015475 -0.001746
7.55787 10.73474 4.26952 -0.011312 0.010962 0.002610
5.18707 10.44098 4.92849 -0.006639 -0.018212 -0.003604
4.06756 13.01071 3.87271 0.000744 0.008665 -0.000833
4.43709 1.25574 2.78477 0.015535 0.015120 0.001650
3.17162 0.56031 5.86433 -0.003862 0.005001 -0.006387
14.34107 11.49482 8.66460 0.005335 0.007679 -0.015747
10.13731 8.39947 8.37479 0.001376 0.001620 -0.004204
4.92541 14.35719 5.71972 -0.003468 0.001645 -0.005640
6.16055 13.57967 6.68414 0.000913 0.003160 -0.004450
11.87770 6.89831 10.16481 0.002130 0.002513 -0.000457
13.62472 12.46220 11.83616 0.001695 -0.009178 0.020701
13.25198 11.60910 6.44315 0.002092 0.003646 0.003023
12.89575 13.56078 9.95508 0.004452 -0.002743 0.002105
0.29725 3.09106 1.16755 0.008533 0.008449 0.013784
2.42827 6.60199 5.05893 0.003842 0.008135 0.005009
1.42881 15.02849 13.28670 0.005050 0.001064 -0.002687
5.14348 13.11205 11.79278 -0.005356 -0.001772 0.006890
13.57679 14.08317 16.39762 0.016937 0.008631 -0.010125
13.20817 0.18009 12.53659 0.010301 0.005656 0.007218
-----------------------------------------------------------------------------------
total drift: 0.050959 0.002530 -0.049539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1204001966 eV
energy without entropy= -2429.2204709833 energy(sigma->0) = -2429.15375713
d Force = 0.1029945E-05[ 0.101E-05, 0.105E-05] d Energy = 0.1530947E-02-0.153E-02
d Force =-0.6716264E-03[-0.672E-03,-0.672E-03] d Ewald =-0.6714442E-03-0.182E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.1898548E-03 (-0.2312229E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0235531 magnetization
free energy = -0.242912020268E+04 energy without entropy= -0.242922074587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6019271E-02 (-0.5166155E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0254947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
0.4817
free energy = -0.242911418341E+04 energy without entropy= -0.242923396989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.1472967E-02 (-0.4267512E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0243951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4915
0.4915 0.4915
free energy = -0.242911271045E+04 energy without entropy= -0.242923829029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) : 0.1309235E-02 (-0.2859313E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0248791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
1.4770 0.7841 0.4221
free energy = -0.242911140121E+04 energy without entropy= -0.242924168977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1435222E-01 (-0.5400348E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0244234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
4.0119 0.6282 0.6282 0.4015
free energy = -0.242912575343E+04 energy without entropy= -0.242921502947E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1677880E-01 (-0.2519575E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0221860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
1.6879 1.6879 0.6786 0.6786 0.3857
free energy = -0.242914253223E+04 energy without entropy= -0.242922395328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.2340495E-01 (-0.1947381E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0233585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.1755 2.1755 0.7600 0.7600 0.5010 0.3523
free energy = -0.242911912728E+04 energy without entropy= -0.242922065927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.1246690E-01 (-0.1963441E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0227823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
2.2571 2.2571 0.7700 0.7700 0.4932 0.3417 0.0988
free energy = -0.242910666038E+04 energy without entropy= -0.242925036026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2874624E-02 (-0.1249862E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0224395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
2.5114 2.5114 1.0859 0.5769 0.5769 0.3656 0.3049 0.3049
free energy = -0.242910378576E+04 energy without entropy= -0.242926071310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) : 0.5117771E-02 (-0.1039957E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0227450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
1.9535 1.9535 0.9629 0.7007 0.7007 0.4801 0.3699 0.3511 0.3511
free energy = -0.242909866799E+04 energy without entropy= -0.242927132481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1712435E-01 (-0.1109136E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0229432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
3.5579 1.6603 1.6603 0.6036 0.6036 0.6349 0.4917 0.3830 0.3394 0.3394
free energy = -0.242911579234E+04 energy without entropy= -0.242922475895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.6274407E-02 (-0.1804398E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0233958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
3.2844 1.8441 1.8441 0.8584 0.5257 0.5257 0.4942 0.4942 0.3737 0.3317
0.3317
free energy = -0.242912206675E+04 energy without entropy= -0.242921889833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1280726E-02 (-0.4508697E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
3.5635 1.9050 1.9050 1.3413 0.3278 0.3278 0.5225 0.5225 0.4811 0.4811
0.3685 0.2554
free energy = -0.242912078602E+04 energy without entropy= -0.242922207949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.5232980E-03 (-0.4399745E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
3.6252 1.9097 1.9097 1.0329 0.5182 0.5182 0.3296 0.3296 0.5467 0.5467
0.3751 0.4005 0.4005
free energy = -0.242912026273E+04 energy without entropy= -0.242922317664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4153459E-03 (-0.1262054E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
3.8833 1.9014 1.9014 1.0940 0.7375 0.7375 0.3304 0.3304 0.5338 0.5338
0.4829 0.4829 0.3645 0.3359
free energy = -0.242912067807E+04 energy without entropy= -0.242922252222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 16) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.7265063E-03 (-0.2244775E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
5.2498 1.7466 1.7466 1.3404 1.3404 0.9306 0.5546 0.5546 0.3298 0.3298
0.6040 0.5130 0.4615 0.3934 0.3934
free energy = -0.242912140458E+04 energy without entropy= -0.242922187938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 17) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.3671008E-02 (-0.3542235E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
5.1626 1.7594 1.7594 1.3290 1.3290 0.9011 0.5568 0.5568 0.3298 0.3298
0.6731 0.4800 0.4800 0.3872 0.3872 0.0881
free energy = -0.242912507559E+04 energy without entropy= -0.242921983284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 18) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.8841174E-03 (-0.4057417E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
5.3053 1.7386 1.7386 1.3279 1.3279 0.9332 0.5557 0.5557 0.6130 0.4986
0.4986 0.3793 0.3793 0.3299 0.3299 0.3468 0.3468
free energy = -0.242912419147E+04 energy without entropy= -0.242922020005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 19) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.6980633E-03 (-0.5728090E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
4.9385 1.7762 1.7762 1.4413 1.4413 0.9850 0.7902 0.7902 0.3298 0.3298
0.5482 0.5482 0.5264 0.5264 0.4845 0.4845 0.3754 0.3754
free energy = -0.242912488953E+04 energy without entropy= -0.242921996741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 20) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.2202837E-02 (-0.7523489E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
3.1059 3.1059 1.8694 1.8694 1.6027 1.6027 0.7326 0.7326 0.7861 0.3298
0.3298 0.5517 0.5517 0.5804 0.5804 0.4523 0.4523 0.3727 0.3727
free energy = -0.242912268670E+04 energy without entropy= -0.242922110648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 21) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) : 0.3336772E-02 (-0.8025037E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
3.0874 3.0874 1.8726 1.8726 1.6056 1.6056 0.7344 0.7344 0.8044 0.3298
0.3298 0.5528 0.5528 0.5855 0.5855 0.4565 0.4565 0.3730 0.3730 0.0724
free energy = -0.242911934992E+04 energy without entropy= -0.242922435701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9993778E-03 (-0.9374413E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
3.2189 3.2189 1.8933 1.8933 1.6674 1.6674 0.7301 0.7301 0.8056 0.3298
0.3298 0.5535 0.5535 0.5856 0.5856 0.4620 0.4620 0.3732 0.3732 0.3383
0.3383
free energy = -0.242912034930E+04 energy without entropy= -0.242922333414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 23) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.2468997E-03 (-0.5502169E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0227559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
3.2253 3.2253 1.8937 1.8937 1.6730 1.6730 0.7315 0.7315 0.8073 0.3298
0.3298 0.5550 0.5550 0.5831 0.5831 0.4626 0.4626 0.3732 0.3732 0.3759
0.3759 0.0519
free energy = -0.242912010240E+04 energy without entropy= -0.242922367752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 24) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) :-0.6874228E-03 (-0.5975305E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0228363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
3.3488 3.3488 2.7720 1.7851 1.7851 1.5366 1.5366 0.8265 0.8265 0.7965
0.3298 0.3298 0.5620 0.5620 0.5761 0.5761 0.5737 0.5737 0.4720 0.4720
0.3729 0.3729 0.2662
free energy = -0.242912078982E+04 energy without entropy= -0.242922259013E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 25) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.2684237E-03 (-0.9616790E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0378
3.4057 3.4057 2.8849 1.7771 1.7771 1.5306 1.5306 0.8136 0.8136 0.8226
0.5650 0.5650 0.3298 0.3298 0.5736 0.5736 0.5747 0.5747 0.4707 0.4707
0.3729 0.3729 0.2572 0.1148
free energy = -0.242912105825E+04 energy without entropy= -0.242921901772E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 26) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.2908035E-03 (-0.1901132E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
3.5646 3.3559 3.3559 1.7496 1.7496 1.4923 1.4923 1.0092 0.7500 0.7500
0.6129 0.6129 0.5690 0.5690 0.3298 0.3298 0.5687 0.5687 0.4680 0.4680
0.3732 0.3732 0.2294 0.2226 0.2226
free energy = -0.242912134905E+04 energy without entropy= -0.242921905580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 27) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1217221E-02 (-0.6034633E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0228113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
3.9200 3.9200 1.7895 1.7895 1.3387 1.3387 1.5223 1.5223 0.9845 0.8216
0.8216 0.3298 0.3298 0.6077 0.6077 0.5661 0.5661 0.5960 0.5960 0.4686
0.4686 0.3735 0.3735 0.3424 0.3424 0.2205
free energy = -0.242912256627E+04 energy without entropy= -0.242921769258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 28) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) : 0.1841694E-02 (-0.7921871E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0228644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
3.9677 3.9677 1.7779 1.7779 1.5134 1.5134 1.5104 1.5104 0.9987 0.8283
0.8283 0.3298 0.3298 0.6246 0.6246 0.5629 0.5629 0.5875 0.5875 0.4678
0.4678 0.3735 0.3735 0.3378 0.3378 0.2127 0.2039
free energy = -0.242912072458E+04 energy without entropy= -0.242921980812E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 29) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.1044384E-02 (-0.6508534E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0228574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
5.3528 3.1166 3.1166 1.9419 1.9419 1.6483 1.6483 1.0926 1.0926 0.9870
0.9870 1.0318 0.3298 0.3298 0.5918 0.5918 0.6198 0.6198 0.5074 0.5074
0.5453 0.4692 0.4692 0.3736 0.3736 0.3915 0.3915 0.2215
free energy = -0.242912176896E+04 energy without entropy= -0.242921847794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 30) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.3624250E-02 (-0.3351196E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
10.0842 2.9569 2.9569 1.8412 1.8412 1.7498 1.7498 1.1742 1.1742 1.0369
1.0369 1.0940 0.3298 0.3298 0.5902 0.5902 0.6298 0.6298 0.4901 0.4901
0.5070 0.5070 0.4763 0.4763 0.3736 0.3736 0.3857 0.3857 0.2216
free energy = -0.242912539321E+04 energy without entropy= -0.242921596411E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 31) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1590183E-01 (-0.8389403E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0220869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
4.3459 4.3459 2.3191 2.3191 1.9553 1.9553 1.4804 1.4804 1.1662 1.1662
1.0484 1.0484 0.8166 0.8166 0.3298 0.3298 0.5867 0.5867 0.6217 0.6217
0.5033 0.5033 0.5837 0.4724 0.4724 0.3736 0.3736 0.3848 0.3848 0.2215
free energy = -0.242914129504E+04 energy without entropy= -0.242922323898E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 32) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) : 0.2081914E-01 (-0.8912966E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
4.6804 4.6804 2.4685 2.4685 1.8699 1.8699 1.4946 1.4946 1.2036 1.2036
1.0385 1.0385 0.8588 0.7230 0.7230 0.3298 0.3298 0.5854 0.5854 0.6196
0.6196 0.5022 0.5022 0.4723 0.4723 0.3736 0.3736 0.3841 0.3841 0.3371
0.2215
free energy = -0.242912047590E+04 energy without entropy= -0.242921854770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 33) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.4376360E-03 (-0.5558308E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
5.6527 5.6527 2.4755 2.4755 1.7613 1.7613 1.4655 1.4655 1.1906 1.1906
1.0447 1.0447 0.9441 0.3298 0.3298 0.5851 0.5851 0.6357 0.6357 0.6050
0.6050 0.5010 0.5010 0.4707 0.4707 0.3736 0.3736 0.4190 0.4190 0.3763
0.3763 0.2215
free energy = -0.242912003826E+04 energy without entropy= -0.242922018365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 34) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) : 0.7848385E-02 (-0.1634119E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
5.3999 5.3999 2.4697 2.4697 1.7779 1.7779 1.4487 1.4487 1.1894 1.1894
1.0339 1.0339 0.9694 0.3298 0.3298 0.5832 0.5832 0.5008 0.5008 0.6255
0.6255 0.5969 0.5969 0.4693 0.4693 0.4706 0.4706 0.3736 0.3736 0.3815
0.3815 0.1716 0.2215
free energy = -0.242911218988E+04 energy without entropy= -0.242923801507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 35) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2021171E-02 (-0.2233805E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
5.3953 5.3953 2.4603 2.4603 1.7789 1.7789 1.4432 1.4432 1.1932 1.1932
1.0351 1.0351 1.0014 0.3449 0.3298 0.3298 0.6347 0.6347 0.5834 0.5834
0.5881 0.5881 0.5003 0.5003 0.4707 0.4707 0.3736 0.3736 0.4595 0.4595
0.3811 0.3811 0.2215 0.2150
free energy = -0.242911421105E+04 energy without entropy= -0.242923295491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 36) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.3940722E-03 (-0.2708200E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
5.2474 5.2474 2.4314 2.4314 1.7755 1.7755 1.4229 1.4229 1.2037 1.2037
1.1297 1.0427 1.0427 0.6945 0.3298 0.3298 0.5865 0.5865 0.6318 0.6318
0.5969 0.5969 0.5012 0.5012 0.4301 0.4301 0.4709 0.4709 0.3847 0.3847
0.3736 0.3736 0.4048 0.4048 0.2215
free energy = -0.242911381698E+04 energy without entropy= -0.242923410527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 37) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.1780907E-03 (-0.1883912E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
4.5720 4.5720 2.8346 1.9865 1.9865 1.7446 1.7446 1.2455 1.2455 1.2354
1.2354 1.3195 1.0312 1.0312 0.7155 0.7155 0.3298 0.3298 0.5905 0.5905
0.5069 0.5069 0.5557 0.5557 0.5790 0.5790 0.6079 0.6079 0.4713 0.4713
0.3830 0.3830 0.3737 0.3737 0.3627 0.2215
free energy = -0.242911399507E+04 energy without entropy= -0.242923347871E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 38) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1166513E-02 (-0.3485048E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
4.2737 4.0030 4.0030 2.0800 2.0800 1.7345 1.7345 1.2384 1.2384 1.2527
1.0156 1.0156 1.1082 1.1082 0.9759 0.9759 0.3298 0.3298 0.5817 0.5817
0.6122 0.6122 0.6047 0.6047 0.5152 0.5152 0.5049 0.5049 0.4729 0.4729
0.3834 0.3834 0.3737 0.3737 0.3971 0.3971 0.2215
free energy = -0.242911516158E+04 energy without entropy= -0.242922989500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 39) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.6982113E-03 (-0.3140576E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
5.4485 3.4804 3.4804 2.2735 2.2735 1.7136 1.7136 1.2245 1.2245 1.2368
1.1836 1.1836 1.0259 1.0259 0.9458 0.9458 0.3298 0.3298 0.5831 0.5831
0.6012 0.6012 0.6042 0.6042 0.5089 0.5089 0.4855 0.4855 0.4714 0.4714
0.3736 0.3736 0.3847 0.3847 0.3999 0.3999 0.3424 0.2215
free energy = -0.242911446337E+04 energy without entropy= -0.242923181450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 40) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1640886E-02 (-0.5216978E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
7.1751 2.8340 2.8340 2.7128 2.7128 1.6778 1.6778 1.3138 1.2058 1.2058
1.1132 1.1132 1.0337 1.0337 0.9440 0.9440 0.3298 0.3298 0.5766 0.5766
0.5830 0.5830 0.6055 0.6055 0.6173 0.6173 0.5129 0.5129 0.5164 0.5164
0.4734 0.4734 0.3832 0.3832 0.3737 0.3737 0.4062 0.4062 0.2215
free energy = -0.242911610426E+04 energy without entropy= -0.242922742485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 41) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.4916478E-02 (-0.1013348E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
8.7408 3.2113 3.2113 2.7180 2.7180 1.6180 1.6180 1.4309 1.2622 1.2622
1.1591 1.1591 1.0273 1.0273 0.9714 0.9714 0.7815 0.7815 0.3298 0.3298
0.5821 0.5821 0.6209 0.6209 0.5226 0.5226 0.4986 0.4986 0.6059 0.6059
0.4901 0.4901 0.4701 0.4701 0.3833 0.3833 0.3737 0.3737 0.3752 0.2215
free energy = -0.242912102073E+04 energy without entropy= -0.242921827025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 42) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.4378392E-02 (-0.3842720E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
9.9168 3.2119 3.2119 2.7097 2.7097 1.6135 1.6135 1.4777 1.3127 1.3127
1.1672 1.1672 1.0463 1.0463 0.9798 0.9798 0.7756 0.7756 0.3298 0.3298
0.5831 0.5831 0.6172 0.6172 0.6056 0.6056 0.5209 0.5209 0.4979 0.4979
0.4712 0.4712 0.4704 0.4704 0.3833 0.3833 0.3737 0.3737 0.3667 0.2215
0.2876
free energy = -0.242912539913E+04 energy without entropy= -0.242921568527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 43) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.6797022E-02 (-0.1803785E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
9.9708 3.2179 3.2179 2.7089 2.7089 1.6129 1.6129 1.4819 1.3138 1.3138
1.1679 1.1679 1.0468 1.0468 0.9798 0.9798 0.7753 0.7753 0.3298 0.3298
0.5831 0.5831 0.6172 0.6172 0.6049 0.6049 0.5206 0.5206 0.4977 0.4977
0.4711 0.4711 0.4711 0.4711 0.3833 0.3833 0.3737 0.3737 0.0366 0.3684
0.2215 0.2628
free energy = -0.242913219615E+04 energy without entropy= -0.242921689927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 44) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.6800911E-03 (-0.5474046E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
10.2969 3.4080 3.4080 2.6998 2.6998 1.6011 1.6011 1.3150 1.3150 1.4375
1.1717 1.1717 1.0559 1.0559 0.9754 0.9754 0.8029 0.8029 0.3298 0.3298
0.5835 0.5835 0.6176 0.6176 0.6077 0.6077 0.5211 0.5211 0.4981 0.4981
0.0305 0.4722 0.4722 0.3833 0.3833 0.4311 0.4311 0.3736 0.3736 0.3723
0.3723 0.1538 0.2215
free energy = -0.242913287624E+04 energy without entropy= -0.242921751705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 45) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3474273E-03 (-0.6054201E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
10.7316 3.4802 3.4802 2.6955 2.6955 1.5983 1.5983 1.4357 1.3240 1.3240
1.1760 1.1760 1.0627 1.0627 0.9805 0.9805 0.7970 0.7970 0.5830 0.5830
0.6173 0.6173 0.6124 0.6124 0.3298 0.3298 0.5164 0.5164 0.4927 0.4927
0.4715 0.4715 0.4400 0.4400 0.3834 0.3834 0.3737 0.3737 0.0432 0.3701
0.3609 0.3609 0.1206 0.2215
free energy = -0.242913322367E+04 energy without entropy= -0.242921770288E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 46) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1120249E-02 (-0.4039293E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
18.1346 2.9198 2.9198 2.7450 2.7450 2.0971 2.0971 1.5404 1.5404 1.1779
1.1779 1.3383 0.8516 0.8516 0.6775 0.6775 0.5001 0.5001 0.7629 0.7629
0.5608 0.5608 0.0486 0.4061 0.4061 0.0360 0.2683 0.2683 0.6367 0.5637
0.5637 0.5223 0.5223 0.1197 0.4907 0.4907 0.1949 0.3311 0.3311 0.3939
free energy = -0.242913434392E+04 energy without entropy= -0.242921832352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 47) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) : 0.1275187E-01 (-0.3069055E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
26.8903 2.7079 2.7079 2.7951 2.7951 2.0484 2.0484 1.5913 1.5913 1.1471
1.1471 1.1937 0.8852 0.8852 0.6005 0.6005 0.6685 0.6685 0.7910 0.7910
0.0393 0.4514 0.4514 0.5544 0.5544 0.0309 0.2551 0.2551 0.6393 0.5372
0.5372 0.5636 0.5636 0.2217 0.2217 0.4878 0.4878 0.1743 0.4364 0.3531
0.2779
free energy = -0.242912159204E+04 energy without entropy= -0.242921751320E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 48) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2523397E-02 (-0.7701617E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0237627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
28.6443 2.6359 2.6359 2.6961 2.6961 2.0577 2.0577 1.6560 1.6560 1.2189
1.2189 1.0573 0.8667 0.8667 0.6601 0.6601 0.6544 0.6544 0.8063 0.8063
0.0939 0.4475 0.4475 0.5422 0.5422 0.6364 0.5940 0.5940 0.5332 0.5332
0.0297 0.2555 0.2555 0.1853 0.1853 0.4849 0.4849 0.4374 0.3548 0.2980
0.1612 0.1931
free energy = -0.242911906864E+04 energy without entropy= -0.242922143679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 49) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) : 0.4048746E-02 (-0.1150087E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
29.1220 2.5970 2.5970 2.8111 2.8111 1.8428 1.8428 1.7493 1.7493 1.3047
1.3047 1.0667 0.8441 0.8441 0.6753 0.6753 0.6836 0.6836 0.1225 0.7828
0.7828 0.2730 0.2730 0.4808 0.4808 0.0303 0.5341 0.5341 0.2923 0.2923
0.5323 0.5323 0.5678 0.5678 0.5827 0.4629 0.4629 0.4504 0.1910 0.1910
0.2090 0.2928 0.3292
free energy = -0.242911501990E+04 energy without entropy= -0.242922944929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 50) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1146221E-02 (-0.2734875E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
30.7358 2.5772 2.5772 2.7733 2.7733 1.8469 1.8469 1.7770 1.7770 1.3668
1.3668 1.0521 0.7104 0.7104 0.8686 0.8686 0.6567 0.6567 0.4192 0.4192
0.7745 0.7745 0.1102 0.4963 0.4963 0.5733 0.5733 0.0305 0.2708 0.2708
0.5307 0.5307 0.5722 0.5722 0.5537 0.4719 0.4719 0.4493 0.1857 0.1857
0.3382 0.2918 0.1846 0.1667
free energy = -0.242911387368E+04 energy without entropy= -0.242923296153E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 51) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.1642062E-02 (-0.5354923E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
5.0163 5.0163 1.4378 2.1826 1.6997 1.6997 1.4964 1.4964 0.8748 0.8748
1.2120 1.2120 0.9168 0.9168 0.3742 0.7529 0.7529 0.8100 0.8100 0.7835
0.7835 0.5305 0.5305 0.5989 0.5989 0.2545 0.2545 0.0118 0.5429 0.5429
0.4814 0.4814 0.4037 0.4037 0.3303 0.3303 0.0728 0.1471 0.1471 0.2670
free energy = -0.242911223162E+04 energy without entropy= -0.242923715526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 52) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) : 0.1977760E-01 ( 0.4558075E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0235432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
11.0404 3.0211 3.0211 1.3425 1.7003 1.7003 1.6944 1.6944 0.9364 0.9364
1.1827 1.1827 0.4245 0.8064 0.8064 0.8166 0.6726 0.6726 0.7266 0.7266
0.7001 0.7001 0.3066 0.3066 0.4292 0.4292 0.6055 0.6055 0.4967 0.4967
0.0238 0.0621 0.0621 0.4864 0.4864 0.4036 0.3341 0.3341 0.2705 0.1723
0.1020
free energy = -0.242909245401E+04 energy without entropy= -0.242927944434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 53) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7410631E-02 (-0.7107259E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0228200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
14.9217 3.0513 3.0513 1.7149 1.7149 1.6945 1.6945 1.0183 1.0183 0.9591
0.9591 1.2234 1.2234 0.8065 0.8065 0.2982 0.7608 0.7608 0.7952 0.6956
0.6956 0.5813 0.5813 0.2184 0.2184 0.0101 0.0101 0.3940 0.3940 0.5832
0.5832 0.4674 0.4674 0.5167 0.5167 0.3736 0.3736 0.4019 0.0551 0.1990
0.1990 0.2305
free energy = -0.242909986464E+04 energy without entropy= -0.242926702018E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 54) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.8745992E-04 (-0.8508689E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0228225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
15.7318 2.9770 2.9770 1.6502 1.6502 1.0517 1.0517 1.6153 1.6153 1.3533
1.3533 0.9671 0.9671 0.8099 0.8099 0.3088 0.8068 0.8068 0.7807 0.7807
0.6073 0.6073 0.1267 0.1267 0.0178 0.0178 0.3931 0.3931 0.0593 0.2359
0.2359 0.6473 0.4661 0.4661 0.5643 0.5643 0.4790 0.4790 0.1660 0.4188
0.3850 0.3850 0.2704
free energy = -0.242909977718E+04 energy without entropy= -0.242926689987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 55) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.3484021E-03 (-0.5879047E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0228738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
11.4416 2.9289 2.9289 1.5969 1.5969 1.6607 1.6607 1.1205 1.1205 0.8804
0.8804 1.3190 1.3190 0.8420 0.8420 0.3118 0.3118 0.8123 0.8123 0.7872
0.7872 0.6156 0.6156 0.6524 0.4711 0.4711 0.3957 0.3957 0.0245 0.2555
0.2555 0.0939 0.0939 0.0643 0.0643 0.5628 0.5628 0.4786 0.4786 0.1569
0.4122 0.3880 0.3880 0.2752
free energy = -0.242909942878E+04 energy without entropy= -0.242926713313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 56) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1520703E-02 (-0.1002251E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0229637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
7.2225 2.2353 2.2353 1.7748 1.6145 1.6145 1.2378 1.2378 0.7426 0.7426
1.1427 0.4642 0.7828 0.7828 0.8915 0.7131 0.7131 0.3166 0.3166 0.5059
0.5059 0.6294 0.6294 0.4963 0.4963 0.6131 0.5402 0.5402 0.0086 0.0705
0.0705 0.0469 0.3769 0.3769 0.1836 0.1836 0.3020 0.3020 0.3907 0.3013
free energy = -0.242909790808E+04 energy without entropy= -0.242927018344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 57) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.2446087E-02 (-0.1150765E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0230666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
6.7487 1.3325 1.3325 1.7879 1.7879 1.7810 1.6156 1.6156 1.1390 1.1390
0.8404 0.8404 0.3996 0.3996 0.9692 0.9692 0.6597 0.6597 0.3702 0.3702
0.6816 0.6816 0.5241 0.5241 0.6240 0.5670 0.5670 0.1876 0.1876 0.1050
0.1050 0.0091 0.0467 0.4219 0.4219 0.1891 0.1891 0.3066 0.3066 0.3944
0.3092
free energy = -0.242909546199E+04 energy without entropy= -0.242927405985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 58) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.2122674E-02 (-0.3112690E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0229361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8174
6.2350 1.2801 1.2801 1.8589 1.5948 1.5948 1.6342 1.6342 1.2372 1.2372
0.9761 0.9761 0.5467 0.8685 0.8685 0.7647 0.7647 0.2585 0.4252 0.4252
0.7080 0.7080 0.6453 0.5693 0.5693 0.4882 0.4882 0.3443 0.3443 0.0586
0.0099 0.0460 0.1540 0.1540 0.4151 0.4151 0.1829 0.1829 0.3447 0.3447
0.3872 0.3124
free energy = -0.242909758466E+04 energy without entropy= -0.242926892245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 59) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1031032E-02 (-0.9450814E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0231367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
4.7087 4.7087 1.8844 1.6950 1.6950 0.9749 0.9749 1.3524 1.3524 1.0934
1.0934 0.9534 0.9534 0.4090 0.9113 0.9113 0.5419 0.5419 0.7335 0.7335
0.6661 0.6661 0.6726 0.5410 0.5410 0.5628 0.5628 0.3908 0.3908 0.3909
0.3909 0.3437 0.3437 0.0126 0.0073 0.0553 0.1385 0.1385 0.2532 0.2532
0.1754 0.3793 0.3115
free energy = -0.242909655363E+04 energy without entropy= -0.242927137550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 60) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.6463257E-03 (-0.5750991E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0232388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
4.7821 4.7821 1.8365 1.6806 1.6806 0.9159 0.9159 1.3547 1.3547 1.1050
1.1050 0.9643 0.9643 0.4100 1.0173 0.5780 0.5780 0.8491 0.7383 0.7383
0.6020 0.6020 0.6376 0.6136 0.6136 0.5685 0.5685 0.3880 0.3880 0.4355
0.4355 0.0338 0.0017 0.0774 0.0774 0.0612 0.1458 0.1458 0.2727 0.2727
0.3263 0.3263 0.3901 0.3094
free energy = -0.242909590731E+04 energy without entropy= -0.242927274912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 61) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.1184956E-03 (-0.3711909E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0232439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
2.9485 2.9485 1.6761 1.6761 1.9162 1.9162 1.4865 1.4865 1.3744 1.3744
0.8416 0.8416 0.7930 0.7930 0.6775 0.6775 0.4244 0.4244 0.1952 0.1975
0.1975 0.4192 0.4192 0.5433 0.5433 0.4586 0.4586 0.4955 0.4955 0.0258
0.0258 0.1326 0.1326 0.0421 0.2734 0.2734 0.1802 0.1802 0.2638 0.3390
free energy = -0.242909578881E+04 energy without entropy= -0.242927294824E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 62) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.9652356E-02 (-0.7639368E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0226472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
5.6041 1.6663 1.8041 1.8041 1.8580 1.8580 1.5210 1.5210 1.3574 1.2932
0.7519 0.7519 0.7933 0.7933 0.6795 0.6795 0.2432 0.4123 0.4123 0.2927
0.2927 0.5815 0.5815 0.4263 0.4263 0.4586 0.4586 0.5471 0.5096 0.4456
0.0216 0.0216 0.1314 0.1314 0.0403 0.2676 0.2676 0.1603 0.1603 0.2608
0.3413
free energy = -0.242910544117E+04 energy without entropy= -0.242925156707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 63) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.9189975E-03 (-0.1509699E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0222314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
5.1751 1.9243 1.9243 1.8832 1.8832 1.3617 1.4279 1.4279 1.3528 1.3528
0.8220 0.8220 0.6952 0.6952 0.7847 0.7618 0.7254 0.7254 0.4277 0.4277
0.2579 0.2579 0.1680 0.5414 0.3955 0.3955 0.4587 0.4587 0.0401 0.0401
0.1302 0.1302 0.0414 0.1493 0.1493 0.3963 0.3963 0.3053 0.3053 0.3805
0.2857 0.3135
free energy = -0.242910452217E+04 energy without entropy= -0.242925324347E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 64) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) : 0.4007435E-02 (-0.9339233E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
5.0425 2.5594 1.7030 1.7030 1.9440 1.9440 1.4226 1.4226 1.3461 1.3461
0.8460 0.8460 1.0426 0.7440 0.7440 0.2099 0.2985 0.2985 0.4238 0.4238
0.6513 0.6513 0.6633 0.5158 0.5158 0.3897 0.3897 0.5344 0.4262 0.4262
0.4652 0.4652 0.0209 0.0209 0.1337 0.1337 0.0413 0.2763 0.2763 0.1578
0.1578 0.2290 0.3468
free energy = -0.242910051473E+04 energy without entropy= -0.242926154730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 65) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.4658011E-04 (-0.4270326E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
3.6941 3.6941 1.9500 1.9500 1.2533 1.2533 1.4980 1.4980 1.3218 1.3218
0.9651 0.9651 1.0616 0.7590 0.7590 0.4896 0.4896 0.6740 0.6740 0.6751
0.5559 0.5559 0.1775 0.3856 0.3856 0.2770 0.2770 0.5520 0.5182 0.3848
0.3848 0.0463 0.1257 0.1257 0.0216 0.0216 0.4247 0.0439 0.2771 0.2771
0.1647 0.1647 0.3259 0.2251
free energy = -0.242910056131E+04 energy without entropy= -0.242926142650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 66) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1015865E-03 (-0.5406233E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
3.0304 3.0304 2.5618 1.9871 1.3459 1.3459 1.3692 1.3692 1.2321 0.7644
0.7644 0.8520 0.6498 0.6498 0.5736 0.5736 0.7025 0.7025 0.6466 0.6466
0.2494 0.2494 0.5176 0.5176 0.3176 0.3176 0.3492 0.3492 0.3390 0.3390
0.0794 0.2026 0.2026 0.2054 0.2054 0.1117 0.1117 0.0201 0.0126 0.0126
free energy = -0.242910066290E+04 energy without entropy= -0.242926058886E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 67) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1048775E-01 (-0.1033381E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0227812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
3.4302 3.4302 2.5639 1.9002 1.4402 1.4402 1.2779 1.2779 1.2249 0.8087
0.8087 0.4423 0.4423 0.6314 0.6314 0.8605 0.6915 0.6915 0.6214 0.6214
0.6535 0.6535 0.2546 0.2546 0.3057 0.3057 0.4371 0.3268 0.3268 0.3463
0.3463 0.0795 0.2222 0.2222 0.1848 0.1848 0.0422 0.0422 0.0035 0.0692
0.0692
free energy = -0.242911115065E+04 energy without entropy= -0.242923718771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 68) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2857283E-02 (-0.4564280E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7437
3.4016 3.4016 2.5663 1.9272 1.4709 1.4709 1.2682 1.2682 1.2199 0.8533
0.8533 0.6585 0.6585 0.4803 0.4803 0.8411 0.6543 0.6543 0.6913 0.6913
0.6373 0.6373 0.2592 0.2592 0.3912 0.3912 0.3785 0.3785 0.2755 0.2755
0.2405 0.2405 0.2995 0.2995 0.2343 0.2343 0.0756 0.0862 0.0862 0.0075
0.0176 0.0176
free energy = -0.242911400793E+04 energy without entropy= -0.242923213141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 69) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4197218E-03 (-0.8490389E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
3.1868 3.1868 2.5673 1.9636 1.4897 1.4897 1.2903 1.2903 1.1964 0.8563
0.8563 0.7248 0.7248 0.5299 0.5299 0.8394 0.2741 0.2741 0.6713 0.6713
0.6818 0.6818 0.6200 0.6200 0.4345 0.4345 0.2706 0.2706 0.4036 0.3452
0.3452 0.2903 0.2903 0.0564 0.2341 0.2341 0.0531 0.0531 0.0048 0.0820
0.0820 0.1536 0.1536
free energy = -0.242911442766E+04 energy without entropy= -0.242923171404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 70) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.7092377E-03 (-0.1550850E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
3.2978 3.2978 2.6503 1.8855 1.8855 1.9063 1.5038 1.5038 1.2674 1.2674
1.1225 0.7380 0.7380 0.9127 0.8330 0.8330 0.6623 0.6623 0.2709 0.2709
0.6482 0.6482 0.3318 0.3318 0.4723 0.4723 0.4296 0.4296 0.3857 0.3857
0.3252 0.3252 0.2523 0.2523 0.1972 0.1972 0.2465 0.2465 0.0857 0.0857
0.0601 0.0923 0.0094 0.0094
free energy = -0.242911513689E+04 energy without entropy= -0.242923036232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 71) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1034834E-02 (-0.7935520E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0231317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
5.1737 2.0891 2.1994 2.1994 1.8746 1.5991 1.5991 0.7614 1.2078 1.2078
1.0414 1.0414 0.7317 0.7317 0.8142 0.3489 0.3489 0.6926 0.1348 0.5961
0.5961 0.5174 0.5174 0.1131 0.1131 0.0259 0.0058 0.0058 0.3547 0.3547
0.0817 0.1717 0.1717 0.2796 0.2796 0.3950 0.3950 0.2586 0.2586 0.3637
free energy = -0.242911410206E+04 energy without entropy= -0.242923262157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 72) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.4834126E-02 ( 0.6958986E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
5.0991 1.7355 2.2747 2.1019 2.1019 1.6167 1.6167 0.9044 1.2935 1.1522
0.9230 0.9230 0.8444 0.8444 0.4695 0.4695 0.7182 0.6534 0.6534 0.5816
0.5816 0.5084 0.5084 0.1331 0.1244 0.1244 0.3786 0.3786 0.3126 0.3126
0.0406 0.0056 0.0010 0.1798 0.1798 0.0934 0.1629 0.1629 0.3422 0.3422
0.3910
free energy = -0.242910926793E+04 energy without entropy= -0.242924284539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 73) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4312350E-03 (-0.9054357E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
5.6550 2.1962 2.1962 2.2665 1.1666 1.1666 1.6457 1.6457 1.2125 1.2125
0.9787 0.9787 0.8056 0.8056 0.4895 0.4895 0.7716 0.7716 0.6604 0.5560
0.5560 0.5142 0.5142 0.1363 0.1363 0.0957 0.0957 0.3990 0.3990 0.3003
0.3003 0.0050 0.0025 0.0601 0.1745 0.1745 0.1288 0.2217 0.2217 0.2740
0.3848 0.3935
free energy = -0.242910969917E+04 energy without entropy= -0.242924223050E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 74) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.1312980E-02 ( 0.2755624E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
5.4369 2.3195 2.3195 2.2429 1.1896 1.1896 1.6519 1.6519 1.6270 1.1784
1.0345 1.0345 0.9020 0.9020 0.7713 0.7713 0.4773 0.4773 0.6513 0.6005
0.6005 0.5309 0.5309 0.1352 0.1408 0.1408 0.4437 0.4437 0.3492 0.3492
0.0667 0.3146 0.3146 0.0060 0.0013 0.1698 0.1698 0.0730 0.1364 0.1692
0.3132 0.3132 0.3848
free energy = -0.242911101215E+04 energy without entropy= -0.242923934268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 75) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.5580525E-03 (-0.8043627E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
5.1249 2.3223 2.3223 2.2468 1.4774 1.7395 1.6178 1.6178 0.8208 1.1474
1.1474 1.0890 0.9036 0.9036 0.5925 0.5925 0.7689 0.7689 0.6869 0.6869
0.1448 0.1309 0.1309 0.6088 0.5262 0.5262 0.0704 0.4333 0.4333 0.0060
0.0060 0.0508 0.3419 0.3419 0.1697 0.1697 0.1318 0.2146 0.2146 0.4495
0.3708 0.3708 0.3385 0.3385
free energy = -0.242911157020E+04 energy without entropy= -0.242923830583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 76) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.2673578E-03 (-0.1359965E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
3.9719 3.9719 2.3852 2.0302 2.0302 1.8272 1.3921 1.3921 1.0883 1.0883
1.0023 1.0023 0.3932 0.7580 0.7580 0.6451 0.6451 0.6410 0.6410 0.5930
0.5930 0.4917 0.4917 0.3259 0.3259 0.1167 0.2080 0.2080 0.3210 0.3210
0.3307 0.2696 0.2696 0.0108 0.0169 0.0169 0.0268 0.1254 0.1254 0.1464
free energy = -0.242911130284E+04 energy without entropy= -0.242923913568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 77) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) : 0.5474319E-03 (-0.1078459E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
4.2048 4.2048 2.4851 2.0039 2.0039 1.9714 1.4447 1.4447 1.3658 0.8791
0.8791 0.4917 0.8275 0.8275 0.8850 0.8850 0.6565 0.6565 0.6821 0.6821
0.7081 0.4901 0.4901 0.4959 0.1142 0.1989 0.1989 0.3426 0.3426 0.3322
0.3322 0.2854 0.2854 0.0502 0.0502 0.0134 0.0061 0.1049 0.1049 0.1505
0.1505
free energy = -0.242911075541E+04 energy without entropy= -0.242924105106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 78) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.2534686E-02 (-0.2968111E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
4.1034 4.1034 2.3778 2.1286 2.1286 2.0569 1.4805 1.4805 1.3717 1.0348
1.0348 0.9910 0.9910 0.3614 0.7400 0.7400 0.6193 0.6193 0.7065 0.7065
0.5349 0.5349 0.5314 0.4659 0.4659 0.1434 0.2278 0.2278 0.3328 0.3328
0.3429 0.3429 0.2999 0.2999 0.2146 0.1102 0.1102 0.0121 0.0075 0.0448
0.0448 0.1017
free energy = -0.242911329010E+04 energy without entropy= -0.242923422706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 79) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.3121143E-02 (-0.6553391E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0227178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
3.7662 3.7662 2.3867 2.1750 2.1750 2.0337 1.4732 1.4732 1.3702 1.1153
1.1153 1.0050 1.0050 0.2125 0.2125 0.7618 0.7618 0.7023 0.7023 0.4590
0.4590 0.5446 0.5446 0.4801 0.4801 0.5433 0.5093 0.5093 0.1166 0.1166
0.1921 0.1921 0.3378 0.3378 0.0106 0.0108 0.0108 0.1002 0.1002 0.1783
0.2984 0.2984 0.3431
free energy = -0.242911641124E+04 energy without entropy= -0.242922654713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 80) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7784054E-03 (-0.1176267E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
3.7954 3.7954 2.2972 2.1055 2.1055 1.9729 1.5411 1.5411 1.1897 1.1897
1.1698 1.0483 1.0483 0.4001 0.7873 0.7873 0.4487 0.4487 0.5615 0.5615
0.6198 0.6198 0.5814 0.5286 0.5286 0.4389 0.4389 0.1728 0.1728 0.3810
0.3810 0.3366 0.3366 0.3226 0.3226 0.0964 0.1152 0.1152 0.0469 0.0060
0.0060 0.0303 0.1932 0.1518
free energy = -0.242911718965E+04 energy without entropy= -0.242922533733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 81) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) :-0.6332243E-03 (-0.1415822E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0223495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
2.7844 2.7844 2.7606 2.7606 2.2529 1.8718 1.2032 1.2032 1.2750 1.1345
0.9391 0.9391 0.9707 0.9707 0.2378 0.2378 0.2164 0.5671 0.5671 0.3426
0.3426 0.4402 0.4402 0.5100 0.3350 0.3350 0.3756 0.3756 0.2105 0.2105
0.0642 0.0642 0.0335 0.0055 0.0065 0.1266 0.1266 0.2884 0.2884 0.2335
free energy = -0.242911782287E+04 energy without entropy= -0.242922414518E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 82) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2549515E-02 (-0.1663133E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8045
2.6227 2.6227 2.4170 2.4170 2.4191 1.9196 1.9196 1.8022 1.8022 1.1294
1.1294 0.9489 0.9489 0.7871 0.7871 0.4128 0.5502 0.5502 0.5717 0.5717
0.3997 0.3997 0.4758 0.0950 0.1030 0.1030 0.3518 0.3518 0.3893 0.3893
0.1830 0.1830 0.2803 0.2803 0.2054 0.2051 0.2051 0.0127 0.0127 0.0057
0.0237
free energy = -0.242911527336E+04 energy without entropy= -0.242922969763E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 83) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.5165597E-04 (-0.2288024E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0223706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7848
2.3158 2.3158 2.4870 2.4870 2.4029 1.9223 1.9223 1.8618 1.6073 1.1600
1.1600 0.8954 0.8954 0.9468 0.9468 0.2283 0.2283 0.5872 0.5872 0.5672
0.5672 0.3570 0.3570 0.1790 0.1790 0.4764 0.4549 0.3395 0.3395 0.3525
0.2876 0.2876 0.2872 0.2872 0.2513 0.1577 0.1577 0.0378 0.0378 0.0013
0.0088 0.0320
free energy = -0.242911532501E+04 energy without entropy= -0.242922954535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 84) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.1105747E-03 (-0.2385480E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0224656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
3.3675 3.3675 2.5577 2.3389 2.3389 1.9148 1.9148 1.8174 1.5478 0.9954
0.9954 1.1524 0.9314 0.9314 0.9488 0.3155 0.6494 0.6494 0.5637 0.5637
0.3922 0.3922 0.1495 0.3779 0.3779 0.4736 0.4409 0.3685 0.3685 0.3238
0.3238 0.0866 0.0866 0.2034 0.2034 0.0903 0.0903 0.0179 0.0179 0.0057
0.0251 0.1369 0.2499
free energy = -0.242911543559E+04 energy without entropy= -0.242922928628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 85) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1865689E-02 (-0.6726882E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0227230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
4.2065 4.2065 2.7882 2.3274 2.3274 2.0689 2.0689 1.7444 1.3917 1.2253
0.5448 0.8321 0.8321 0.9410 0.9410 0.7859 0.7859 0.7886 0.5957 0.5957
0.5278 0.5278 0.3871 0.3871 0.4639 0.4066 0.4066 0.3257 0.3257 0.1295
0.1295 0.2063 0.2063 0.3178 0.2645 0.1674 0.1674 0.0539 0.1241 0.0191
0.0191 0.0044 0.0360 0.0505
free energy = -0.242911730127E+04 energy without entropy= -0.242922531905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 86) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1459052E-02 (-0.3619994E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
2.3258 2.3258 2.5175 2.2217 1.7488 1.7488 1.6995 1.6995 1.3299 1.3299
0.6715 1.2214 0.3752 0.6527 0.6527 0.8684 0.6503 0.6503 0.7074 0.7074
0.3676 0.3676 0.1848 0.1848 0.4469 0.4469 0.2124 0.2124 0.3325 0.3325
0.3458 0.3458 0.3736 0.0138 0.0278 0.0278 0.0498 0.0921 0.2359 0.2359
free energy = -0.242911876033E+04 energy without entropy= -0.242922284037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 87) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.4847411E-02 (-0.4159552E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
3.0281 3.0281 2.6265 2.3018 2.3018 1.9821 1.6091 1.6091 1.3978 1.3978
1.2566 1.2566 1.2457 0.9263 0.6509 0.6509 0.6196 0.6196 0.6763 0.6763
0.1906 0.1906 0.3482 0.3482 0.4752 0.4752 0.3270 0.3270 0.3922 0.3922
0.2017 0.2017 0.1719 0.1719 0.0092 0.0092 0.0243 0.0708 0.0708 0.2358
0.2358
free energy = -0.242912360774E+04 energy without entropy= -0.242921836733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 88) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1183179E-02 (-0.1170675E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
2.7477 2.7477 2.6968 2.2935 2.2935 1.9820 1.4722 1.4722 1.5188 1.5188
1.2380 1.2380 1.2467 0.8980 0.7087 0.7087 0.6350 0.6350 0.4771 0.4771
0.5588 0.5588 0.2114 0.2114 0.4784 0.3537 0.3537 0.3611 0.3611 0.3599
0.3415 0.2032 0.2032 0.1988 0.1988 0.1124 0.1124 0.0207 0.0207 0.0178
0.0819 0.0819
free energy = -0.242912242456E+04 energy without entropy= -0.242921915424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 89) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.8703596E-03 (-0.3568032E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
3.0800 3.0800 2.6131 2.2698 2.1110 2.1110 1.4691 1.4691 1.5476 1.5476
1.3026 1.3026 1.2357 0.8124 0.8124 0.8797 0.6709 0.6709 0.6462 0.6462
0.5661 0.5661 0.1804 0.1804 0.3166 0.3166 0.4405 0.4100 0.3750 0.3750
0.3459 0.3459 0.1908 0.1908 0.2083 0.2083 0.1891 0.1891 0.0115 0.0115
0.0234 0.0718 0.0718
free energy = -0.242912155420E+04 energy without entropy= -0.242922003300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 90) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.6479289E-03 (-0.1169352E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
2.8709 2.8709 2.6159 2.2464 2.2464 2.1862 1.3729 1.3729 1.6117 1.6117
1.3436 1.3436 1.2524 0.7796 0.7796 0.7004 0.7004 0.7930 0.6518 0.6518
0.3400 0.3400 0.5544 0.5544 0.1823 0.1823 0.4696 0.3274 0.3274 0.4030
0.3537 0.3537 0.2138 0.2138 0.2596 0.2596 0.0923 0.0923 0.0132 0.0132
0.0376 0.0376 0.1323 0.2370
free energy = -0.242912090627E+04 energy without entropy= -0.242922094297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 91) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.1095579E-04 (-0.7560186E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
3.0582 3.0582 1.5747 1.5747 2.2198 1.9860 1.9860 1.8883 1.3515 1.3515
0.5678 0.8563 0.8563 0.7701 0.7701 0.6138 0.6138 0.3925 0.3925 0.6378
0.6378 0.6487 0.5520 0.4351 0.3776 0.3776 0.3549 0.0938 0.0938 0.1139
0.1139 0.2793 0.2793 0.0053 0.0130 0.0632 0.1743 0.1743 0.2262 0.2262
free energy = -0.242912091723E+04 energy without entropy= -0.242922093630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 92) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1068481E-01 (-0.9244917E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
3.3734 3.3734 2.5558 2.5558 2.3477 2.3477 2.2217 1.2505 1.2505 1.3511
1.3511 1.2276 0.8100 0.8100 0.6832 0.6832 0.3958 0.3958 0.6379 0.6379
0.5386 0.5386 0.5746 0.1942 0.1942 0.3594 0.3594 0.3875 0.3875 0.1259
0.1259 0.2832 0.2832 0.0105 0.0105 0.2009 0.2009 0.0450 0.0450 0.1078
0.1078
free energy = -0.242913160204E+04 energy without entropy= -0.242921636544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 93) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.4067667E-03 (-0.6724730E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
3.5279 3.5279 2.5950 2.5950 2.3756 2.3756 2.2256 1.2536 1.2536 1.3302
1.3302 1.1465 0.7863 0.7863 0.6675 0.6675 0.3775 0.3775 0.6445 0.6445
0.5516 0.5516 0.5744 0.1648 0.2004 0.2004 0.3915 0.3915 0.3457 0.3457
0.2813 0.2813 0.0861 0.0861 0.1914 0.1914 0.1518 0.1008 0.0483 0.0356
0.0000 0.0152
free energy = -0.242913200881E+04 energy without entropy= -0.242921696308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 94) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.9728192E-03 (-0.1055985E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
3.6795 3.6795 3.1469 2.4926 2.4926 2.2878 1.8616 1.4231 1.4231 1.1440
1.1440 1.1337 0.8868 0.8868 0.8703 0.6354 0.6354 0.4110 0.4110 0.4634
0.4634 0.6456 0.5748 0.5229 0.5229 0.4360 0.4360 0.4218 0.3861 0.2840
0.2840 0.1445 0.1445 0.2265 0.2265 0.0971 0.0971 0.1099 0.0250 0.0250
0.0117 0.0117 0.0509
free energy = -0.242913298163E+04 energy without entropy= -0.242921750735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 95) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7194100E-03 (-0.1137258E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
4.0362 3.0904 3.0904 2.9146 2.3163 1.9998 1.9998 1.2825 1.2825 1.2740
1.2740 1.0806 0.9111 0.9111 0.7294 0.7294 0.8594 0.3756 0.3756 0.6362
0.4940 0.4940 0.5627 0.5439 0.5439 0.3146 0.3146 0.1331 0.4452 0.3900
0.2927 0.2927 0.3027 0.3027 0.1970 0.1970 0.1195 0.1195 0.0795 0.0795
0.0110 0.0086 0.0152 0.0656
free energy = -0.242913370104E+04 energy without entropy= -0.242921789144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 96) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.1135577E-02 (-0.3405749E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
3.4073 2.2393 2.2393 2.5428 2.4269 2.4269 1.6525 1.6525 1.7240 1.5428
0.8752 0.8752 0.6969 0.6969 0.8359 0.8000 0.8000 0.3645 0.3645 0.4348
0.4348 0.6583 0.5462 0.5462 0.5173 0.5173 0.3258 0.3258 0.3317 0.2367
0.2367 0.1475 0.1475 0.0372 0.0246 0.0079 0.0470 0.0470 0.0538 0.0538
free energy = -0.242913483661E+04 energy without entropy= -0.242921855504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 97) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.8805606E-02 (-0.1113528E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
3.3659 2.3529 2.3529 2.4671 2.3896 2.3896 1.8193 1.4488 1.4488 1.2216
1.2216 1.0884 1.0884 0.6828 0.6828 0.8342 0.7792 0.7792 0.3439 0.3439
0.4388 0.4388 0.5528 0.5528 0.5911 0.5079 0.3419 0.3419 0.4405 0.4405
0.2256 0.2256 0.0805 0.0805 0.1354 0.1354 0.0203 0.0203 0.0091 0.0511
0.0511
free energy = -0.242912603101E+04 energy without entropy= -0.242921574666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 98) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.5195272E-02 (-0.4355267E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
3.1980 2.7157 2.7157 2.5614 2.3055 2.3055 1.8130 1.4164 1.4164 1.2182
1.2182 1.0088 1.0088 0.9054 0.9054 0.8136 0.6020 0.6020 0.4039 0.4039
0.6082 0.6082 0.4133 0.4133 0.5787 0.5787 0.5270 0.5270 0.3696 0.3696
0.0768 0.2449 0.2150 0.2150 0.0856 0.0856 0.0099 0.0099 0.0207 0.1429
0.1429 0.0803
free energy = -0.242912083574E+04 energy without entropy= -0.242921864375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 99) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.2760444E-02 (-0.3255629E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
2.7795 2.6613 2.3223 2.3223 1.1964 1.5955 1.5955 1.8827 1.5041 1.5041
1.3063 1.3063 0.3917 0.7901 0.7901 0.9213 0.9213 0.9125 0.5846 0.5846
0.6608 0.6608 0.7124 0.7124 0.5923 0.5923 0.3352 0.3352 0.4762 0.1369
0.4226 0.1160 0.1160 0.2557 0.2557 0.1797 0.1797 0.1514 0.1289 0.0093
0.0093 0.0177 0.0612
free energy = -0.242911807529E+04 energy without entropy= -0.242922291864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 100) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.6872942E-02 (-0.1087816E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
2.9011 2.5288 2.0121 2.0121 2.1762 2.1762 1.9651 1.4894 1.4894 1.2703
1.2703 0.7817 0.8254 0.8254 0.9695 0.9695 0.8576 0.5825 0.5825 0.4083
0.4083 0.6701 0.6701 0.6637 0.6637 0.6054 0.6054 0.4277 0.4277 0.1555
0.4773 0.2085 0.2085 0.4086 0.0097 0.0080 0.0214 0.0573 0.0573 0.1072
0.1072 0.2165 0.2165 0.2418
free energy = -0.242911120235E+04 energy without entropy= -0.242924010445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 101) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.5400578E-02 (-0.1262290E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
6.0168 2.7006 2.7006 2.1532 2.1532 1.7052 1.7052 1.4734 1.4734 1.1018
0.7473 0.7473 0.8310 0.8310 0.7282 0.7282 0.7527 0.7527 0.7379 0.6523
0.6523 0.3421 0.3421 0.4998 0.4998 0.4159 0.4159 0.1569 0.1569 0.2372
0.2372 0.2270 0.1675 0.1675 0.0510 0.0510 0.0088 0.0088 0.0683 0.0683
free energy = -0.242911660293E+04 energy without entropy= -0.242922589669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 102) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2705498E-02 (-0.9581465E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
5.0819 2.6519 2.6519 2.1386 2.1386 1.7671 1.7671 1.4282 1.4282 1.1358
1.1358 1.1774 0.8293 0.8293 0.8738 0.8738 0.6545 0.6545 0.2786 0.2786
0.5561 0.5561 0.6791 0.6067 0.6067 0.1940 0.2893 0.2893 0.4418 0.3904
0.3904 0.1965 0.1965 0.2222 0.1395 0.1395 0.0143 0.0143 0.0091 0.0805
0.0404
free energy = -0.242911930843E+04 energy without entropy= -0.242922079196E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 103) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.2207901E-02 (-0.9538997E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
4.8206 2.6801 2.6801 2.2952 2.1069 1.8071 1.8071 1.5276 1.2540 1.2540
1.1204 1.1204 0.7773 0.7773 0.8844 0.8844 0.6518 0.6518 0.7381 0.5640
0.5640 0.6042 0.6042 0.1984 0.2015 0.2015 0.3072 0.3072 0.3916 0.3916
0.2153 0.2153 0.0158 0.0158 0.0071 0.0456 0.0797 0.1838 0.1838 0.3063
0.4360 0.4549
free energy = -0.242912151633E+04 energy without entropy= -0.242921799104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 104) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1159017E-03 (-0.7173915E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
4.9141 3.0066 2.2817 2.2817 1.7951 1.7951 1.8152 1.8152 1.8380 1.1684
1.1684 0.7470 0.7470 0.9627 0.9627 0.7409 0.7409 0.6726 0.6726 0.7467
0.7467 0.3281 0.3281 0.5863 0.5863 0.4302 0.4302 0.2722 0.2722 0.4415
0.4415 0.4320 0.1401 0.2284 0.1872 0.1872 0.1478 0.1478 0.0116 0.0124
0.0124 0.0588 0.0588
free energy = -0.242912140043E+04 energy without entropy= -0.242921826713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 105) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.1059225E-02 (-0.1402010E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
5.8381 3.2209 2.2617 2.2617 1.8151 1.8151 1.8361 1.8361 1.8243 0.8736
0.8736 1.1779 1.1779 0.9755 0.9755 0.6939 0.6939 0.7097 0.7097 0.7511
0.7511 0.5978 0.5978 0.3144 0.3144 0.4312 0.4312 0.2334 0.2334 0.4768
0.4005 0.4005 0.2584 0.2584 0.2438 0.2438 0.2282 0.1649 0.0869 0.0456
0.0456 0.0130 0.0130 0.0018
free energy = -0.242912245965E+04 energy without entropy= -0.242921734811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 106) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2144638E-03 (-0.1593048E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
5.8437 2.4014 2.4014 1.7141 1.7141 1.8638 1.8095 1.4360 1.4360 1.0091
1.0091 0.5863 0.5863 1.0134 0.9545 0.6862 0.6862 0.7395 0.7395 0.8181
0.4594 0.4594 0.1312 0.1312 0.0947 0.0947 0.0157 0.0028 0.2566 0.2566
0.0804 0.1328 0.1328 0.4317 0.4317 0.4759 0.4759 0.4677 0.3483 0.3165
free energy = -0.242912224519E+04 energy without entropy= -0.242921755351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 107) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.1862191E-02 (-0.9917376E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
5.5479 2.4036 2.4036 1.7999 1.7999 1.9715 1.8507 1.2855 1.2855 1.1832
1.1832 1.1962 0.5990 0.5990 0.7280 0.7280 0.7895 0.7895 0.8513 0.7339
0.4473 0.4473 0.5904 0.5904 0.0872 0.0872 0.1232 0.1232 0.2768 0.2768
0.0063 0.0063 0.1030 0.1030 0.1446 0.3797 0.3797 0.4707 0.4555 0.3544
0.3108
free energy = -0.242912038300E+04 energy without entropy= -0.242921948024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 108) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1042685E-04 (-0.2521973E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
5.4193 2.3817 2.3817 1.8469 1.8469 1.9720 1.7093 1.3680 1.3680 1.1700
1.1700 1.1897 0.5336 0.5336 0.9747 0.8050 0.8050 0.6138 0.6138 0.4766
0.4766 0.7013 0.6490 0.6490 0.0989 0.0989 0.4263 0.4263 0.4698 0.4272
0.4272 0.2519 0.2519 0.3409 0.3409 0.1014 0.1014 0.1590 0.1590 0.0832
0.0015 0.0116
free energy = -0.242912037257E+04 energy without entropy= -0.242921953478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 109) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1626559E-03 (-0.2389929E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
4.9376 2.3203 2.3203 1.9317 1.9317 1.9758 1.7782 1.7782 1.7120 1.1548
1.1548 0.4087 0.4087 0.8806 0.8806 0.9569 0.9569 0.6147 0.6147 0.7593
0.7593 0.5189 0.5189 0.3101 0.3101 0.5125 0.5125 0.5821 0.5821 0.5041
0.0679 0.0679 0.0659 0.0659 0.0023 0.3392 0.3392 0.0497 0.1213 0.2218
0.2218 0.3817 0.2998
free energy = -0.242912020991E+04 energy without entropy= -0.242921975263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 110) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.4080216E-03 (-0.6810000E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0235125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
4.5459 2.4977 2.4977 2.0110 2.0110 2.0213 2.0213 1.9740 1.7235 1.7235
1.1717 1.1717 0.9066 0.9066 0.9517 0.9517 0.6012 0.6012 0.7026 0.7026
0.5074 0.5074 0.3645 0.3645 0.1446 0.1446 0.0508 0.0295 0.0295 0.0089
0.0288 0.0519 0.3550 0.3550 0.1791 0.1791 0.6042 0.4897 0.4897 0.5044
0.5044 0.3629 0.3629 0.3808
free energy = -0.242911980189E+04 energy without entropy= -0.242922033169E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 111) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) :-0.1036040E-04 (-0.2201448E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
3.0886 3.0886 2.4459 2.4459 1.1809 2.0283 1.7102 1.3665 1.3665 1.5421
0.9162 0.9162 1.1050 0.8929 0.8929 0.9170 0.9170 0.7400 0.1708 0.4404
0.4404 0.5434 0.5434 0.5293 0.5202 0.5202 0.3538 0.3538 0.3946 0.2047
0.2047 0.2700 0.2700 0.0449 0.1770 0.0057 0.0875 0.0875 0.0252 0.0406
free energy = -0.242911981225E+04 energy without entropy= -0.242922031867E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 112) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) : 0.1347741E-02 (-0.7163877E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
3.0166 3.0166 2.8014 1.3014 2.2099 2.1233 1.6756 1.6756 1.3974 1.3974
1.1786 0.9326 0.9326 0.9644 0.9644 0.6918 0.6918 0.8047 0.8047 0.1717
0.4842 0.4842 0.6184 0.4762 0.4762 0.5267 0.5267 0.3375 0.3375 0.4042
0.2222 0.2222 0.2723 0.2723 0.0461 0.0055 0.0537 0.0537 0.0318 0.1808
0.1091
free energy = -0.242911846451E+04 energy without entropy= -0.242922258731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 113) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.2255808E-02 (-0.9818611E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0240556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
3.2177 3.2177 2.4760 1.9084 1.9084 2.1328 2.1328 1.6820 1.6820 0.5520
1.0759 1.0759 0.9307 0.9307 1.0333 0.9629 0.9629 0.8583 0.8583 0.2055
0.6190 0.5623 0.5623 0.5021 0.5021 0.4185 0.4185 0.3999 0.3999 0.4571
0.4055 0.2712 0.2712 0.1641 0.1641 0.0539 0.1670 0.0913 0.0913 0.0045
0.0289 0.0390
free energy = -0.242912072032E+04 energy without entropy= -0.242921915187E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 114) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.3059704E-02 (-0.6868895E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
3.3389 3.3389 1.6938 2.1930 2.1930 2.1673 1.6388 1.6388 1.6815 1.6815
1.0184 1.0184 0.9544 0.9544 1.0378 0.9012 0.9012 0.8746 0.8746 0.4770
0.4770 0.5880 0.5880 0.5037 0.5037 0.5384 0.5384 0.1310 0.1310 0.3782
0.3782 0.4060 0.2268 0.2268 0.2776 0.2776 0.0518 0.1321 0.1321 0.1640
0.0023 0.0331 0.0401
free energy = -0.242912378002E+04 energy without entropy= -0.242921650562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 115) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.3683445E-02 (-0.4868857E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0246457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
3.1404 3.1404 1.8404 2.2741 2.2741 2.1554 1.6744 1.6744 1.7594 1.4836
1.0145 1.0145 0.9120 0.9120 1.0289 0.9615 0.9615 0.8870 0.8870 0.2892
0.2892 0.5081 0.5081 0.5778 0.5778 0.5058 0.5058 0.5334 0.5334 0.3812
0.3812 0.4111 0.4111 0.2735 0.2735 0.1900 0.1900 0.0532 0.1209 0.1209
0.1291 0.0036 0.0453 0.0343
free energy = -0.242912009658E+04 energy without entropy= -0.242922007953E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 116) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) : 0.3785711E-02 (-0.1193786E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0244307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
2.9810 2.2900 2.2900 2.3989 2.3989 2.3830 1.8988 1.8988 1.5050 1.3696
1.3696 0.9121 0.9121 0.9927 0.5035 0.5035 0.8032 0.8032 0.6234 0.6234
0.5933 0.5933 0.5535 0.5535 0.4059 0.4059 0.4284 0.4284 0.2764 0.2764
0.1135 0.1135 0.1296 0.1296 0.0031 0.0401 0.0401 0.0271 0.3341 0.2310
free energy = -0.242911631087E+04 energy without entropy= -0.242922689036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 117) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.6694671E-02 (-0.1833318E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
3.0968 2.3603 2.3603 2.2412 2.2412 2.1982 2.1982 1.8603 1.5680 1.4569
1.4569 0.9547 0.9547 0.5312 0.5312 0.9652 0.9652 0.4870 0.4870 0.5651
0.5651 0.6320 0.5962 0.5962 0.1611 0.1611 0.5088 0.5088 0.4709 0.4235
0.4235 0.2835 0.2835 0.1202 0.1202 0.0384 0.0384 0.0026 0.0026 0.2273
0.2044
free energy = -0.242910961620E+04 energy without entropy= -0.242924398568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 118) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.9404293E-03 (-0.2938839E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
3.0827 2.5814 2.5814 2.2018 2.2018 2.0237 2.0237 1.8282 1.5009 1.5009
1.5775 0.9489 0.9489 1.0257 1.0257 0.6846 0.6846 0.2481 0.4400 0.4400
0.6069 0.6069 0.5694 0.5694 0.5038 0.5038 0.4924 0.4924 0.4288 0.4288
0.2902 0.2902 0.3084 0.2022 0.1192 0.1192 0.0556 0.0556 0.0034 0.0476
0.0476 0.0296
free energy = -0.242911055663E+04 energy without entropy= -0.242924220416E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 119) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.5639325E-03 (-0.6800755E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
3.4803 2.1550 2.1550 2.2394 2.2394 1.8447 1.8447 1.9270 0.9007 0.9007
1.5693 1.0908 1.0908 1.2160 1.2160 1.1536 1.1536 0.2014 0.5715 0.5715
0.6599 0.6599 0.5060 0.5060 0.5433 0.5433 0.4410 0.4410 0.4334 0.4467
0.4467 0.2633 0.2633 0.2782 0.2782 0.1043 0.1043 0.0995 0.0995 0.0365
0.0232 0.0232 0.0027
free energy = -0.242910999269E+04 energy without entropy= -0.242924369652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 120) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.4037662E-03 (-0.3806872E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
3.1192 2.4168 2.4168 2.3044 2.0648 1.8491 1.8491 1.8906 1.4095 1.3655
1.3655 0.8210 0.8210 1.0573 1.0573 0.9944 0.9944 0.2716 0.5955 0.5955
0.5653 0.5653 0.6590 0.6590 0.6159 0.6159 0.4905 0.4905 0.4205 0.4205
0.4051 0.2868 0.2868 0.1506 0.1506 0.1353 0.1353 0.1139 0.1139 0.0415
0.0415 0.0299 0.0299 0.0076
free energy = -0.242910958893E+04 energy without entropy= -0.242924475651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 121) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3449871E-04 (-0.1711426E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
4.6232 2.2935 2.2935 2.4013 2.4013 2.1246 2.1246 1.4431 0.8963 0.8963
1.0032 1.0032 1.1023 1.0488 1.0084 1.0084 0.2922 0.2922 0.6377 0.6377
0.5754 0.5754 0.5164 0.5164 0.4308 0.4308 0.3968 0.3968 0.2310 0.2310
0.2151 0.2151 0.1363 0.1363 0.0952 0.0952 0.0755 0.0008 0.0303 0.0164
free energy = -0.242910962343E+04 energy without entropy= -0.242924463673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 122) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.3668985E-03 (-0.2603240E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
5.4827 2.4835 2.4835 2.2015 2.2015 2.0884 2.0884 1.4734 0.9528 0.9528
0.5310 0.6937 0.6937 1.1658 1.0462 0.9811 0.9811 0.7136 0.7136 0.6882
0.6882 0.4448 0.4448 0.4938 0.4938 0.4002 0.4002 0.3732 0.3732 0.3685
0.2099 0.2099 0.2159 0.1414 0.1414 0.0776 0.0776 0.0960 0.0186 0.0056
0.0056
free energy = -0.242910999032E+04 energy without entropy= -0.242924375932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 123) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.1070875E-03 (-0.1361570E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0233978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
3.9521 2.2038 2.2038 2.4352 2.4213 2.0926 2.0926 1.3141 1.3141 1.6120
1.1273 1.1273 1.2320 1.0783 1.0783 0.7875 0.7875 0.6559 0.6559 0.2738
0.2738 0.6484 0.4576 0.4576 0.4843 0.4843 0.4309 0.4309 0.2485 0.2485
0.1384 0.1384 0.3652 0.3652 0.2275 0.2275 0.3072 0.0670 0.0670 0.0083
0.0001 0.0112
free energy = -0.242911009741E+04 energy without entropy= -0.242924355719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 124) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1622342E-03 (-0.5169674E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0233525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
3.9873 2.4261 2.4261 2.1733 2.1733 2.0898 2.0898 1.2648 1.2648 1.5705
1.1270 1.1270 1.2323 1.0615 1.0615 0.3648 0.6972 0.6972 0.7902 0.7902
0.6990 0.1481 0.1481 0.1887 0.1887 0.4451 0.4451 0.4717 0.4717 0.4254
0.4254 0.3840 0.3840 0.3304 0.3304 0.1898 0.1898 0.2465 0.0054 0.0054
0.0500 0.0597 0.0597
free energy = -0.242910993518E+04 energy without entropy= -0.242924399587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 125) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.4854237E-04 (-0.7301960E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0233599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
4.3717 2.4201 2.4201 2.1633 2.1633 2.0428 1.8960 1.8960 1.3127 1.3127
1.2193 1.2193 0.6025 1.1933 1.0443 1.0443 0.4177 0.4177 0.7470 0.7470
0.7698 0.7698 0.7311 0.5001 0.5001 0.4866 0.4866 0.4698 0.4698 0.4061
0.4061 0.3591 0.3591 0.2061 0.2061 0.1554 0.1554 0.1316 0.1316 0.0304
0.0304 0.0024 0.0291 0.0544
free energy = -0.242910998372E+04 energy without entropy= -0.242924382232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 126) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) : 0.4722530E-03 ( 0.3918281E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0233083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
3.6521 3.6521 2.5994 2.0337 1.8217 1.8217 1.7134 1.7134 0.8059 1.0809
1.0809 1.1371 1.1371 1.1017 1.1017 0.9150 0.7220 0.7220 0.2656 0.2656
0.5680 0.5680 0.5206 0.5206 0.3043 0.3043 0.5101 0.4676 0.3296 0.3296
0.3325 0.3325 0.1575 0.1575 0.0104 0.0025 0.0814 0.0814 0.0470 0.1344
free energy = -0.242910951147E+04 energy without entropy= -0.242924496370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 127) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.4704869E-02 ( 0.2875949E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8297
2.2321 2.2321 2.3624 2.3624 1.2930 1.8562 1.8562 1.9538 1.7599 1.2619
1.2619 1.2081 1.2081 1.0821 1.0821 0.8126 0.7555 0.7555 0.4628 0.4628
0.5597 0.5597 0.5206 0.5206 0.5337 0.1710 0.1710 0.1710 0.3737 0.3737
0.3465 0.3465 0.2498 0.2498 0.1562 0.1562 0.0163 0.0028 0.0201 0.0651
0.1931
free energy = -0.242910480660E+04 energy without entropy= -0.242925613765E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 128) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2779566E-02 (-0.1503861E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
2.3028 2.3028 2.5052 2.5052 1.3000 1.9625 1.6630 1.6630 1.7893 1.1020
1.1020 1.1844 1.1844 1.2651 1.2651 0.7519 0.7519 0.7672 0.6030 0.6030
0.4847 0.4847 0.2925 0.5167 0.5167 0.5341 0.1653 0.1653 0.4106 0.4106
0.3207 0.3207 0.2744 0.2744 0.1365 0.1365 0.2119 0.2119 0.0159 0.0025
0.0512 0.0704
free energy = -0.242910758616E+04 energy without entropy= -0.242924903413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 129) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.4467857E-02 (-0.3703100E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8545
3.3768 2.0444 2.0444 2.5059 2.5059 1.9660 1.6422 1.6422 1.7587 1.2914
1.2914 1.2767 1.2767 0.6018 1.0141 1.0141 0.7648 0.7648 0.7548 0.4684
0.4684 0.6296 0.6296 0.1947 0.1947 0.5206 0.5206 0.4946 0.4946 0.1413
0.1413 0.2838 0.2838 0.0185 0.0025 0.0166 0.0621 0.2838 0.2838 0.3471
0.3471 0.1907 0.1907
free energy = -0.242911205402E+04 energy without entropy= -0.242923643512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 130) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.3348832E-02 (-0.1387650E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
1.8347 1.8347 2.7811 2.0501 2.0501 2.3001 1.9209 1.6163 1.6163 1.7948
1.2689 1.2689 1.2765 1.2765 1.0079 1.0079 0.5319 0.5319 0.7905 0.7905
0.7540 0.1885 0.1885 0.6086 0.6086 0.5050 0.5050 0.1432 0.1432 0.2840
0.2840 0.0160 0.0047 0.0047 0.0628 0.1068 0.2196 0.2196 0.2159 0.3617
0.3617 0.4699 0.4699 0.3626
free energy = -0.242911540285E+04 energy without entropy= -0.242922902579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 131) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.2287965E-03 (-0.1118469E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
3.0224 3.0224 2.7662 1.2964 1.9946 1.8762 1.8762 0.8954 1.4035 1.4035
1.0000 1.0000 1.1807 1.0752 1.0752 0.5543 0.5543 0.6878 0.6311 0.6311
0.4639 0.4639 0.5636 0.5636 0.1627 0.4757 0.4757 0.4281 0.2811 0.2811
0.3288 0.2205 0.2205 0.1166 0.1166 0.0382 0.0382 0.0022 0.0173 0.1228
free energy = -0.242911563165E+04 energy without entropy= -0.242922909798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 132) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6445704E-02 (-0.7640140E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0242103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
2.8398 2.6496 2.6496 1.6918 2.1580 2.1580 2.0322 0.6760 1.3851 1.3851
1.0357 1.0357 1.1095 1.1095 1.1137 0.4915 0.4915 0.8951 0.6800 0.6800
0.6536 0.6046 0.6046 0.4625 0.4625 0.4260 0.4260 0.2758 0.2758 0.0620
0.1060 0.1060 0.0421 0.0421 0.0021 0.0167 0.2514 0.2514 0.1258 0.4340
0.3309
free energy = -0.242912207735E+04 energy without entropy= -0.242921753602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 133) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6338870E-04 (-0.2341930E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
3.1307 2.9828 2.9828 1.3109 2.0891 2.0891 1.8964 0.8952 0.8952 1.4963
1.1016 1.1016 1.2052 1.2052 0.8874 0.8874 1.0898 0.4920 0.1867 0.6699
0.6699 0.5309 0.5309 0.5854 0.5854 0.5928 0.5928 0.3149 0.3149 0.0388
0.0388 0.0026 0.0161 0.1092 0.1092 0.0915 0.2296 0.2296 0.4181 0.2712
0.2712 0.3330
free energy = -0.242912214074E+04 energy without entropy= -0.242921798874E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 134) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.4755387E-02 (-0.6105786E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
3.2623 3.2623 2.8156 1.7067 1.7067 2.0461 2.0461 1.7715 1.7715 1.1954
1.1954 1.2638 1.2638 0.9026 0.9026 0.3503 0.3503 0.7141 0.7141 0.8846
0.8846 0.4591 0.4591 0.6140 0.6140 0.5459 0.5459 0.5994 0.5163 0.2891
0.2891 0.3272 0.2755 0.2755 0.1760 0.1143 0.1143 0.0918 0.0918 0.0378
0.0378 0.0083 0.0030
free energy = -0.242912689613E+04 energy without entropy= -0.242921572807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 135) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.2378608E-02 (-0.2834517E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0242479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
2.4393 2.4393 3.0775 2.5715 2.5715 1.9317 1.9317 1.8586 1.8586 1.1932
1.1932 0.8952 0.8952 1.2531 1.2531 0.8364 0.8364 0.9229 0.9229 0.2665
0.2665 0.4726 0.4726 0.6160 0.6160 0.6191 0.6071 0.5114 0.5114 0.3211
0.3211 0.1667 0.1667 0.0378 0.0378 0.0029 0.0121 0.1157 0.1157 0.4870
0.1721 0.3150 0.3150 0.3184
free energy = -0.242912451752E+04 energy without entropy= -0.242921636687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 136) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.2800336E-02 (-0.4293062E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0242943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
4.5391 2.8599 1.7188 1.7188 2.4034 1.7718 1.7718 1.6670 1.6670 1.2854
1.2854 0.5912 0.8779 0.8779 0.9716 0.9716 0.8959 0.8959 0.6614 0.6098
0.6098 0.4392 0.4392 0.1319 0.4030 0.4030 0.4500 0.4154 0.4154 0.2507
0.2507 0.2875 0.0912 0.0912 0.1447 0.1447 0.0532 0.0532 0.0344 0.0043
free energy = -0.242912171718E+04 energy without entropy= -0.242921858980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 137) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.2014165E-02 (-0.9113098E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
4.5599 2.8625 2.3359 1.6313 1.6313 1.7626 1.7626 1.7070 1.7070 1.3088
1.3088 1.0960 1.0960 0.8429 0.8429 0.8270 0.8270 0.3682 0.6460 0.5974
0.5974 0.4276 0.4276 0.4632 0.4632 0.5084 0.3902 0.3902 0.4306 0.3642
0.3243 0.1949 0.1949 0.0721 0.0763 0.0763 0.1259 0.1259 0.0366 0.0366
0.0080
free energy = -0.242911970302E+04 energy without entropy= -0.242922082554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 138) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.6965687E-04 (-0.6491278E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
4.5325 2.8525 1.8165 1.8165 1.9653 1.9653 1.9029 1.7534 1.7534 1.3308
1.3308 0.6697 1.0869 1.0869 0.9142 0.9142 0.7543 0.7543 0.6332 0.5229
0.5229 0.5689 0.5689 0.4308 0.4308 0.5005 0.3627 0.3627 0.0805 0.4330
0.3416 0.3416 0.2005 0.2005 0.0554 0.0554 0.0042 0.0448 0.2080 0.0917
0.0917 0.1440
free energy = -0.242911963336E+04 energy without entropy= -0.242922097566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 139) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.9559859E-03 (-0.3798602E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
4.5060 2.7489 1.7541 1.7541 2.0521 2.0521 1.8024 1.8024 1.7231 1.4097
1.4097 1.1029 1.1029 0.9007 0.9007 0.7670 0.7670 0.4269 0.6795 0.6795
0.6056 0.5872 0.5872 0.4505 0.4505 0.4886 0.4886 0.4701 0.4701 0.4991
0.4259 0.3225 0.3025 0.2195 0.2195 0.0339 0.0646 0.0646 0.1250 0.1250
0.0039 0.0354 0.0354
free energy = -0.242911867738E+04 energy without entropy= -0.242922246157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 140) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.4612512E-03 (-0.3730168E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
4.2447 2.7389 1.7037 1.7037 2.0977 2.0977 1.7819 1.7819 1.6497 1.3691
1.3691 0.7117 1.2000 1.2000 0.8187 0.8187 0.8287 0.8287 0.7424 0.7424
0.4849 0.4849 0.5948 0.5948 0.6090 0.4564 0.4564 0.5362 0.4676 0.4676
0.0698 0.2105 0.2105 0.0458 0.0458 0.0000 0.0487 0.0487 0.1298 0.1298
0.3343 0.3343 0.3310 0.4023
free energy = -0.242911913863E+04 energy without entropy= -0.242922166558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 141) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.1845769E-03 (-0.1181393E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
4.9569 1.7369 1.7369 2.2015 1.9347 1.9347 1.4082 1.4082 1.5261 1.4776
1.4776 0.5916 1.0891 0.8479 0.8479 0.8683 0.8683 0.8205 0.6285 0.6285
0.2362 0.5848 0.5848 0.4617 0.4617 0.4048 0.4048 0.3009 0.3009 0.2877
0.2877 0.2050 0.2050 0.1316 0.1316 0.0615 0.0615 0.0171 0.0171 0.0149
free energy = -0.242911932320E+04 energy without entropy= -0.242922133303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 142) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.5559201E-03 (-0.9301251E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
4.1729 1.6256 1.6256 2.2044 2.0342 1.8619 1.8619 1.7029 1.7029 1.6188
1.1585 1.1585 1.1440 0.8354 0.8354 0.8193 0.8193 0.2981 0.2981 0.7756
0.6613 0.6613 0.5678 0.5678 0.4753 0.4753 0.3919 0.3919 0.3224 0.3224
0.2680 0.2680 0.1979 0.1979 0.1385 0.1385 0.0663 0.0663 0.0202 0.0202
0.0140
free energy = -0.242911987913E+04 energy without entropy= -0.242922064177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 143) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.2094592E-02 (-0.1665873E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
4.3556 2.1663 2.1663 2.1820 2.1820 1.5383 1.5383 1.6618 1.4555 1.4555
1.2161 1.2161 1.0702 0.8198 0.8198 0.7872 0.7872 0.7760 0.7760 0.7373
0.1373 0.5746 0.5746 0.4639 0.4639 0.1522 0.1522 0.0669 0.0220 0.0220
0.0153 0.1251 0.1251 0.2837 0.2837 0.5326 0.4483 0.4483 0.1969 0.1969
0.2842 0.2842
free energy = -0.242912197372E+04 energy without entropy= -0.242921846147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 144) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.3092570E-02 (-0.9339638E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
4.0888 2.2059 2.2059 1.9857 1.9857 1.5640 1.5640 1.4452 1.4452 1.4133
1.4133 1.2843 1.0690 0.8909 0.8909 0.8249 0.8249 0.9066 0.7484 0.7484
0.2012 0.2012 0.6096 0.6096 0.5997 0.5997 0.5324 0.5324 0.3508 0.3508
0.3414 0.3414 0.3605 0.2380 0.2380 0.1664 0.1664 0.1493 0.0527 0.0527
0.0145 0.0145 0.0018
free energy = -0.242912506629E+04 energy without entropy= -0.242921638376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 145) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.1861328E-03 (-0.1097765E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
4.1599 2.2217 2.2217 2.0784 2.0784 1.6298 1.6298 1.6152 1.3716 1.3716
1.0520 1.0520 1.1969 1.0018 0.8292 0.8292 0.8335 0.8335 0.4152 0.7395
0.7395 0.5936 0.5936 0.1732 0.6090 0.5322 0.5322 0.5093 0.3535 0.3535
0.3439 0.3439 0.3615 0.2305 0.2305 0.1938 0.1938 0.0479 0.0479 0.0445
0.0366 0.0366 0.0119 0.0067
free energy = -0.242912525242E+04 energy without entropy= -0.242921648217E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 146) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9216127E-04 (-0.1104883E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8667
3.7589 1.6898 2.5394 2.5394 2.1293 2.1293 1.4675 1.4675 1.6999 1.3542
1.3542 1.2201 1.2201 0.8429 0.8429 0.9080 0.7761 0.7761 0.6637 0.6637
0.5787 0.5787 0.5498 0.3696 0.3696 0.1283 0.4129 0.2429 0.2429 0.1314
0.1314 0.1449 0.0480 0.0439 0.0439 0.0150 0.0150 0.0009 0.2804 0.2966
free energy = -0.242912516026E+04 energy without entropy= -0.242921649326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 147) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.4171632E-02 (-0.4317898E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
3.5920 2.6392 2.6392 2.3850 1.8992 1.8582 1.8582 1.2044 1.2044 0.7424
1.3026 1.3026 0.9074 0.9074 0.9390 0.9390 0.9115 0.7335 0.7335 0.5181
0.5181 0.1692 0.1692 0.5710 0.5710 0.5275 0.3839 0.3839 0.4470 0.2092
0.2092 0.3053 0.2765 0.2106 0.0880 0.0880 0.0491 0.0228 0.0228 0.0038
0.0098
free energy = -0.242912933189E+04 energy without entropy= -0.242921641587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 148) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.5777668E-03 (-0.6045409E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
3.7706 2.6916 2.6916 2.3707 1.9315 1.8366 1.8366 1.2122 1.2122 0.7703
1.3041 1.3041 0.9308 0.9308 0.9314 0.9314 0.9030 0.7914 0.7914 0.5168
0.5168 0.5805 0.5805 0.2205 0.2205 0.5211 0.4068 0.3175 0.3175 0.2581
0.2581 0.2991 0.2991 0.2760 0.1154 0.0661 0.0661 0.0467 0.0467 0.0163
0.0163 0.0079
free energy = -0.242912875412E+04 energy without entropy= -0.242921646247E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 149) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3385479E-03 (-0.2020152E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
4.1206 2.6826 2.6826 1.5405 2.2499 2.0315 1.7837 1.7837 1.2920 1.2920
1.3021 1.3021 0.9898 0.9898 0.7838 0.7838 0.8438 0.7783 0.7783 0.6212
0.6212 0.7270 0.2132 0.2132 0.4246 0.4246 0.5386 0.5386 0.5199 0.2351
0.2351 0.3155 0.3155 0.2709 0.2709 0.1526 0.1017 0.1017 0.0345 0.0345
0.0158 0.0158 0.0028
free energy = -0.242912841558E+04 energy without entropy= -0.242921627625E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 150) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.7820684E-03 (-0.3277732E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
5.1818 3.2619 2.3862 2.3862 2.0497 1.8171 1.8171 1.5507 1.5507 1.2566
1.2566 0.8153 0.8153 0.9238 0.9238 0.9496 0.9496 0.8578 0.8254 0.8254
0.3574 0.3574 0.6686 0.4628 0.4628 0.5398 0.5398 0.5196 0.3330 0.3330
0.4333 0.1344 0.2164 0.2164 0.2637 0.1613 0.0766 0.0766 0.0337 0.0303
0.0303 0.0116 0.0116 0.3168
free energy = -0.242912919764E+04 energy without entropy= -0.242921623920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 151) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.2702818E-02 (-0.2276143E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
5.8028 3.8235 2.3077 2.3077 0.8135 1.7088 1.7088 1.4520 1.4520 1.3380
1.0674 1.0674 0.9863 0.9863 1.1570 1.0351 0.7905 0.7905 0.2258 0.6041
0.5704 0.5704 0.4889 0.4889 0.4573 0.4573 0.2807 0.2807 0.3266 0.3266
0.3175 0.2081 0.1225 0.1225 0.0700 0.0700 0.0218 0.0218 0.0001 0.0255
free energy = -0.242913190046E+04 energy without entropy= -0.242921695070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 152) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) : 0.1496707E-01 (-0.3577927E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0239969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
5.6368 3.6463 2.4339 2.4339 1.7936 1.7936 1.5892 1.5892 0.8077 1.4638
1.4638 1.0091 1.0091 0.9392 0.9392 1.0341 0.7587 0.7587 0.2219 0.5069
0.5069 0.5666 0.5666 0.5096 0.5096 0.4644 0.4644 0.3344 0.3344 0.1899
0.1899 0.3170 0.2354 0.0823 0.0823 0.0245 0.0245 0.0003 0.0256 0.1547
0.1547
free energy = -0.242911693339E+04 energy without entropy= -0.242922456709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 153) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3067139E-04 (-0.8249145E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0233673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
4.2617 4.2617 2.4931 2.4931 1.9258 1.7791 1.5850 1.5850 1.4735 1.3516
1.0342 1.0342 1.0737 1.0737 0.4231 0.5117 0.5117 0.7114 0.7114 0.2654
0.6491 0.6491 0.6069 0.5175 0.5175 0.5492 0.5492 0.3644 0.3644 0.2831
0.2831 0.3161 0.3161 0.1320 0.1320 0.1976 0.0979 0.0979 0.0249 0.0249
0.0002 0.0227
free energy = -0.242911690272E+04 energy without entropy= -0.242922684644E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 154) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.2780373E-02 (-0.3282914E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
4.1006 4.1006 2.6103 2.6103 1.9094 1.6020 1.6020 0.8151 1.5975 1.4867
1.4867 1.0417 1.0417 1.0593 1.0593 0.6479 0.6479 0.2884 0.2884 0.6847
0.6847 0.4776 0.4776 0.6128 0.6128 0.6258 0.5898 0.5498 0.5498 0.2047
0.2047 0.1495 0.2488 0.2488 0.3059 0.3059 0.2062 0.1014 0.0133 0.0133
0.0194 0.0194 0.0016
free energy = -0.242911412234E+04 energy without entropy= -0.242923255323E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 155) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5456814E-04 (-0.6296465E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
3.3018 3.3018 2.5087 2.5087 1.8779 1.8779 1.5620 1.5620 1.6259 1.5447
1.1860 1.1860 1.0185 1.0185 0.5225 0.3746 0.3746 0.5946 0.5946 0.6977
0.6977 0.3046 0.3046 0.6156 0.6156 0.4810 0.4810 0.5842 0.5842 0.5311
0.5311 0.2462 0.2462 0.3074 0.3074 0.1737 0.0874 0.0874 0.0884 0.0389
0.0178 0.0286 0.0001 0.0067
free energy = -0.242911417691E+04 energy without entropy= -0.242923252815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 156) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2185098E-02 ( 0.9113012E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
3.8712 3.8712 2.2918 2.2918 1.8607 1.6079 1.6079 0.8328 1.5842 1.5842
1.1329 1.1329 1.2801 1.1507 1.1507 0.6456 0.6456 0.6733 0.6137 0.3193
0.3193 0.4146 0.4146 0.5078 0.4099 0.4099 0.4317 0.3342 0.2220 0.2220
0.1166 0.1166 0.0932 0.0932 0.1331 0.0329 0.0608 0.0132 0.0132 0.0027
free energy = -0.242911199181E+04 energy without entropy= -0.242923674195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 157) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2702146E-02 ( 0.4866242E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
3.8516 3.8516 1.3636 2.2130 2.2130 1.8440 1.8440 1.9064 1.5918 1.4444
1.4444 1.1062 1.1062 1.1137 1.1137 0.8599 0.8599 0.6281 0.5903 0.5903
0.3423 0.3423 0.4606 0.4606 0.5242 0.5242 0.3406 0.3406 0.3351 0.1242
0.1242 0.2191 0.2191 0.0641 0.0641 0.0324 0.1296 0.0724 0.0134 0.0134
0.0026
free energy = -0.242911469396E+04 energy without entropy= -0.242923158316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 158) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6136465E-03 (-0.1109030E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
3.8085 3.8085 1.4342 2.2992 2.2992 1.8410 1.8410 1.8437 1.5893 1.4463
1.4463 1.1517 1.1517 1.0926 1.0926 0.9495 0.9495 0.6899 0.5935 0.5935
0.5663 0.5663 0.3540 0.3540 0.4436 0.4436 0.4291 0.2918 0.2918 0.1238
0.1238 0.3434 0.1925 0.1925 0.2159 0.0756 0.0756 0.0301 0.0634 0.0140
0.0140 0.0027
free energy = -0.242911530761E+04 energy without entropy= -0.242923060186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 159) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.2258774E-02 (-0.6947397E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
3.6656 3.6656 2.3366 2.3366 1.1660 2.0657 2.0657 1.7582 1.7582 1.6457
1.6457 1.3853 1.0550 1.0550 1.1628 1.0564 1.0564 0.7401 0.7401 0.7295
0.3421 0.3421 0.4444 0.4444 0.5182 0.5182 0.5275 0.5275 0.3530 0.3530
0.3331 0.1237 0.1237 0.2305 0.2305 0.1405 0.0346 0.0790 0.0606 0.0606
0.0127 0.0127 0.0028
free energy = -0.242911756638E+04 energy without entropy= -0.242922675463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 160) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1274806E-02 (-0.3859190E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
3.3134 3.3134 1.6972 2.3847 2.3847 2.0282 2.0282 1.7353 1.7353 1.6869
1.6869 1.4385 1.0201 1.0201 1.1782 1.0362 1.0362 0.7594 0.7594 0.7098
0.3415 0.3415 0.4504 0.4504 0.5622 0.5622 0.4580 0.4580 0.4229 0.4229
0.1253 0.1253 0.3082 0.2499 0.2499 0.1594 0.1187 0.1187 0.0560 0.0560
0.0276 0.0066 0.0066 0.0017
free energy = -0.242911884119E+04 energy without entropy= -0.242922384446E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 161) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7572501E-04 (-0.4887868E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
3.3395 3.3395 3.1410 1.6807 2.0337 1.9073 1.9073 1.6608 1.6608 1.7267
1.6600 1.1465 0.9909 0.9909 0.9261 0.9261 0.6846 0.6846 0.7253 0.5029
0.5029 0.4763 0.4763 0.3475 0.3475 0.1546 0.1546 0.3082 0.3082 0.3056
0.1631 0.1631 0.1981 0.1981 0.1425 0.0264 0.0232 0.0232 0.0027 0.0027
free energy = -0.242911891691E+04 energy without entropy= -0.242922375506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 162) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.2420380E-02 (-0.7802379E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
3.7229 3.7229 3.1831 1.0200 2.0177 1.9180 1.9180 1.6350 1.6350 1.6316
1.6316 1.0874 1.0874 1.0617 1.0617 0.5831 0.5831 0.7515 0.7515 0.6828
0.6828 0.4968 0.4968 0.4846 0.4846 0.1846 0.1846 0.2436 0.2436 0.3699
0.3699 0.3224 0.2290 0.1541 0.1336 0.0337 0.0424 0.0424 0.0212 0.0009
0.0003
free energy = -0.242911649653E+04 energy without entropy= -0.242922863200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 163) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.7225340E-03 (-0.3095981E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
2.8067 3.1975 2.9173 2.9173 2.0057 2.0057 2.0082 1.6159 1.6159 1.6386
1.6386 1.0927 1.0927 1.1869 1.1869 0.8775 0.8775 0.7841 0.7841 0.6606
0.6606 0.5515 0.5515 0.1785 0.1785 0.4727 0.4727 0.3036 0.3036 0.3935
0.3935 0.3082 0.3082 0.1489 0.1489 0.1078 0.0262 0.0230 0.0231 0.0231
0.0074 0.0035
free energy = -0.242911721907E+04 energy without entropy= -0.242922745336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 164) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.3627914E-03 (-0.1069573E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
3.1975 2.9942 2.9942 1.5267 2.0621 1.9992 1.9992 1.6808 1.6808 1.6476
1.6476 1.1583 1.1583 1.2429 1.2429 0.8466 0.8466 0.7577 0.7577 0.6338
0.6338 0.5445 0.5445 0.4888 0.4888 0.1881 0.1881 0.3944 0.3944 0.3007
0.3007 0.1184 0.1184 0.3009 0.3009 0.1857 0.1857 0.1715 0.0275 0.0241
0.0241 0.0018 0.0018
free energy = -0.242911758186E+04 energy without entropy= -0.242922684172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 165) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.1583526E-03 (-0.1363838E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
3.2989 3.2989 3.3994 1.9053 2.1736 2.1736 2.0562 1.9421 1.9421 1.7130
1.7130 1.2371 1.2371 1.1595 1.1595 1.0215 1.0215 0.7284 0.7284 0.6877
0.6877 0.5145 0.5145 0.1794 0.1794 0.5158 0.5158 0.2961 0.2961 0.3989
0.3989 0.4043 0.4043 0.3397 0.2932 0.1723 0.1293 0.1108 0.0227 0.0272
0.0272 0.0200 0.0026 0.0026
free energy = -0.242911774021E+04 energy without entropy= -0.242922648418E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 166) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) : 0.2802997E-03 ( 0.7960335E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0232320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
4.1513 3.0449 3.0449 2.2280 2.0874 2.0874 2.0480 2.0480 1.4988 1.4988
1.3236 1.3236 1.0074 1.0074 0.4965 0.8729 0.8729 0.7381 0.7381 0.6748
0.4586 0.4586 0.5353 0.5353 0.4082 0.4082 0.4441 0.3581 0.3581 0.1396
0.1396 0.2441 0.1396 0.1396 0.1434 0.0262 0.0230 0.0230 0.0035 0.0035
free energy = -0.242911745991E+04 energy without entropy= -0.242922669771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 167) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.3730672E-03 (-0.4960816E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
3.9302 3.3098 3.3098 2.2183 2.2183 2.0344 1.9955 1.9955 1.3967 1.3967
1.4541 1.4541 0.6616 0.9482 0.9482 1.1425 0.8504 0.7358 0.7358 0.7315
0.5103 0.5103 0.5770 0.5770 0.4257 0.4257 0.4350 0.4350 0.3389 0.3389
0.1398 0.1398 0.2132 0.1272 0.1272 0.1291 0.0268 0.0234 0.0234 0.0033
0.0033
free energy = -0.242911708684E+04 energy without entropy= -0.242922672448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 168) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3915612E-03 (-0.2671021E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
3.1469 3.1469 3.2412 1.6747 2.2160 2.2160 2.0137 2.0137 2.0018 1.5394
1.5394 1.4265 1.4265 0.9078 0.9078 1.1315 0.8472 0.7401 0.7401 0.5053
0.5053 0.7278 0.6165 0.6165 0.4561 0.4561 0.4958 0.1437 0.1437 0.3735
0.3735 0.2924 0.2924 0.1667 0.1667 0.1196 0.1196 0.0271 0.0212 0.0212
0.0034 0.0034
free energy = -0.242911747840E+04 energy without entropy= -0.242922575993E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 169) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.6633346E-03 (-0.1076835E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
3.1281 3.1281 3.0033 1.6328 2.2218 2.2218 2.0205 1.9015 1.9015 1.5236
1.5236 1.4175 1.4175 1.2060 0.9223 0.9223 0.4389 0.4389 0.7434 0.7434
0.7259 0.7259 0.6139 0.6139 0.4088 0.4088 0.4480 0.4480 0.4955 0.3893
0.3893 0.3249 0.2481 0.1555 0.1555 0.1069 0.1069 0.1479 0.0283 0.0198
0.0198 0.0038 0.0038
free energy = -0.242911814174E+04 energy without entropy= -0.242922423454E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 170) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2740731E-03 (-0.1550115E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
3.1245 3.1245 3.1151 1.6884 2.2438 2.2438 2.0090 1.8495 1.8495 1.5183
1.5183 1.4031 1.4031 1.1523 0.9305 0.9305 0.7152 0.7152 0.9193 0.7280
0.7280 0.6216 0.6216 0.3918 0.3918 0.4533 0.4533 0.5036 0.4883 0.1502
0.1502 0.3902 0.3902 0.3105 0.3105 0.1406 0.1406 0.1621 0.1106 0.0244
0.0244 0.0252 0.0032 0.0032
free energy = -0.242911841581E+04 energy without entropy= -0.242922366994E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 171) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1081511E-02 (-0.2777018E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
4.8303 3.3626 1.0516 1.0516 2.1753 2.0585 2.0585 2.0027 1.4043 1.4043
1.5509 1.5043 1.5043 0.9167 0.9167 1.0232 1.0232 0.6320 0.5934 0.5934
0.4859 0.4859 0.1321 0.1321 0.4186 0.4186 0.2685 0.2685 0.4066 0.4066
0.4413 0.3356 0.2904 0.0257 0.0046 0.0051 0.0916 0.0916 0.1848 0.1559
free energy = -0.242911949732E+04 energy without entropy= -0.242922177225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 172) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.2783708E-01 ( 0.1156168E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0231998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
3.2045 3.2045 1.4616 1.4616 2.2391 2.2391 2.0068 2.0068 1.5864 1.5864
1.4280 1.0660 1.0660 0.8353 0.8353 1.0269 1.0269 0.5370 0.5370 0.6402
0.5839 0.5839 0.5047 0.5047 0.4779 0.4779 0.3450 0.3450 0.2725 0.2725
0.1349 0.1349 0.2712 0.0379 0.0379 0.0043 0.0050 0.1350 0.1350 0.1632
0.1632
free energy = -0.242909166024E+04 energy without entropy= -0.242928083916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 173) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1408657E-01 (-0.8312100E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0223025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
3.5913 3.5913 2.4138 2.0541 1.9923 1.9923 1.2822 1.2822 1.6150 1.6150
1.5184 0.8215 0.8215 0.8967 0.8967 1.0447 1.0447 0.8178 0.2639 0.5276
0.5276 0.5519 0.5519 0.5618 0.5618 0.4977 0.4977 0.2737 0.2737 0.3667
0.3667 0.2764 0.2764 0.1571 0.1571 0.1547 0.1547 0.0474 0.0474 0.0165
0.0030 0.0023
free energy = -0.242910574681E+04 energy without entropy= -0.242925201145E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 174) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.4210028E-02 (-0.9262607E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0223790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
3.2877 3.2877 2.6852 2.1231 1.9905 1.9905 1.1253 1.1253 1.3245 1.3245
1.6106 1.6106 1.5582 1.1299 0.8649 0.8649 0.8732 0.5190 0.5190 0.6415
0.6415 0.6466 0.6466 0.5320 0.5082 0.5082 0.4304 0.4304 0.3996 0.2865
0.2865 0.2056 0.2056 0.1193 0.1193 0.2167 0.2167 0.1325 0.1325 0.0248
0.0248 0.0042 0.0060
free energy = -0.242910995684E+04 energy without entropy= -0.242924198384E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 175) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.2828426E-02 (-0.1193672E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0226309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
3.1645 3.1645 2.7480 2.1170 2.0328 2.0328 1.5237 1.5237 1.5794 1.5794
1.5696 0.8993 0.8993 1.2004 0.9821 0.8166 0.8166 0.7139 0.7139 0.4751
0.4751 0.6197 0.6197 0.5298 0.5298 0.4984 0.4984 0.2956 0.2956 0.5204
0.1357 0.1357 0.2544 0.2544 0.3858 0.3858 0.2165 0.2165 0.1318 0.1318
0.0321 0.0321 0.0043 0.0045
free energy = -0.242911278527E+04 energy without entropy= -0.242923518193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 176) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.3634213E-02 (-0.6109529E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
2.8737 2.8737 2.2752 2.0163 2.0163 1.0693 1.8013 1.2884 1.2884 1.3326
1.0926 1.0926 0.4714 0.8992 0.8992 0.4473 0.4473 0.6037 0.6037 0.4823
0.4823 0.6266 0.6266 0.5278 0.5278 0.4912 0.3958 0.3958 0.3797 0.3473
0.0745 0.0745 0.1876 0.1876 0.0952 0.0952 0.0033 0.0043 0.1128 0.2027
free energy = -0.242911641948E+04 energy without entropy= -0.242922708278E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 177) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.3811512E-02 (-0.8706401E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.7112 2.7112 2.6728 2.0099 2.0099 1.0632 1.7813 1.0736 1.0736 1.3380
0.8050 0.8050 1.1191 1.1191 0.8864 0.8864 0.7009 0.7009 0.6028 0.6028
0.5361 0.5361 0.3811 0.3811 0.4360 0.4360 0.4701 0.4701 0.1598 0.3640
0.2398 0.2398 0.1912 0.1912 0.0627 0.0627 0.2107 0.1876 0.0760 0.0026
0.0046
free energy = -0.242912023099E+04 energy without entropy= -0.242922100902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 178) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2406296E-02 (-0.2515109E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0228189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
2.7801 2.5707 2.5707 1.6377 1.6377 2.0244 2.0244 1.0437 1.7858 1.3329
1.0958 1.0958 0.9918 0.9918 0.6452 0.6452 0.6641 0.6641 0.6644 0.6644
0.6560 0.3014 0.3014 0.5356 0.5356 0.5086 0.3581 0.3581 0.3728 0.3728
0.3869 0.1000 0.0675 0.0675 0.1534 0.1534 0.3108 0.2544 0.1682 0.0664
0.0030 0.0043
free energy = -0.242912263729E+04 energy without entropy= -0.242921925165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 179) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.4247002E-02 (-0.6278300E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0226303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
2.7669 2.4946 2.4946 1.6107 1.6107 2.0095 2.0095 1.7866 1.2568 0.7756
0.7756 1.1279 1.1279 1.0143 1.0143 0.5150 0.4709 0.4709 0.6962 0.6962
0.6343 0.6343 0.6623 0.6623 0.5231 0.4876 0.3818 0.3818 0.3991 0.3991
0.2878 0.2756 0.2756 0.2090 0.2090 0.1043 0.1043 0.0628 0.0628 0.0938
0.0281 0.0060 0.0007
free energy = -0.242912688429E+04 energy without entropy= -0.242921725721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 180) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.6492800E-04 (-0.1228083E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
2.7668 2.2924 2.2924 1.8134 1.8134 2.0171 2.0171 1.8059 0.7420 1.2865
1.2865 0.7743 0.7743 1.0853 0.9565 0.9565 0.8755 0.8755 0.4776 0.4776
0.6569 0.6569 0.5818 0.5818 0.5108 0.4766 0.3772 0.3772 0.3540 0.3540
0.3137 0.3137 0.2883 0.1881 0.1881 0.1243 0.1243 0.0561 0.0561 0.1001
0.1001 0.0187 0.0021 0.0040
free energy = -0.242912694922E+04 energy without entropy= -0.242921743032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 181) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.4964680E-04 (-0.1546985E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0231916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
2.9221 2.8279 2.8279 2.3791 1.4487 1.7286 1.7286 1.3019 1.3019 1.3352
0.9936 0.9936 0.8722 0.8722 0.8073 0.4957 0.4957 0.5685 0.5685 0.6073
0.6073 0.5873 0.3163 0.3163 0.3586 0.3586 0.3557 0.2177 0.2177 0.2360
0.2273 0.2273 0.0766 0.0773 0.0773 0.0390 0.0390 0.0530 0.0027 0.0010
free energy = -0.242912699886E+04 energy without entropy= -0.242921743968E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 182) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1470614E-04 (-0.4056762E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0232112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
2.9297 2.9297 2.9841 2.3669 1.2526 1.9312 1.9312 1.7018 1.3504 1.3504
0.9189 0.9189 0.9775 0.9775 1.0121 0.4122 0.4122 0.6301 0.6301 0.5812
0.5812 0.3422 0.3422 0.4460 0.4460 0.3274 0.3274 0.3348 0.3348 0.3496
0.3496 0.0866 0.1192 0.1192 0.1651 0.1651 0.0422 0.0422 0.0507 0.0003
0.0022
free energy = -0.242912701357E+04 energy without entropy= -0.242921669016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 183) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.3702205E-04 (-0.1359829E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
2.9187 2.9187 2.8940 1.2205 2.3994 1.9793 1.9793 1.7018 1.4140 1.4140
1.0634 1.0024 1.0024 0.9670 0.9670 0.5375 0.5375 0.6601 0.6601 0.6067
0.6067 0.4342 0.4342 0.4257 0.4257 0.4484 0.3198 0.3198 0.3304 0.3304
0.3180 0.3180 0.2029 0.2029 0.1069 0.1069 0.0445 0.0445 0.0487 0.0489
0.0024 0.0010
free energy = -0.242912705059E+04 energy without entropy= -0.242921654083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 184) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4915952E-03 (-0.3083357E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
2.7889 2.7889 2.7263 2.3165 2.1410 2.1410 1.4239 1.7514 1.5034 1.3811
1.1107 1.1107 1.0454 0.8212 0.8212 0.5100 0.5100 0.7229 0.7229 0.6647
0.6647 0.5430 0.5430 0.3578 0.3578 0.5337 0.4298 0.4298 0.3865 0.3554
0.3554 0.0902 0.2857 0.2378 0.2378 0.1963 0.0984 0.0984 0.0345 0.0428
0.0035 0.0079 0.0079
free energy = -0.242912754219E+04 energy without entropy= -0.242921650281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 185) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.6266977E-03 (-0.1693225E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
3.3532 2.5849 2.5849 2.4969 1.2776 2.0822 2.0822 1.6900 1.6900 1.3432
1.3432 1.4729 0.9825 0.9825 0.9633 0.9633 0.5837 0.5837 0.8022 0.6738
0.6738 0.5329 0.5329 0.5630 0.4364 0.4364 0.4138 0.4138 0.3479 0.3191
0.3191 0.2483 0.2483 0.2581 0.2581 0.2200 0.1106 0.1106 0.0324 0.0376
0.0376 0.0401 0.0029 0.0029
free energy = -0.242912691549E+04 energy without entropy= -0.242921652076E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 186) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) : 0.2954958E-03 (-0.1009424E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0230919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.4561 2.7481 2.2118 2.2118 2.2797 2.0347 1.8980 1.8980 1.3396 1.3396
1.3153 1.1675 0.7723 0.7723 0.5106 0.5106 0.6319 0.6319 0.6508 0.6508
0.6455 0.5063 0.5063 0.5517 0.4118 0.4118 0.4183 0.3311 0.3311 0.1127
0.2093 0.1638 0.1638 0.1157 0.1157 0.0120 0.0120 0.0016 0.0476 0.0476
free energy = -0.242912661999E+04 energy without entropy= -0.242921653596E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 187) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.2217329E-02 (-0.1379260E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0232268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
2.4535 2.7259 2.1919 2.1919 2.2744 2.2744 1.6690 1.6690 1.8679 1.8679
1.3677 1.0510 0.9758 0.9758 0.4822 0.4822 0.6879 0.6879 0.6771 0.6771
0.6212 0.6212 0.5074 0.5074 0.4026 0.4026 0.1170 0.4237 0.4237 0.2900
0.2900 0.2433 0.1407 0.1407 0.1500 0.1753 0.0128 0.0128 0.0016 0.0417
0.0499
free energy = -0.242912440266E+04 energy without entropy= -0.242921721215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 188) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.2425131E-02 (-0.5435989E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
2.7843 2.3549 2.3549 2.4022 2.4022 2.2772 1.9515 1.6890 1.5453 1.5453
1.3643 1.0849 1.0849 1.0646 0.7606 0.7606 0.4867 0.4867 0.6788 0.6788
0.6010 0.6010 0.5163 0.5163 0.3893 0.3893 0.1599 0.4460 0.4460 0.3260
0.3260 0.3670 0.1938 0.1896 0.1896 0.0781 0.0781 0.0014 0.0130 0.0130
0.0491 0.0892
free energy = -0.242912197753E+04 energy without entropy= -0.242921876068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 189) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1144272E-02 (-0.7528831E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
1.4680 2.4981 2.4981 2.3342 2.3342 2.2810 1.9546 1.6126 1.6126 1.6985
1.3998 1.0830 1.0830 1.0725 0.6865 0.6865 0.7485 0.7485 0.7350 0.7350
0.3683 0.3683 0.5179 0.5179 0.5982 0.5982 0.3812 0.3812 0.4683 0.4683
0.3955 0.1986 0.1986 0.2394 0.1923 0.1085 0.1085 0.0423 0.0423 0.0190
0.0190 0.0012 0.0481
free energy = -0.242912083326E+04 energy without entropy= -0.242921996183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 190) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2145223E-04 (-0.2153214E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
2.6191 2.6191 1.5012 2.5206 2.4116 2.4116 1.9395 1.5874 1.5874 1.6897
1.3809 1.1508 1.1508 1.0789 0.6516 0.6516 0.7454 0.7454 0.7035 0.7035
0.4175 0.4175 0.5541 0.5541 0.5931 0.5931 0.4218 0.4218 0.3594 0.3594
0.3852 0.3852 0.2689 0.1380 0.1380 0.0325 0.0325 0.0327 0.0327 0.0015
0.0015 0.1704 0.1243 0.1032
free energy = -0.242912081181E+04 energy without entropy= -0.242922002671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 191) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) : 0.5384276E-03 (-0.1841919E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
2.8135 2.6892 2.6892 2.4395 1.5565 1.6420 1.6420 1.7397 1.5562 1.3316
1.3316 0.8319 0.8319 0.9344 0.9344 0.7141 0.7141 0.6968 0.6968 0.6237
0.6237 0.3768 0.3768 0.4316 0.4316 0.3109 0.3109 0.4317 0.3109 0.3109
0.2176 0.2176 0.0526 0.0526 0.1328 0.0636 0.0322 0.0036 0.0020 0.0050
free energy = -0.242912027338E+04 energy without entropy= -0.242922047802E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 192) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.3904882E-02 (-0.2257511E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0233496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
2.7512 2.7512 2.8066 1.5781 2.4635 1.9336 1.9336 1.8467 1.5083 1.2787
1.2787 0.8900 0.8900 0.9367 0.9367 0.9692 0.8612 0.4391 0.4391 0.5963
0.5963 0.6779 0.6779 0.5334 0.4036 0.4036 0.4321 0.3216 0.3216 0.2710
0.2710 0.2635 0.1328 0.0770 0.0770 0.0514 0.0514 0.0252 0.0050 0.0068
0.0033
free energy = -0.242912417826E+04 energy without entropy= -0.242921700809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 193) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1113143E-03 (-0.7277536E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0234403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
1.5666 2.8097 2.4292 2.4292 2.3686 2.3686 1.8558 1.8558 1.6011 1.3377
1.3377 0.8668 0.8668 0.9203 0.9203 0.9461 0.8962 0.4641 0.4641 0.6889
0.6889 0.5475 0.5475 0.5739 0.5084 0.5084 0.4419 0.4058 0.3311 0.3311
0.2487 0.1804 0.1804 0.1477 0.0733 0.0733 0.0777 0.0178 0.0074 0.0074
0.0033 0.0033
free energy = -0.242912428958E+04 energy without entropy= -0.242921709981E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 194) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5512527E-04 (-0.8499269E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0234485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.9817 1.4966 2.3600 2.3600 2.2877 2.2877 1.9413 1.9413 1.6166 1.3140
1.3140 0.8831 0.8831 0.8253 0.8253 0.7444 0.7444 0.9489 0.8974 0.7094
0.7094 0.4654 0.4654 0.6050 0.5271 0.5271 0.4363 0.3765 0.3304 0.3304
0.2445 0.2215 0.2215 0.0963 0.0963 0.1560 0.0686 0.0261 0.0261 0.0150
0.0030 0.0009 0.0069
free energy = -0.242912423445E+04 energy without entropy= -0.242921709215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 195) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.4351210E-04 (-0.2472461E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0234317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
2.9003 2.3722 2.3722 2.3989 2.3989 1.4136 1.8308 1.8308 1.6169 1.3672
1.3672 0.9039 0.9039 0.9441 0.8583 0.8583 0.8409 0.8409 0.4819 0.4819
0.6299 0.6299 0.7117 0.6570 0.5573 0.5573 0.1724 0.1724 0.2466 0.2466
0.4406 0.4046 0.3067 0.3067 0.2685 0.0849 0.1871 0.1000 0.1000 0.0485
0.0141 0.0032 0.0032 0.0026
free energy = -0.242912419094E+04 energy without entropy= -0.242921712440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 196) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.1156347E-02 (-0.2279726E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0234043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
2.6670 2.6670 2.2410 2.2410 2.2443 2.2443 1.0613 1.7074 1.7074 1.2742
1.2742 1.0497 1.0497 0.5049 0.5049 0.8234 0.8234 0.7096 0.7096 0.5990
0.5990 0.5955 0.5955 0.4958 0.4958 0.3714 0.3714 0.3516 0.2779 0.2779
0.2542 0.2144 0.2144 0.0991 0.0553 0.0553 0.0093 0.0031 0.0016 0.0060
free energy = -0.242912534729E+04 energy without entropy= -0.242921657423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 197) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5476523E-03 (-0.6730811E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
1.9503 2.4051 2.4051 2.5866 2.5866 2.4552 2.2181 2.0630 1.5504 1.5504
1.0067 1.0067 0.8898 0.8898 0.8974 0.8974 0.7155 0.7155 0.6932 0.6932
0.4097 0.4097 0.4603 0.4603 0.4796 0.4796 0.3615 0.3615 0.3588 0.2948
0.2948 0.2453 0.2453 0.1623 0.0805 0.0530 0.0530 0.0068 0.0068 0.0015
0.0079
free energy = -0.242912589494E+04 energy without entropy= -0.242922045941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 198) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1922930E-02 (-0.8871077E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
2.1462 2.1462 2.7512 2.6365 2.2328 2.1811 2.0642 1.4581 1.4581 1.5257
1.5257 0.6727 0.6727 0.2712 0.9322 0.9322 0.6845 0.6845 0.8085 0.8085
0.7979 0.6862 0.6091 0.6091 0.5300 0.5300 0.3991 0.3991 0.3430 0.3430
0.3662 0.2564 0.2564 0.1997 0.1997 0.0980 0.0592 0.0592 0.0063 0.0063
0.0001 0.0065
free energy = -0.242912781787E+04 energy without entropy= -0.242921884591E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 199) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1584357E-02 (-0.4620872E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.6666 2.6666 1.7822 1.7822 2.2670 2.2670 2.1927 1.4658 1.4658 1.5313
1.5313 0.8840 0.6145 0.6145 0.9590 0.9590 0.8490 0.8490 0.6872 0.6872
0.7216 0.7216 0.6414 0.6414 0.4535 0.4535 0.5199 0.4708 0.3430 0.3430
0.3654 0.2556 0.2556 0.2166 0.2166 0.0991 0.0750 0.0750 0.0128 0.0143
0.0143 0.0014 0.0014
free energy = -0.242912940222E+04 energy without entropy= -0.242921787162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 200) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1404124E-03 (-0.5120740E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237574 magnetization
free energy = -0.242912954264E+04 energy without entropy= -0.242921792256E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4044 2 -89.2438 3 -87.7538 4 -88.6627 5 -89.0105
6 -89.3125 7 -89.3115 8 -88.9194 9 -88.1615 10 -88.9440
11 -88.7680 12 -87.5273 13 -88.5926 14 -88.5578 15 -87.9943
16 -88.4492 17 -89.3107 18 -88.3605 19 -89.4634 20 -89.1018
21 -87.3285 22 -88.6852 23 -87.7893 24 -88.5175 25 -89.0046
26 -88.1950 27 -88.5856 28 -88.0682 29 -88.7559 30 -88.1276
31 -88.1788 32 -88.6690 33 -88.5671 34 -87.8752 35 -87.7089
36 -87.9122 37 -88.5163 38 -88.2790 39 -88.1963 40 -88.3530
41 -88.0815 42 -88.1009 43 -88.7371 44 -89.0645 45 -89.3686
46 -88.6564 47 -87.9143 48 -88.4049 49 -87.9302 50 -88.7818
51 -88.3597 52 -89.2129 53 -88.9881 54 -87.3620 55 -89.0566
56 -88.2633 57 -88.9635 58 -88.4800 59 -88.6834 60 -88.2081
61 -89.2057 62 -88.9508 63 -88.8857 64 -89.1082 65 -89.4217
66 -88.5634 67 -88.6037 68 -88.7593 69 -87.8520 70 -75.1372
71 -75.6034 72 -75.3157 73 -75.0894 74 -75.1808 75 -74.9006
76 -75.1752 77 -75.4830 78 -74.9846 79 -75.3961 80 -75.0139
81 -74.6868 82 -74.7606 83 -75.2070 84 -75.4678 85 -74.9380
86 -75.0467 87 -74.8182 88 -75.2028 89 -75.3391 90 -75.3151
91 -75.0590 92 -75.7444 93 -75.3165 94 -74.9751 95 -75.1110
96 -75.3957 97 -74.3729 98 -75.0173 99 -75.0302 100 -75.4535
101 -75.2488 102 -74.6701 103 -74.6799 104 -75.2483 105 -75.2800
106 -75.3491 107 -74.9498 108 -75.1753 109 -74.9686 110 -75.4599
111 -75.0869 112 -74.7297 113 -74.7295 114 -74.3719 115 -75.2089
116 -74.5496 117 -75.4522 118 -74.9512 119 -74.7373 120 -74.8090
121 -74.7578 122 -75.1739 123 -74.9109 124 -75.5861 125 -74.3264
126 -75.1396 127 -75.0648 128 -74.7402 129 -75.3157 130 -74.9607
131 -74.7671 132 -75.2998 133 -75.0263 134 -75.1117 135 -74.7793
136 -74.7218 137 -74.9235 138 -74.9216 139 -75.1034 140 -75.1025
141 -75.0358 142 -75.3932 143 -75.2021 144 -74.2935 145 -74.9353
146 -75.2404 147 -75.2348 148 -75.2118 149 -75.2472 150 -74.4765
151 -75.0832 152 -75.0733 153 -75.0346 154 -75.0837 155 -75.0026
156 -75.1407 157 -74.4923 158 -75.1616 159 -75.2301 160 -75.0998
161 -75.1232 162 -75.4291 163 -75.3140 164 -75.0745 165 -75.2587
166 -74.9704 167 -74.6831 168 -74.9244 169 -74.5521 170 -74.4993
171 -75.3126 172 -52.3131 173 -52.7904 174 -52.6934 175 -52.6656
176 -52.3054 177 -52.2179 178 -52.3315 179 -52.2526 180 -52.1075
181 -52.7266 182 -52.6789 183 -52.6532 184 -52.6594 185 -52.4454
186 -52.3568 187 -52.3562 188 -52.4641 189 -52.1607 190 -52.3677
191 -52.2384 192 -52.0254 193 -52.5841 194 -52.5743 195 -52.2354
196 -52.4101 197 -52.4042 198 -54.0490 199 -52.4213 200 -52.2859
201 -55.8608 202 -52.2939 203 -52.3073 204 -52.2278 205 -52.3330
206 -53.9218 207 -52.3186 208 -52.6243 209 -52.4591 210 -52.0556
211 -52.0912 212 -51.8031 213 -52.4050 214 -51.7646 215 -52.2371
216 -52.5379 217 -35.5554 218 -34.8761 219 -34.7413 220 -35.3539
221 -35.0088 222 -34.6427 223 -35.2434 224 -35.1807 225 -35.2645
226 -34.9876 227 -35.2453 228 -35.1404 229 -39.5970 230 -38.0801
231 -39.3459 232 -38.3943 233 -38.2558 234 -38.8419 235 -38.8852
236 -37.8996 237 -38.2462 238 -39.3382 239 -38.3222 240 -39.3519
241 -34.7702 242 -35.8270 243 -34.7752 244 -35.2335 245 -34.9572
246 -35.4359 247 -35.3260 248 -39.7798 249 -34.9577 250 -35.1606
251 -34.9970 252 -34.7346 253 -34.5946 254 -34.9301 255 -34.9233
256 -35.0791 257 -38.8362 258 -35.1310 259 -35.1261 260 -34.9355
261 -34.3055 262 -36.1590 263 -36.5568 264 -36.4527 265 -36.2325
266 -36.0575 267 -36.6897 268 -36.4873 269 -36.4779 270 -36.3227
271 -36.1277 272 -36.0662 273 -36.1232 274 -36.1527 275 -36.3505
276 -36.3453 277 -36.1697 278 -37.1072 279 -36.1331 280 -36.1484
281 -36.1583 282 -35.9216 283 -35.6352 284 -35.5981 285 -36.2607
286 -36.4201 287 -36.0980 288 -36.6000 289 -36.4367 290 -36.1593
291 -36.0116 292 -36.7858 293 -36.5619 294 -36.4154 295 -36.2927
296 -36.1451 297 -36.0051 298 -36.1225 299 -36.0479 300 -36.4027
301 -36.2151 302 -36.2242 303 -36.9730 304 -36.1187 305 -36.0448
306 -36.0928 307 -35.9018 308 -35.7023 309 -35.5800 310 -35.9911
311 -36.2603 312 -36.2539 313 -36.5625 314 -36.4187 315 -36.2411
316 -35.9859 317 -36.5316 318 -36.5829 319 -36.4970 320 -36.3351
321 -36.2837 322 -35.9510 323 -36.2716 324 -36.0721 325 -36.4130
326 -36.2337 327 -36.0201 328 -36.1748 329 -36.2337 330 -36.1433
331 -36.0658 332 -35.7910 333 -35.7527 334 -36.0298 335 -36.3645
336 -35.1623 337 -34.8179 338 -34.9215 339 -35.1997 340 -36.9525
341 -36.4883 342 -35.9329 343 -36.2176 344 -36.5148 345 -36.4300
346 -36.4583 347 -35.9569 348 -36.6337 349 -36.2143 350 -36.4032
351 -36.3273 352 -35.9269 353 -39.4206 354 -36.0581 355 -36.8106
356 -36.5671 357 -36.2658 358 -36.2161 359 -36.7760 360 -36.2246
361 -36.0697 362 -36.1060 363 -36.5479 364 -36.4473 365 -36.5023
366 -35.8101 367 -36.6729 368 -36.1564 369 -36.0875 370 -36.2518
371 -36.1683 372 -36.0952 373 -36.2335 374 -36.6042 375 -36.5869
376 -36.2835 377 -36.3547 378 -34.9835 379 -36.2747 380 -37.9520
381 -34.7024 382 -36.2301 383 -35.3879 384 -36.3216 385 -34.9349
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.002 26.515 0.002 0.014 0.008 0.003 0.027 0.015
26.515 37.003 0.002 0.020 0.011 0.004 0.037 0.021
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0.014 0.020 -0.002 4.259 -0.000 -0.004 7.941 -0.000
0.008 0.011 0.002 -0.000 4.259 0.004 -0.000 7.941
0.003 0.004 7.939 -0.004 0.004 14.813 -0.008 0.008
0.027 0.037 -0.004 7.941 -0.000 -0.008 14.817 -0.001
0.015 0.021 0.004 -0.000 7.941 0.008 -0.001 14.817
total augmentation occupancy for first ion, spin component: 1
9.685 -4.708 0.073 1.209 1.125 -0.040 -0.510 -0.465
-4.708 2.455 -0.062 -0.948 -0.838 0.033 0.362 0.315
0.073 -0.062 4.496 -0.618 0.281 -1.307 0.325 -0.197
1.209 -0.948 -0.618 4.694 -0.046 0.324 -1.414 0.023
1.125 -0.838 0.281 -0.046 4.868 -0.197 0.021 -1.480
-0.040 0.033 -1.307 0.324 -0.197 0.400 -0.141 0.092
-0.510 0.362 0.325 -1.414 0.021 -0.141 0.443 -0.011
-0.465 0.315 -0.197 0.023 -1.480 0.092 -0.011 0.471
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75599 -9192.55972 -8239.62767 -593.24576 -252.44572 -628.33148
Hartree 10533.60857 10753.20036 11577.37266 -381.72370 -141.91086 -554.84364
E(xc) -5347.61495 -5348.31871 -5348.47068 -0.27201 -0.92118 -0.30931
Local -17255.73181-17432.59697-19238.31755 962.50734 336.38279 1185.01675
n-local -909.13769 -911.00307 -914.84141 -4.32016 3.79923 -2.49492
augment 346.27370 347.02038 349.67107 1.18678 2.10061 0.98378
Kinetic 20561.64877 20559.97493 20580.43036 17.63412 49.78125 -6.10742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0950180 -27.6684216 -37.1688367 1.7666158 -3.2138778 -6.0862343
in kB -7.5901567 -9.5047515 -12.7683668 0.6068740 -1.1040424 -2.0907642
external PRESSURE = -9.9544250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.127E+03 0.836E+02 0.167E+02 0.139E-11 0.142E-11 -.259E-11 -.126E+03 -.834E+02 -.169E+02 -.139E+01 -.147E+00 0.169E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.063915 -0.026436 -0.013417
3.83292 1.28107 7.95567 0.014944 -0.002460 0.002524
1.11262 4.07389 1.93561 -0.002601 0.042579 -0.115306
4.31993 5.42593 5.02790 0.018331 0.014917 -0.002711
0.85223 1.43849 8.63806 -0.017745 0.024951 0.017423
2.92065 1.27658 15.01515 -0.016919 -0.012462 0.009581
0.12237 3.15142 11.11160 -0.040452 0.026975 0.036279
2.89346 3.40098 12.69643 -0.021128 0.012050 0.003603
0.96677 6.21011 16.45968 -0.037908 0.037031 -0.041481
4.50328 7.31264 7.52990 -0.000392 0.018038 -0.008369
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5.22684 11.30738 0.77403 0.004948 0.003512 0.012468
2.13106 4.42064 6.81221 -0.001698 0.005191 -0.001964
4.80291 7.64267 14.44211 0.007135 0.001081 0.002312
16.24926 6.78758 9.33671 -0.005445 0.003752 0.003294
0.42700 6.45340 13.45558 0.000151 -0.011184 0.001205
3.23740 10.69223 6.98217 -0.002903 0.008500 -0.005398
4.27740 12.88509 9.50407 -0.008782 0.007708 -0.002828
10.96260 1.99529 4.56594 -0.013183 -0.005369 0.009609
8.99040 6.32082 2.10204 0.004784 -0.006236 0.004908
5.52834 15.94704 14.44235 0.003614 -0.005911 -0.000615
11.02338 12.42373 5.78528 -0.007200 -0.008638 0.009592
12.62768 10.48301 9.94821 0.010820 0.004086 -0.005528
6.38734 0.51386 2.63837 -0.009149 0.007834 0.004823
6.54204 9.29186 14.80904 -0.002016 -0.003163 0.010420
11.38502 14.98504 4.80180 -0.001570 -0.005498 -0.006503
5.62623 14.40508 16.50571 0.002945 -0.007129 0.000721
13.75732 15.98499 7.21584 0.004164 0.007133 0.000185
11.26200 8.05903 15.28043 -0.014669 0.002912 -0.028603
12.93066 4.13025 14.89374 0.003381 -0.032085 -0.007113
15.16718 14.98752 11.07154 0.002264 0.010003 0.009719
14.34737 10.06615 16.26445 -0.002200 -0.002470 0.012799
3.24282 3.24643 2.90482 0.017617 0.005607 -0.012864
6.52376 4.69061 4.31768 0.005806 -0.001401 0.002364
4.51394 2.65887 11.04487 0.001719 0.007136 0.000144
1.10319 8.67993 16.29833 0.003351 0.009216 -0.002450
5.65404 12.03241 2.33380 0.003711 -0.004657 0.001579
2.07937 4.11332 8.56570 0.000287 -0.011537 0.006649
3.64479 7.29846 13.11214 0.000508 0.002188 -0.003188
1.00954 6.58799 10.34267 -0.008078 0.004835 0.005811
0.54710 8.16830 13.93312 0.009015 -0.001506 0.008040
3.98571 12.20113 6.45637 -0.001256 -0.007118 -0.007615
3.11251 14.16767 9.94006 0.004439 -0.016832 -0.015280
9.76835 0.75840 4.10993 0.006551 0.015644 0.003667
9.62258 6.84909 3.68317 0.001888 -0.003078 -0.001776
7.22853 16.33514 14.72901 0.000598 -0.004411 0.003310
9.37943 12.00168 6.32384 0.014762 -0.005355 -0.002207
12.61571 9.45568 11.38989 0.007577 -0.011254 0.000500
5.46324 9.02547 16.19897 -0.000384 0.006459 0.002200
12.76906 16.03707 5.11108 -0.000809 -0.006172 -0.001426
6.49319 13.85185 15.04271 0.006728 -0.001902 0.007562
14.43380 0.54922 8.27921 -0.001684 -0.000464 0.006646
12.33643 8.70532 16.51878 0.003455 0.026279 0.010587
11.97110 5.23125 13.87515 -0.015276 -0.017576 -0.021399
15.67690 15.65695 12.63490 -0.007885 -0.000742 -0.013900
15.38576 10.42343 0.89983 -0.003941 -0.002091 0.000357
7.52909 3.69183 1.59783 -0.001719 -0.006243 0.012580
8.13726 2.02980 13.59138 0.005225 -0.007517 -0.004055
12.84944 8.10083 2.28080 0.005250 -0.003456 0.008804
13.96714 9.75821 7.00548 0.004955 -0.007984 -0.000504
1.15340 0.76346 6.44811 -0.001048 -0.003796 -0.010876
15.67247 2.85907 15.26896 -0.000259 0.008741 0.001816
3.31833 7.73773 2.26650 0.003298 0.002441 -0.012134
5.69649 8.81925 4.40131 0.000260 0.001271 0.001262
2.29848 9.42643 12.08805 -0.001199 -0.001995 0.002367
0.52224 14.38566 8.46659 0.007589 -0.007013 -0.000049
0.74554 10.72427 8.61553 0.005682 0.001651 0.001068
10.31060 2.83886 11.74292 0.002362 -0.004800 0.006433
8.14112 1.56071 10.35471 -0.008980 0.005363 -0.005658
8.03959 9.07366 4.68834 -0.009626 -0.013798 0.019445
7.28109 6.91368 5.63901 0.004292 0.009168 0.013663
10.21127 8.25317 11.85018 0.011826 -0.007123 0.002517
9.15031 13.10274 3.19814 -0.000294 -0.013951 -0.015255
12.49259 15.60221 1.74849 0.001868 -0.005455 -0.008396
14.14067 2.91978 6.40052 0.003003 -0.007621 -0.008085
15.57275 7.69575 3.68987 -0.010091 -0.003106 -0.012499
1.23679 4.35241 4.37135 0.006820 -0.006714 0.001033
15.03456 5.36735 16.69671 0.014319 -0.012373 0.001257
11.77940 7.80895 5.18894 -0.002972 0.011948 -0.000681
0.66656 2.44918 6.41000 0.000862 -0.002166 -0.004868
15.07801 2.32753 0.07100 0.015139 -0.003805 -0.015682
4.92801 7.79372 1.53140 -0.009852 0.004444 -0.000408
4.01234 9.10862 4.88922 0.006464 -0.007465 0.001407
2.55556 9.23482 13.84103 -0.002248 0.001471 0.002019
1.51752 14.69032 7.05672 -0.003341 0.000987 -0.001289
2.16885 10.68534 9.67889 -0.008560 -0.002393 -0.003554
10.97078 3.17521 13.34201 0.001816 -0.005924 0.002487
6.63628 2.47948 10.14765 0.005894 -0.003079 -0.001084
9.17301 10.41800 4.93426 0.000140 0.007341 0.012993
7.97163 5.90458 6.92457 -0.000288 0.005914 -0.000826
10.04522 7.91594 13.57882 0.014847 -0.006680 -0.018131
9.83727 14.72283 3.48163 0.001825 -0.001282 -0.007225
12.11925 1.98572 1.49525 -0.017246 -0.012294 -0.040120
14.64683 2.70151 4.70382 -0.001489 -0.013003 0.012300
0.54979 7.14141 3.42721 0.007985 -0.014897 -0.017350
0.09391 3.08371 3.89619 0.018393 -0.012753 -0.002914
14.68232 6.86127 0.79953 0.004961 0.000640 0.022730
13.37940 8.57059 5.09853 -0.007633 -0.004843 0.005703
10.09505 13.91875 1.29653 -0.010566 0.008233 -0.002712
13.76079 1.41319 1.92601 -0.003428 -0.013730 -0.015999
11.64304 1.23482 15.35502 0.027349 -0.001226 0.004697
15.27634 4.96922 5.49496 -0.032598 -0.014482 0.054265
13.30779 1.74470 5.36883 0.010842 0.009544 -0.000415
15.04203 10.36726 4.45742 0.000224 -0.003004 0.012453
11.95760 9.54358 5.53609 -0.007822 -0.010920 -0.002385
1.17049 12.59161 11.73305 -0.007366 -0.006962 -0.001775
1.80473 10.71471 13.21804 -0.007373 -0.002211 0.005179
9.78640 6.37701 8.90410 -0.000428 0.022082 -0.010224
11.61757 1.81161 12.40287 -0.003831 -0.000116 0.008409
12.87277 2.47272 3.05391 -0.006606 0.019871 0.000560
9.51374 0.13531 15.42532 0.007644 -0.005966 -0.002570
5.35207 8.77981 12.72301 0.004592 0.004175 0.005290
7.00485 9.68119 10.00446 -0.001181 0.002465 0.008254
8.95568 12.38319 12.18756 0.006589 -0.008500 0.005196
5.65222 10.52958 7.83805 0.001352 0.004888 0.003567
8.74274 9.97127 10.32021 -0.006299 -0.006693 -0.003584
7.93572 8.49907 10.95239 -0.002806 -0.005907 -0.011159
7.93120 11.77788 14.58300 -0.010414 0.002699 -0.002904
11.33761 7.12325 12.63679 0.001196 0.008848 0.003976
4.19336 8.57367 6.82722 0.002168 -0.000318 0.009605
3.55726 8.55983 0.70406 0.008283 -0.002639 0.015951
11.70238 3.61834 6.73692 0.007395 -0.041379 0.038330
8.95800 7.16863 6.17398 -0.014134 0.008124 -0.005579
10.44859 11.79240 9.37799 0.000668 -0.001265 0.001328
9.03978 13.85325 4.81895 -0.007154 -0.004299 -0.005703
13.23066 5.32174 5.81876 0.114981 0.014621 -0.000333
7.55787 10.73474 4.26952 -0.016566 0.015093 0.004908
5.18707 10.44098 4.92849 -0.004246 -0.012101 -0.003885
4.06756 13.01071 3.87271 0.001019 0.008836 0.000134
4.43709 1.25574 2.78477 0.016379 0.014362 0.002015
3.17162 0.56031 5.86433 -0.005096 0.005750 -0.009129
14.34107 11.49482 8.66460 0.004513 0.009284 -0.015338
10.13731 8.39947 8.37479 0.006008 -0.000034 -0.006473
4.92541 14.35719 5.71973 -0.002854 0.001459 -0.004370
6.16055 13.57967 6.68414 0.002709 0.002356 -0.005465
11.87770 6.89831 10.16481 0.002019 0.004953 -0.000288
13.62472 12.46220 11.83616 0.002587 -0.011090 0.025658
13.25198 11.60910 6.44316 0.002123 0.004726 0.004025
12.89575 13.56078 9.95508 0.006373 -0.000519 0.007505
0.29725 3.09106 1.16755 0.009889 0.007527 0.010782
2.42827 6.60199 5.05893 0.002363 0.007313 0.003244
1.42881 15.02849 13.28670 0.005778 0.001409 -0.004982
5.14348 13.11205 11.79278 -0.005283 -0.002756 0.009065
13.57679 14.08317 16.39762 0.019226 0.008704 -0.011124
13.20817 0.18009 12.53659 0.012731 0.009281 0.011902
-----------------------------------------------------------------------------------
total drift: 0.051071 0.009012 -0.045290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1295426367 eV
energy without entropy= -2429.2179225560 energy(sigma->0) = -2429.15900261
d Force = 0.2737033E-06[ 0.256E-06, 0.292E-06] d Energy = 0.9142440E-02-0.914E-02
d Force =-0.1943609E-03[-0.194E-03,-0.194E-03] d Ewald =-0.1943416E-03-0.193E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1078301E-02 (-0.1826751E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0235808 magnetization
free energy = -0.242913048053E+04 energy without entropy= -0.242921789130E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8478364E-02 (-0.8888071E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0263931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
0.8052
free energy = -0.242912200216E+04 energy without entropy= -0.242922053277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.4282950E-02 (-0.1740587E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0204023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
1.4600 0.3339
free energy = -0.242911771921E+04 energy without entropy= -0.242922796434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.7461250E-02 (-0.6488348E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
1.2788 0.3443 0.9845
free energy = -0.242911025796E+04 energy without entropy= -0.242924504943E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.1539236E-01 (-0.7205376E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0238862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.4573 1.1382 0.3309 0.3966
free energy = -0.242912565032E+04 energy without entropy= -0.242921572547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.1128281E-01 (-0.2086503E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0229098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
1.3580 1.3580 0.9616 0.3337 0.5176
free energy = -0.242913693313E+04 energy without entropy= -0.242921959530E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) : 0.1590195E-01 (-0.1007401E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0236021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
2.6758 2.6758 0.9317 0.3327 0.5824 0.5824
free energy = -0.242912103118E+04 energy without entropy= -0.242921996578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2918120E-01 (-0.5800793E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0264110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.6817 2.6817 0.7863 0.7139 0.5099 0.3324 0.0766
free energy = -0.242909184998E+04 energy without entropy= -0.242927884512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.2035122E-01 (-0.1402001E-01)
number of electron 1276.0000575 magnetization
augmentation part 63.0223248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.2659 3.2659 0.6844 0.6844 0.4885 0.3187 0.3252 0.2192
free energy = -0.242911220119E+04 energy without entropy= -0.242923552757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.5074480E-02 (-0.4395304E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
3.4795 3.4795 0.2638 0.6451 0.6451 0.5461 0.3324 0.2701 0.2701
free energy = -0.242910712671E+04 energy without entropy= -0.242924399716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1612803E-03 (-0.4628918E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0238781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
3.1854 3.1854 0.6935 0.6935 0.3190 0.4408 0.4408 0.5369 0.3121 0.3342
free energy = -0.242910696543E+04 energy without entropy= -0.242924454465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.5549289E-02 (-0.1072963E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0228532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
3.0912 3.0912 0.7095 0.7095 0.4673 0.4673 0.5193 0.3386 0.3223 0.3764
0.3764
free energy = -0.242911251472E+04 energy without entropy= -0.242923459941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2587826E-02 (-0.3002982E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0231749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
3.1359 3.1359 1.1696 0.3494 0.5591 0.5591 0.6592 0.6592 0.6058 0.3315
0.3326 0.3326
free energy = -0.242911510255E+04 energy without entropy= -0.242923165454E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.5061605E-03 (-0.6260848E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0231902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
3.1329 3.1329 1.1452 0.3497 0.5581 0.5581 0.6616 0.6616 0.6017 0.3316
0.3330 0.3330 0.0154
free energy = -0.242911459639E+04 energy without entropy= -0.242923288929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.8121393E-03 (-0.1032242E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0230769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
3.0842 3.0842 1.0482 1.0482 0.3457 0.5752 0.5752 0.7231 0.6045 0.6045
0.3436 0.3436 0.3294 0.3294
free energy = -0.242911378425E+04 energy without entropy= -0.242923457592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7071155E-03 (-0.5751258E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0228933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
3.3433 3.3433 1.9740 0.8526 0.8526 0.3464 0.7062 0.7062 0.5563 0.5563
0.5025 0.4499 0.3327 0.3473 0.3473
free energy = -0.242911449136E+04 energy without entropy= -0.242923302072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 17) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.3085062E-02 ( 0.2587072E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
3.6253 3.6253 2.0962 2.0962 0.3463 0.7764 0.7764 0.7466 0.7466 0.5751
0.5751 0.4720 0.4720 0.3325 0.3475 0.3475
free energy = -0.242911140630E+04 energy without entropy= -0.242923970901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1275878E-01 ( 0.4664576E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0229736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
4.3154 4.3154 2.1313 2.1313 0.8538 0.8538 0.3463 0.5997 0.5997 0.6896
0.6896 0.6065 0.4245 0.4245 0.3324 0.3530 0.3530
free energy = -0.242912416508E+04 energy without entropy= -0.242922284583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 19) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.6012386E-02 (-0.1302774E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0232094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
4.2298 4.2298 2.1281 2.1281 0.8500 0.8500 0.3463 0.5987 0.5987 0.6893
0.6893 0.6026 0.4282 0.4282 0.3324 0.3526 0.3526 0.0512
free energy = -0.242913017746E+04 energy without entropy= -0.242922653718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 20) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.7438218E-03 (-0.3804082E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
4.2004 4.2004 2.0999 2.0999 0.8423 0.8423 0.3463 0.5955 0.5955 0.6762
0.6762 0.6534 0.4389 0.4389 0.3324 0.3533 0.3533 0.1440 0.1149
free energy = -0.242912943364E+04 energy without entropy= -0.242922642768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 21) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2189639E-03 (-0.8372233E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0241116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
4.0091 4.0091 2.1553 2.1553 0.8297 0.8297 0.3463 0.7013 0.7013 0.5932
0.5932 0.5598 0.4174 0.4174 0.3325 0.3583 0.3583 0.2071 0.1717 0.1717
free energy = -0.242912965261E+04 energy without entropy= -0.242922636877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 22) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.2879287E-02 (-0.1206682E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
4.1002 4.1002 2.0792 2.0792 0.7950 0.7950 0.6329 0.6329 0.6189 0.6189
0.7491 0.6529 0.6529 0.4522 0.4522 0.3324 0.3465 0.3465 0.3465 0.3525
0.1767
free energy = -0.242912677332E+04 energy without entropy= -0.242922592862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 23) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1353053E-02 (-0.4289719E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0243129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
4.7437 4.7437 1.9418 1.9418 0.8333 0.8333 0.8878 0.8878 0.3464 0.6047
0.6047 0.7191 0.7191 0.5859 0.5859 0.4590 0.4590 0.3324 0.3447 0.3447
0.3757 0.1806
free energy = -0.242912542027E+04 energy without entropy= -0.242922653287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.1639209E-02 ( 0.1404759E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0240585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
4.8871 4.8871 1.9713 1.9713 0.9061 0.9061 0.9592 0.9592 0.3464 0.3809
0.6951 0.6951 0.5975 0.5975 0.6152 0.5349 0.5349 0.4487 0.4487 0.3324
0.3456 0.3456 0.1795
free energy = -0.242912378106E+04 energy without entropy= -0.242922905651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 25) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2624609E-02 (-0.2721361E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0246258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
4.7621 4.7621 1.9641 1.9641 0.9040 0.9040 0.9320 0.9320 0.6023 0.6023
0.6905 0.6905 0.6708 0.5535 0.5535 0.4517 0.4517 0.3324 0.3454 0.3454
0.3463 0.4018 0.4018 0.1797
free energy = -0.242912115645E+04 energy without entropy= -0.242922916221E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 26) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2490997E-03 (-0.1084481E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0250424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
4.6717 4.6717 2.0230 2.0230 0.9648 0.9648 0.9552 0.9552 0.3463 0.3837
0.5556 0.5556 0.6059 0.6059 0.7534 0.6713 0.6713 0.5265 0.5265 0.4534
0.4534 0.3324 0.3452 0.3452 0.1798
free energy = -0.242912140555E+04 energy without entropy= -0.242922925972E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 27) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.4960884E-02 (-0.2922134E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0255762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
5.2162 5.2162 2.0164 2.0164 1.3829 1.3829 1.0035 1.0035 0.7785 0.7785
0.3463 0.3841 0.6164 0.6164 0.6797 0.6797 0.6169 0.6169 0.4885 0.4885
0.4541 0.4541 0.3324 0.3450 0.3450 0.1798
free energy = -0.242911644467E+04 energy without entropy= -0.242923016264E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 28) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.3333997E-02 (-0.4933344E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0243701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
5.4064 5.4064 2.0847 2.0847 1.5564 1.5564 0.9931 0.9931 0.8088 0.8088
0.3463 0.3841 0.6118 0.6118 0.6595 0.6595 0.5819 0.5819 0.6087 0.4539
0.4539 0.3324 0.3449 0.3449 0.3677 0.3677 0.1798
free energy = -0.242911977866E+04 energy without entropy= -0.242923014880E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 29) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.5927501E-03 (-0.4449257E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0249112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
5.4062 5.4062 2.0855 2.0855 1.5565 1.5565 0.9930 0.9930 0.8088 0.8088
0.3463 0.3841 0.6117 0.6117 0.6595 0.6595 0.5815 0.5815 0.6079 0.4540
0.4540 0.3324 0.3449 0.3449 0.3666 0.3666 0.1798 0.0042
free energy = -0.242912037141E+04 energy without entropy= -0.242923097041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 30) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1440715E-04 (-0.5788906E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
5.5166 5.5166 2.0292 2.0292 1.5291 1.5291 1.0066 1.0066 0.8121 0.8121
0.3463 0.3841 0.6127 0.6127 0.7092 0.6349 0.6349 0.5662 0.5662 0.4508
0.4508 0.4145 0.4145 0.3324 0.3449 0.3449 0.2080 0.1798 0.1746
free energy = -0.242912035700E+04 energy without entropy= -0.242923101823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 31) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.8750520E-03 (-0.3257440E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0251361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
5.5461 5.5461 2.0056 2.0056 1.5491 1.5491 1.0099 1.0099 0.8162 0.8162
0.6099 0.6099 0.3463 0.3850 0.3920 0.6827 0.6279 0.6279 0.5455 0.5455
0.4541 0.4541 0.3686 0.3686 0.3324 0.3462 0.3462 0.3172 0.3172 0.1798
free energy = -0.242912123206E+04 energy without entropy= -0.242923104211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 32) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.5779177E-04 (-0.3863869E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0252514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
5.5847 5.5847 1.9944 1.9944 1.5537 1.5537 1.0245 1.0245 0.8369 0.8369
0.3463 0.3841 0.6025 0.6025 0.5130 0.5130 0.6534 0.5805 0.5805 0.5797
0.5797 0.4691 0.4691 0.3449 0.3449 0.4093 0.3324 0.2465 0.2465 0.1798
0.2563
free energy = -0.242912128985E+04 energy without entropy= -0.242923105627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 33) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1065620E-02 (-0.1773331E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0260992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
5.6657 5.6657 2.0596 2.0596 1.4882 1.4882 1.0283 1.0283 0.8302 0.8302
0.3463 0.3841 0.6059 0.6059 0.5110 0.5110 0.6761 0.6761 0.6084 0.6084
0.6314 0.4518 0.4518 0.4202 0.4202 0.3324 0.3449 0.3449 0.3840 0.3840
0.1798 0.2162
free energy = -0.242912235547E+04 energy without entropy= -0.242923193570E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 34) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.9883459E-03 (-0.5295430E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0250400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
5.6665 5.6665 2.0670 2.0670 1.4931 1.4931 1.0265 1.0265 0.8233 0.8233
0.3463 0.3841 0.6072 0.6072 0.5147 0.5147 0.4095 0.4095 0.6717 0.6717
0.6084 0.6084 0.6313 0.4517 0.4517 0.4194 0.4194 0.3324 0.3449 0.3449
0.1319 0.1798 0.2112
free energy = -0.242912334381E+04 energy without entropy= -0.242923087115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 35) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1454677E-03 (-0.3864755E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0250432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
5.5627 5.5627 2.2652 2.2652 1.5609 1.5609 1.0966 1.0966 0.8514 0.8514
0.7820 0.7820 0.3463 0.3841 0.6122 0.6122 0.6789 0.6789 0.6446 0.5879
0.5879 0.5120 0.5120 0.4520 0.4520 0.4297 0.4297 0.3324 0.3449 0.3449
0.3338 0.3338 0.1798 0.2203
free energy = -0.242912348928E+04 energy without entropy= -0.242923097214E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 36) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) : 0.7301410E-03 (-0.1393588E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0252903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
5.5613 5.5613 2.2651 2.2651 1.5608 1.5608 1.0951 1.0951 0.8501 0.8501
0.7822 0.7822 0.3463 0.3841 0.6122 0.6122 0.6791 0.6791 0.6446 0.5879
0.5879 0.5119 0.5119 0.4520 0.4520 0.4298 0.4298 0.3324 0.3449 0.3449
0.3341 0.3341 0.0079 0.1798 0.2203
free energy = -0.242912275914E+04 energy without entropy= -0.242923135314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 37) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4859935E-03 (-0.3122548E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
5.4465 5.4465 2.3003 2.3003 1.5791 1.5791 1.0690 1.0690 0.7541 0.8222
0.8222 0.7878 0.7878 0.3463 0.3841 0.6140 0.6140 0.6738 0.6699 0.6699
0.6146 0.6146 0.5090 0.5090 0.3333 0.3333 0.4524 0.4524 0.4236 0.4236
0.3449 0.3449 0.3324 0.3136 0.1798 0.2211
free energy = -0.242912324513E+04 energy without entropy= -0.242923132437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 38) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.9210958E-03 (-0.6962613E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0257176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
5.2952 5.2952 2.3737 2.3737 2.2174 1.5299 1.5299 1.1023 1.1023 0.8991
0.8991 0.7676 0.7676 0.3463 0.3841 0.6978 0.6978 0.6151 0.6151 0.6447
0.6447 0.6427 0.4379 0.4379 0.4688 0.4688 0.4539 0.4539 0.4372 0.4372
0.3324 0.3449 0.3449 0.3309 0.3309 0.1798 0.2207
free energy = -0.242912232404E+04 energy without entropy= -0.242923183767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 39) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.2297766E-02 (-0.6782771E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0256636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
5.3569 5.3569 2.4401 2.4401 1.6371 1.6371 1.5640 1.5640 1.0388 1.0388
0.8253 0.8253 0.8067 0.8067 0.3463 0.3841 0.7353 0.7353 0.6125 0.6125
0.6410 0.6410 0.4339 0.4339 0.5806 0.5488 0.4505 0.4505 0.4752 0.4487
0.4487 0.3324 0.3449 0.3449 0.3307 0.3307 0.1798 0.2208
free energy = -0.242912002627E+04 energy without entropy= -0.242923125490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 40) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1085546E-02 (-0.8285554E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0256549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
5.3682 5.3682 2.4190 2.4190 1.6056 1.6056 1.5844 1.5844 1.0337 1.0337
0.8060 0.8060 0.8185 0.8185 0.3463 0.3841 0.7381 0.7381 0.6123 0.6123
0.6408 0.6408 0.5803 0.5803 0.4365 0.4365 0.4491 0.4491 0.4487 0.4487
0.4563 0.3324 0.3449 0.3449 0.3307 0.3307 0.1170 0.1798 0.2208
free energy = -0.242912111182E+04 energy without entropy= -0.242923189804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 41) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.4730514E-03 (-0.9898283E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0256259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
5.2610 5.2610 2.8594 2.8594 2.2075 2.2075 1.5045 1.5045 1.0937 1.0937
0.9683 0.9683 0.7601 0.7601 0.3463 0.3841 0.6716 0.6716 0.6129 0.6129
0.6603 0.6603 0.6186 0.6186 0.3307 0.3307 0.6016 0.6016 0.4602 0.4602
0.4450 0.4450 0.4488 0.4488 0.4353 0.3324 0.3449 0.3449 0.1798 0.2208
free energy = -0.242912063877E+04 energy without entropy= -0.242923174437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 42) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4949238E-03 (-0.7698382E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
5.4645 5.4645 2.5747 2.5747 1.5354 1.6017 1.6017 1.5424 1.5424 1.0612
1.0612 0.9261 0.9261 0.7724 0.7724 0.3463 0.3841 0.7385 0.7385 0.6129
0.6129 0.6482 0.6482 0.5908 0.5908 0.6131 0.6131 0.4454 0.4454 0.4421
0.4421 0.4497 0.4497 0.3324 0.3449 0.3449 0.4221 0.3307 0.3307 0.1798
0.2208
free energy = -0.242912113369E+04 energy without entropy= -0.242923265907E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 43) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1001394E-03 (-0.6500030E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
5.2453 5.2453 4.3178 4.3178 2.0844 2.0844 1.5193 1.5193 1.1299 1.1299
1.0498 1.0498 0.3463 0.3841 0.8195 0.8195 0.7457 0.7457 0.7826 0.7826
0.6118 0.6118 0.3307 0.3307 0.6056 0.6056 0.6190 0.6190 0.6453 0.6453
0.4434 0.4434 0.4413 0.4413 0.4503 0.4503 0.3324 0.3449 0.3449 0.4162
0.1798 0.2208
free energy = -0.242912123383E+04 energy without entropy= -0.242923172405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 44) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) : 0.5127325E-03 (-0.5088262E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0250660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
5.3110 5.3110 4.6280 4.6280 2.0669 2.0669 1.5049 1.5049 1.1295 1.1295
1.0664 1.0664 0.3463 0.3841 0.8339 0.8339 0.7507 0.7507 0.7835 0.7835
0.6117 0.6117 0.3307 0.3307 0.6068 0.6068 0.6217 0.6217 0.6394 0.6394
0.4442 0.4442 0.4415 0.4415 0.4502 0.4502 0.3324 0.3449 0.3449 0.4177
0.2208 0.1798 0.1667
free energy = -0.242912072110E+04 energy without entropy= -0.242923298674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 45) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.6428529E-03 (-0.7535747E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
5.2858 5.2858 4.5942 4.5942 2.0639 2.0639 1.5027 1.5027 1.1275 1.1275
1.0605 1.0605 0.8276 0.8276 0.7475 0.7475 0.3463 0.3841 0.7814 0.7814
0.6118 0.6118 0.3307 0.3307 0.6039 0.6039 0.6263 0.6263 0.6372 0.6372
0.4443 0.4443 0.4415 0.4415 0.4502 0.4502 0.3449 0.3449 0.3324 0.4184
0.1544 0.1798 0.2380 0.2208
free energy = -0.242912007825E+04 energy without entropy= -0.242923298862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 46) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4654196E-04 (-0.1163777E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0242119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
6.8181 6.8181 3.3403 3.3403 2.1528 2.1528 2.3148 2.3148 1.2437 1.2437
1.0907 0.7979 0.7979 0.8846 0.8846 0.7291 0.7291 0.4049 0.4049 0.6446
0.6446 0.2529 0.2529 0.6307 0.6307 0.5257 0.5257 0.0218 0.0715 0.0715
0.4086 0.4086 0.4831 0.4831 0.2608 0.2608 0.1453 0.2186 0.3816 0.3816
free energy = -0.242912003170E+04 energy without entropy= -0.242923310771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 47) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.3599285E-02 (-0.1103929E-01)
number of electron 1276.0000574 magnetization
augmentation part 63.0230633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
6.8931 6.8931 3.1648 3.1648 2.1500 2.1500 2.3057 2.3057 1.2286 1.2286
1.1046 0.8120 0.8120 0.5239 0.5239 0.8427 0.8427 0.7342 0.7342 0.6633
0.6633 0.2343 0.2343 0.6497 0.6497 0.5921 0.5406 0.5406 0.1084 0.1084
0.0230 0.3917 0.3917 0.1447 0.3233 0.3233 0.4633 0.4633 0.2563 0.3626
0.3626
free energy = -0.242912363099E+04 energy without entropy= -0.242922224843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 48) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.3964996E-02 (-0.1106858E-02)
number of electron 1276.0000574 magnetization
augmentation part 63.0221708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
6.9550 6.9550 3.1892 3.1892 2.2185 2.2185 2.3488 2.3488 1.2516 1.2516
0.7108 0.7108 1.0711 0.6910 0.6910 0.7383 0.7383 0.8439 0.8439 0.2764
0.2764 0.6640 0.6640 0.5990 0.5990 0.6098 0.6098 0.3565 0.3565 0.0227
0.1022 0.1022 0.5672 0.1459 0.1459 0.4218 0.4218 0.4638 0.4638 0.3847
0.3348 0.3348
free energy = -0.242911966599E+04 energy without entropy= -0.242923184091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 49) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.3503541E-03 (-0.6208416E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0180755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
6.9950 6.9950 3.2931 3.2931 2.2236 2.2236 2.2754 2.2754 1.2428 1.2428
0.8839 0.8839 1.0276 0.6695 0.6695 0.7610 0.7610 0.8421 0.8421 0.6589
0.6589 0.2701 0.2701 0.6002 0.6002 0.6139 0.6139 0.3386 0.3386 0.4159
0.4159 0.0220 0.1250 0.1250 0.4769 0.4769 0.5011 0.4172 0.3689 0.2559
0.2559 0.1371 0.1765
free energy = -0.242911931564E+04 energy without entropy= -0.242923374051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 50) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.3801474E-03 (-0.9720788E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0186374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
6.9025 6.9025 3.3790 3.3790 2.2622 2.2622 2.2638 2.2638 1.2483 1.2483
0.9309 0.9309 1.0863 0.7370 0.7370 0.7771 0.7771 0.8131 0.8131 0.2820
0.2820 0.6596 0.6596 0.3533 0.3533 0.6274 0.6274 0.5754 0.5754 0.0226
0.1148 0.1148 0.3987 0.3987 0.1307 0.1651 0.3895 0.3895 0.5181 0.4665
0.4665 0.3904 0.3378 0.3378
free energy = -0.242911893549E+04 energy without entropy= -0.242923477103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 51) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1879874E-02 (-0.1777752E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0189630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
3.0185 3.0185 1.8937 1.8937 1.7114 1.7114 1.7411 1.7411 0.9720 0.9720
1.5484 1.5484 0.9623 0.9623 0.6957 0.6957 0.7838 0.7838 0.3188 0.3188
0.7816 0.4078 0.4078 0.4817 0.4817 0.5651 0.5651 0.0240 0.5672 0.5672
0.4950 0.4535 0.4535 0.1246 0.1246 0.0711 0.3950 0.2962 0.2962 0.1782
free energy = -0.242912081536E+04 energy without entropy= -0.242923082851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 52) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.5820825E-03 ( 0.2488093E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0188812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
3.0174 3.0174 1.7882 1.7882 1.7403 1.7403 1.7217 1.7217 1.0342 1.0342
1.5784 1.5784 0.9508 0.9508 0.7858 0.7858 0.6645 0.6645 0.3319 0.3319
0.5158 0.5158 0.7712 0.5559 0.5559 0.4802 0.4802 0.5913 0.5913 0.0194
0.0194 0.1054 0.1054 0.5062 0.4538 0.4538 0.3816 0.2956 0.2956 0.1549
0.2223
free energy = -0.242912023328E+04 energy without entropy= -0.242924864585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 53) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.7162684E-03 (-0.7660024E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0176430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
3.0560 3.0560 1.8664 1.8664 1.3350 1.3350 1.4631 1.4631 1.7031 1.7031
1.5849 1.5849 0.9447 0.9447 0.8199 0.8199 0.3375 0.3375 0.6623 0.6623
0.7727 0.4743 0.4743 0.5607 0.5607 0.5887 0.5887 0.4622 0.4622 0.0365
0.0336 0.0336 0.0964 0.0964 0.5116 0.4585 0.4585 0.1089 0.3791 0.3049
0.3049 0.2123
free energy = -0.242912094955E+04 energy without entropy= -0.242924950123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 54) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6948108E-03 (-0.8009562E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0178268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
2.7835 2.7835 2.0147 2.0147 1.5788 1.5788 1.7586 1.7586 1.5625 1.5625
1.6128 1.6128 1.0109 1.0109 0.8251 0.8251 0.3326 0.3326 0.6440 0.6440
0.1144 0.4766 0.4766 0.7714 0.0385 0.0385 0.0415 0.1171 0.1171 0.5481
0.5481 0.4490 0.4490 0.5376 0.5376 0.5690 0.5690 0.5146 0.1926 0.3112
0.3112 0.3741 0.3423
free energy = -0.242912164436E+04 energy without entropy= -0.242924803000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 55) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.9506062E-03 (-0.1579595E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0179528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
3.2424 2.6324 2.6324 1.7489 1.7489 2.1315 1.8043 1.8043 1.6798 1.6798
1.2933 1.2933 1.1510 1.1510 0.7659 0.7659 0.3138 0.3138 0.6178 0.6178
0.5038 0.5038 0.7898 0.5724 0.5724 0.1556 0.1556 0.0360 0.0449 0.0449
0.4616 0.4616 0.5173 0.5173 0.5511 0.5511 0.1832 0.1832 0.5146 0.2158
0.2956 0.2956 0.3842 0.3842
free energy = -0.242912259497E+04 energy without entropy= -0.242924397938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 56) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.3521187E-02 (-0.5954786E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0181042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
4.7879 2.4857 2.4857 1.7042 1.7042 1.6977 1.6977 1.7488 1.3641 1.3641
1.4902 1.1595 0.9055 0.9055 0.4712 0.4712 0.5412 0.5412 0.6630 0.6630
0.5659 0.5659 0.4163 0.4163 0.2084 0.2084 0.1335 0.1335 0.5826 0.5309
0.3843 0.3843 0.0116 0.0116 0.1103 0.1103 0.2650 0.2650 0.3768 0.3254
free energy = -0.242912611615E+04 energy without entropy= -0.242923498097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 57) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) : 0.1172060E-01 (-0.3323954E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0176251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
4.0692 2.8349 1.9184 1.9184 1.8643 1.8643 1.7167 1.7167 1.5651 1.5651
1.0192 1.0192 0.4343 0.9227 0.5373 0.5373 0.2425 0.2425 0.7428 0.7428
0.5695 0.5695 0.4437 0.4437 0.5643 0.5643 0.6176 0.6176 0.2625 0.2625
0.0495 0.0495 0.0004 0.0999 0.0999 0.4985 0.4180 0.4180 0.2150 0.2821
0.3711
free energy = -0.242911439556E+04 energy without entropy= -0.242926998452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 58) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.4746189E-02 (-0.1985896E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0171480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
2.8249 2.8249 2.3651 2.3651 1.7698 1.7698 1.8862 1.5530 1.5530 1.6110
0.7471 0.9818 0.9818 0.9857 0.9857 0.5926 0.5926 0.5996 0.5996 0.5919
0.5919 0.6247 0.5751 0.5168 0.5168 0.3931 0.3931 0.4573 0.4573 0.2595
0.2595 0.0884 0.0884 0.0978 0.0978 0.0002 0.3786 0.0937 0.2321 0.2321
0.2484 0.2169
free energy = -0.242911914174E+04 energy without entropy= -0.242924502101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 59) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1099346E-02 (-0.2387304E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0178905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
1.8584 2.5710 2.5296 2.5296 2.4073 2.4073 1.4455 1.4455 1.6814 1.6814
1.2387 1.2387 0.8289 0.8289 0.9610 0.5397 0.5397 0.2439 0.2439 0.7789
0.5371 0.5371 0.5605 0.5605 0.4052 0.4052 0.5628 0.5628 0.6083 0.6083
0.5736 0.2406 0.2406 0.0592 0.0592 0.0017 0.1087 0.1087 0.2134 0.2850
0.3906 0.3906 0.4096
free energy = -0.242912024109E+04 energy without entropy= -0.242922918364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 60) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2796588E-03 (-0.8302487E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0195975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
2.6508 2.8370 2.8370 2.4735 2.4735 2.3272 1.3418 1.3418 1.4310 1.4310
1.5470 1.5470 0.7755 0.7755 0.8776 0.8776 0.4963 0.4963 0.6153 0.6153
0.1997 0.1997 0.3885 0.3885 0.5788 0.5788 0.0626 0.0626 0.0000 0.3696
0.3696 0.6047 0.6047 0.4891 0.4891 0.5662 0.1576 0.1576 0.1163 0.3885
0.3885 0.2182 0.2888 0.4211
free energy = -0.242911996143E+04 energy without entropy= -0.242922715183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 61) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.2096737E-02 (-0.1297626E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0200748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
5.4353 2.6602 2.1991 2.0518 1.2577 1.2577 1.5929 1.5929 1.4867 1.2532
1.2532 1.0285 1.0285 0.8425 0.8425 0.5311 0.5311 0.5830 0.5830 0.5952
0.5952 0.5981 0.3990 0.3990 0.5558 0.4745 0.4745 0.4039 0.4039 0.0711
0.0656 0.0656 0.0363 0.0363 0.1404 0.1404 0.4377 0.2817 0.2817 0.2249
free energy = -0.242911786469E+04 energy without entropy= -0.242923042413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 62) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.5350321E-02 (-0.3543477E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0220961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
5.4309 2.6624 2.1723 2.0751 1.1923 1.1923 1.6092 1.6092 1.3808 1.2728
1.2728 0.9568 0.9568 1.0273 0.4952 0.4952 0.7606 0.7606 0.5680 0.5680
0.5572 0.5572 0.6210 0.4977 0.4977 0.5141 0.4225 0.4225 0.0716 0.0716
0.0608 0.1198 0.1198 0.0131 0.0528 0.4230 0.4230 0.1839 0.1839 0.2649
0.2649
free energy = -0.242912321502E+04 energy without entropy= -0.242921808567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 63) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.4954522E-03 (-0.4947640E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0222606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
5.6333 2.6230 2.1538 2.0336 1.6285 1.6285 1.2307 1.2307 1.4453 1.4453
1.1157 1.1157 0.9099 0.9099 0.5178 0.5178 0.7631 0.7631 0.5121 0.5121
0.5911 0.5911 0.5866 0.5866 0.4594 0.4594 0.4314 0.4314 0.1102 0.1102
0.4368 0.0651 0.1890 0.1890 0.0297 0.0297 0.1178 0.1178 0.3413 0.2820
0.2820 0.2382
free energy = -0.242912371047E+04 energy without entropy= -0.242921871091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 64) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7193941E-03 (-0.7173619E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0221562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
5.1702 2.6405 2.3935 2.0700 1.1107 1.1107 1.7924 1.7924 1.4679 1.4679
1.3801 1.3801 0.8141 0.8141 0.8633 0.8633 0.5097 0.5097 0.5862 0.5862
0.6609 0.6609 0.4929 0.4929 0.6355 0.5633 0.4808 0.4808 0.4451 0.4451
0.1055 0.1055 0.0675 0.0324 0.0324 0.1740 0.1740 0.1010 0.1252 0.4070
0.4070 0.2742 0.3376
free energy = -0.242912442986E+04 energy without entropy= -0.242921840954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 65) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.3831138E-02 (-0.7443806E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0222340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
6.4223 2.6500 2.3970 2.0848 1.9101 1.9101 0.8242 1.0723 1.0723 1.4828
1.4828 1.3828 1.3828 1.0045 1.0045 0.7135 0.7135 0.2000 0.6449 0.6449
0.3727 0.3727 0.6213 0.6213 0.1072 0.1072 0.4393 0.4393 0.3291 0.3291
0.0415 0.0335 0.0335 0.1055 0.1055 0.6358 0.4583 0.4583 0.5311 0.2409
0.2778 0.3717 0.4204 0.4204
free energy = -0.242912826100E+04 energy without entropy= -0.242921729900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 66) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.6034664E-03 (-0.9377543E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0225482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
4.2002 3.1410 2.3914 2.3914 1.1778 2.0220 1.3002 1.3002 1.4681 1.4681
1.1729 1.1729 1.0675 1.0675 0.6508 0.6508 0.7088 0.7088 0.6857 0.6857
0.4485 0.4485 0.4953 0.4953 0.3168 0.3168 0.4443 0.4382 0.3572 0.3572
0.0728 0.0728 0.1539 0.1539 0.0159 0.0159 0.0520 0.0520 0.1358 0.1307
free energy = -0.242912765753E+04 energy without entropy= -0.242921750576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 67) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) : 0.4521370E-03 (-0.3809072E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0229005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
3.5223 2.8849 2.4030 2.4030 1.2537 2.0494 1.7472 1.2426 1.2426 1.3318
1.3318 1.1284 1.1284 1.0575 1.0575 0.4239 0.4239 0.6803 0.6803 0.6577
0.6577 0.4568 0.4568 0.4090 0.4090 0.5510 0.4926 0.4926 0.4497 0.3361
0.3361 0.2525 0.2525 0.0311 0.0311 0.0313 0.0313 0.0921 0.0921 0.0592
0.0592
free energy = -0.242912720540E+04 energy without entropy= -0.242921810439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 68) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) : 0.4352762E-02 (-0.8421127E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0228933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
3.5964 3.5964 2.3725 2.3725 1.2384 2.0481 1.5393 1.5393 1.7883 1.4618
1.1222 1.1222 1.2982 1.1293 1.1293 0.7257 0.7257 0.6095 0.6095 0.7225
0.7225 0.4388 0.4388 0.5364 0.4976 0.4976 0.3413 0.3413 0.4375 0.3966
0.3966 0.3519 0.0800 0.0800 0.1689 0.1689 0.0227 0.0227 0.0563 0.0563
0.1349 0.1349
free energy = -0.242912285263E+04 energy without entropy= -0.242922009804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 69) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.1246471E-01 (-0.4191276E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0230616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
3.8873 3.8873 2.3779 2.3779 1.2855 1.9248 1.9248 1.6539 1.6539 1.5316
1.1259 1.1259 1.3034 1.1379 1.1379 0.6282 0.6282 0.7534 0.7534 0.6762
0.6762 0.4323 0.4323 0.3790 0.3790 0.5474 0.5474 0.5143 0.5143 0.0835
0.0835 0.2952 0.2952 0.1846 0.1846 0.0219 0.0219 0.0532 0.0532 0.1358
0.1358 0.4324 0.3743
free energy = -0.242911038792E+04 energy without entropy= -0.242923806635E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 70) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.7005553E-02 (-0.1704419E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0249164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
3.8575 3.8575 1.9831 2.3747 2.3747 1.6811 1.6811 1.8834 1.8834 1.5234
1.0166 1.0166 1.3233 1.1192 1.1192 0.6160 0.6160 0.6962 0.6962 0.6883
0.6883 0.4270 0.4270 0.1498 0.1498 0.3233 0.3233 0.5918 0.5918 0.5142
0.5142 0.4933 0.4288 0.2993 0.2993 0.2466 0.0747 0.1119 0.1119 0.0168
0.0168 0.0679 0.0679 0.1133
free energy = -0.242910338237E+04 energy without entropy= -0.242925279642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 71) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2655963E-02 (-0.7195652E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0247445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
3.9858 3.3696 2.3373 2.0048 2.0048 2.1278 2.1278 0.7778 1.4488 1.2936
1.2936 0.7427 0.7427 0.3249 0.9229 0.7761 0.7761 0.5648 0.5648 0.7327
0.6448 0.4490 0.4490 0.2920 0.2920 0.0770 0.0555 0.0348 0.0348 0.0240
0.1720 0.1720 0.1362 0.2180 0.2180 0.3083 0.3083 0.4821 0.4821 0.4412
free energy = -0.242910603833E+04 energy without entropy= -0.242924943939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 72) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1461779E-01 (-0.8300755E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0249148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
3.5135 3.5135 2.0897 2.0897 2.1620 2.1361 2.1361 0.7510 1.3459 1.3459
0.6331 1.1167 0.6938 0.6938 0.7631 0.7631 0.8202 0.8202 0.4735 0.4735
0.6822 0.6822 0.6737 0.5664 0.3297 0.3297 0.0836 0.0482 0.0353 0.0353
0.0239 0.1702 0.1702 0.3799 0.3799 0.1249 0.2376 0.2376 0.2727 0.3902
0.3713
free energy = -0.242912065612E+04 energy without entropy= -0.242922098660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 73) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.7724570E-02 (-0.1905747E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0242796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
3.2494 3.2494 2.1842 2.1669 2.1669 2.0043 2.0043 0.8470 0.8470 1.3853
1.3853 1.0085 0.8897 0.8897 0.6714 0.6714 0.4948 0.4948 0.8742 0.6764
0.6764 0.7392 0.6283 0.6283 0.3961 0.3961 0.3130 0.3130 0.1039 0.2062
0.2062 0.0480 0.0332 0.0332 0.0112 0.1430 0.1430 0.1229 0.4861 0.4017
0.2935 0.2848
free energy = -0.242912838069E+04 energy without entropy= -0.242921645212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 74) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4671081E-02 (-0.9557673E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0235552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
3.2377 3.2377 2.1903 2.1903 2.1559 2.0050 2.0050 0.7206 0.7206 1.3531
1.3531 1.0932 1.0932 0.7474 0.7474 0.8870 0.8870 0.4928 0.4928 0.7435
0.6509 0.6509 0.6379 0.6379 0.2728 0.2728 0.3498 0.3498 0.3844 0.3844
0.4863 0.4202 0.0894 0.0492 0.0393 0.0393 0.1576 0.1576 0.0209 0.1096
0.1096 0.2852 0.2852
free energy = -0.242913305178E+04 energy without entropy= -0.242921820851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 75) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2449461E-02 (-0.8248521E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
3.2122 3.2122 2.1954 2.1954 2.1355 2.0290 2.0290 0.6691 0.6691 1.3332
1.3332 1.2149 1.2149 0.8139 0.8139 0.8849 0.8849 0.7406 0.4903 0.4903
0.6618 0.6618 0.6245 0.6245 0.3759 0.3759 0.3754 0.3754 0.4966 0.3851
0.3851 0.4187 0.0852 0.0455 0.0410 0.0410 0.1778 0.1778 0.0321 0.0976
0.0976 0.1475 0.2829 0.2829
free energy = -0.242913550124E+04 energy without entropy= -0.242921944446E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 76) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.3601784E-02 (-0.6074931E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0235075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
3.1970 3.1970 2.2990 2.0600 2.0600 1.9276 1.4036 1.4036 1.0904 1.0904
0.3794 0.3794 0.8638 0.7999 0.7999 0.7139 0.7139 0.5039 0.5039 0.6421
0.6421 0.5853 0.5853 0.5681 0.3623 0.3623 0.2512 0.2512 0.3973 0.3973
0.3464 0.2028 0.2028 0.1334 0.1334 0.0234 0.0059 0.0393 0.0393 0.0365
free energy = -0.242913910302E+04 energy without entropy= -0.242922173712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 77) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.4877286E-02 (-0.9116462E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
5.4031 2.9521 2.4138 2.2480 2.2480 2.0525 1.5258 1.5258 1.0013 1.0013
0.4228 0.4228 0.9602 0.7581 0.7581 0.7864 0.7864 0.4722 0.4722 0.5295
0.5295 0.5968 0.5968 0.5555 0.4539 0.4539 0.4558 0.3617 0.3617 0.3207
0.2449 0.2449 0.0225 0.0078 0.0090 0.0360 0.0646 0.1343 0.1343 0.1836
0.1836
free energy = -0.242913422574E+04 energy without entropy= -0.242921881527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 78) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.1151729E-02 (-0.5208316E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
4.4344 2.5646 2.5646 2.3952 2.3952 2.2469 1.5617 1.5617 0.9961 0.9961
0.4302 0.4302 0.9827 0.7621 0.7621 0.8243 0.8243 0.4751 0.4751 0.5417
0.5417 0.6242 0.6242 0.5345 0.3900 0.3900 0.4429 0.4429 0.4409 0.3007
0.3007 0.2409 0.2409 0.2001 0.2001 0.1259 0.1259 0.0231 0.0057 0.0250
0.0250 0.0490
free energy = -0.242913307401E+04 energy without entropy= -0.242921827213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 79) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.5598518E-02 (-0.8810617E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0240130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
5.8280 2.4831 2.4831 2.5723 2.3721 2.2132 1.5801 1.5801 0.5372 0.5372
1.0863 0.9470 0.9470 0.7328 0.7328 0.8988 0.8988 0.5564 0.5564 0.4590
0.4590 0.6421 0.6421 0.4636 0.4636 0.4766 0.4766 0.5140 0.5140 0.0230
0.0068 0.0273 0.0273 0.0559 0.1318 0.1318 0.1964 0.1964 0.2043 0.2043
0.2782 0.4884 0.4144
free energy = -0.242912747549E+04 energy without entropy= -0.242921725171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 80) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) : 0.6788877E-02 (-0.4336845E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
5.2431 2.5099 2.5099 2.6124 2.4730 2.0436 1.6215 1.6215 1.2009 0.8537
0.8537 0.5624 0.5624 0.9552 0.9552 0.9409 0.9409 0.7259 0.7259 0.5334
0.5334 0.4487 0.4487 0.5742 0.5742 0.4274 0.4274 0.4987 0.4353 0.4353
0.4408 0.4024 0.2717 0.2123 0.2123 0.1302 0.1302 0.2059 0.2059 0.0167
0.0167 0.0119 0.0319 0.0535
free energy = -0.242912068661E+04 energy without entropy= -0.242922070938E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 81) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.9979495E-02 (-0.6307885E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
6.6659 3.6837 2.4568 2.1297 2.1297 2.1875 1.6307 1.0996 1.0996 1.0269
1.0269 0.5193 0.5193 0.6836 0.6836 0.8309 0.5954 0.5954 0.4284 0.4284
0.5504 0.5504 0.6369 0.5498 0.5498 0.4121 0.4121 0.3321 0.3321 0.2410
0.2410 0.1972 0.1972 0.1576 0.1576 0.0252 0.0476 0.0476 0.0305 0.0687
free energy = -0.242911070712E+04 energy without entropy= -0.242923951332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 82) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5972981E-02 (-0.7934732E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0234324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
5.9837 3.9607 2.3833 2.2513 2.2513 1.9970 1.7612 1.1787 1.1787 1.0601
0.5041 0.5041 0.7028 0.7028 0.8122 0.8122 0.7184 0.7184 0.5747 0.5747
0.7016 0.4031 0.4031 0.5448 0.5448 0.4070 0.3762 0.3762 0.3097 0.3097
0.2355 0.2355 0.1385 0.1385 0.0228 0.0494 0.0494 0.0201 0.0756 0.1732
0.1732
free energy = -0.242911668010E+04 energy without entropy= -0.242922908146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 83) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.6046359E-03 (-0.1158784E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
8.4251 3.7114 2.3989 2.1859 2.1859 2.1037 1.5439 1.5439 1.1687 1.0422
0.5028 0.5028 0.7085 0.7085 0.8402 0.7307 0.7307 0.6489 0.6489 0.5561
0.5561 0.6069 0.6069 0.3774 0.3774 0.3473 0.3473 0.3940 0.3783 0.3783
0.1730 0.1730 0.2967 0.2240 0.2240 0.0190 0.0335 0.0335 0.0318 0.1358
0.1358 0.0784
free energy = -0.242911728473E+04 energy without entropy= -0.242922827286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 84) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.2381344E-02 (-0.2434019E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
7.6618 3.7694 2.3594 2.0890 2.0890 2.0461 2.0461 1.6102 1.0756 1.0756
0.8381 0.8381 0.7989 0.7989 0.4770 0.4770 0.7554 0.6762 0.6762 0.6035
0.6035 0.5040 0.5040 0.3982 0.3982 0.4409 0.4409 0.3772 0.3772 0.3326
0.3326 0.2160 0.2160 0.2397 0.2397 0.0270 0.0151 0.0496 0.0496 0.0999
0.0999 0.2147 0.1646
free energy = -0.242911490339E+04 energy without entropy= -0.242923326744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 85) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1273067E-03 (-0.2537378E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
7.6049 3.7538 2.3706 2.2760 2.2760 2.1544 1.6523 1.6523 1.0640 1.0640
0.8856 0.8856 0.5713 0.5713 0.8161 0.8161 0.7444 0.6544 0.6544 0.6114
0.6114 0.4777 0.4777 0.4028 0.4028 0.4801 0.4801 0.4465 0.3720 0.3720
0.3467 0.3467 0.2417 0.2417 0.2466 0.2466 0.0243 0.0749 0.0749 0.0326
0.0351 0.1233 0.1233 0.1706
free energy = -0.242911503070E+04 energy without entropy= -0.242923302504E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 86) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) : 0.6861159E-03 ( 0.1831709E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
11.6645 2.3629 2.3629 2.6203 2.2377 1.8524 1.8524 1.9145 1.0926 1.0926
1.0345 0.3959 0.8044 0.8044 0.5463 0.5463 0.6711 0.6711 0.3779 0.3779
0.4544 0.4544 0.6339 0.6339 0.5570 0.4726 0.4726 0.3757 0.3757 0.2854
0.2854 0.2898 0.0842 0.0842 0.0245 0.1580 0.0972 0.0972 0.0275 0.0398
free energy = -0.242911434458E+04 energy without entropy= -0.242923426507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 87) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.1110758E-02 (-0.1318297E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
9.4321 2.9643 2.5242 2.5242 2.2004 1.9043 1.9043 1.9531 0.8125 1.0624
1.0624 0.8796 0.8796 0.9950 0.9950 0.5822 0.5822 0.6525 0.6525 0.4047
0.4047 0.6036 0.6036 0.5222 0.5222 0.3050 0.3050 0.4548 0.3362 0.3362
0.3502 0.3502 0.2660 0.0214 0.0214 0.0003 0.0305 0.1221 0.1221 0.1195
0.0751
free energy = -0.242911323382E+04 energy without entropy= -0.242923723717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 88) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.2885753E-02 ( 0.1341738E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
7.6176 3.5186 2.4400 2.4400 2.2171 2.0241 2.0241 1.8910 1.0606 1.1743
1.1743 0.8711 0.8711 0.9758 0.9758 0.5675 0.5675 0.6376 0.6376 0.4849
0.4849 0.6167 0.6167 0.5160 0.5160 0.3583 0.3583 0.4364 0.3986 0.3986
0.0922 0.2840 0.2171 0.2171 0.0233 0.1248 0.1248 0.0903 0.0153 0.0453
0.0453 0.2175
free energy = -0.242911034807E+04 energy without entropy= -0.242924342748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 89) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1213502E-02 (-0.8574813E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
7.0891 3.5397 2.4370 2.4370 2.2076 2.0564 2.0564 1.8815 1.1986 1.1729
1.1729 0.9904 0.9904 0.8280 0.8280 0.5646 0.5646 0.6685 0.6685 0.5171
0.5171 0.6456 0.6456 0.5052 0.5052 0.3825 0.3825 0.4379 0.3931 0.3931
0.2792 0.2792 0.2935 0.1050 0.1050 0.2037 0.2037 0.0218 0.1152 0.1152
0.0249 0.0249 0.0832
free energy = -0.242910913457E+04 energy without entropy= -0.242924628310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 90) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.6080748E-03 (-0.1770108E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
6.2159 3.5931 2.4370 2.4370 2.2060 2.0596 2.0596 1.8750 1.0212 1.0212
1.1931 1.1931 0.9991 0.9991 0.8519 0.8519 0.5116 0.5116 0.5649 0.5649
0.6455 0.6455 0.6700 0.6700 0.4499 0.4499 0.5129 0.5129 0.5079 0.4326
0.2493 0.2493 0.3553 0.2805 0.2805 0.2750 0.0196 0.1254 0.1254 0.0842
0.0842 0.0267 0.0267 0.0695
free energy = -0.242910974264E+04 energy without entropy= -0.242924504599E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 91) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1322191E-02 (-0.6148175E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
3.0003 2.4443 2.4443 2.4193 2.4193 2.1822 1.7093 1.7093 1.7148 1.7148
1.4901 0.7228 1.1199 0.9533 0.9533 0.7859 0.7859 0.8381 0.6057 0.6057
0.4630 0.4630 0.3114 0.3114 0.5427 0.4630 0.4238 0.4238 0.3791 0.3791
0.2701 0.1800 0.1800 0.2223 0.0104 0.0104 0.0233 0.0739 0.0739 0.0837
free energy = -0.242911106483E+04 energy without entropy= -0.242924159476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 92) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.1345322E-01 (-0.1223033E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0242052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
3.6946 2.4110 2.4110 2.3229 2.2326 2.2326 1.7466 1.7466 1.7418 1.7418
1.4524 0.7415 0.9353 0.9353 0.8183 0.8183 0.9700 0.9358 0.5028 0.5028
0.5661 0.5661 0.3177 0.3177 0.6089 0.4942 0.4480 0.4480 0.3706 0.3706
0.3071 0.3071 0.2726 0.1759 0.1759 0.1245 0.0094 0.0094 0.0670 0.0230
0.0504
free energy = -0.242912451805E+04 energy without entropy= -0.242921673905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 93) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5838512E-02 (-0.1975098E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0244917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
3.7249 2.3989 2.3989 2.3670 2.1572 2.1572 1.7429 1.7429 1.9378 1.9378
0.7130 1.4448 1.0766 0.8552 0.8552 0.9287 0.9287 0.8732 0.5464 0.5464
0.5762 0.5762 0.6124 0.5657 0.5657 0.3146 0.3146 0.4410 0.4410 0.3290
0.3290 0.3560 0.3282 0.2315 0.1623 0.1623 0.0100 0.0073 0.1125 0.0221
0.0605 0.0605
free energy = -0.242913035656E+04 energy without entropy= -0.242921768467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 94) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.7822636E-03 (-0.2796636E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
3.4295 2.4466 2.4466 2.2659 2.2659 1.8166 1.8166 1.9965 1.9965 2.0394
0.7151 1.3962 1.0788 0.9660 0.9660 0.7723 0.7723 0.8589 0.8589 0.8668
0.7216 0.4938 0.4938 0.3360 0.3360 0.5386 0.5386 0.4791 0.4411 0.4411
0.3646 0.3646 0.3210 0.3000 0.1973 0.1973 0.0099 0.0064 0.0258 0.0428
0.0701 0.1481 0.1162
free energy = -0.242912957430E+04 energy without entropy= -0.242921818725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 95) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) : 0.2773571E-03 (-0.1658216E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
3.2625 2.4971 2.4971 1.8742 1.8742 2.2444 2.2444 2.0518 2.0518 0.8187
1.6391 1.3842 1.0788 1.0788 1.1016 1.1016 0.7323 0.7323 0.8249 0.8249
0.7324 0.6539 0.6539 0.5397 0.5397 0.3301 0.3301 0.4958 0.4958 0.3741
0.3741 0.2899 0.2899 0.3534 0.3534 0.3003 0.1385 0.1385 0.1556 0.0094
0.0094 0.0751 0.0310 0.0310
free energy = -0.242912929694E+04 energy without entropy= -0.242921891091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 96) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.6232773E-03 (-0.2196808E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0247858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
2.0988 2.5353 2.5172 2.2141 2.2141 1.8550 1.8550 2.0277 1.9101 1.3836
1.3836 1.5230 1.3171 0.4595 0.4595 0.7669 0.7669 0.8716 0.7895 0.7895
0.5617 0.5617 0.4369 0.4369 0.5740 0.4316 0.4316 0.3236 0.3236 0.3821
0.3493 0.3493 0.3195 0.1304 0.1304 0.1626 0.0101 0.0077 0.0372 0.0810
free energy = -0.242912992022E+04 energy without entropy= -0.242921948730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 97) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.2309512E-02 (-0.2016792E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0246140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
2.2996 2.5383 2.5171 2.2957 2.2957 1.8478 1.8478 2.0721 1.9438 1.2846
1.2846 1.5464 1.2971 0.5730 0.5730 0.8217 0.8217 0.7360 0.7360 0.5460
0.5460 0.7482 0.5405 0.5405 0.4206 0.4206 0.1205 0.1205 0.0065 0.0168
0.0384 0.0898 0.1567 0.5176 0.3816 0.3816 0.4531 0.3425 0.3425 0.3487
0.3487
free energy = -0.242912761070E+04 energy without entropy= -0.242922039266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 98) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.2466623E-02 (-0.4536439E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
2.2073 2.5203 2.5203 2.3207 2.3207 1.0494 1.9303 1.9303 1.6734 1.6734
1.7115 1.2843 1.2843 1.2637 0.8872 0.8872 0.8581 0.8581 0.2354 0.8301
0.8301 0.7784 0.5285 0.5285 0.4447 0.4447 0.5208 0.5208 0.3671 0.3671
0.5318 0.1291 0.1291 0.0047 0.0134 0.0349 0.0808 0.1581 0.3285 0.3285
0.3788 0.3788
free energy = -0.242912514408E+04 energy without entropy= -0.242922048334E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 99) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1382353E-02 (-0.7148606E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0241337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
3.1471 2.5686 2.4578 2.4578 2.1870 2.0063 2.0063 0.8933 1.6245 1.6245
1.7475 1.2086 1.2086 1.4294 1.1838 1.1838 0.2016 0.7775 0.7775 0.8366
0.8366 0.7635 0.4445 0.4445 0.6249 0.6249 0.5528 0.5528 0.4615 0.4615
0.1316 0.1316 0.0054 0.0157 0.0371 0.0920 0.4200 0.4200 0.1691 0.3003
0.3003 0.2999 0.2999
free energy = -0.242912376173E+04 energy without entropy= -0.242922043314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 100) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1263701E-03 (-0.4424605E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0237558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
3.8750 2.5601 2.5601 2.4289 2.2170 2.2170 1.8277 1.6646 1.6646 1.5055
1.5055 1.1287 1.1287 0.6791 1.1358 1.1358 0.9437 0.9437 0.7346 0.7346
0.1882 0.7377 0.5220 0.5220 0.6166 0.6166 0.6152 0.6152 0.4543 0.4543
0.5534 0.2048 0.2048 0.0052 0.0234 0.0234 0.1231 0.1231 0.1009 0.1693
0.3456 0.3456 0.3916 0.3916
free energy = -0.242912388810E+04 energy without entropy= -0.242921973606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 101) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4421365E-03 (-0.9978687E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
1.3652 2.5633 2.5633 2.2137 2.2137 2.1866 1.8967 1.8967 1.9750 1.6755
0.7035 0.7035 1.0089 1.0089 0.7854 0.7854 0.5745 0.5745 0.8370 0.7650
0.7291 0.7291 0.5976 0.5976 0.1030 0.1030 0.0380 0.2435 0.2435 0.5450
0.5450 0.0154 0.0368 0.0816 0.5116 0.5116 0.1824 0.3598 0.3598 0.3350
free energy = -0.242912433023E+04 energy without entropy= -0.242921934378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 102) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.1971395E-01 ( 0.3698350E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0232981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
2.9344 1.5151 2.1745 2.1745 2.1669 2.1669 2.2023 1.8147 1.8147 1.8016
0.8614 0.8614 1.1131 1.0683 1.0683 0.7597 0.7597 0.7765 0.7765 0.5095
0.5095 0.3560 0.3560 0.6749 0.6021 0.6021 0.5625 0.5625 0.0439 0.0640
0.0640 0.0363 0.0363 0.0205 0.5074 0.5074 0.1869 0.4600 0.3258 0.3448
0.3448
free energy = -0.242910461629E+04 energy without entropy= -0.242924996430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 103) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2507300E-02 (-0.1131026E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0223970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
2.1304 2.1304 2.6678 2.1601 2.1601 2.2247 2.0835 2.0835 1.7217 1.7217
1.7501 1.4330 1.0259 0.8659 0.8659 0.8022 0.8022 0.5450 0.5450 0.4125
0.4125 0.6890 0.6890 0.7031 0.7031 0.5500 0.5500 0.0899 0.4213 0.4213
0.4938 0.4938 0.0892 0.0892 0.0028 0.0134 0.0134 0.0664 0.1663 0.4601
0.3420 0.3420
free energy = -0.242910712359E+04 energy without entropy= -0.242924921025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 104) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.5212234E-05 (-0.4937880E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0221809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
1.7743 1.7743 2.6381 2.2093 2.2093 2.0707 2.0707 2.0869 1.7522 1.7522
1.7590 1.4973 0.9304 0.8876 0.8876 0.8029 0.8029 0.4252 0.4252 0.7417
0.7417 0.4963 0.4963 0.6837 0.6837 0.5306 0.5306 0.4542 0.4542 0.4752
0.4752 0.4499 0.3255 0.3255 0.0849 0.0833 0.0833 0.1841 0.0046 0.0105
0.0675 0.0675 0.0696
free energy = -0.242910711838E+04 energy without entropy= -0.242924935370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 105) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4818222E-03 (-0.5875026E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0221821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
2.2116 2.2116 2.6532 2.1802 2.1802 2.2677 2.1766 2.1766 1.8644 1.6858
1.6858 1.5560 0.8354 0.8354 0.7944 0.7944 0.8946 0.8946 0.7721 0.7721
0.7962 0.1311 0.5540 0.5540 0.6435 0.6435 0.4560 0.4560 0.5414 0.5414
0.0288 0.0051 0.0105 0.0282 0.1055 0.1055 0.1062 0.2725 0.2725 0.1754
0.4169 0.4169 0.4539 0.4539
free energy = -0.242910663655E+04 energy without entropy= -0.242925029048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 106) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2234388E-02 ( 0.6233155E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0221995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
3.3469 1.7874 1.7874 2.0760 2.0760 2.1159 2.1054 2.1054 1.6287 1.6287
1.3157 1.1987 1.1987 1.1135 1.1135 0.5943 0.5943 0.7473 0.7473 0.7788
0.7788 0.5131 0.5131 0.4224 0.4224 0.5949 0.5949 0.4295 0.4295 0.4733
0.0532 0.0002 0.0141 0.0488 0.0673 0.1177 0.2944 0.2944 0.2396 0.2801
free energy = -0.242910887094E+04 energy without entropy= -0.242924553647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 107) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.5827753E-02 (-0.9028861E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0220926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
4.4927 2.1773 2.1917 2.1917 2.0146 1.8740 1.8740 1.4366 1.4366 1.5532
1.5532 1.2480 1.2480 0.7260 0.7260 1.0033 1.0033 0.8109 0.8109 0.8507
0.8507 0.5098 0.5098 0.4097 0.4097 0.4497 0.4497 0.5890 0.5482 0.5482
0.4738 0.0540 0.0046 0.0046 0.0421 0.0676 0.1622 0.1622 0.2387 0.3211
0.3120
free energy = -0.242911469869E+04 energy without entropy= -0.242923108445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 108) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2589408E-02 (-0.2714944E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0215136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
5.5767 1.9465 1.9465 2.0843 2.0843 2.0666 2.0666 1.6524 1.6524 1.4846
1.4846 1.2554 1.2554 1.1948 0.9081 0.9081 0.8983 0.8504 0.8504 0.7443
0.7443 0.5103 0.5103 0.4150 0.4150 0.6002 0.6002 0.0562 0.4656 0.4656
0.0003 0.0209 0.0209 0.0749 0.1905 0.1905 0.4739 0.3956 0.3956 0.2897
0.2897 0.2462
free energy = -0.242911728810E+04 energy without entropy= -0.242922594675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 109) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1519642E-02 (-0.1080771E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0211940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
6.2157 2.0141 2.0141 2.0930 2.0930 2.0899 2.0899 1.7104 1.7104 1.3602
1.3602 1.3904 1.3685 0.8981 0.8981 1.0328 0.8698 0.8698 0.7895 0.7895
0.7793 0.7793 0.5234 0.5234 0.3669 0.3669 0.4991 0.4991 0.5662 0.0646
0.0153 0.0153 0.0327 0.0327 0.1331 0.1732 0.1732 0.4322 0.4322 0.4770
0.2762 0.2762 0.3732
free energy = -0.242911880774E+04 energy without entropy= -0.242922350555E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 110) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2688878E-04 (-0.2827265E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0211113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
6.1944 1.9850 1.9850 2.1370 2.1370 2.0529 2.0529 1.6734 1.6734 1.3335
1.3335 1.3626 1.3626 0.9080 0.9080 1.0841 0.8773 0.8773 0.7886 0.7886
0.7345 0.7345 0.5203 0.5203 0.1016 0.3758 0.3758 0.5142 0.5142 0.5796
0.3979 0.3979 0.0362 0.0006 0.0260 0.0260 0.0950 0.1612 0.1612 0.1678
0.3145 0.3145 0.4113 0.4685
free energy = -0.242911878086E+04 energy without entropy= -0.242922369088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 111) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5537910E-04 (-0.5992423E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0211890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
6.0901 1.9273 1.9273 2.2863 2.2863 2.2501 2.2501 1.7061 1.7061 1.6533
1.2513 1.2513 1.2792 0.7436 0.7436 0.8689 0.8689 0.8135 0.6956 0.6956
0.5673 0.5673 0.5435 0.5435 0.3041 0.3041 0.0846 0.3376 0.3376 0.1394
0.1394 0.0107 0.0300 0.0300 0.1127 0.1127 0.4633 0.3528 0.3528 0.2473
free energy = -0.242911883623E+04 energy without entropy= -0.242922339690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 112) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) : 0.4794694E-03 (-0.9030398E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0210711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
4.9272 2.3207 2.3207 2.2589 2.2589 1.3322 1.3322 1.7605 1.7605 1.7478
1.5064 1.5064 1.1908 1.1908 1.3396 1.0847 0.7927 0.7927 0.6686 0.6686
0.7001 0.6082 0.6082 0.4778 0.3880 0.3880 0.4010 0.4010 0.3059 0.3059
0.0880 0.2506 0.2506 0.0186 0.0186 0.1364 0.1364 0.0236 0.0731 0.2768
0.2768
free energy = -0.242911835676E+04 energy without entropy= -0.242922398288E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 113) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5972407E-03 (-0.7282240E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0213221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
5.2710 2.4491 2.2852 2.2852 2.2859 1.7981 1.7981 1.8024 1.3509 1.3509
1.4434 1.4434 1.1834 1.1834 1.2853 1.1407 0.8008 0.8008 0.6851 0.6851
0.7512 0.6031 0.6031 0.4759 0.0812 0.0812 0.3054 0.3054 0.4006 0.4006
0.3788 0.3788 0.1655 0.1655 0.2839 0.2839 0.0111 0.0487 0.0487 0.1248
0.1248 0.2928
free energy = -0.242911895401E+04 energy without entropy= -0.242922290695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 114) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1679288E-02 (-0.1252714E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0212087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
2.8101 2.8101 2.1216 2.1216 2.2676 2.2676 2.4287 2.3196 1.8461 1.4193
1.4193 1.2890 1.2890 1.2823 1.0843 1.0843 1.1371 0.8419 0.7383 0.7383
0.6228 0.6228 0.6146 0.6146 0.4000 0.4000 0.2955 0.2955 0.3663 0.3663
0.0978 0.0978 0.0027 0.0286 0.0286 0.1357 0.1357 0.0893 0.4759 0.3816
0.3816 0.3637 0.2872
free energy = -0.242912063329E+04 energy without entropy= -0.242922044164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 115) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.1958973E-02 (-0.1332983E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0212187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
2.8707 2.8707 2.3745 2.3745 2.4760 2.3012 2.2413 2.2413 1.7591 1.4979
1.4073 1.4073 1.4680 1.4680 1.0832 1.0832 1.0803 0.8670 0.7494 0.7494
0.6677 0.6677 0.5599 0.5599 0.4342 0.4342 0.6095 0.3088 0.3088 0.3186
0.3186 0.0446 0.0446 0.0111 0.0528 0.0528 0.1142 0.1142 0.1805 0.4368
0.3937 0.3937 0.3352 0.3677
free energy = -0.242911867432E+04 energy without entropy= -0.242922347300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 116) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) : 0.2531989E-02 (-0.5069330E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0215184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.9853 2.9853 2.6894 2.1968 2.1968 2.2856 2.2310 1.5057 1.5057 1.1682
1.1682 1.3054 1.3054 1.0885 1.0885 0.9453 0.9453 0.9726 0.3714 0.3714
0.5928 0.5928 0.4411 0.4411 0.6521 0.6521 0.5243 0.5243 0.4144 0.4144
0.3710 0.2817 0.2817 0.0446 0.0229 0.0229 0.0544 0.0544 0.1344 0.1344
free energy = -0.242911614233E+04 energy without entropy= -0.242922834916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 117) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.5855285E-02 (-0.5951972E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0218449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.9575 2.9575 2.7179 2.2243 2.2243 2.2845 2.1698 1.5265 1.5265 1.4832
1.1589 1.1589 1.2802 1.2802 1.2212 0.9738 0.4677 0.4677 0.5703 0.5703
0.7288 0.7288 0.7471 0.5907 0.5907 0.6159 0.6159 0.4552 0.4552 0.3926
0.3926 0.2954 0.2954 0.2683 0.0283 0.0337 0.0337 0.0514 0.0514 0.1244
0.1244
free energy = -0.242911028705E+04 energy without entropy= -0.242923936713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 118) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1564739E-02 (-0.3185059E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0224329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
3.6262 3.6262 2.7168 2.2826 2.1872 2.1872 2.0522 1.6002 1.6002 1.4347
1.4006 1.4006 1.1897 1.1897 0.8108 0.8108 0.9540 0.8737 0.8737 0.8131
0.6983 0.6983 0.4221 0.4221 0.6030 0.6030 0.6308 0.4933 0.4933 0.3695
0.3695 0.3024 0.3024 0.2354 0.2354 0.0289 0.0529 0.0529 0.0316 0.0316
0.1001 0.1001
free energy = -0.242911185179E+04 energy without entropy= -0.242923681823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 119) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6934196E-03 (-0.3508411E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
3.7457 3.7457 2.7064 2.2363 2.1499 2.1499 2.1192 1.6295 1.6295 1.2632
1.2632 1.4058 1.4058 1.4047 1.0752 0.8834 0.8834 0.8908 0.8908 0.7259
0.7052 0.7052 0.6046 0.6046 0.4400 0.4400 0.5150 0.5150 0.3415 0.3415
0.0587 0.0233 0.0233 0.0691 0.0691 0.0544 0.1109 0.2500 0.2500 0.3729
0.3729 0.3298 0.4459
free energy = -0.242911254520E+04 energy without entropy= -0.242923520600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 120) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.2550612E-03 (-0.2085479E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
3.8959 3.8959 2.8459 2.2434 2.2030 2.2030 2.0601 1.7886 1.5212 1.5212
1.4681 1.4681 1.2299 1.2299 1.2458 1.0664 0.9078 0.9078 0.6706 0.6706
0.7665 0.7665 0.6971 0.6971 0.5036 0.5036 0.6681 0.3373 0.3373 0.4579
0.4579 0.0255 0.0407 0.0407 0.0388 0.0388 0.1167 0.1167 0.2085 0.2085
0.3664 0.3664 0.3540 0.3540
free energy = -0.242911280027E+04 energy without entropy= -0.242923431592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 121) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.3104893E-02 (-0.2975107E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
3.9627 3.9627 2.5360 2.2100 2.2100 1.7212 1.7212 1.9321 1.7634 1.4681
1.4681 1.2854 1.0759 1.0759 1.0049 1.0049 1.0018 0.8659 0.6572 0.6572
0.5097 0.5097 0.6070 0.5184 0.5184 0.5273 0.4593 0.3638 0.3638 0.1251
0.1251 0.3137 0.2307 0.2307 0.1393 0.1393 0.0044 0.0060 0.0720 0.0720
free energy = -0.242911590516E+04 energy without entropy= -0.242923008050E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 122) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.7033736E-02 (-0.1483627E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
3.3635 3.3635 2.9137 2.2065 2.1009 2.1009 1.7827 1.7827 1.5878 1.5878
1.4210 1.4210 1.2520 1.0270 1.0270 0.9444 0.7805 0.7805 0.6790 0.6790
0.4865 0.4865 0.6580 0.6580 0.5382 0.5382 0.5309 0.4741 0.4741 0.3547
0.3547 0.1275 0.1275 0.2924 0.0030 0.0058 0.1346 0.1346 0.0929 0.0929
0.1214
free energy = -0.242912293889E+04 energy without entropy= -0.242922186132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 123) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.5711520E-02 (-0.2019884E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0249535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
3.2217 3.2217 2.9320 2.2041 2.1462 2.1462 1.8620 1.4982 1.4982 1.6701
1.4266 1.4266 1.0707 1.0707 1.1515 1.1515 0.7974 0.7974 0.7976 0.7976
0.5237 0.5237 0.6968 0.6968 0.5391 0.5391 0.4462 0.4462 0.5312 0.1616
0.1616 0.4185 0.4185 0.0591 0.0591 0.0054 0.0051 0.0576 0.0943 0.2768
0.2768 0.2986
free energy = -0.242911722738E+04 energy without entropy= -0.242922993690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 124) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.4597609E-03 (-0.1469156E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0253588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
2.8374 2.8374 2.9652 2.3091 2.1105 2.1105 1.5503 1.5503 1.6563 1.6563
1.6543 1.6543 1.2353 1.2353 1.0054 1.0054 0.7526 0.7526 0.5857 0.5857
0.8097 0.8097 0.7126 0.7126 0.5636 0.5636 0.3988 0.3988 0.5260 0.4109
0.4109 0.1379 0.1379 0.0628 0.0628 0.0123 0.0015 0.0227 0.0971 0.2284
0.2284 0.3557 0.3557
free energy = -0.242911676761E+04 energy without entropy= -0.242923078326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 125) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.5766515E-03 (-0.1270632E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0253748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
2.8992 2.8992 3.0060 2.2873 2.0769 2.0769 2.0902 1.6488 1.6488 1.5364
1.5364 1.5166 1.2235 1.2235 0.9918 0.9918 0.7402 0.7402 0.5995 0.5995
0.8198 0.8198 0.7996 0.6971 0.3973 0.3973 0.5308 0.5308 0.5421 0.4240
0.4240 0.1687 0.1687 0.0613 0.0613 0.0041 0.0041 0.0652 0.0794 0.3560
0.3560 0.1661 0.2456 0.2456
free energy = -0.242911619096E+04 energy without entropy= -0.242923130791E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 126) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.2719389E-03 (-0.2484121E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0254711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
2.6131 2.6131 2.5799 2.0400 1.7754 1.7754 1.5723 1.5723 0.9326 0.9326
1.3150 1.3150 1.3737 1.3737 0.9712 0.9712 0.8708 0.8708 0.9230 0.3608
0.3608 0.7644 0.7644 0.5719 0.5719 0.7459 0.0878 0.0878 0.0280 0.0066
0.0098 0.4499 0.3894 0.3894 0.3159 0.3159 0.1687 0.1687 0.3113 0.1762
free energy = -0.242911646290E+04 energy without entropy= -0.242923105985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 127) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7096029E-02 (-0.6424409E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
2.6134 2.6134 2.5902 0.8857 1.6760 1.6760 2.0399 1.8980 1.8980 1.1218
1.1218 1.4378 1.3349 1.0413 1.0413 1.1160 0.5981 0.5981 0.7977 0.7977
0.6259 0.6259 0.8411 0.7160 0.7160 0.7634 0.1961 0.1961 0.0863 0.0863
0.0191 0.0025 0.3937 0.3937 0.0629 0.1368 0.4079 0.4079 0.2925 0.2925
0.2859
free energy = -0.242912355893E+04 energy without entropy= -0.242922079744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 128) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4139737E-03 (-0.3322890E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0246115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
2.5985 2.5985 2.5585 2.1453 1.9205 1.9205 1.6658 1.6658 0.6280 0.9953
0.9953 1.4215 1.4215 1.1259 1.1259 0.6833 0.6833 1.0136 1.0136 0.7726
0.7726 0.8266 0.5838 0.5838 0.7058 0.7058 0.4496 0.4496 0.1223 0.1223
0.1393 0.1393 0.0226 0.0106 0.0004 0.0730 0.1746 0.3493 0.3493 0.2853
0.2853 0.3968
free energy = -0.242912397290E+04 energy without entropy= -0.242922125650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 129) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.1115513E-02 (-0.1034405E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0244910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
2.5994 2.5994 2.5796 1.8335 1.8335 2.0271 1.5155 1.5155 1.8460 1.8460
0.7578 1.4342 1.4342 1.1418 1.1418 1.0675 1.0675 0.7588 0.7588 0.8278
0.7397 0.7397 0.5335 0.5335 0.7287 0.7287 0.2525 0.2525 0.2038 0.2038
0.0856 0.0856 0.0077 0.0007 0.0295 0.5272 0.1813 0.3901 0.3901 0.3496
0.3496 0.3141 0.3639
free energy = -0.242912508842E+04 energy without entropy= -0.242922065814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 130) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1347193E-02 (-0.1203861E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0246868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
2.6504 2.6504 2.6333 1.5519 1.5519 2.0375 2.0375 1.5532 1.5532 1.7196
1.7196 1.1340 1.1340 1.3109 1.0551 1.0551 1.1243 1.1243 0.3656 0.6999
0.6999 0.9057 0.7418 0.7418 0.7655 0.7655 0.5137 0.5137 0.1585 0.1585
0.0984 0.0984 0.0236 0.0027 0.0027 0.5268 0.5268 0.3687 0.3687 0.1663
0.2620 0.2620 0.3002 0.3530
free energy = -0.242912643561E+04 energy without entropy= -0.242921949488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 131) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.3636375E-02 (-0.2255246E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
2.1150 2.1150 2.5293 2.5293 2.5851 2.0733 2.0077 2.0077 1.5404 1.5404
1.5221 1.5221 0.6585 1.3882 1.0568 0.8644 0.8644 0.6643 0.6643 0.7253
0.7253 0.7345 0.6495 0.5030 0.5030 0.3564 0.3564 0.4772 0.4154 0.4154
0.2729 0.2729 0.2105 0.2105 0.0840 0.1236 0.1236 0.0141 0.0016 0.0016
free energy = -0.242912279924E+04 energy without entropy= -0.242922059655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 132) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.8221026E-03 (-0.4787240E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
2.1540 2.1540 2.5378 2.5378 2.6252 2.0588 2.0588 1.9778 1.5601 1.5601
0.6961 1.5488 1.5488 1.3180 1.0804 1.0804 0.7138 0.7138 0.8749 0.8749
0.7543 0.7543 0.6258 0.5166 0.5166 0.4423 0.4423 0.1241 0.4713 0.4713
0.1014 0.1014 0.2414 0.2414 0.4237 0.2875 0.2875 0.2109 0.0093 0.0014
0.0014
free energy = -0.242912362134E+04 energy without entropy= -0.242921871235E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 133) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5199703E-03 (-0.4270629E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
2.3556 2.3556 2.6298 2.5177 2.5177 0.9554 2.1935 1.9861 1.9861 1.4501
1.4501 1.5374 1.5374 1.3117 1.0961 1.0961 0.7082 0.7082 0.7879 0.7879
0.8437 0.8437 0.3810 0.3810 0.4529 0.4529 0.6255 0.5420 0.5420 0.4752
0.4752 0.4274 0.2820 0.2820 0.1841 0.1841 0.0888 0.0888 0.0597 0.0005
0.0039 0.0039
free energy = -0.242912414131E+04 energy without entropy= -0.242921853427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 134) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3818290E-03 (-0.4687490E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
2.3281 2.3281 2.6381 2.5399 2.5399 2.2810 0.8821 1.9593 1.9593 1.4241
1.4241 1.5513 1.5513 1.3142 1.0910 1.0910 0.7113 0.7113 0.8508 0.8508
0.7735 0.7735 0.5233 0.5233 0.5679 0.5679 0.4627 0.4627 0.6239 0.1605
0.4982 0.4982 0.1816 0.1816 0.1056 0.1056 0.0111 0.0015 0.0015 0.1953
0.4179 0.3148 0.3148
free energy = -0.242912452314E+04 energy without entropy= -0.242921844657E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 135) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.5765502E-03 (-0.2800630E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0237263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
3.2642 3.2642 2.6108 2.4718 2.4718 1.2459 2.2737 1.9349 1.9349 1.4655
1.4655 1.5831 1.5831 1.2387 1.1816 1.1816 0.6969 0.6969 0.7397 0.7397
0.9263 0.9263 0.6822 0.6822 0.6681 0.6681 0.5149 0.5149 0.4539 0.4539
0.1041 0.1041 0.2418 0.2418 0.0244 0.0244 0.0015 0.0015 0.6220 0.5368
0.2839 0.2839 0.2340 0.3974
free energy = -0.242912509969E+04 energy without entropy= -0.242921812629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 136) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4910259E-03 (-0.7399318E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0236511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
3.0588 3.0588 2.7183 2.3203 2.3203 2.2791 1.0787 2.0158 1.8943 1.5678
1.5678 1.1793 1.1793 1.1570 1.1570 0.7894 0.7894 0.8965 0.6769 0.6769
0.6831 0.6831 0.6382 0.6382 0.4140 0.4140 0.4803 0.4803 0.5728 0.4184
0.4184 0.1447 0.1447 0.0579 0.0579 0.0023 0.0006 0.1372 0.2193 0.1845
free energy = -0.242912559071E+04 energy without entropy= -0.242921795919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 137) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.9660450E-03 (-0.1695556E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0236596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
2.8773 2.8773 2.6641 2.3554 2.3554 2.3074 2.3074 2.0920 1.7198 1.7198
0.4674 1.2326 1.2326 0.8369 0.8369 1.0777 1.0777 0.9819 0.9819 0.8229
0.6307 0.6307 0.7093 0.7093 0.4191 0.4191 0.6628 0.4918 0.4918 0.4306
0.4306 0.3751 0.1493 0.1493 0.0633 0.2193 0.1269 0.1269 0.0084 0.0065
0.0008
free energy = -0.242912462467E+04 energy without entropy= -0.242921915020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 138) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1226169E-03 (-0.1933191E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
2.8465 2.8465 2.7017 2.4942 2.3135 2.3135 2.2406 2.0866 1.7453 1.7453
1.2146 1.2146 1.1011 1.1011 0.9514 0.9514 0.7949 0.7949 0.8345 0.2983
0.2983 0.7127 0.7127 0.6154 0.6154 0.6489 0.3579 0.3579 0.4652 0.4652
0.4379 0.4379 0.1261 0.1365 0.1365 0.3820 0.2170 0.1759 0.1759 0.0015
0.0015 0.0055
free energy = -0.242912450205E+04 energy without entropy= -0.242921938985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 139) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.9497395E-05 (-0.1223585E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0239310 magnetization
free energy = -0.242912449255E+04 energy without entropy= -0.242921940352E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4094 2 -89.2374 3 -87.7661 4 -88.6609 5 -89.0057
6 -89.3112 7 -89.3113 8 -88.9174 9 -88.1681 10 -88.9342
11 -88.7614 12 -87.5084 13 -88.5907 14 -88.5584 15 -87.9872
16 -88.4446 17 -89.3080 18 -88.3517 19 -89.4636 20 -89.0986
21 -87.3142 22 -88.6794 23 -87.7798 24 -88.5116 25 -88.9998
26 -88.1900 27 -88.5861 28 -88.0885 29 -88.7466 30 -88.1161
31 -88.1705 32 -88.6651 33 -88.5659 34 -87.9006 35 -87.7133
36 -87.9324 37 -88.5082 38 -88.2747 39 -88.1966 40 -88.3571
41 -88.0705 42 -88.0931 43 -88.7267 44 -89.0719 45 -89.3595
46 -88.6501 47 -87.9140 48 -88.4290 49 -87.9511 50 -88.7780
51 -88.3718 52 -89.2147 53 -88.9927 54 -87.3875 55 -89.0600
56 -88.2795 57 -88.9599 58 -88.4775 59 -88.6930 60 -88.2017
61 -89.2075 62 -88.9608 63 -88.8763 64 -89.1123 65 -89.4206
66 -88.5551 67 -88.6117 68 -88.7571 69 -87.8745 70 -75.1400
71 -75.5983 72 -75.3087 73 -75.0882 74 -75.1754 75 -74.8902
76 -75.1735 77 -75.4800 78 -74.9845 79 -75.3948 80 -75.0158
81 -74.6968 82 -74.7472 83 -75.2001 84 -75.4661 85 -74.9330
86 -75.0432 87 -74.8229 88 -75.1961 89 -75.3332 90 -75.3127
91 -75.0528 92 -75.7423 93 -75.3150 94 -74.9693 95 -75.1076
96 -75.3872 97 -74.3624 98 -75.0131 99 -75.0328 100 -75.4452
101 -75.2467 102 -74.6928 103 -74.7042 104 -75.2419 105 -75.2712
106 -75.3397 107 -74.9445 108 -75.1754 109 -74.9608 110 -75.4583
111 -75.0878 112 -74.7324 113 -74.7506 114 -74.3894 115 -75.1996
116 -74.5407 117 -75.4404 118 -74.9557 119 -74.7360 120 -74.8064
121 -74.7590 122 -75.1739 123 -74.9145 124 -75.5761 125 -74.3145
126 -75.1295 127 -75.0512 128 -74.7499 129 -75.3064 130 -74.9518
131 -74.7634 132 -75.2942 133 -75.0322 134 -75.1166 135 -74.8107
136 -74.7458 137 -74.9181 138 -74.9189 139 -75.1111 140 -75.1017
141 -75.0426 142 -75.3954 143 -75.2039 144 -74.3056 145 -74.9289
146 -75.2386 147 -75.2286 148 -75.2049 149 -75.2472 150 -74.4978
151 -75.0854 152 -75.0777 153 -75.0305 154 -75.0887 155 -74.9999
156 -75.1428 157 -74.5111 158 -75.1742 159 -75.2249 160 -75.1075
161 -75.1223 162 -75.4292 163 -75.3156 164 -75.0664 165 -75.2512
166 -74.9659 167 -74.6985 168 -74.9222 169 -74.5693 170 -74.5016
171 -75.3226 172 -52.3239 173 -52.7906 174 -52.6903 175 -52.6613
176 -52.3176 177 -52.2327 178 -52.3407 179 -52.2256 180 -52.0922
181 -52.7250 182 -52.6785 183 -52.6511 184 -52.6556 185 -52.4529
186 -52.3384 187 -52.3406 188 -52.4507 189 -52.1410 190 -52.3648
191 -52.2584 192 -52.0110 193 -52.5695 194 -52.5673 195 -52.2512
196 -52.3997 197 -52.3995 198 -54.0369 199 -52.4183 200 -52.2760
201 -55.8517 202 -52.2976 203 -52.3018 204 -52.2200 205 -52.3265
206 -53.9437 207 -52.3241 208 -52.6394 209 -52.4807 210 -52.0494
211 -52.1182 212 -51.8312 213 -52.4209 214 -51.7894 215 -52.2254
216 -52.5507 217 -35.5534 218 -34.8681 219 -34.7607 220 -35.3460
221 -35.0065 222 -34.6518 223 -35.2329 224 -35.1706 225 -35.2553
226 -34.9843 227 -35.2513 228 -35.1370 229 -39.5926 230 -38.0703
231 -39.3387 232 -38.4119 233 -38.2491 234 -38.8415 235 -38.8889
236 -37.8867 237 -38.2538 238 -39.3451 239 -38.3374 240 -39.3554
241 -34.7743 242 -35.8274 243 -34.7801 244 -35.2289 245 -34.9504
246 -35.4303 247 -35.3175 248 -39.7782 249 -34.9471 250 -35.1611
251 -34.9885 252 -34.7389 253 -34.6257 254 -34.9245 255 -34.9235
256 -35.0845 257 -38.8337 258 -35.1242 259 -35.1227 260 -34.9419
261 -34.3375 262 -36.1665 263 -36.5567 264 -36.4492 265 -36.2386
266 -36.0399 267 -36.6892 268 -36.4857 269 -36.4761 270 -36.3275
271 -36.1141 272 -36.0525 273 -36.1226 274 -36.1667 275 -36.3436
276 -36.3388 277 -36.1634 278 -37.0994 279 -36.1328 280 -36.1434
281 -36.1516 282 -35.9171 283 -35.6589 284 -35.6173 285 -36.2549
286 -36.4309 287 -36.1048 288 -36.6002 289 -36.4333 290 -36.1655
291 -35.9863 292 -36.7855 293 -36.5615 294 -36.4139 295 -36.2974
296 -36.1316 297 -35.9905 298 -36.1240 299 -36.0628 300 -36.3965
301 -36.2075 302 -36.2178 303 -36.9652 304 -36.1183 305 -36.0410
306 -36.0860 307 -35.8972 308 -35.7238 309 -35.6010 310 -35.9851
311 -36.2702 312 -36.2599 313 -36.5613 314 -36.4146 315 -36.2468
316 -35.9685 317 -36.5303 318 -36.5819 319 -36.4959 320 -36.3400
321 -36.2703 322 -35.9369 323 -36.2719 324 -36.0869 325 -36.4072
326 -36.2267 327 -36.0150 328 -36.1755 329 -36.2299 330 -36.1359
331 -36.0617 332 -35.8140 333 -35.7707 334 -36.0253 335 -36.3740
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351 -36.3257 352 -35.9251 353 -39.4264 354 -36.0647 355 -36.8212
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366 -35.8045 367 -36.6639 368 -36.1671 369 -36.0844 370 -36.2526
371 -36.1647 372 -36.1177 373 -36.2409 374 -36.6155 375 -36.6008
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381 -34.7331 382 -36.2359 383 -35.3857 384 -36.3320 385 -34.9286
386 -36.3805 387 -35.0844 388 -35.8517 389 -36.3234 390 -38.6034
391 -39.2648 392 -36.3618 393 -38.7355 394 -39.2733 395 -36.3518
396 -36.3546 397 -34.8911 398 -36.2520 399 -35.3076 400 -36.0791
401 -34.6050 402 -36.1425 403 -34.7528 404 -36.1582 405 -34.6634
406 -36.1540 407 -36.1135 408 -35.2647 409 -35.5852 410 -38.8349
411 -35.2050 412 -38.6881 413 -35.5758 414 -39.2930 415 -34.8966
416 -38.6967 417 -35.2014 418 -38.6050 419 -34.6319 420 -39.0758
421 -35.0169 422 -39.3265 423 -34.4626 424 -38.2433
E-fermi : -0.6523 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6041 2.00000
3 -20.5003 2.00000
4 -20.4402 2.00000
5 -20.3895 2.00000
6 -20.3582 2.00000
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131 -11.4211 2.00000
132 -11.3952 2.00000
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135 -11.3169 2.00000
136 -11.2670 2.00000
137 -11.2177 2.00000
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139 -11.1976 2.00000
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148 -10.1775 2.00000
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150 -9.8919 2.00000
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152 -9.7094 2.00000
153 -9.5891 2.00000
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155 -9.5174 2.00000
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158 -9.3634 2.00000
159 -9.2358 2.00000
160 -9.1829 2.00000
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166 -8.8681 2.00000
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170 -8.7343 2.00000
171 -8.6314 2.00000
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175 -8.4508 2.00000
176 -8.4375 2.00000
177 -8.4218 2.00000
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181 -8.2217 2.00000
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184 -8.1201 2.00000
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186 -8.0563 2.00000
187 -8.0083 2.00000
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189 -7.9186 2.00000
190 -7.8925 2.00000
191 -7.8730 2.00000
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194 -7.7781 2.00000
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196 -7.7447 2.00000
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199 -7.6850 2.00000
200 -7.6241 2.00000
201 -7.5937 2.00000
202 -7.5653 2.00000
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204 -7.4876 2.00000
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206 -7.4004 2.00000
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210 -7.2936 2.00000
211 -7.2409 2.00000
212 -7.1823 2.00000
213 -7.1679 2.00000
214 -7.1243 2.00000
215 -7.1136 2.00000
216 -7.0707 2.00000
217 -7.0500 2.00000
218 -7.0103 2.00000
219 -6.9688 2.00000
220 -6.9408 2.00000
221 -6.9275 2.00000
222 -6.8807 2.00000
223 -6.8665 2.00000
224 -6.8231 2.00000
225 -6.8163 2.00000
226 -6.7862 2.00000
227 -6.7467 2.00000
228 -6.7317 2.00000
229 -6.6922 2.00000
230 -6.6669 2.00000
231 -6.6570 2.00000
232 -6.6484 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75602 -9192.55971 -8239.62761 -593.24568 -252.44573 -628.33145
Hartree 10533.51863 10753.29387 11577.18530 -381.81301 -141.97194 -554.85962
E(xc) -5347.60609 -5348.31147 -5348.46331 -0.27283 -0.92151 -0.31002
Local -17255.64632-17432.70202-19238.06564 962.58476 336.50540 1185.01958
n-local -909.16474 -911.01519 -914.86124 -4.30363 3.80384 -2.50344
augment 346.28188 347.02144 349.66850 1.18254 2.09960 0.98368
Kinetic 20561.73147 20560.01181 20580.48874 17.62909 49.67637 -6.08431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0268087 -27.6468941 -37.0608767 1.7612489 -3.2539680 -6.0855773
in kB -7.5667252 -9.4973563 -12.7312800 0.6050303 -1.1178143 -2.0905385
external PRESSURE = -9.9317872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.619E+02 -.333E+02 0.505E+02 -.640E+02 0.327E+02 -.552E+02 0.215E+01 0.543E+00 0.460E+01 -.122E+00 0.435E-01 0.595E-01
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-----------------------------------------------------------------------------------------------
0.127E+03 0.836E+02 0.168E+02 0.231E-11 -.142E-12 -.197E-11 -.126E+03 -.835E+02 -.170E+02 -.144E+01 -.858E-01 0.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.055635 -0.028348 -0.013386
3.83292 1.28107 7.95567 0.016931 -0.005223 0.004441
1.11262 4.07389 1.93561 0.000952 0.044201 -0.123219
4.31993 5.42593 5.02790 0.020468 0.018463 0.002307
0.85223 1.43849 8.63806 -0.015053 0.018377 0.020558
2.92065 1.27658 15.01515 -0.010843 -0.015940 0.005834
0.12237 3.15142 11.11160 -0.036707 0.023459 0.033580
2.89346 3.40098 12.69643 -0.018788 0.009676 0.001649
0.96677 6.21011 16.45968 -0.031416 0.040778 -0.046352
4.50328 7.31264 7.52990 0.001410 0.027980 -0.010303
1.39497 10.84162 2.37542 0.045053 0.018866 -0.029227
4.36757 9.95367 2.62605 0.073951 0.028610 0.024126
1.68924 6.49663 8.04308 0.024269 0.018073 0.007135
3.53340 5.55555 14.79668 0.008045 0.013255 0.002231
0.33126 12.00396 10.64712 -0.026641 -0.021011 0.029388
4.24043 10.74987 12.90165 0.000390 -0.005791 0.034553
1.65686 12.86531 16.76007 -0.030876 -0.017969 -0.021979
3.93146 14.29032 4.60514 -0.003137 -0.016364 -0.003251
1.18060 15.71498 1.43537 -0.037276 -0.046086 -0.034136
3.44070 0.21461 3.04010 -0.019368 -0.026455 -0.028054
2.22118 12.63438 8.16578 -0.009351 -0.013593 0.005198
4.26193 12.85070 15.16668 -0.008806 0.001987 0.031913
0.67254 16.10432 10.86574 -0.032188 -0.007342 0.025852
2.85906 15.24775 13.58517 -0.014635 -0.007706 0.024642
5.75460 1.06652 16.09758 -0.003720 0.000465 -0.006384
10.74193 0.17394 6.25138 0.011840 -0.028024 0.007039
8.00385 3.11762 0.31140 0.007082 0.028188 -0.033286
10.72549 4.76768 2.95084 -0.061018 0.074876 -0.068252
6.47281 0.25528 9.14875 0.014716 -0.014028 0.011457
9.42037 1.29906 13.41368 0.036403 0.003672 0.016891
8.15150 2.71605 8.21255 -0.018991 0.003252 0.016685
9.91350 5.04029 9.46397 0.001513 0.000246 0.063835
7.83043 5.00621 14.71282 0.005711 0.047933 0.016852
11.83662 4.83326 5.90576 -0.142138 0.020217 -0.053988
7.50129 7.59224 16.30936 0.018566 0.034942 0.054217
9.08006 9.75930 2.56888 -0.090251 0.038599 -0.028259
7.26414 8.12248 7.72838 -0.020146 0.007475 -0.014200
9.13793 6.05712 12.28125 0.019407 0.040648 0.063531
8.95490 10.91916 13.93218 0.036807 -0.004536 0.050877
10.31113 14.49507 16.72392 0.061185 -0.042669 -0.012293
10.73395 12.69937 8.24270 -0.001191 -0.022514 -0.016393
7.36612 14.80647 3.37751 0.021976 -0.031959 -0.015105
7.00052 12.24426 8.35141 -0.000756 0.000471 -0.005097
11.35060 11.81499 15.58957 0.042057 0.013082 0.019619
6.87396 14.27066 10.85081 0.025131 -0.018749 0.028593
9.46110 15.08637 12.35104 0.040905 -0.033324 0.028760
15.44789 0.83299 6.14342 0.008769 -0.027139 -0.012453
13.53561 4.96058 1.75132 0.047132 0.302645 -0.086976
15.71978 5.29501 4.11045 0.028911 0.069283 -0.129166
11.66894 0.95069 9.15029 0.016983 -0.026618 0.044972
13.94598 1.11522 15.03053 0.011760 -0.146877 -0.014007
12.82436 3.77768 9.60114 0.031030 -0.016220 0.108821
14.51354 4.95285 11.90815 -0.013607 0.061299 0.078806
13.15385 6.50892 15.66372 -0.037603 -0.101024 -0.047114
0.08119 7.83488 5.73328 0.026473 0.026537 0.019407
12.06463 9.05265 3.10501 -0.081309 0.035358 -0.063643
16.41211 10.72125 4.89513 -0.008451 0.017357 -0.047340
14.68789 8.74184 7.79848 0.002919 0.012558 -0.004463
14.93486 7.62596 13.18031 -0.053330 -0.022187 0.119082
12.15644 8.12194 9.37766 0.009945 0.022421 0.030118
15.04831 10.72275 12.58138 -0.029420 -0.013002 0.066472
13.10618 11.23573 1.31422 -0.018856 0.010285 -0.059564
16.26528 13.33978 6.48978 -0.007902 -0.003953 -0.025935
13.40682 13.86028 2.82345 -0.013634 -0.045506 -0.087089
16.00154 15.24176 3.95945 -0.011272 -0.033947 -0.054627
13.70811 12.35990 7.63061 -0.010955 -0.011000 0.001285
15.87990 12.47851 15.01435 -0.075475 0.078765 0.004401
12.18322 15.32133 11.05256 0.040176 0.014939 0.112440
13.83208 14.59707 15.03286 -0.157452 -0.056256 0.026120
0.14487 16.63089 0.58013 0.013993 0.016002 -0.000472
4.55662 2.69257 7.46745 0.007534 0.002198 0.000347
4.78562 6.10609 6.45334 0.000470 -0.013861 -0.007500
3.06407 6.27450 4.38238 -0.007794 -0.001732 -0.004867
2.47839 1.68555 8.76467 -0.017610 -0.001450 0.006613
0.51970 16.66878 9.30122 0.007830 0.006300 -0.001908
2.91152 2.00886 13.56329 0.005231 -0.000082 -0.008421
0.11358 2.60952 9.56291 0.010552 -0.018301 -0.022577
2.65319 4.62943 13.75228 0.006854 -0.015177 -0.023895
1.62079 3.41540 11.65728 0.006834 -0.000173 -0.005485
1.58813 1.69058 15.85969 0.025127 0.007867 0.000524
0.94371 5.55873 1.20523 0.023676 -0.045888 0.055296
2.96213 10.84944 2.75109 -0.049949 -0.007808 -0.003269
3.23349 6.92948 8.47424 -0.006866 -0.013887 0.007822
1.36737 7.16712 6.53129 -0.042268 0.018647 -0.028286
4.58977 11.47188 14.33671 -0.004344 0.003081 -0.011663
5.45166 9.71432 12.46886 0.001504 -0.000262 -0.009800
2.49292 6.25912 15.84120 -0.004971 0.005035 0.013441
1.08861 11.79215 1.08262 0.005685 0.007280 0.011575
4.21196 15.55973 3.57871 0.001113 0.007283 0.005164
1.55126 14.35705 0.63959 -0.000216 0.022778 0.019277
3.56661 0.25204 6.71737 -0.004346 -0.009507 -0.003625
2.46399 0.81665 4.25725 -0.001815 0.022164 0.017278
2.55388 16.56746 1.70967 0.023839 0.021092 0.028095
3.51157 13.85341 14.11565 0.007168 0.006004 -0.008228
2.95846 16.34365 14.81306 0.008682 0.018779 -0.008253
5.58376 13.98789 11.82897 0.000650 -0.000677 -0.011216
3.67248 15.78692 12.28213 0.009479 -0.005781 -0.011767
3.20222 12.51554 16.38853 0.002656 0.008022 -0.005188
0.77118 12.77684 15.39066 0.056387 -0.003087 0.022104
5.75383 0.13971 0.72040 0.018915 -0.000241 0.017911
6.75899 2.31862 16.36382 0.005274 -0.004292 0.007484
11.29978 4.35362 4.42721 0.054864 -0.007819 0.075156
11.97197 5.37553 2.05651 -0.026445 -0.062230 0.027315
9.41608 15.97090 6.78705 -0.009698 0.015640 0.005747
4.86642 0.56334 8.97853 0.002320 -0.001604 0.003935
6.69025 15.77023 10.27270 -0.008941 0.034040 -0.031427
9.66513 5.08029 11.07648 -0.000156 -0.007830 -0.057925
11.39921 4.41961 9.18973 -0.027120 0.007560 -0.022961
8.77240 4.12565 8.76746 -0.020369 -0.015712 -0.022599
4.24655 1.72773 15.88838 -0.005020 0.000812 -0.008156
8.46245 4.31886 16.06299 -0.013962 -0.034830 0.025092
7.29395 6.50649 15.06643 0.000425 -0.044252 -0.037886
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8.95568 12.38319 12.18756 0.006205 -0.007923 0.004420
5.65222 10.52958 7.83805 0.000792 0.004057 0.002112
8.74274 9.97127 10.32021 -0.005273 -0.005159 -0.003504
7.93572 8.49907 10.95239 -0.003022 -0.007094 -0.009594
7.93120 11.77788 14.58300 -0.009756 0.002399 -0.002261
11.33761 7.12325 12.63679 0.002843 0.008843 0.003177
4.19336 8.57367 6.82722 0.001863 -0.002259 0.011011
3.55726 8.55983 0.70406 0.013778 -0.005901 0.026822
11.70238 3.61834 6.73692 0.009209 -0.040494 0.037829
8.95800 7.16863 6.17398 -0.013989 0.009340 -0.005807
10.44859 11.79240 9.37799 0.000673 -0.001522 0.001125
9.03978 13.85325 4.81895 -0.006878 -0.004440 -0.004955
13.23066 5.32174 5.81876 0.118310 0.014813 -0.001147
7.55787 10.73474 4.26952 -0.015179 0.012805 0.002406
5.18707 10.44098 4.92849 -0.004921 -0.015414 -0.003007
4.06756 13.01071 3.87271 0.000803 0.009320 0.000032
4.43709 1.25574 2.78477 0.015901 0.014937 0.001791
3.17162 0.56031 5.86433 -0.004358 0.005167 -0.007916
14.34107 11.49482 8.66460 0.004753 0.008404 -0.015585
10.13731 8.39947 8.37479 0.003399 0.000754 -0.005582
4.92541 14.35719 5.71973 -0.003208 0.001995 -0.004664
6.16055 13.57967 6.68414 0.002307 0.002032 -0.005219
11.87770 6.89831 10.16481 0.001947 0.003654 -0.000314
13.62472 12.46220 11.83616 0.002206 -0.010641 0.023434
13.25198 11.60910 6.44316 0.002031 0.004116 0.003655
12.89575 13.56078 9.95508 0.005827 -0.001051 0.006300
0.29725 3.09106 1.16755 0.008914 0.007846 0.012317
2.42827 6.60199 5.05893 0.004249 0.008301 0.003722
1.42881 15.02849 13.28670 0.005215 0.001425 -0.004270
5.14348 13.11205 11.79278 -0.004953 -0.001667 0.008368
13.57679 14.08317 16.39762 0.017602 0.008124 -0.009360
13.20817 0.18009 12.53659 0.012177 0.008371 0.009820
-----------------------------------------------------------------------------------
total drift: 0.058662 0.017288 -0.036396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1244925540 eV
energy without entropy= -2429.2194035200 energy(sigma->0) = -2429.15612954
d Force = 0.7757505E-07[ 0.810E-07, 0.742E-07] d Energy =-0.5050083E-02 0.505E-02
d Force =-0.5635901E-04[-0.564E-04,-0.564E-04] d Ewald =-0.5636772E-04 0.871E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) : 0.3946306E-04 (-0.1437174E-06)
number of electron 1276.0000575 magnetization
augmentation part 63.0239845 magnetization
free energy = -0.242912446259E+04 energy without entropy= -0.242921949416E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7563729E-02 (-0.7379386E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0256478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
0.8591
free energy = -0.242911689886E+04 energy without entropy= -0.242922833638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.4839531E-02 (-0.1150997E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0212954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.2329 0.3135
free energy = -0.242911205933E+04 energy without entropy= -0.242923937480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.3443129E-02 (-0.4120053E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0225742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.2348 0.3145 0.0103
free energy = -0.242910861620E+04 energy without entropy= -0.242924770610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.5172462E-02 (-0.1461357E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0226662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.9796 0.3329 0.7679 0.7679
free energy = -0.242911378866E+04 energy without entropy= -0.242923685724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.2507580E-01 (-0.1801713E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0211207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8109
1.0650 1.0650 0.7977 0.7977 0.3292
free energy = -0.242913886446E+04 energy without entropy= -0.242922075696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.6246968E-03 (-0.3231033E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0214913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.0676 1.0676 0.7948 0.7948 0.3290 0.0051
free energy = -0.242913948916E+04 energy without entropy= -0.242922227199E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7011632E-04 (-0.9411852E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0212759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
1.1111 1.1111 0.7666 0.7666 0.3289 0.1280 0.1280
free energy = -0.242913941904E+04 energy without entropy= -0.242922224775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3161484E-03 (-0.2379963E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0212167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
2.1330 2.1330 0.7794 0.5490 0.5490 0.3183 0.3260 0.3260
free energy = -0.242913910289E+04 energy without entropy= -0.242922210676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.1406412E-01 (-0.4564477E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0227237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.8979 2.8979 0.9443 0.9443 0.5141 0.5141 0.3206 0.3450 0.3450
free energy = -0.242912503878E+04 energy without entropy= -0.242921944985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) : 0.1140944E-01 (-0.8446401E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0236984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
2.8105 2.8105 0.9367 0.9367 0.6964 0.5216 0.5216 0.3203 0.3453 0.3453
free energy = -0.242911362933E+04 energy without entropy= -0.242923956255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1429257E-02 (-0.1837411E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0239761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
2.9007 2.9007 0.9359 0.9359 0.5224 0.5224 0.3203 0.3230 0.3230 0.2785
0.2785
free energy = -0.242911220008E+04 energy without entropy= -0.242924459502E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1567512E-02 (-0.1070159E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
2.8939 2.8939 0.9398 0.9398 0.5222 0.5222 0.3203 0.3659 0.3659 0.3666
0.3666 0.0807
free energy = -0.242911376759E+04 energy without entropy= -0.242924770845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4313192E-03 (-0.8569634E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0246916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
2.9163 2.9163 0.8935 0.9423 0.9423 0.5213 0.5213 0.3479 0.3479 0.3203
0.2958 0.2958 0.2032
free energy = -0.242911419891E+04 energy without entropy= -0.242924826400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.7780756E-03 (-0.1111034E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0245863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
2.5231 2.5231 1.8570 1.8570 0.9041 0.9041 0.3500 0.3500 0.5223 0.5223
0.3202 0.3787 0.3002 0.3002
free energy = -0.242911342083E+04 energy without entropy= -0.242924773423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1028986E-01 (-0.4207268E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0245005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
3.5119 3.5119 2.0865 2.0865 0.8261 0.8261 0.3499 0.3499 0.5324 0.5324
0.3202 0.4395 0.4395 0.3233 0.3233
free energy = -0.242912371069E+04 energy without entropy= -0.242924251084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1196152E-01 (-0.7628338E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0249578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
3.5246 3.5246 2.1032 2.1032 0.8221 0.8221 0.3499 0.3499 0.5327 0.5327
0.3202 0.4342 0.4342 0.3244 0.3244 0.0422
free energy = -0.242913567221E+04 energy without entropy= -0.242924164518E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4084775E-04 (-0.3668110E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0252939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
3.6165 3.6165 2.0197 2.0197 0.8041 0.8041 0.3500 0.3500 0.5306 0.5306
0.4704 0.4704 0.3202 0.3196 0.3196 0.3628 0.0638
free energy = -0.242913563136E+04 energy without entropy= -0.242924194002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 19) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.8577425E-03 (-0.2387728E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0252207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
3.5730 3.5730 2.1173 2.1173 0.7942 0.7942 0.6291 0.6291 0.3499 0.3499
0.5252 0.5252 0.4943 0.4943 0.3202 0.3166 0.3166 0.0720
free energy = -0.242913477362E+04 energy without entropy= -0.242923978932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 20) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2880594E-03 (-0.1337964E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0251299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
3.5801 3.5801 2.0739 2.0739 0.6348 0.3500 0.3500 0.7944 0.7944 0.5373
0.5373 0.5226 0.5226 0.5010 0.5010 0.3202 0.3157 0.3157 0.0727
free energy = -0.242913448556E+04 energy without entropy= -0.242924002017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 21) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1802703E-03 (-0.7696863E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0251959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
3.5226 3.5226 2.0449 2.0449 1.3841 1.3841 0.3500 0.3500 0.7929 0.7929
0.5800 0.5800 0.5209 0.5209 0.5293 0.5293 0.3202 0.3162 0.3162 0.0729
free energy = -0.242913466583E+04 energy without entropy= -0.242924019554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 22) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.7692384E-03 (-0.1552620E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0252589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
3.7825 3.7825 3.4293 2.1375 2.1375 1.0926 1.0926 0.3500 0.3500 0.8083
0.8083 0.5789 0.5789 0.5528 0.5528 0.5128 0.5128 0.3202 0.3163 0.3163
0.0729
free energy = -0.242913543507E+04 energy without entropy= -0.242924197498E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 23) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.2687067E-02 (-0.3100804E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0254626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
3.7832 3.7832 3.4549 2.1369 2.1369 1.0937 1.0937 0.3500 0.3500 0.8082
0.8082 0.5790 0.5790 0.5528 0.5528 0.5128 0.5128 0.3202 0.3163 0.3163
0.0084 0.0729
free energy = -0.242913812214E+04 energy without entropy= -0.242923501023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 24) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1572365E-02 (-0.5096530E-03)
number of electron 1276.0000574 magnetization
augmentation part 63.0258513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
3.8040 3.8040 3.6426 2.1385 2.1385 1.1028 1.1028 0.3500 0.3500 0.8022
0.8022 0.5503 0.5503 0.5810 0.5810 0.5133 0.5133 0.3202 0.3163 0.3163
0.1904 0.1904 0.0729
free energy = -0.242913969450E+04 energy without entropy= -0.242923493469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 25) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.6306809E-03 (-0.1523975E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0256326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
3.8849 3.8112 3.8112 2.1410 2.1410 1.1654 1.1654 0.3500 0.3500 0.8045
0.8045 0.5965 0.5965 0.5567 0.5567 0.5146 0.5146 0.3163 0.3163 0.3202
0.3222 0.2815 0.2815 0.0729
free energy = -0.242914032518E+04 energy without entropy= -0.242923505359E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 26) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.3904430E-03 (-0.5495068E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0255962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
4.3184 3.8212 3.8212 2.1734 2.1734 1.2852 1.2852 0.7130 0.3500 0.3500
0.7853 0.7853 0.6462 0.6462 0.5463 0.5463 0.5554 0.5554 0.5085 0.5085
0.3202 0.3163 0.3163 0.2105 0.0729
free energy = -0.242914071563E+04 energy without entropy= -0.242923530942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 27) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) : 0.1660343E-02 (-0.1152413E-04)
number of electron 1276.0000574 magnetization
augmentation part 63.0256199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
5.0742 3.7931 3.7931 2.2094 2.2094 1.0110 1.3735 1.3735 0.3500 0.3500
0.7791 0.7791 0.7783 0.7783 0.5858 0.5858 0.5718 0.5718 0.5127 0.5127
0.3163 0.3163 0.3202 0.4457 0.2205 0.0729
free energy = -0.242913905528E+04 energy without entropy= -0.242923493699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 28) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.3381214E-02 (-0.1601013E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0256503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
5.4183 3.7868 3.7868 2.1800 2.1800 1.4973 1.4973 0.9320 0.9320 0.3500
0.3500 0.8868 0.8868 0.7657 0.7657 0.5842 0.5842 0.5124 0.5124 0.6104
0.6104 0.5503 0.3202 0.3163 0.3163 0.2188 0.0729
free energy = -0.242913567407E+04 energy without entropy= -0.242923729444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 29) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1371107E-02 (-0.6428392E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0253070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
5.4539 3.8144 3.8144 2.1707 2.1707 1.4785 1.4785 0.8645 0.8781 0.8781
0.6038 0.6038 0.3500 0.3500 0.7698 0.7698 0.5833 0.5833 0.5124 0.5124
0.6054 0.6054 0.5675 0.3202 0.3163 0.3163 0.2187 0.0729
free energy = -0.242913704518E+04 energy without entropy= -0.242923496243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 30) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.6794233E-03 (-0.2323235E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
5.5207 3.8054 3.8054 2.1685 2.1685 1.4825 1.4825 0.7952 0.7952 0.8749
0.8749 0.3500 0.3500 0.7696 0.7696 0.5832 0.5832 0.5123 0.5123 0.6047
0.6047 0.5686 0.3202 0.3163 0.3163 0.3483 0.3483 0.2187 0.0729
free energy = -0.242913636575E+04 energy without entropy= -0.242923631910E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3459263E-03 (-0.4124250E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0251040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
5.5461 3.7391 3.7391 2.1810 2.1810 1.2780 1.2780 1.4659 1.4659 0.8733
0.8733 0.3500 0.3500 0.8538 0.8538 0.7753 0.7753 0.5824 0.5824 0.5124
0.5124 0.5975 0.5975 0.5835 0.3163 0.3163 0.3202 0.3493 0.2187 0.0729
free energy = -0.242913671168E+04 energy without entropy= -0.242923508713E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 32) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1284179E-03 (-0.6556228E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0250566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
5.5927 3.7242 3.7242 2.1897 2.1897 1.3183 1.3183 1.4593 1.4593 0.9250
0.9250 0.3500 0.3500 0.8555 0.8555 0.7742 0.7742 0.5825 0.5825 0.5124
0.5124 0.5971 0.5971 0.5849 0.3163 0.3163 0.3202 0.3240 0.2187 0.0729
0.1234
free energy = -0.242913684010E+04 energy without entropy= -0.242923398816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 33) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.1569747E-04 (-0.3425162E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0250581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
5.5985 3.6959 3.6959 2.1979 2.1979 1.3820 1.3820 1.4202 1.4202 1.0826
1.0826 0.8701 0.8701 0.3500 0.3500 0.7735 0.7735 0.5828 0.5828 0.5124
0.5124 0.5909 0.5909 0.6028 0.3163 0.3163 0.3202 0.3271 0.3271 0.0434
0.2187 0.0729
free energy = -0.242913685579E+04 energy without entropy= -0.242923397258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 34) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) : 0.3881844E-03 (-0.3266475E-05)
number of electron 1276.0000574 magnetization
augmentation part 63.0250722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
6.0936 3.6678 3.6678 2.1806 2.1806 1.4740 1.4740 1.3643 1.3643 1.4451
1.4451 0.9050 0.9050 0.3500 0.3500 0.7716 0.7716 0.5822 0.5822 0.6050
0.6050 0.5576 0.5122 0.5122 0.5298 0.5298 0.3202 0.3163 0.3163 0.4408
0.0669 0.2187 0.0729
free energy = -0.242913646761E+04 energy without entropy= -0.242923348440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 35) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.2026678E-02 (-0.3858795E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0251352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
8.5043 2.9858 2.9858 2.7631 2.7631 1.6091 1.6091 2.0966 2.0966 1.5506
1.5506 0.9506 0.9506 0.3500 0.3500 0.7713 0.7713 0.7132 0.7132 0.3163
0.3163 0.5819 0.5819 0.5124 0.5124 0.3202 0.5938 0.5938 0.5834 0.4780
0.4780 0.0676 0.2187 0.0729
free energy = -0.242913444093E+04 energy without entropy= -0.242923451488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 36) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) : 0.4000932E-02 (-0.3446354E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0244981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
8.9764 2.9080 2.9080 2.9363 2.9363 2.1059 2.1059 1.6167 1.6167 1.5689
1.5689 0.3500 0.3500 0.9418 0.9418 0.7629 0.7629 0.7642 0.7642 0.3163
0.3163 0.5833 0.5833 0.5125 0.5125 0.6037 0.6037 0.5683 0.3202 0.4790
0.4790 0.4670 0.0676 0.2187 0.0729
free energy = -0.242913044000E+04 energy without entropy= -0.242923095750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 37) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.8237929E-04 (-0.5702780E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0247468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
8.9606 2.9143 2.9143 2.9146 2.9146 2.1057 2.1057 1.6162 1.6162 1.5706
1.5706 0.9421 0.9421 0.3500 0.3500 0.7619 0.7619 0.7636 0.7636 0.3163
0.3163 0.5834 0.5834 0.5125 0.5125 0.6041 0.6041 0.3202 0.5667 0.4810
0.4810 0.4695 0.0676 0.0371 0.2187 0.0729
free energy = -0.242913035762E+04 energy without entropy= -0.242923271740E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 38) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.9159392E-04 (-0.1021685E-03)
number of electron 1276.0000575 magnetization
augmentation part 63.0241220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
8.9608 2.9143 2.9143 2.9147 2.9147 2.1057 2.1057 1.6162 1.6162 1.5705
1.5705 0.9420 0.9420 0.3500 0.3500 0.7619 0.7619 0.7636 0.7636 0.3163
0.3163 0.5834 0.5834 0.5125 0.5125 0.6041 0.6041 0.5667 0.3202 0.4810
0.4810 0.4695 0.2187 0.0676 0.0729 0.0363 0.0006
free energy = -0.242913044921E+04 energy without entropy= -0.242923281490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 39) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) : 0.2183320E-04 (-0.1054951E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0241148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
8.8171 3.0373 3.0373 2.8721 2.8721 2.0873 2.0873 1.6170 1.6170 1.5729
1.5729 0.9426 0.9426 0.3500 0.3500 0.7665 0.7665 0.7692 0.7692 0.5835
0.5835 0.6013 0.6013 0.5836 0.5125 0.5125 0.3163 0.3163 0.4803 0.4803
0.3202 0.4608 0.2267 0.0676 0.2187 0.0989 0.0989 0.0729
free energy = -0.242913042738E+04 energy without entropy= -0.242923290333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 40) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) : 0.6431004E-03 (-0.2715355E-07)
number of electron 1276.0000575 magnetization
augmentation part 63.0240946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
8.5449 3.1269 3.1269 2.8506 2.8506 2.0834 2.0834 1.6154 1.6154 1.5774
1.5774 0.9379 0.9379 0.3500 0.3500 0.5084 0.7889 0.7889 0.7761 0.7761
0.5834 0.5834 0.5125 0.5125 0.6032 0.6032 0.5720 0.4890 0.4890 0.4887
0.3202 0.3163 0.3163 0.0676 0.2187 0.0729 0.0758 0.2838 0.2838
free energy = -0.242912978428E+04 energy without entropy= -0.242923399219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 41) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4666668E-04 (-0.4179353E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0240832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
8.6239 3.1202 3.1202 2.8773 2.8773 2.0864 2.0864 1.6149 1.6149 1.5581
1.5581 0.9352 0.9352 0.3500 0.3500 0.5093 0.7882 0.7882 0.7753 0.7753
0.5836 0.5836 0.5125 0.5125 0.6029 0.6029 0.5770 0.4945 0.4945 0.4831
0.3202 0.3163 0.3163 0.0676 0.2831 0.2831 0.2187 0.0435 0.0750 0.0729
free energy = -0.242912973761E+04 energy without entropy= -0.242923406934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 42) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6751382E-03 (-0.5359211E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0241471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
8.7221 3.1051 3.1051 2.9598 2.9598 2.1515 2.1515 1.6146 1.6146 1.4948
1.4948 0.9081 0.9081 0.5948 0.3500 0.3500 0.7982 0.7982 0.7799 0.7799
0.4964 0.4964 0.5806 0.5806 0.5987 0.5987 0.5124 0.5124 0.5415 0.5203
0.3163 0.3163 0.3202 0.4169 0.4169 0.3771 0.3771 0.0676 0.2187 0.0729
0.0764
free energy = -0.242912906247E+04 energy without entropy= -0.242923362421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 43) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.1944238E-02 (-0.2808985E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
8.8435 3.1942 3.1942 2.9273 2.9273 2.2085 2.2085 1.6189 1.6189 1.5101
1.5101 0.9149 0.9149 0.6225 0.7007 0.7007 0.3500 0.3500 0.8070 0.8070
0.7690 0.7690 0.5824 0.5824 0.6016 0.6016 0.5125 0.5125 0.5537 0.4935
0.4746 0.4746 0.3163 0.3163 0.3202 0.3629 0.3629 0.0676 0.0729 0.0764
0.2187 0.2985
free energy = -0.242912711824E+04 energy without entropy= -0.242923438915E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 44) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.2330596E-02 (-0.1698135E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0239810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
8.8718 3.1987 3.1987 2.9320 2.9320 2.2201 2.2201 1.6188 1.6188 1.5112
1.5112 0.9168 0.9168 0.6246 0.7379 0.7379 0.3500 0.3500 0.8054 0.8054
0.7688 0.7688 0.5825 0.5825 0.6021 0.6021 0.5125 0.5125 0.5501 0.5003
0.4789 0.4789 0.3163 0.3163 0.3202 0.0676 0.3491 0.3491 0.0729 0.0764
0.2278 0.2278 0.2187
free energy = -0.242912478764E+04 energy without entropy= -0.242923778484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 45) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4897644E-03 (-0.3025497E-04)
number of electron 1276.0000575 magnetization
augmentation part 63.0238415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
8.8617 3.1981 3.1981 2.9321 2.9321 2.2176 2.2176 1.6187 1.6187 1.5111
1.5111 0.6248 0.9166 0.9166 0.7366 0.7366 0.3500 0.3500 0.8054 0.8054
0.7687 0.7687 0.5825 0.5825 0.6021 0.6021 0.5125 0.5125 0.5494 0.5015
0.4800 0.4800 0.3163 0.3163 0.0676 0.0618 0.3202 0.3512 0.3512 0.0729
0.0764 0.2501 0.2501 0.2187
free energy = -0.242912527741E+04 energy without entropy= -0.242923709751E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 46) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.8016941E-06 (-0.1066420E-05)
number of electron 1276.0000575 magnetization
augmentation part 63.0238415 magnetization
free energy = -0.242912527660E+04 energy without entropy= -0.242923705954E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4237 2 -89.2113 3 -87.7988 4 -88.6658 5 -88.9800
6 -89.3019 7 -89.3004 8 -88.9075 9 -88.1960 10 -88.9359
11 -88.7659 12 -87.5677 13 -88.5910 14 -88.5601 15 -87.9615
16 -88.4336 17 -89.3122 18 -88.3320 19 -89.4656 20 -89.0900
21 -87.2669 22 -88.6704 23 -87.7349 24 -88.4880 25 -88.9749
26 -88.1653 27 -88.5809 28 -88.1519 29 -88.7064 30 -88.0716
31 -88.1316 32 -88.6425 33 -88.5620 34 -87.9531 35 -87.7388
36 -88.0002 37 -88.4964 38 -88.2565 39 -88.2022 40 -88.3660
41 -88.0192 42 -88.0643 43 -88.6912 44 -89.1009 45 -89.3226
46 -88.6144 47 -87.9067 48 -88.5295 49 -88.0064 50 -88.7526
51 -88.4078 52 -89.2103 53 -89.0013 54 -87.4604 55 -89.0702
56 -88.3342 57 -88.9529 58 -88.4672 59 -88.7192 60 -88.1764
61 -89.2087 62 -88.9964 63 -88.8469 64 -89.1240 65 -89.4132
66 -88.5159 67 -88.6326 68 -88.7331 69 -87.9180 70 -75.1470
71 -75.5766 72 -75.3236 73 -75.1124 74 -75.1477 75 -74.8561
76 -75.1597 77 -75.4601 78 -74.9821 79 -75.3827 80 -75.0122
81 -74.7305 82 -74.8555 83 -75.2144 84 -75.4840 85 -74.9336
86 -75.0353 87 -74.8390 88 -75.2332 89 -75.3238 90 -75.3245
91 -75.0321 92 -75.7344 93 -75.3146 94 -74.9553 95 -75.0884
96 -75.3464 97 -74.3369 98 -75.0308 99 -75.0473 100 -75.4258
101 -75.2250 102 -74.7271 103 -74.7498 104 -75.2037 105 -75.2369
106 -75.2946 107 -74.9233 108 -75.1620 109 -74.9384 110 -75.4406
111 -75.0856 112 -74.7429 113 -74.7918 114 -74.3798 115 -75.2073
116 -74.5169 117 -75.4360 118 -74.9795 119 -74.7243 120 -74.7985
121 -74.7597 122 -75.1547 123 -74.9182 124 -75.5643 125 -74.2846
126 -75.0981 127 -75.0274 128 -74.7704 129 -75.2626 130 -74.9079
131 -74.7323 132 -75.2500 133 -75.0527 134 -75.1268 135 -74.8254
136 -74.7959 137 -74.8961 138 -74.8899 139 -75.1237 140 -75.0849
141 -75.0544 142 -75.3918 143 -75.2030 144 -74.3037 145 -74.9107
146 -75.2503 147 -75.2088 148 -75.2249 149 -75.2610 150 -74.4823
151 -75.0876 152 -75.0908 153 -75.0164 154 -75.1018 155 -74.9950
156 -75.1412 157 -74.5428 158 -75.2164 159 -75.2096 160 -75.1323
161 -75.1136 162 -75.4269 163 -75.3183 164 -75.0332 165 -75.2065
166 -74.9533 167 -74.7144 168 -74.8936 169 -74.5815 170 -74.4817
171 -75.3678 172 -52.3141 173 -52.8101 174 -52.6766 175 -52.6450
176 -52.3370 177 -52.3229 178 -52.3742 179 -52.4090 180 -52.2530
181 -52.7276 182 -52.6817 183 -52.6540 184 -52.6564 185 -52.4682
186 -52.3275 187 -52.3198 188 -52.4313 189 -52.1207 190 -52.3634
191 -52.2816 192 -52.0204 193 -52.5414 194 -52.5371 195 -52.2306
196 -52.3891 197 -52.4245 198 -54.0136 199 -52.4187 200 -52.2668
201 -55.8130 202 -52.3101 203 -52.3083 204 -52.2021 205 -52.3321
206 -54.0239 207 -52.3377 208 -52.6545 209 -52.4633 210 -52.0259
211 -52.1567 212 -51.8317 213 -52.4355 214 -51.7960 215 -52.2268
216 -52.5901 217 -35.5527 218 -34.8236 219 -34.8375 220 -35.2972
221 -34.9936 222 -34.6954 223 -35.2067 224 -35.1290 225 -35.2018
226 -34.9517 227 -35.2781 228 -35.1190 229 -39.5703 230 -38.0365
231 -39.3025 232 -38.4796 233 -38.2233 234 -38.8378 235 -38.8909
236 -37.8302 237 -38.2795 238 -39.3677 239 -38.3856 240 -39.3628
241 -34.7867 242 -35.8191 243 -34.8195 244 -35.2304 245 -34.9176
246 -35.4048 247 -35.2940 248 -39.7663 249 -34.8817 250 -35.1558
251 -34.9377 252 -34.7709 253 -34.7311 254 -34.8909 255 -34.9269
256 -35.1034 257 -38.8253 258 -35.0906 259 -35.0879 260 -34.9797
261 -34.4227 262 -36.1922 263 -36.5658 264 -36.4317 265 -36.2694
266 -36.0440 267 -36.6793 268 -36.4858 269 -36.4782 270 -36.3496
271 -36.0746 272 -35.9840 273 -36.1141 274 -36.2315 275 -36.3106
276 -36.2993 277 -36.1296 278 -37.0476 279 -36.1501 280 -36.1151
281 -36.1479 282 -35.8926 283 -35.7516 284 -35.6944 285 -36.2214
286 -36.4713 287 -36.1255 288 -36.6188 289 -36.4179 290 -36.1897
291 -36.0044 292 -36.7833 293 -36.5619 294 -36.4068 295 -36.3166
296 -36.0898 297 -35.9225 298 -36.1103 299 -36.1264 300 -36.3664
301 -36.1634 302 -36.1841 303 -36.9132 304 -36.1277 305 -36.0128
306 -36.0726 307 -35.8658 308 -35.8125 309 -35.6760 310 -35.9520
311 -36.3130 312 -36.2833 313 -36.5716 314 -36.3993 315 -36.2830
316 -35.9593 317 -36.5307 318 -36.5820 319 -36.4953 320 -36.3621
321 -36.2312 322 -35.8664 323 -36.2658 324 -36.1448 325 -36.3717
326 -36.1878 327 -35.9795 328 -36.1929 329 -36.1986 330 -36.1203
331 -36.0312 332 -35.9026 333 -35.8440 334 -35.9905 335 -36.4258
336 -35.1642 337 -34.7159 338 -35.0186 339 -35.1820 340 -36.9387
341 -36.5341 342 -35.9170 343 -36.1901 344 -36.5069 345 -36.3665
346 -36.4092 347 -35.9154 348 -36.5769 349 -36.2847 350 -36.4128
351 -36.3179 352 -35.9076 353 -39.4320 354 -36.0872 355 -36.8655
356 -36.6403 357 -36.3789 358 -36.2650 359 -36.7617 360 -36.2718
361 -36.0458 362 -36.0867 363 -36.5404 364 -36.3858 365 -36.4547
366 -35.7737 367 -36.6191 368 -36.2251 369 -36.0846 370 -36.2441
371 -36.1501 372 -36.2026 373 -36.2640 374 -36.6562 375 -36.6583
376 -36.3941 377 -36.4066 378 -34.9976 379 -36.3919 380 -37.9903
381 -34.8173 382 -36.2617 383 -35.3826 384 -36.3743 385 -34.8972
386 -36.3742 387 -35.0624 388 -35.8157 389 -36.4247 390 -38.5714
391 -39.2528 392 -36.3192 393 -38.7246 394 -39.2437 395 -36.3067
396 -36.3102 397 -34.8937 398 -36.2414 399 -35.3072 400 -36.0701
401 -34.6800 402 -36.1406 403 -34.6753 404 -36.1469 405 -34.7549
406 -36.2247 407 -36.1076 408 -35.2369 409 -35.5700 410 -38.8097
411 -35.1587 412 -38.6681 413 -35.5475 414 -39.2649 415 -34.8605
416 -38.6957 417 -35.1560 418 -38.5814 419 -34.6779 420 -39.0827
421 -34.9824 422 -39.2936 423 -34.5502 424 -38.2453
E-fermi : -0.7010 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1106 2.00000
2 -20.6012 2.00000
3 -20.4771 2.00000
4 -20.4109 2.00000
5 -20.3916 2.00000
6 -20.3501 2.00000
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99 -18.4672 2.00000
100 -18.4302 2.00000
101 -18.4133 2.00000
102 -18.3274 2.00000
103 -12.3557 2.00000
104 -12.3181 2.00000
105 -12.2614 2.00000
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107 -12.0367 2.00000
108 -11.9904 2.00000
109 -11.9809 2.00000
110 -11.9530 2.00000
111 -11.9331 2.00000
112 -11.8861 2.00000
113 -11.8730 2.00000
114 -11.8516 2.00000
115 -11.8414 2.00000
116 -11.8053 2.00000
117 -11.7594 2.00000
118 -11.7503 2.00000
119 -11.7038 2.00000
120 -11.6930 2.00000
121 -11.6874 2.00000
122 -11.6604 2.00000
123 -11.6524 2.00000
124 -11.5901 2.00000
125 -11.5862 2.00000
126 -11.5116 2.00000
127 -11.5077 2.00000
128 -11.4856 2.00000
129 -11.4761 2.00000
130 -11.4382 2.00000
131 -11.4181 2.00000
132 -11.4020 2.00000
133 -11.3958 2.00000
134 -11.3385 2.00000
135 -11.3278 2.00000
136 -11.2766 2.00000
137 -11.2051 2.00000
138 -11.1984 2.00000
139 -11.1903 2.00000
140 -11.1740 2.00000
141 -11.1359 2.00000
142 -11.0543 2.00000
143 -11.0322 2.00000
144 -10.9845 2.00000
145 -10.9549 2.00000
146 -10.8558 2.00000
147 -10.6914 2.00000
148 -10.1780 2.00000
149 -10.0070 2.00000
150 -9.8793 2.00000
151 -9.7254 2.00000
152 -9.6972 2.00000
153 -9.5848 2.00000
154 -9.5544 2.00000
155 -9.5195 2.00000
156 -9.4661 2.00000
157 -9.4231 2.00000
158 -9.3596 2.00000
159 -9.2206 2.00000
160 -9.1784 2.00000
161 -9.1578 2.00000
162 -9.0609 2.00000
163 -9.0359 2.00000
164 -8.9856 2.00000
165 -8.9464 2.00000
166 -8.8640 2.00000
167 -8.8138 2.00000
168 -8.7982 2.00000
169 -8.7650 2.00000
170 -8.7272 2.00000
171 -8.6377 2.00000
172 -8.6085 2.00000
173 -8.5354 2.00000
174 -8.5160 2.00000
175 -8.4652 2.00000
176 -8.4374 2.00000
177 -8.4151 2.00000
178 -8.3905 2.00000
179 -8.3403 2.00000
180 -8.2510 2.00000
181 -8.2170 2.00000
182 -8.2037 2.00000
183 -8.1378 2.00000
184 -8.1190 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.004 26.518 0.002 0.014 0.008 0.003 0.027 0.015
26.518 37.008 0.002 0.020 0.011 0.004 0.037 0.021
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0.015 0.021 0.004 -0.000 7.942 0.008 -0.001 14.818
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75603 -9192.55970 -8239.62758 -593.24565 -252.44573 -628.33144
Hartree 10534.20271 10753.02611 11577.19965 -381.65276 -142.02413 -554.75650
E(xc) -5347.58273 -5348.28917 -5348.43842 -0.26921 -0.92302 -0.31120
Local -17256.63131-17432.23917-19238.03727 962.28191 336.56436 1184.73869
n-local -909.32102 -911.07369 -914.96112 -4.29186 3.81409 -2.52267
augment 346.26189 346.99611 349.63141 1.18299 2.10774 0.98059
Kinetic 20562.30449 20560.51756 20580.50682 17.54340 49.77002 -6.04111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9076183 -27.0075844 -37.1121178 1.5488190 -3.1366682 -6.2436435
in kB -7.5257805 -9.2777384 -12.7488825 0.5320556 -1.0775190 -2.1448379
external PRESSURE = -9.8508005 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.128E+03 0.832E+02 0.167E+02 -.504E-12 -.113E-11 -.231E-13 -.126E+03 -.838E+02 -.171E+02 -.220E+01 0.665E+00 0.371E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 -0.028931 -0.039840 -0.015919
3.83292 1.28107 7.95567 0.024507 -0.014889 0.011866
1.11262 4.07389 1.93561 0.007467 0.045691 -0.159840
4.31993 5.42593 5.02790 0.022099 0.013224 0.014117
0.85223 1.43849 8.63806 -0.013034 -0.009106 0.033645
2.92065 1.27658 15.01515 0.007482 -0.024170 -0.004720
0.12237 3.15142 11.11160 -0.028713 0.008218 0.025123
2.89346 3.40098 12.69643 -0.013030 0.000552 -0.006351
0.96677 6.21011 16.45968 -0.009594 0.043403 -0.057478
4.50328 7.31264 7.52990 0.011258 0.025910 0.003573
1.39497 10.84162 2.37542 0.047276 0.038569 -0.015755
4.36757 9.95367 2.62605 0.060090 0.035267 0.032238
1.68924 6.49663 8.04308 0.027993 0.013627 0.015102
3.53340 5.55555 14.79668 0.018745 0.002252 -0.010605
0.33126 12.00396 10.64712 -0.010715 -0.008957 0.009714
4.24043 10.74987 12.90165 0.002467 0.002079 0.022772
1.65686 12.86531 16.76007 -0.018921 -0.011973 -0.020746
3.93146 14.29032 4.60514 -0.000568 -0.020372 0.006454
1.18060 15.71498 1.43537 -0.028508 -0.048104 -0.022296
3.44070 0.21461 3.04010 -0.007517 -0.032948 -0.020110
2.22118 12.63438 8.16578 0.010543 0.006990 0.014979
4.26193 12.85070 15.16668 -0.003738 0.013559 0.016625
0.67254 16.10432 10.86574 -0.041262 -0.019396 0.029030
2.85906 15.24775 13.58517 -0.008811 -0.001815 -0.003906
5.75460 1.06652 16.09758 0.005319 -0.021667 -0.003126
10.74193 0.17394 6.25138 0.008106 -0.041949 0.017350
8.00385 3.11762 0.31140 -0.007203 0.008922 -0.044450
10.72549 4.76768 2.95084 -0.080771 0.056941 -0.067678
6.47281 0.25528 9.14875 0.027395 -0.007576 0.015331
9.42037 1.29906 13.41368 0.025146 0.028064 -0.004237
8.15150 2.71605 8.21255 -0.022092 -0.014253 0.031466
9.91350 5.04029 9.46397 -0.025001 -0.005346 0.070642
7.83043 5.00621 14.71282 0.008245 0.027839 -0.004816
11.83662 4.83326 5.90576 -0.160606 0.010254 -0.043656
7.50129 7.59224 16.30936 0.000478 0.020280 0.029199
9.08006 9.75930 2.56888 -0.077083 0.034372 -0.035375
7.26414 8.12248 7.72838 -0.007335 0.016873 0.007126
9.13793 6.05712 12.28125 0.013827 0.041426 0.048476
8.95490 10.91916 13.93218 0.022484 0.002828 0.022874
10.31113 14.49507 16.72392 0.036319 -0.025726 -0.010006
10.73395 12.69937 8.24270 -0.017981 -0.026573 -0.020267
7.36612 14.80647 3.37751 0.019465 -0.025931 -0.023649
7.00052 12.24426 8.35141 0.000563 0.000744 0.002178
11.35060 11.81499 15.58957 0.027018 0.020125 0.005472
6.87396 14.27066 10.85081 0.021444 -0.015250 0.020001
9.46110 15.08637 12.35104 0.032567 -0.011292 0.022021
15.44789 0.83299 6.14342 0.018005 -0.051412 0.009283
13.53561 4.96058 1.75132 0.043299 0.301664 -0.068562
15.71978 5.29501 4.11045 0.040183 0.093907 -0.128636
11.66894 0.95069 9.15029 0.002294 -0.036866 0.039777
13.94598 1.11522 15.03053 0.011704 -0.123816 -0.037776
12.82436 3.77768 9.60114 0.016102 -0.031759 0.114113
14.51354 4.95285 11.90815 -0.009905 0.050895 0.057302
13.15385 6.50892 15.66372 0.004637 -0.096277 -0.070965
0.08119 7.83488 5.73328 0.031709 0.048335 0.054106
12.06463 9.05265 3.10501 -0.062070 0.057538 -0.057832
16.41211 10.72125 4.89513 -0.008135 0.039285 -0.029325
14.68789 8.74184 7.79848 -0.007541 0.027885 0.012163
14.93486 7.62596 13.18031 -0.039940 -0.005217 0.071172
12.15644 8.12194 9.37766 0.002686 0.035635 0.050295
15.04831 10.72275 12.58138 -0.024338 -0.002189 0.039063
13.10618 11.23573 1.31422 -0.018947 0.026437 -0.053100
16.26528 13.33978 6.48978 0.000070 0.009981 0.005707
13.40682 13.86028 2.82345 -0.011034 -0.027887 -0.057995
16.00154 15.24176 3.95945 -0.002895 -0.043564 -0.034460
13.70811 12.35990 7.63061 -0.020517 -0.008320 0.005410
15.87990 12.47851 15.01435 -0.051558 0.056834 -0.000227
12.18322 15.32133 11.05256 0.024245 -0.000883 0.086422
13.83208 14.59707 15.03286 -0.126218 -0.052642 0.009612
0.14487 16.63089 0.58013 0.008652 0.021756 -0.007451
4.55662 2.69257 7.46745 0.007906 0.007128 -0.002210
4.78562 6.10609 6.45334 -0.004161 -0.008260 -0.016652
3.06407 6.27450 4.38238 -0.009942 0.002942 0.000683
2.47839 1.68555 8.76467 -0.020194 0.003220 0.005606
0.51970 16.66878 9.30122 0.005694 0.021447 -0.014400
2.91152 2.00886 13.56329 0.004905 0.000961 -0.007335
0.11358 2.60952 9.56291 0.007137 -0.007777 -0.017367
2.65319 4.62943 13.75228 0.007236 -0.005621 -0.016223
1.62079 3.41540 11.65728 0.007230 0.003085 -0.005093
1.58813 1.69058 15.85969 0.007270 0.009915 0.007893
0.94371 5.55873 1.20523 0.021495 -0.045993 0.054839
2.96213 10.84944 2.75109 -0.016456 -0.040653 -0.013000
3.23349 6.92948 8.47424 -0.006557 -0.011008 -0.001811
1.36737 7.16712 6.53129 -0.044608 0.024083 -0.034715
4.58977 11.47188 14.33671 -0.006420 0.003116 -0.003665
5.45166 9.71432 12.46886 -0.002058 -0.002189 -0.005124
2.49292 6.25912 15.84120 -0.023055 0.010273 0.025328
1.08861 11.79215 1.08262 0.021358 0.003701 0.015299
4.21196 15.55973 3.57871 -0.004883 0.013109 -0.000134
1.55126 14.35705 0.63959 0.001606 0.017141 0.019686
3.56661 0.25204 6.71737 -0.006167 -0.009688 -0.006845
2.46399 0.81665 4.25725 -0.002309 0.022503 0.012472
2.55388 16.56746 1.70967 0.018058 0.015539 0.023498
3.51157 13.85341 14.11565 0.013413 -0.004837 0.003007
2.95846 16.34365 14.81306 0.007355 0.025652 0.001709
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13.37940 8.57059 5.09853 0.000196 -0.002573 0.007583
10.09505 13.91875 1.29653 -0.005462 0.004315 -0.003636
13.76079 1.41319 1.92601 -0.015409 -0.002026 -0.011261
11.64304 1.23482 15.35502 -0.007303 -0.011927 -0.009293
15.27634 4.96922 5.49496 -0.047546 -0.019885 0.060128
13.30779 1.74470 5.36883 0.009146 0.006312 0.000934
15.04203 10.36726 4.45742 -0.002822 -0.007971 0.008609
11.95760 9.54358 5.53609 -0.009134 -0.005872 0.000996
1.17049 12.59161 11.73305 -0.009705 -0.010539 0.003119
1.80473 10.71471 13.21804 -0.004133 -0.002523 0.002746
9.78640 6.37701 8.90410 0.002284 0.024144 -0.013439
11.61757 1.81161 12.40287 -0.016190 0.015683 0.008417
12.87277 2.47272 3.05391 -0.003098 0.012711 -0.012265
9.51374 0.13531 15.42532 0.007859 0.004209 -0.009535
5.35207 8.77981 12.72301 0.006648 0.006199 0.002407
7.00485 9.68119 10.00446 0.000898 0.002884 0.005230
8.95568 12.38319 12.18756 0.003789 -0.000519 0.000530
5.65222 10.52958 7.83805 0.001126 0.011223 0.008531
8.74274 9.97127 10.32021 -0.006782 -0.006234 -0.008492
7.93572 8.49907 10.95239 -0.002659 -0.007900 -0.014476
7.93120 11.77788 14.58300 -0.006796 0.000809 0.001187
11.33761 7.12325 12.63679 0.000876 0.012041 -0.000117
4.19336 8.57367 6.82722 0.001207 -0.004990 0.011274
3.55726 8.55983 0.70406 0.029410 -0.008768 0.060979
11.70238 3.61834 6.73692 0.016652 -0.040194 0.037805
8.95800 7.16863 6.17398 -0.022626 0.008368 -0.001024
10.44859 11.79240 9.37799 0.000305 -0.001205 0.000166
9.03978 13.85325 4.81895 -0.005035 -0.002764 -0.015510
13.23066 5.32174 5.81876 0.131399 0.014567 -0.002377
7.55787 10.73474 4.26952 -0.036148 0.032187 0.001014
5.18707 10.44098 4.92849 -0.031524 -0.077872 -0.045888
4.06756 13.01071 3.87271 0.000069 0.011698 -0.001519
4.43709 1.25574 2.78477 0.014095 0.015771 0.000811
3.17162 0.56031 5.86433 -0.002139 0.004275 -0.002936
14.34107 11.49482 8.66460 0.007552 0.006164 -0.015046
10.13731 8.39947 8.37479 0.006768 0.001807 -0.005313
4.92541 14.35719 5.71973 -0.004567 0.003837 -0.007400
6.16055 13.57967 6.68414 0.002188 0.002909 -0.003326
11.87770 6.89831 10.16481 0.002384 0.002125 -0.000904
13.62472 12.46220 11.83616 0.000141 -0.005293 0.015710
13.25198 11.60910 6.44316 0.001233 0.002816 0.001009
12.89575 13.56078 9.95508 0.002944 -0.004532 -0.001547
0.29725 3.09106 1.16755 0.006136 0.010330 0.014981
2.42827 6.60199 5.05893 0.009806 0.006256 0.000667
1.42881 15.02849 13.28670 0.003482 0.000622 -0.001233
5.14348 13.11205 11.79278 -0.004805 -0.000679 0.004671
13.57679 14.08317 16.39762 0.011558 0.007486 -0.004814
13.20817 0.18009 12.53659 0.012396 0.005182 0.003115
-----------------------------------------------------------------------------------
total drift: 0.056175 0.009583 -0.043232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.1252766041 eV
energy without entropy= -2429.2370595427 energy(sigma->0) = -2429.16253758
d Force = 0.2880298E-07[ 0.301E-07, 0.275E-07] d Energy = 0.7840501E-03-0.784E-03
d Force =-0.1915839E-04[-0.192E-04,-0.192E-04] d Ewald =-0.1915998E-04 0.159E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.2950110E-02 (-0.1008000E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0244276 magnetization
free energy = -0.242912822752E+04 energy without entropy= -0.242925669838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3624215E-01 (-0.8490976E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0260177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.1916
free energy = -0.242909198537E+04 energy without entropy= -0.242929028238E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.2190623E-01 (-0.1081516E-01)
number of electron 1276.0000577 magnetization
augmentation part 63.0222764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
1.1379 0.4421
free energy = -0.242907007914E+04 energy without entropy= -0.242930993031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.8233403E-02 (-0.7476767E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0270397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
1.1082 1.1082 0.3700
free energy = -0.242906184574E+04 energy without entropy= -0.242931315300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5453404E-02 (-0.2704991E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0235700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
1.1775 1.1775 0.3917 0.5277
free energy = -0.242905639234E+04 energy without entropy= -0.242931527165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2928856E-02 (-0.2092416E-02)
number of electron 1276.0000575 magnetization
augmentation part 63.0263143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
1.1342 1.1342 0.5118 0.5118 0.3075
free energy = -0.242905346348E+04 energy without entropy= -0.242931187021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1117310E-02 (-0.1122699E-02)
number of electron 1276.0000576 magnetization
augmentation part 63.0223768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
1.1320 1.1320 0.8050 0.8050 0.3951 0.3074
free energy = -0.242905234617E+04 energy without entropy= -0.242931415655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2961680E-03 (-0.3128581E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0237135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
1.2557 1.2557 1.3625 0.7252 0.7252 0.3934 0.3099
free energy = -0.242905205000E+04 energy without entropy= -0.242931501667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.1094310E-02 (-0.2896967E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0245709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.5558 1.5558 1.3329 0.7953 0.7953 0.5571 0.4129 0.3151
free energy = -0.242905095569E+04 energy without entropy= -0.242931575909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.6564351E-04 (-0.1174987E-03)
number of electron 1276.0000576 magnetization
augmentation part 63.0235670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
1.8758 1.8758 0.8797 0.8797 0.8124 0.8124 0.3157 0.4144 0.4467
free energy = -0.242905089005E+04 energy without entropy= -0.242931625181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1241262E-04 (-0.2797057E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0237089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
1.8393 1.8393 1.1204 1.1204 0.7440 0.7440 0.5359 0.5359 0.3147 0.4013
free energy = -0.242905087764E+04 energy without entropy= -0.242931750750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9597851E-04 (-0.1635219E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0238556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
1.8283 1.8283 1.8756 1.0063 1.0063 0.7598 0.7598 0.3145 0.5056 0.5056
0.3977
free energy = -0.242905078166E+04 energy without entropy= -0.242931764897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 13) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1297839E-04 (-0.1157751E-04)
number of electron 1276.0000576 magnetization
augmentation part 63.0241210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
2.3722 2.3722 1.2269 1.2269 0.8200 0.8200 0.7152 0.6638 0.6638 0.3146
0.3996 0.4484
free energy = -0.242905076868E+04 energy without entropy= -0.242931811832E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5710899E-05 (-0.9559053E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0241210 magnetization
free energy = -0.242905076297E+04 energy without entropy= -0.242931848607E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4402 2 -89.1523 3 -87.8780 4 -88.6641 5 -88.9256
6 -89.2780 7 -89.2894 8 -88.8803 9 -88.1927 10 -88.9047
11 -88.7455 12 -87.4800 13 -88.5809 14 -88.5415 15 -87.8516
16 -88.3940 17 -89.3144 18 -88.2650 19 -89.4594 20 -89.0575
21 -87.1165 22 -88.6417 23 -87.6459 24 -88.4295 25 -88.9340
26 -88.0804 27 -88.5870 28 -88.2896 29 -88.6257 30 -88.0388
31 -88.0628 32 -88.6051 33 -88.5526 34 -88.1513 35 -87.7833
36 -88.1868 37 -88.4368 38 -88.2174 39 -88.1984 40 -88.4052
41 -88.0069 42 -88.0035 43 -88.6329 44 -89.1546 45 -89.2667
46 -88.5999 47 -87.8486 48 -88.6740 49 -88.1768 50 -88.7117
51 -88.4961 52 -89.2130 53 -89.0257 54 -87.6625 55 -89.1063
56 -88.4464 57 -88.9492 58 -88.4520 59 -88.7733 60 -88.0977
61 -89.2018 62 -89.0703 63 -88.7800 64 -89.1520 65 -89.3895
66 -88.4930 67 -88.6888 68 -88.7415 69 -88.1186 70 -75.1653
71 -75.5305 72 -75.2937 73 -75.1036 74 -75.0887 75 -74.7482
76 -75.1312 77 -75.4335 78 -74.9613 79 -75.3630 80 -75.0190
81 -74.7511 82 -74.6974 83 -75.1745 84 -75.4849 85 -74.8916
86 -74.9965 87 -74.8123 88 -75.2052 89 -75.2627 90 -75.3123
91 -74.9712 92 -75.7084 93 -75.2913 94 -74.9044 95 -75.0505
96 -75.2904 97 -74.2289 98 -74.9956 99 -75.0678 100 -75.3231
101 -75.2082 102 -74.9377 103 -74.9584 104 -75.1438 105 -75.1601
106 -75.2230 107 -74.8749 108 -75.1673 109 -74.8649 110 -75.4143
111 -75.0960 112 -74.7540 113 -74.9881 114 -74.6626 115 -75.1462
116 -74.4485 117 -75.2753 118 -75.0077 119 -74.7042 120 -74.7622
121 -74.7391 122 -75.1686 123 -74.9325 124 -75.4301 125 -74.2098
126 -75.0410 127 -74.9431 128 -74.8468 129 -75.2035 130 -74.8670
131 -74.7137 132 -75.2207 133 -75.1060 134 -75.1617 135 -75.1032
136 -75.0128 137 -74.8135 138 -74.8645 139 -75.2009 140 -75.0660
141 -75.0903 142 -75.4007 143 -75.2176 144 -74.4406 145 -74.8881
146 -75.2496 147 -75.1675 148 -75.1901 149 -75.2727 150 -74.7160
151 -75.1134 152 -75.1136 153 -74.9744 154 -75.1220 155 -74.9189
156 -75.1358 157 -74.7241 158 -75.3004 159 -75.1533 160 -75.2083
161 -75.0711 162 -75.4102 163 -75.3235 164 -74.9782 165 -75.1817
166 -74.8599 167 -74.8640 168 -74.8807 169 -74.7982 170 -74.5731
171 -75.4456 172 -52.3926 173 -52.8062 174 -52.6291 175 -52.6087
176 -52.4040 177 -52.0840 178 -52.3703 179 -52.2926 180 -52.1050
181 -52.7166 182 -52.6568 183 -52.6346 184 -52.6160 185 -52.4857
186 -52.1637 187 -52.1795 188 -52.2721 189 -51.9712 190 -52.3030
191 -52.4191 192 -51.9601 193 -52.4325 194 -52.4955 195 -52.4682
196 -52.3757 197 -52.3866 198 -53.9147 199 -52.3853 200 -52.1573
201 -55.7403 202 -52.3366 203 -52.2602 204 -52.1033 205 -52.2910
206 -54.1389 207 -52.3483 208 -52.7629 209 -52.6766 210 -51.9281
211 -52.3561 212 -52.0980 213 -52.5508 214 -52.0279 215 -52.1264
216 -52.6573 217 -35.5503 218 -34.7434 219 -34.9561 220 -35.2268
221 -34.9655 222 -34.7666 223 -35.1483 224 -35.0581 225 -35.1638
226 -34.9596 227 -35.3086 228 -35.0892 229 -39.5406 230 -37.9532
231 -39.2399 232 -38.6263 233 -38.1665 234 -38.8230 235 -38.9231
236 -37.7933 237 -38.3235 238 -39.4067 239 -38.4634 240 -39.3746
241 -34.7848 242 -35.8098 243 -34.7879 244 -35.2037 245 -34.8274
246 -35.3603 247 -35.2270 248 -39.7476 249 -34.7871 250 -35.1674
251 -34.8750 252 -34.8052 253 -34.9613 254 -34.8366 255 -34.9175
256 -35.1572 257 -38.8040 258 -35.0392 259 -35.0414 260 -35.0274
261 -34.7034 262 -36.2167 263 -36.5724 264 -36.3961 265 -36.2770
266 -36.0887 267 -36.6891 268 -36.4619 269 -36.4496 270 -36.3521
271 -35.9725 272 -35.8957 273 -36.0696 274 -36.3003 275 -36.2647
276 -36.3244 277 -36.0645 278 -36.9826 279 -36.1821 280 -36.0403
281 -36.1284 282 -35.8035 283 -35.8981 284 -35.8157 285 -36.1752
286 -36.5514 287 -36.1644 288 -36.6223 289 -36.3824 290 -36.2213
291 -36.0200 292 -36.7800 293 -36.5453 294 -36.4017 295 -36.3255
296 -35.9894 297 -35.8346 298 -36.1122 299 -36.2150 300 -36.3267
301 -36.1848 302 -36.1196 303 -36.8455 304 -36.1462 305 -35.9489
306 -36.0435 307 -35.7883 308 -35.9331 309 -35.8119 310 -35.8986
311 -36.3761 312 -36.3082 313 -36.5769 314 -36.3545 315 -36.2740
316 -35.9528 317 -36.5125 318 -36.5607 319 -36.4827 320 -36.3679
321 -36.1076 322 -35.7724 323 -36.2212 324 -36.2461 325 -36.3433
326 -36.2062 327 -35.9269 328 -36.2016 329 -36.1431 330 -36.1018
331 -35.9632 332 -36.0455 333 -35.9494 334 -35.9636 335 -36.4641
336 -35.1751 337 -34.6639 338 -35.1199 339 -35.1767 340 -36.8903
341 -36.5821 342 -35.8383 343 -36.2566 344 -36.4705 345 -36.2647
346 -36.3017 347 -35.8982 348 -36.5055 349 -36.3891 350 -36.3997
351 -36.2817 352 -35.9236 353 -39.4832 354 -36.1104 355 -36.9372
356 -36.7270 357 -36.4901 358 -36.3635 359 -36.7300 360 -36.3375
361 -35.9817 362 -36.1280 363 -36.5131 364 -36.2944 365 -36.3408
366 -35.7861 367 -36.5461 368 -36.3353 369 -36.0691 370 -36.2449
371 -36.1254 372 -36.3296 373 -36.2952 374 -36.7263 375 -36.7483
376 -36.5171 377 -36.4811 378 -35.0304 379 -36.4713 380 -38.0480
381 -35.0707 382 -36.2593 383 -35.3975 384 -36.4313 385 -34.8026
386 -36.3423 387 -35.0135 388 -35.8162 389 -36.4980 390 -38.5768
391 -39.2232 392 -36.2454 393 -38.6980 394 -39.1763 395 -36.2339
396 -36.2206 397 -34.8848 398 -36.2373 399 -35.2809 400 -35.9989
401 -34.9046 402 -36.1586 403 -34.6826 404 -36.1107 405 -35.0300
406 -36.3135 407 -36.1362 408 -35.1743 409 -35.5444 410 -38.7655
411 -35.1369 412 -38.5911 413 -35.4824 414 -39.2037 415 -34.7570
416 -38.6865 417 -35.1585 418 -38.5606 419 -34.6910 420 -39.0961
421 -34.9310 422 -39.2376 423 -34.8041 424 -38.3012
E-fermi : -0.8819 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0179 2.00000
2 -20.5874 2.00000
3 -20.4434 2.00000
4 -20.4074 2.00000
5 -20.3519 2.00000
6 -20.3405 2.00000
7 -20.2789 2.00000
8 -20.2723 2.00000
9 -20.2497 2.00000
10 -20.2060 2.00000
11 -20.1112 2.00000
12 -20.0990 2.00000
13 -20.0877 2.00000
14 -20.0458 2.00000
15 -20.0046 2.00000
16 -19.9998 2.00000
17 -19.9491 2.00000
18 -19.8637 2.00000
19 -19.8253 2.00000
20 -19.8206 2.00000
21 -19.8054 2.00000
22 -19.7860 2.00000
23 -19.7594 2.00000
24 -19.7349 2.00000
25 -19.7144 2.00000
26 -19.6724 2.00000
27 -19.6546 2.00000
28 -19.6314 2.00000
29 -19.5936 2.00000
30 -19.5825 2.00000
31 -19.5644 2.00000
32 -19.5418 2.00000
33 -19.5251 2.00000
34 -19.5106 2.00000
35 -19.4914 2.00000
36 -19.4647 2.00000
37 -19.4383 2.00000
38 -19.4166 2.00000
39 -19.4001 2.00000
40 -19.3961 2.00000
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42 -19.3721 2.00000
43 -19.3306 2.00000
44 -19.3157 2.00000
45 -19.2860 2.00000
46 -19.2794 2.00000
47 -19.2693 2.00000
48 -19.2148 2.00000
49 -19.2019 2.00000
50 -19.1875 2.00000
51 -19.1653 2.00000
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53 -19.1601 2.00000
54 -19.1459 2.00000
55 -19.1214 2.00000
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58 -19.0655 2.00000
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60 -19.0185 2.00000
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62 -18.9958 2.00000
63 -18.9909 2.00000
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68 -18.9379 2.00000
69 -18.9146 2.00000
70 -18.9067 2.00000
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75 -18.8265 2.00000
76 -18.8185 2.00000
77 -18.7999 2.00000
78 -18.7914 2.00000
79 -18.7840 2.00000
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82 -18.7564 2.00000
83 -18.7274 2.00000
84 -18.7181 2.00000
85 -18.7139 2.00000
86 -18.7090 2.00000
87 -18.6923 2.00000
88 -18.6845 2.00000
89 -18.6816 2.00000
90 -18.6732 2.00000
91 -18.6572 2.00000
92 -18.6261 2.00000
93 -18.6047 2.00000
94 -18.5967 2.00000
95 -18.5857 2.00000
96 -18.5574 2.00000
97 -18.5369 2.00000
98 -18.5136 2.00000
99 -18.4983 2.00000
100 -18.4581 2.00000
101 -18.4310 2.00000
102 -18.4267 2.00000
103 -12.3592 2.00000
104 -12.3090 2.00000
105 -12.2015 2.00000
106 -12.1726 2.00000
107 -12.1154 2.00000
108 -12.0269 2.00000
109 -11.9648 2.00000
110 -11.9308 2.00000
111 -11.9169 2.00000
112 -11.8959 2.00000
113 -11.8611 2.00000
114 -11.8230 2.00000
115 -11.8044 2.00000
116 -11.8028 2.00000
117 -11.7915 2.00000
118 -11.7758 2.00000
119 -11.7546 2.00000
120 -11.7107 2.00000
121 -11.6993 2.00000
122 -11.6754 2.00000
123 -11.6454 2.00000
124 -11.5833 2.00000
125 -11.5804 2.00000
126 -11.5729 2.00000
127 -11.5211 2.00000
128 -11.5041 2.00000
129 -11.4741 2.00000
130 -11.4572 2.00000
131 -11.4456 2.00000
132 -11.4350 2.00000
133 -11.3536 2.00000
134 -11.3393 2.00000
135 -11.2724 2.00000
136 -11.2615 2.00000
137 -11.2167 2.00000
138 -11.1371 2.00000
139 -11.1342 2.00000
140 -11.0840 2.00000
141 -11.0781 2.00000
142 -11.0087 2.00000
143 -11.0052 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.041 0.033 -1.308 0.324 -0.196 0.400 -0.141 0.092
-0.510 0.363 0.324 -1.414 0.021 -0.141 0.443 -0.011
-0.461 0.312 -0.196 0.023 -1.481 0.092 -0.011 0.471
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75603 -9192.55970 -8239.62758 -593.24565 -252.44573 -628.33143
Hartree 10533.38115 10754.19061 11576.31687 -381.96613 -140.76711 -555.09373
E(xc) -5347.59709 -5348.30802 -5348.45809 -0.27712 -0.92170 -0.31238
Local -17255.80829-17435.20912-19235.37744 962.47663 334.77404 1185.68657
n-local -909.21566 -911.04415 -914.71892 -4.20264 3.77233 -2.51056
augment 346.33830 347.06316 349.58414 1.18095 2.11893 0.97215
Kinetic 20562.07501 20561.13294 20578.24917 17.78277 50.32505 -6.26567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9682338 -28.1199096 -37.4174692 1.7488212 -3.1441980 -5.8550542
in kB -7.5466033 -9.6598482 -12.8537779 0.6007611 -1.0801057 -2.0113484
external PRESSURE = -10.0200765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
0.000000000 0.000000000 16.763400000 0.000000000 0.000000000 0.059653770
length of vectors
16.680000000 16.680000000 16.763400000 0.059952038 0.059952038 0.059653770
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.620E+02 -.333E+02 0.505E+02 -.640E+02 0.327E+02 -.552E+02 0.210E+01 0.623E+00 0.462E+01 -.806E-02 0.237E-02 0.295E-03
-.490E+02 -.150E+02 0.296E+02 0.485E+02 0.144E+02 -.312E+02 0.515E+00 0.537E+00 0.171E+01 0.207E-02 0.377E-02 0.118E-03
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0.632E+01 -.244E+02 0.617E+02 -.632E+01 0.217E+02 -.642E+02 -.248E-02 0.266E+01 0.257E+01 0.132E-02 0.736E-02 0.219E-02
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0.372E+01 -.450E+02 0.362E+02 -.293E+01 0.455E+02 -.394E+02 -.740E+00 -.226E+00 0.312E+01 -.396E-02 -.467E-02 -.316E-02
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-----------------------------------------------------------------------------------------------
0.128E+03 0.842E+02 0.161E+02 0.328E-11 -.867E-12 -.116E-11 -.127E+03 -.842E+02 -.162E+02 -.106E+00 -.298E-01 0.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 0.040886 -0.051910 -0.026979
3.83292 1.28107 7.95567 0.032502 -0.045922 0.037942
1.11262 4.07389 1.93561 0.020032 0.069737 -0.279478
4.31993 5.42593 5.02790 0.034402 0.011912 0.044507
0.85223 1.43849 8.63806 0.001165 -0.076693 0.043718
2.92065 1.27658 15.01515 0.044567 -0.052757 -0.034077
0.12237 3.15142 11.11160 0.004383 -0.022983 0.000569
2.89346 3.40098 12.69643 0.005226 -0.015554 -0.016392
0.96677 6.21011 16.45968 0.019336 0.057375 -0.108933
4.50328 7.31264 7.52990 0.027765 0.044657 0.022438
1.39497 10.84162 2.37542 0.060359 -0.011160 -0.002825
4.36757 9.95367 2.62605 -0.079962 -0.112085 -0.201272
1.68924 6.49663 8.04308 0.053274 0.014823 0.050831
3.53340 5.55555 14.79668 0.019219 0.004988 -0.013794
0.33126 12.00396 10.64712 0.059535 -0.014046 -0.063187
4.24043 10.74987 12.90165 -0.003525 0.015836 -0.001507
1.65686 12.86531 16.76007 0.030829 -0.004188 -0.000337
3.93146 14.29032 4.60514 -0.001224 -0.044816 0.025732
1.18060 15.71498 1.43537 0.011215 -0.056011 0.011099
3.44070 0.21461 3.04010 0.029004 -0.065781 -0.003906
2.22118 12.63438 8.16578 -0.007991 -0.084407 -0.046625
4.26193 12.85070 15.16668 -0.005102 0.031910 -0.019832
0.67254 16.10432 10.86574 -0.007245 -0.035270 0.016476
2.85906 15.24775 13.58517 -0.004372 0.002259 -0.061391
5.75460 1.06652 16.09758 0.005936 -0.078695 0.030814
10.74193 0.17394 6.25138 0.042669 -0.082267 -0.019369
8.00385 3.11762 0.31140 -0.053800 -0.027238 -0.065184
10.72549 4.76768 2.95084 -0.150928 0.058251 -0.076479
6.47281 0.25528 9.14875 0.034607 0.006440 0.023110
9.42037 1.29906 13.41368 -0.034122 0.027761 -0.020528
8.15150 2.71605 8.21255 -0.048035 -0.045813 0.071494
9.91350 5.04029 9.46397 -0.089813 0.021269 0.086073
7.83043 5.00621 14.71282 -0.001807 -0.002159 -0.063648
11.83662 4.83326 5.90576 -0.285241 0.037200 -0.039241
7.50129 7.59224 16.30936 -0.052861 -0.013984 -0.021703
9.08006 9.75930 2.56888 -0.031904 0.075862 -0.022009
7.26414 8.12248 7.72838 0.042246 0.066649 0.083675
9.13793 6.05712 12.28125 -0.016738 0.051425 0.017882
8.95490 10.91916 13.93218 -0.017955 0.012805 -0.033135
10.31113 14.49507 16.72392 -0.034648 0.000361 -0.002527
10.73395 12.69937 8.24270 -0.011366 0.031807 0.036185
7.36612 14.80647 3.37751 -0.020538 -0.004888 -0.050500
7.00052 12.24426 8.35141 -0.020562 -0.001997 0.014980
11.35060 11.81499 15.58957 -0.028486 0.013308 -0.046287
6.87396 14.27066 10.85081 -0.012464 0.002958 -0.011856
9.46110 15.08637 12.35104 -0.013934 -0.013202 -0.003210
15.44789 0.83299 6.14342 0.007176 -0.122932 0.095410
13.53561 4.96058 1.75132 0.040200 0.296095 -0.088202
15.71978 5.29501 4.11045 0.119946 0.159393 -0.215150
11.66894 0.95069 9.15029 -0.034153 -0.050842 -0.007288
13.94598 1.11522 15.03053 0.031245 -0.026563 -0.070899
12.82436 3.77768 9.60114 -0.010445 -0.068622 0.134060
14.51354 4.95285 11.90815 0.003342 0.034329 0.007439
13.15385 6.50892 15.66372 0.062600 -0.061799 -0.120785
0.08119 7.83488 5.73328 0.073345 0.111005 0.118801
12.06463 9.05265 3.10501 0.002101 0.096883 -0.021646
16.41211 10.72125 4.89513 0.014118 0.096040 0.006774
14.68789 8.74184 7.79848 -0.025818 0.046951 0.083896
14.93486 7.62596 13.18031 0.023468 0.046368 -0.062717
12.15644 8.12194 9.37766 -0.051250 0.063187 0.111388
15.04831 10.72275 12.58138 0.023419 0.028053 -0.073539
13.10618 11.23573 1.31422 0.015272 0.042503 -0.053498
16.26528 13.33978 6.48978 0.047893 0.042886 0.052556
13.40682 13.86028 2.82345 0.004673 0.015248 0.024779
16.00154 15.24176 3.95945 0.028156 -0.036307 0.042829
13.70811 12.35990 7.63061 0.022144 0.023114 0.026286
15.87990 12.47851 15.01435 0.037792 -0.031663 -0.018030
12.18322 15.32133 11.05256 0.001303 -0.031851 -0.029897
13.83208 14.59707 15.03286 0.028202 -0.020295 -0.030709
0.14487 16.63089 0.58013 -0.023753 0.037060 -0.017926
4.55662 2.69257 7.46745 0.001865 0.027676 -0.016944
4.78562 6.10609 6.45334 -0.005678 -0.028452 -0.040868
3.06407 6.27450 4.38238 -0.031403 -0.003241 -0.015030
2.47839 1.68555 8.76467 -0.023659 0.025496 -0.001367
0.51970 16.66878 9.30122 -0.002372 0.050979 -0.033713
2.91152 2.00886 13.56329 -0.006592 0.012220 0.006002
0.11358 2.60952 9.56291 -0.010572 0.030887 0.006230
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15.07801 2.32753 0.07100 0.027341 -0.014749 -0.029623
4.92801 7.79372 1.53140 -0.020211 -0.033490 -0.015457
4.01234 9.10862 4.88922 -0.012469 -0.004396 -0.020183
2.55556 9.23482 13.84103 -0.001118 -0.000719 0.005095
1.51752 14.69032 7.05672 0.003071 0.006902 -0.006051
2.16885 10.68534 9.67889 0.004657 -0.003161 -0.013461
10.97078 3.17521 13.34201 0.001083 0.006386 0.009378
6.63628 2.47948 10.14765 0.001539 0.001709 0.001348
9.17301 10.41800 4.93426 0.012284 0.008730 -0.011391
7.97163 5.90458 6.92457 -0.001899 -0.000509 -0.001535
10.04522 7.91594 13.57882 0.007060 0.000316 -0.015066
9.83727 14.72283 3.48163 0.005555 -0.003577 -0.001084
12.11925 1.98572 1.49525 -0.004345 0.000089 -0.042763
14.64683 2.70151 4.70382 -0.003898 -0.006677 0.004196
0.54979 7.14141 3.42721 0.008908 -0.026154 -0.014476
0.09390 3.08371 3.89619 0.036557 -0.003910 -0.010336
14.68232 6.86127 0.79953 0.000466 -0.003809 0.008726
13.37940 8.57059 5.09853 -0.012004 0.003052 0.001716
10.09505 13.91875 1.29653 0.002219 0.003179 -0.003811
13.76079 1.41319 1.92601 -0.013665 0.006091 -0.021315
11.64304 1.23482 15.35502 -0.039557 -0.012053 -0.017920
15.27634 4.96922 5.49496 -0.076060 -0.039315 0.073486
13.30779 1.74470 5.36883 0.010196 0.003604 0.001009
15.04203 10.36726 4.45742 -0.005762 -0.015057 0.004352
11.95760 9.54358 5.53609 -0.005433 -0.016345 -0.006172
1.17049 12.59161 11.73305 -0.021024 -0.004195 0.012326
1.80473 10.71471 13.21804 -0.004731 -0.000511 -0.000305
9.78640 6.37701 8.90410 0.011543 0.014165 -0.012022
11.61757 1.81161 12.40287 0.008383 0.001709 -0.004115
12.87277 2.47272 3.05391 -0.004164 0.019349 -0.015602
9.51374 0.13531 15.42532 -0.002985 0.001121 -0.007810
5.35207 8.77981 12.72301 0.005979 0.005839 -0.002108
7.00485 9.68119 10.00446 0.001395 0.014396 0.009353
8.95568 12.38319 12.18756 -0.000161 0.001831 -0.001842
5.65222 10.52958 7.83805 -0.001403 0.009155 0.005431
8.74274 9.97127 10.32021 -0.012964 0.002421 -0.008360
7.93572 8.49907 10.95239 -0.004817 -0.001539 -0.014391
7.93120 11.77788 14.58300 -0.003390 -0.000344 0.006849
11.33761 7.12325 12.63679 0.009864 0.015969 -0.004996
4.19336 8.57367 6.82722 -0.002582 -0.004724 0.003011
3.55726 8.55983 0.70406 -0.000535 -0.017850 -0.001183
11.70238 3.61834 6.73692 0.028773 -0.039049 0.043611
8.95800 7.16863 6.17398 -0.022437 0.016012 -0.002835
10.44859 11.79240 9.37799 0.001814 -0.017149 0.005607
9.03978 13.85325 4.81895 0.000683 -0.004266 -0.004023
13.23066 5.32174 5.81876 0.161770 0.019611 -0.008679
7.55787 10.73474 4.26952 0.001823 0.000205 -0.016808
5.18707 10.44098 4.92849 -0.011762 -0.004370 -0.004260
4.06756 13.01071 3.87271 0.000166 0.017921 0.000090
4.43709 1.25574 2.78477 0.011038 0.019533 -0.000544
3.17162 0.56031 5.86433 0.002522 -0.000599 0.008737
14.34107 11.49482 8.66460 0.001228 0.002329 -0.017423
10.13731 8.39947 8.37479 -0.015509 0.002203 0.006009
4.92541 14.35719 5.71973 -0.004874 0.005186 -0.009562
6.16055 13.57967 6.68414 -0.002315 0.003507 -0.001693
11.87770 6.89831 10.16481 0.008451 -0.002175 -0.008267
13.62472 12.46220 11.83616 0.003580 -0.011014 0.001883
13.25198 11.60910 6.44316 -0.003051 -0.006828 -0.008680
12.89575 13.56078 9.95508 0.003087 -0.004742 -0.004230
0.29725 3.09106 1.16755 -0.000311 0.014995 0.043374
2.42827 6.60199 5.05893 0.014768 0.011417 0.011341
1.42881 15.02849 13.28670 0.006748 0.000546 0.008672
5.14348 13.11205 11.79278 -0.004184 0.006675 0.000413
13.57679 14.08317 16.39762 -0.001880 0.005264 0.003611
13.20817 0.18009 12.53659 0.009598 -0.001005 -0.012021
-----------------------------------------------------------------------------------
total drift: 0.075878 -0.016217 -0.051658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0507629701 eV
energy without entropy= -2429.3184860712 energy(sigma->0) = -2429.14000400
d Force = 0.1226266E-07[ 0.149E-07, 0.962E-08] d Energy =-0.7451363E-01 0.745E-01
d Force =-0.6128721E-05[-0.613E-05,-0.613E-05] d Ewald =-0.6128917E-05 0.196E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.1630647E-04 (-0.3178601E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0240439 magnetization
free energy = -0.242905075237E+04 energy without entropy= -0.242931877237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) :-0.6427581E-07 (-0.1804255E-05)
number of electron 1276.0000576 magnetization
augmentation part 63.0240439 magnetization
free energy = -0.242905075244E+04 energy without entropy= -0.242931881046E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4402 2 -89.1518 3 -87.8778 4 -88.6642 5 -88.9248
6 -89.2776 7 -89.2892 8 -88.8797 9 -88.1909 10 -88.9049
11 -88.7450 12 -87.4797 13 -88.5809 14 -88.5400 15 -87.8508
16 -88.3932 17 -89.3141 18 -88.2645 19 -89.4588 20 -89.0568
21 -87.1160 22 -88.6414 23 -87.6459 24 -88.4293 25 -88.9337
26 -88.0800 27 -88.5871 28 -88.2908 29 -88.6255 30 -88.0392
31 -88.0627 32 -88.6052 33 -88.5525 34 -88.1526 35 -87.7834
36 -88.1884 37 -88.4369 38 -88.2173 39 -88.1985 40 -88.4058
41 -88.0074 42 -88.0033 43 -88.6331 44 -89.1553 45 -89.2668
46 -88.6004 47 -87.8460 48 -88.6757 49 -88.1783 50 -88.7116
51 -88.4970 52 -89.2131 53 -89.0258 54 -87.6643 55 -89.1068
56 -88.4478 57 -88.9492 58 -88.4523 59 -88.7733 60 -88.0975
61 -89.2016 62 -89.0710 63 -88.7796 64 -89.1520 65 -89.3883
66 -88.4930 67 -88.6891 68 -88.7420 69 -88.1200 70 -75.1648
71 -75.5304 72 -75.2940 73 -75.1038 74 -75.0881 75 -74.7477
76 -75.1307 77 -75.4330 78 -74.9602 79 -75.3625 80 -75.0186
81 -74.7497 82 -74.6975 83 -75.1746 84 -75.4853 85 -74.8912
86 -74.9958 87 -74.8105 88 -75.2049 89 -75.2621 90 -75.3117
91 -74.9705 92 -75.7075 93 -75.2906 94 -74.9041 95 -75.0502
96 -75.2905 97 -74.2287 98 -74.9954 99 -75.0676 100 -75.3226
101 -75.2082 102 -74.9388 103 -74.9598 104 -75.1436 105 -75.1598
106 -75.2231 107 -74.8751 108 -75.1675 109 -74.8648 110 -75.4140
111 -75.0962 112 -74.7541 113 -74.9896 114 -74.6637 115 -75.1466
116 -74.4484 117 -75.2745 118 -75.0080 119 -74.7042 120 -74.7623
121 -74.7381 122 -75.1692 123 -74.9327 124 -75.4295 125 -74.2109
126 -75.0412 127 -74.9432 128 -74.8472 129 -75.2038 130 -74.8682
131 -74.7144 132 -75.2212 133 -75.1064 134 -75.1618 135 -75.1056
136 -75.0143 137 -74.8129 138 -74.8643 139 -75.2013 140 -75.0656
141 -75.0903 142 -75.4005 143 -75.2177 144 -74.4417 145 -74.8893
146 -75.2499 147 -75.1671 148 -75.1899 149 -75.2732 150 -74.7173
151 -75.1133 152 -75.1134 153 -74.9745 154 -75.1217 155 -74.9178
156 -75.1356 157 -74.7252 158 -75.3016 159 -75.1522 160 -75.2085
161 -75.0689 162 -75.4091 163 -75.3228 164 -74.9780 165 -75.1827
166 -74.8600 167 -74.8641 168 -74.8811 169 -74.7984 170 -74.5736
171 -75.4462 172 -52.3924 173 -52.8063 174 -52.6276 175 -52.6082
176 -52.4043 177 -52.0831 178 -52.3688 179 -52.2930 180 -52.1049
181 -52.7166 182 -52.6556 183 -52.6345 184 -52.6151 185 -52.4850
186 -52.1626 187 -52.1791 188 -52.2707 189 -51.9714 190 -52.3026
191 -52.4201 192 -51.9605 193 -52.4325 194 -52.4956 195 -52.4694
196 -52.3767 197 -52.3871 198 -53.9142 199 -52.3855 200 -52.1571
201 -55.7400 202 -52.3364 203 -52.2603 204 -52.1023 205 -52.2909
206 -54.1400 207 -52.3469 208 -52.7636 209 -52.6778 210 -51.9255
211 -52.3571 212 -52.1000 213 -52.5521 214 -52.0291 215 -52.1270
216 -52.6577 217 -35.5503 218 -34.7435 219 -34.9573 220 -35.2266
221 -34.9651 222 -34.7670 223 -35.1483 224 -35.0579 225 -35.1640
226 -34.9603 227 -35.3088 228 -35.0893 229 -39.5404 230 -37.9531
231 -39.2396 232 -38.6275 233 -38.1664 234 -38.8219 235 -38.9234
236 -37.7936 237 -38.3240 238 -39.4075 239 -38.4643 240 -39.3746
241 -34.7847 242 -35.8098 243 -34.7855 244 -35.2029 245 -34.8267
246 -35.3596 247 -35.2263 248 -39.7465 249 -34.7870 250 -35.1676
251 -34.8749 252 -34.8051 253 -34.9629 254 -34.8363 255 -34.9174
256 -35.1580 257 -38.8044 258 -35.0390 259 -35.0414 260 -35.0278
261 -34.7053 262 -36.2161 263 -36.5724 264 -36.3956 265 -36.2754
266 -36.0891 267 -36.6891 268 -36.4607 269 -36.4495 270 -36.3514
271 -35.9721 272 -35.8959 273 -36.0692 274 -36.3014 275 -36.2647
276 -36.3253 277 -36.0643 278 -36.9823 279 -36.1819 280 -36.0394
281 -36.1283 282 -35.8007 283 -35.8998 284 -35.8170 285 -36.1756
286 -36.5522 287 -36.1640 288 -36.6224 289 -36.3819 290 -36.2198
291 -36.0203 292 -36.7800 293 -36.5441 294 -36.4016 295 -36.3247
296 -35.9891 297 -35.8348 298 -36.1120 299 -36.2162 300 -36.3267
301 -36.1857 302 -36.1194 303 -36.8451 304 -36.1459 305 -35.9481
306 -36.0433 307 -35.7854 308 -35.9346 309 -35.8133 310 -35.8990
311 -36.3768 312 -36.3077 313 -36.5770 314 -36.3539 315 -36.2723
316 -35.9529 317 -36.5125 318 -36.5595 319 -36.4826 320 -36.3671
321 -36.1073 322 -35.7726 323 -36.2208 324 -36.2474 325 -36.3433
326 -36.2071 327 -35.9267 328 -36.2013 329 -36.1421 330 -36.1016
331 -35.9604 332 -36.0472 333 -35.9505 334 -35.9641 335 -36.4646
336 -35.1751 337 -34.6640 338 -35.1215 339 -35.1771 340 -36.8887
341 -36.5824 342 -35.8372 343 -36.2574 344 -36.4695 345 -36.2642
346 -36.3008 347 -35.8988 348 -36.5055 349 -36.3904 350 -36.4004
351 -36.2816 352 -35.9239 353 -39.4834 354 -36.1090 355 -36.9381
356 -36.7278 357 -36.4910 358 -36.3650 359 -36.7284 360 -36.3380
361 -35.9806 362 -36.1288 363 -36.5120 364 -36.2939 365 -36.3398
366 -35.7867 367 -36.5460 368 -36.3367 369 -36.0698 370 -36.2449
371 -36.1255 372 -36.3312 373 -36.2937 374 -36.7270 375 -36.7490
376 -36.5181 377 -36.4825 378 -35.0310 379 -36.4723 380 -38.0491
381 -35.0730 382 -36.2578 383 -35.3977 384 -36.4327 385 -34.8018
386 -36.3413 387 -35.0137 388 -35.8168 389 -36.4989 390 -38.5776
391 -39.2223 392 -36.2450 393 -38.6981 394 -39.1764 395 -36.2335
396 -36.2200 397 -34.8847 398 -36.2373 399 -35.2812 400 -35.9978
401 -34.9059 402 -36.1593 403 -34.6831 404 -36.1109 405 -35.0317
406 -36.3148 407 -36.1369 408 -35.1737 409 -35.5436 410 -38.7647
411 -35.1370 412 -38.5911 413 -35.4818 414 -39.2037 415 -34.7565
416 -38.6866 417 -35.1590 418 -38.5611 419 -34.6901 420 -39.0962
421 -34.9309 422 -39.2375 423 -34.8058 424 -38.3022
E-fermi : -0.8825 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0175 2.00000
2 -20.5867 2.00000
3 -20.4432 2.00000
4 -20.4073 2.00000
5 -20.3520 2.00000
6 -20.3404 2.00000
7 -20.2786 2.00000
8 -20.2722 2.00000
9 -20.2497 2.00000
10 -20.2059 2.00000
11 -20.1109 2.00000
12 -20.0988 2.00000
13 -20.0877 2.00000
14 -20.0455 2.00000
15 -20.0062 2.00000
16 -20.0005 2.00000
17 -19.9488 2.00000
18 -19.8636 2.00000
19 -19.8253 2.00000
20 -19.8212 2.00000
21 -19.8054 2.00000
22 -19.7862 2.00000
23 -19.7590 2.00000
24 -19.7350 2.00000
25 -19.7140 2.00000
26 -19.6724 2.00000
27 -19.6545 2.00000
28 -19.6317 2.00000
29 -19.5935 2.00000
30 -19.5822 2.00000
31 -19.5645 2.00000
32 -19.5418 2.00000
33 -19.5249 2.00000
34 -19.5107 2.00000
35 -19.4916 2.00000
36 -19.4644 2.00000
37 -19.4384 2.00000
38 -19.4162 2.00000
39 -19.4010 2.00000
40 -19.3970 2.00000
41 -19.3868 2.00000
42 -19.3715 2.00000
43 -19.3306 2.00000
44 -19.3160 2.00000
45 -19.2864 2.00000
46 -19.2795 2.00000
47 -19.2694 2.00000
48 -19.2150 2.00000
49 -19.2019 2.00000
50 -19.1874 2.00000
51 -19.1653 2.00000
52 -19.1649 2.00000
53 -19.1603 2.00000
54 -19.1459 2.00000
55 -19.1214 2.00000
56 -19.1060 2.00000
57 -19.0918 2.00000
58 -19.0660 2.00000
59 -19.0349 2.00000
60 -19.0184 2.00000
61 -19.0097 2.00000
62 -18.9958 2.00000
63 -18.9908 2.00000
64 -18.9875 2.00000
65 -18.9658 2.00000
66 -18.9623 2.00000
67 -18.9418 2.00000
68 -18.9375 2.00000
69 -18.9144 2.00000
70 -18.9070 2.00000
71 -18.8981 2.00000
72 -18.8937 2.00000
73 -18.8765 2.00000
74 -18.8726 2.00000
75 -18.8265 2.00000
76 -18.8181 2.00000
77 -18.7991 2.00000
78 -18.7912 2.00000
79 -18.7837 2.00000
80 -18.7751 2.00000
81 -18.7624 2.00000
82 -18.7564 2.00000
83 -18.7277 2.00000
84 -18.7179 2.00000
85 -18.7131 2.00000
86 -18.7085 2.00000
87 -18.6920 2.00000
88 -18.6843 2.00000
89 -18.6827 2.00000
90 -18.6738 2.00000
91 -18.6570 2.00000
92 -18.6257 2.00000
93 -18.6047 2.00000
94 -18.5979 2.00000
95 -18.5859 2.00000
96 -18.5580 2.00000
97 -18.5354 2.00000
98 -18.5142 2.00000
99 -18.4983 2.00000
100 -18.4589 2.00000
101 -18.4308 2.00000
102 -18.4273 2.00000
103 -12.3596 2.00000
104 -12.3082 2.00000
105 -12.2010 2.00000
106 -12.1719 2.00000
107 -12.1164 2.00000
108 -12.0270 2.00000
109 -11.9649 2.00000
110 -11.9307 2.00000
111 -11.9162 2.00000
112 -11.8956 2.00000
113 -11.8614 2.00000
114 -11.8231 2.00000
115 -11.8042 2.00000
116 -11.8028 2.00000
117 -11.7918 2.00000
118 -11.7761 2.00000
119 -11.7549 2.00000
120 -11.7111 2.00000
121 -11.6991 2.00000
122 -11.6751 2.00000
123 -11.6456 2.00000
124 -11.5834 2.00000
125 -11.5810 2.00000
126 -11.5729 2.00000
127 -11.5210 2.00000
128 -11.5042 2.00000
129 -11.4747 2.00000
130 -11.4574 2.00000
131 -11.4454 2.00000
132 -11.4344 2.00000
133 -11.3534 2.00000
134 -11.3391 2.00000
135 -11.2724 2.00000
136 -11.2621 2.00000
137 -11.2160 2.00000
138 -11.1367 2.00000
139 -11.1337 2.00000
140 -11.0836 2.00000
141 -11.0778 2.00000
142 -11.0095 2.00000
143 -11.0055 2.00000
144 -10.9363 2.00000
145 -10.9175 2.00000
146 -10.8617 2.00000
147 -10.8434 2.00000
148 -10.1655 2.00000
149 -9.9637 2.00000
150 -9.8582 2.00000
151 -9.7280 2.00000
152 -9.6746 2.00000
153 -9.5773 2.00000
154 -9.5443 2.00000
155 -9.5268 2.00000
156 -9.4418 2.00000
157 -9.4127 2.00000
158 -9.3439 2.00000
159 -9.1946 2.00000
160 -9.1515 2.00000
161 -9.1386 2.00000
162 -9.0542 2.00000
163 -9.0388 2.00000
164 -9.0020 2.00000
165 -8.9727 2.00000
166 -8.9281 2.00000
167 -8.8904 2.00000
168 -8.8014 2.00000
169 -8.7597 2.00000
170 -8.7149 2.00000
171 -8.6810 2.00000
172 -8.6144 2.00000
173 -8.5765 2.00000
174 -8.5146 2.00000
175 -8.5073 2.00000
176 -8.4714 2.00000
177 -8.4088 2.00000
178 -8.3717 2.00000
179 -8.3379 2.00000
180 -8.2420 2.00000
181 -8.2047 2.00000
182 -8.1928 2.00000
183 -8.1261 2.00000
184 -8.1138 2.00000
185 -8.0578 2.00000
186 -8.0343 2.00000
187 -8.0047 2.00000
188 -7.9294 2.00000
189 -7.9154 2.00000
190 -7.8859 2.00000
191 -7.8409 2.00000
192 -7.8354 2.00000
193 -7.7764 2.00000
194 -7.7605 2.00000
195 -7.7400 2.00000
196 -7.7233 2.00000
197 -7.7188 2.00000
198 -7.6579 2.00000
199 -7.6487 2.00000
200 -7.6109 2.00000
201 -7.5636 2.00000
202 -7.5496 2.00000
203 -7.5368 2.00000
204 -7.5190 2.00000
205 -7.5165 2.00000
206 -7.4424 2.00000
207 -7.3793 2.00000
208 -7.3343 2.00000
209 -7.3133 2.00000
210 -7.3031 2.00000
211 -7.2205 2.00000
212 -7.2008 2.00000
213 -7.1444 2.00000
214 -7.0889 2.00000
215 -7.0822 2.00000
216 -7.0498 2.00000
217 -7.0296 2.00000
218 -7.0049 2.00000
219 -6.9812 2.00000
220 -6.9718 2.00000
221 -6.9444 2.00000
222 -6.9010 2.00000
223 -6.8700 2.00000
224 -6.8392 2.00000
225 -6.8122 2.00000
226 -6.7666 2.00000
227 -6.7595 2.00000
228 -6.7406 2.00000
229 -6.6974 2.00000
230 -6.6730 2.00000
231 -6.6550 2.00000
232 -6.6488 2.00000
233 -6.5981 2.00000
234 -6.5868 2.00000
235 -6.5661 2.00000
236 -6.5583 2.00000
237 -6.5437 2.00000
238 -6.5371 2.00000
239 -6.5155 2.00000
240 -6.4739 2.00000
241 -6.4631 2.00000
242 -6.3932 2.00000
243 -6.3518 2.00000
244 -6.2880 2.00000
245 -6.2598 2.00000
246 -6.2348 2.00000
247 -6.2154 2.00000
248 -6.1593 2.00000
249 -6.1487 2.00000
250 -6.0826 2.00000
251 -6.0161 2.00000
252 -5.9191 2.00000
253 -5.9087 2.00000
254 -5.8900 2.00000
255 -5.8683 2.00000
256 -5.8199 2.00000
257 -5.8070 2.00000
258 -5.7515 2.00000
259 -5.7270 2.00000
260 -5.6947 2.00000
261 -5.6862 2.00000
262 -5.6489 2.00000
263 -5.6337 2.00000
264 -5.6103 2.00000
265 -5.5833 2.00000
266 -5.5678 2.00000
267 -5.5422 2.00000
268 -5.5190 2.00000
269 -5.4840 2.00000
270 -5.4518 2.00000
271 -5.4416 2.00000
272 -5.3769 2.00000
273 -5.3462 2.00000
274 -5.3344 2.00000
275 -5.3049 2.00000
276 -5.2708 2.00000
277 -5.2690 2.00000
278 -5.2412 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75603 -9192.55970 -8239.62757 -593.24564 -252.44574 -628.33143
Hartree 10532.93634 10754.51982 11576.47292 -381.96711 -140.74103 -555.10908
E(xc) -5347.59692 -5348.30823 -5348.45811 -0.27690 -0.92178 -0.31224
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9592628 -28.1243382 -37.4191914 1.7571210 -3.1490344 -5.8562550
in kB -7.5435216 -9.6613695 -12.8543695 0.6036123 -1.0817672 -2.0117609
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
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-----------------------------------------------------------------------------------------------
0.128E+03 0.842E+02 0.161E+02 -.483E-12 0.141E-11 0.158E-11 -.127E+03 -.842E+02 -.162E+02 0.990E-02 -.228E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 0.041626 -0.052010 -0.026734
3.83292 1.28107 7.95567 0.032096 -0.046186 0.037583
1.11262 4.07389 1.93561 0.021003 0.070068 -0.280032
4.31993 5.42593 5.02790 0.034353 0.011670 0.044353
0.85223 1.43849 8.63806 0.000969 -0.075347 0.041676
2.92065 1.27658 15.01515 0.044584 -0.052411 -0.034120
0.12237 3.15142 11.11160 0.004821 -0.022999 0.000335
2.89346 3.40098 12.69643 0.005384 -0.014939 -0.015857
0.96677 6.21011 16.45968 0.019512 0.057446 -0.109477
4.50328 7.31264 7.52990 0.027505 0.044326 0.022638
1.39497 10.84162 2.37542 0.058803 -0.011536 -0.003288
4.36757 9.95367 2.62605 -0.083357 -0.113385 -0.204282
1.68924 6.49663 8.04308 0.053259 0.014637 0.051284
3.53340 5.55555 14.79668 0.018705 0.005570 -0.013153
0.33126 12.00396 10.64712 0.059140 -0.014147 -0.063041
4.24043 10.74987 12.90165 -0.003786 0.015424 -0.001586
1.65686 12.86531 16.76007 0.031154 -0.003965 -0.000112
3.93146 14.29032 4.60514 -0.001452 -0.044535 0.025721
1.18060 15.71498 1.43537 0.011376 -0.056088 0.011903
3.44070 0.21461 3.04010 0.028734 -0.065680 -0.003649
2.22118 12.63438 8.16578 -0.012291 -0.087611 -0.047469
4.26193 12.85070 15.16668 -0.005216 0.031508 -0.020012
0.67254 16.10432 10.86574 -0.005505 -0.034115 0.015443
2.85906 15.24775 13.58517 -0.005035 0.001782 -0.060370
5.75460 1.06652 16.09758 0.005393 -0.077872 0.030126
10.74193 0.17394 6.25138 0.042639 -0.082638 -0.019374
8.00385 3.11762 0.31140 -0.054460 -0.027174 -0.065386
10.72549 4.76768 2.95084 -0.151697 0.057329 -0.076958
6.47281 0.25528 9.14875 0.034136 0.006029 0.022444
9.42037 1.29906 13.41368 -0.034404 0.027493 -0.020580
8.15150 2.71605 8.21255 -0.048948 -0.045341 0.071028
9.91350 5.04029 9.46397 -0.089155 0.021760 0.086180
7.83043 5.00621 14.71282 -0.002533 -0.001834 -0.063762
11.83662 4.83326 5.90576 -0.283748 0.036730 -0.038464
7.50129 7.59224 16.30936 -0.052901 -0.014118 -0.022072
9.08006 9.75930 2.56888 -0.033438 0.075695 -0.021989
7.26414 8.12248 7.72838 0.041814 0.065923 0.084385
9.13793 6.05712 12.28125 -0.017033 0.051267 0.018255
8.95490 10.91916 13.93218 -0.018497 0.012666 -0.033450
10.31113 14.49507 16.72392 -0.034902 0.000441 -0.002325
10.73395 12.69937 8.24270 -0.010989 0.032477 0.036397
7.36612 14.80647 3.37751 -0.020212 -0.003943 -0.049281
7.00052 12.24426 8.35141 -0.020684 -0.001839 0.014940
11.35060 11.81499 15.58957 -0.028777 0.013113 -0.046702
6.87396 14.27066 10.85081 -0.012737 0.003049 -0.011859
9.46110 15.08637 12.35104 -0.014341 -0.013397 -0.003441
15.44789 0.83299 6.14342 0.006481 -0.123754 0.096557
13.53561 4.96058 1.75132 0.040780 0.290875 -0.089189
15.71978 5.29501 4.11045 0.120192 0.158155 -0.214031
11.66894 0.95069 9.15029 -0.033686 -0.050874 -0.006979
13.94598 1.11522 15.03053 0.031629 -0.026564 -0.070745
12.82436 3.77768 9.60114 -0.010139 -0.069071 0.133983
14.51354 4.95285 11.90815 0.003679 0.034607 0.007227
13.15385 6.50892 15.66372 0.060653 -0.060602 -0.121031
0.08119 7.83488 5.73328 0.073809 0.111395 0.118690
12.06463 9.05265 3.10501 0.002003 0.097108 -0.021543
16.41211 10.72125 4.89513 0.014568 0.096617 0.006840
14.68789 8.74184 7.79848 -0.025553 0.046830 0.084381
14.93486 7.62596 13.18031 0.023749 0.046167 -0.061602
12.15644 8.12194 9.37766 -0.050929 0.063246 0.110837
15.04831 10.72275 12.58138 0.023890 0.027639 -0.073968
13.10618 11.23573 1.31422 0.015805 0.042984 -0.053572
16.26528 13.33978 6.48978 0.046918 0.042429 0.051082
13.40682 13.86028 2.82345 0.005379 0.016072 0.025446
16.00154 15.24176 3.95945 0.028317 -0.034453 0.043647
13.70811 12.35990 7.63061 0.022814 0.023768 0.026958
15.87990 12.47851 15.01435 0.038492 -0.032091 -0.018270
12.18322 15.32133 11.05256 0.001399 -0.031376 -0.030998
13.83208 14.59707 15.03286 0.027129 -0.021073 -0.030365
0.14487 16.63089 0.58013 -0.024246 0.037164 -0.018339
4.55662 2.69257 7.46745 0.001941 0.027815 -0.016922
4.78562 6.10609 6.45334 -0.005601 -0.028106 -0.040697
3.06407 6.27450 4.38238 -0.031291 -0.002987 -0.014727
2.47839 1.68555 8.76467 -0.023297 0.025200 -0.000824
0.51970 16.66878 9.30122 -0.001910 0.049583 -0.031812
2.91152 2.00886 13.56329 -0.006560 0.011609 0.005776
0.11358 2.60952 9.56291 -0.010527 0.030904 0.006876
2.65319 4.62943 13.75228 -0.002159 -0.000750 -0.008669
1.62079 3.41540 11.65728 -0.014070 0.011438 -0.001600
1.58813 1.69058 15.85969 -0.032908 0.017291 0.023608
0.94371 5.55873 1.20523 0.017313 -0.081782 0.127680
2.96213 10.84944 2.75109 -0.023787 0.041147 0.027617
3.23349 6.92948 8.47424 -0.026492 -0.019984 -0.004183
1.36737 7.16712 6.53129 -0.076548 0.019027 -0.081306
4.58977 11.47188 14.33671 -0.000867 -0.003469 0.011760
5.45166 9.71432 12.46886 0.004605 -0.008975 0.005595
2.49292 6.25912 15.84120 -0.043037 0.004327 0.034180
1.08861 11.79215 1.08262 -0.006910 0.010980 -0.005347
4.21196 15.55973 3.57871 -0.013332 0.043698 -0.018936
1.55126 14.35705 0.63959 -0.018603 0.016347 0.006996
3.56661 0.25204 6.71737 -0.011476 0.000672 -0.024351
2.46399 0.81665 4.25725 -0.019016 0.041765 0.002023
2.55388 16.56746 1.70967 -0.009762 0.021603 0.006820
3.51157 13.85341 14.11565 0.017906 -0.026540 0.031193
2.95846 16.34365 14.81306 -0.007655 0.050421 0.028512
5.58376 13.98789 11.82897 0.010987 -0.012817 0.003886
3.67248 15.78692 12.28213 0.000879 -0.003420 0.018361
3.20222 12.51554 16.38853 -0.027584 -0.000694 0.014092
0.77118 12.77684 15.39066 -0.016088 -0.000305 0.008175
5.75383 0.13971 0.72040 -0.018765 0.025683 -0.027856
6.75899 2.31862 16.36382 0.046390 0.048752 0.024170
11.29978 4.35362 4.42721 0.128205 0.029418 0.110091
11.97197 5.37553 2.05651 0.021647 -0.075076 0.023809
9.41608 15.97090 6.78705 -0.015402 0.015064 0.002962
4.86642 0.56334 8.97853 -0.025044 0.012912 -0.010771
6.69025 15.77023 10.27270 -0.001986 0.006325 -0.011874
9.66513 5.08029 11.07648 0.020170 -0.013203 -0.050381
11.39921 4.41961 9.18973 0.029238 -0.014946 -0.064464
8.77240 4.12565 8.76746 0.028219 0.031483 -0.034287
4.24655 1.72773 15.88838 -0.034719 0.026326 -0.006550
8.46245 4.31886 16.06299 0.012487 -0.015237 0.052891
7.29395 6.50649 15.06643 0.015879 0.017659 0.026341
10.50172 8.92990 2.63593 0.044220 -0.042903 0.016572
9.30412 11.22138 1.83815 -0.011712 -0.037410 0.003647
5.86239 7.54165 8.41708 -0.032087 -0.027443 -0.035539
7.15316 2.99445 6.94231 0.012056 0.010597 -0.030486
8.36538 8.48348 8.91242 -0.003146 -0.047922 -0.079763
10.27729 10.78611 14.92365 0.033578 -0.004402 0.025419
9.35242 11.52773 12.45312 0.006749 -0.009703 0.015039
9.04637 5.11016 13.62462 0.006713 0.004904 0.023734
4.64003 4.66715 15.61882 -0.000548 0.010428 0.006765
8.93738 15.34533 16.31488 0.028135 -0.009015 -0.007043
12.94207 13.05536 4.16975 -0.010098 -0.014867 -0.008631
7.33426 15.53490 1.84363 0.022695 -0.010274 -0.000627
9.84124 14.02770 8.51628 0.008010 -0.006240 -0.020762
6.97781 13.12663 6.96521 0.009930 0.002533 -0.022712
5.69665 11.24024 8.50397 -0.004453 -0.020012 -0.008482
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3.17162 0.56031 5.86433 0.002413 -0.000608 0.008617
14.34107 11.49482 8.66460 0.001123 0.002234 -0.017383
10.13731 8.39947 8.37479 -0.015600 0.002142 0.006094
4.92541 14.35719 5.71973 -0.004807 0.005116 -0.009481
6.16055 13.57967 6.68414 -0.002275 0.003469 -0.001678
11.87770 6.89831 10.16481 0.008240 -0.002626 -0.007932
13.62472 12.46220 11.83616 0.003671 -0.011166 0.001860
13.25198 11.60910 6.44316 -0.003201 -0.007080 -0.009009
12.89575 13.56078 9.95508 0.003189 -0.004666 -0.004097
0.29725 3.09106 1.16755 -0.000387 0.014865 0.043746
2.42827 6.60199 5.05893 0.014826 0.011435 0.011390
1.42881 15.02849 13.28670 0.006810 0.000563 0.008642
5.14348 13.11205 11.79278 -0.004254 0.006589 0.000450
13.57679 14.08317 16.39762 -0.001652 0.005493 0.002786
13.20817 0.18009 12.53659 0.009686 -0.000800 -0.012138
-----------------------------------------------------------------------------------
total drift: 0.076570 -0.012240 -0.053342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0507524388 eV
energy without entropy= -2429.3188104554 energy(sigma->0) = -2429.14010511
d Force = 0.4874267E-08[ 0.488E-08, 0.487E-08] d Energy =-0.1053129E-04 0.105E-04
d Force =-0.2001457E-05[-0.200E-05,-0.200E-05] d Ewald =-0.1993380E-05-0.808E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) : 0.5155307E-06 (-0.4418426E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0239918 magnetization
free energy = -0.242905075186E+04 energy without entropy= -0.242931889525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.5180918E-06 (-0.3361842E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0239918 magnetization
free energy = -0.242905075134E+04 energy without entropy= -0.242931888480E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4402 2 -89.1518 3 -87.8776 4 -88.6643 5 -88.9246
6 -89.2776 7 -89.2891 8 -88.8795 9 -88.1904 10 -88.9051
11 -88.7450 12 -87.4798 13 -88.5810 14 -88.5396 15 -87.8510
16 -88.3931 17 -89.3140 18 -88.2645 19 -89.4586 20 -89.0567
21 -87.1162 22 -88.6413 23 -87.6460 24 -88.4294 25 -88.9338
26 -88.0800 27 -88.5871 28 -88.2909 29 -88.6256 30 -88.0392
31 -88.0628 32 -88.6053 33 -88.5524 34 -88.1526 35 -87.7834
36 -88.1884 37 -88.4370 38 -88.2173 39 -88.1985 40 -88.4059
41 -88.0074 42 -88.0034 43 -88.6333 44 -89.1553 45 -89.2670
46 -88.6005 47 -87.8454 48 -88.6758 49 -88.1784 50 -88.7117
51 -88.4971 52 -89.2131 53 -89.0257 54 -87.6645 55 -89.1070
56 -88.4479 57 -88.9493 58 -88.4524 59 -88.7733 60 -88.0976
61 -89.2017 62 -89.0710 63 -88.7796 64 -89.1519 65 -89.3879
66 -88.4930 67 -88.6891 68 -88.7420 69 -88.1198 70 -75.1648
71 -75.5304 72 -75.2941 73 -75.1039 74 -75.0881 75 -74.7476
76 -75.1307 77 -75.4329 78 -74.9602 79 -75.3625 80 -75.0186
81 -74.7497 82 -74.6976 83 -75.1747 84 -75.4853 85 -74.8912
86 -74.9957 87 -74.8105 88 -75.2050 89 -75.2622 90 -75.3118
91 -74.9706 92 -75.7075 93 -75.2906 94 -74.9042 95 -75.0503
96 -75.2905 97 -74.2287 98 -74.9954 99 -75.0676 100 -75.3227
101 -75.2082 102 -74.9386 103 -74.9599 104 -75.1437 105 -75.1599
106 -75.2232 107 -74.8750 108 -75.1674 109 -74.8648 110 -75.4141
111 -75.0961 112 -74.7540 113 -74.9895 114 -74.6638 115 -75.1466
116 -74.4484 117 -75.2746 118 -75.0080 119 -74.7043 120 -74.7622
121 -74.7380 122 -75.1692 123 -74.9326 124 -75.4296 125 -74.2106
126 -75.0413 127 -74.9433 128 -74.8472 129 -75.2038 130 -74.8680
131 -74.7143 132 -75.2211 133 -75.1064 134 -75.1618 135 -75.1060
136 -75.0143 137 -74.8128 138 -74.8643 139 -75.2012 140 -75.0657
141 -75.0903 142 -75.4005 143 -75.2176 144 -74.4416 145 -74.8891
146 -75.2500 147 -75.1672 148 -75.1901 149 -75.2732 150 -74.7171
151 -75.1132 152 -75.1134 153 -74.9746 154 -75.1218 155 -74.9181
156 -75.1356 157 -74.7253 158 -75.3014 159 -75.1522 160 -75.2084
161 -75.0690 162 -75.4091 163 -75.3228 164 -74.9779 165 -75.1824
166 -74.8599 167 -74.8641 168 -74.8810 169 -74.7983 170 -74.5735
171 -75.4462 172 -52.3923 173 -52.8064 174 -52.6274 175 -52.6082
176 -52.4042 177 -52.0830 178 -52.3687 179 -52.2930 180 -52.1048
181 -52.7166 182 -52.6555 183 -52.6346 184 -52.6150 185 -52.4849
186 -52.1628 187 -52.1791 188 -52.2709 189 -51.9716 190 -52.3027
191 -52.4201 192 -51.9605 193 -52.4326 194 -52.4956 195 -52.4693
196 -52.3766 197 -52.3872 198 -53.9143 199 -52.3855 200 -52.1572
201 -55.7402 202 -52.3364 203 -52.2603 204 -52.1023 205 -52.2909
206 -54.1398 207 -52.3467 208 -52.7637 209 -52.6777 210 -51.9253
211 -52.3571 212 -52.1003 213 -52.5520 214 -52.0294 215 -52.1270
216 -52.6576 217 -35.5504 218 -34.7438 219 -34.9574 220 -35.2268
221 -34.9651 222 -34.7670 223 -35.1484 224 -35.0580 225 -35.1642
226 -34.9604 227 -35.3088 228 -35.0895 229 -39.5405 230 -37.9533
231 -39.2397 232 -38.6275 233 -38.1666 234 -38.8215 235 -38.9234
236 -37.7936 237 -38.3240 238 -39.4075 239 -38.4644 240 -39.3746
241 -34.7847 242 -35.8098 243 -34.7848 244 -35.2028 245 -34.8269
246 -35.3595 247 -35.2263 248 -39.7463 249 -34.7872 250 -35.1677
251 -34.8750 252 -34.8050 253 -34.9629 254 -34.8363 255 -34.9174
256 -35.1581 257 -38.8045 258 -35.0391 259 -35.0415 260 -35.0277
261 -34.7050 262 -36.2159 263 -36.5724 264 -36.3955 265 -36.2750
266 -36.0891 267 -36.6891 268 -36.4603 269 -36.4495 270 -36.3511
271 -35.9724 272 -35.8960 273 -36.0694 274 -36.3015 275 -36.2647
276 -36.3253 277 -36.0644 278 -36.9824 279 -36.1818 280 -36.0394
281 -36.1284 282 -35.8001 283 -35.9000 284 -35.8171 285 -36.1757
286 -36.5522 287 -36.1638 288 -36.6225 289 -36.3819 290 -36.2194
291 -36.0204 292 -36.7800 293 -36.5437 294 -36.4016 295 -36.3244
296 -35.9894 297 -35.8350 298 -36.1120 299 -36.2162 300 -36.3268
301 -36.1856 302 -36.1195 303 -36.8452 304 -36.1457 305 -35.9481
306 -36.0434 307 -35.7848 308 -35.9348 309 -35.8134 310 -35.8991
311 -36.3767 312 -36.3074 313 -36.5770 314 -36.3538 315 -36.2718
316 -35.9530 317 -36.5125 318 -36.5591 319 -36.4826 320 -36.3668
321 -36.1076 322 -35.7728 323 -36.2209 324 -36.2474 325 -36.3434
326 -36.2071 327 -35.9268 328 -36.2012 329 -36.1421 330 -36.1017
331 -35.9597 332 -36.0473 333 -35.9506 334 -35.9642 335 -36.4646
336 -35.1752 337 -34.6640 338 -35.1216 339 -35.1772 340 -36.8882
341 -36.5824 342 -35.8373 343 -36.2574 344 -36.4693 345 -36.2643
346 -36.3011 347 -35.8988 348 -36.5057 349 -36.3905 350 -36.4006
351 -36.2816 352 -35.9239 353 -39.4833 354 -36.1085 355 -36.9382
356 -36.7278 357 -36.4910 358 -36.3652 359 -36.7279 360 -36.3380
361 -35.9807 362 -36.1288 363 -36.5118 364 -36.2940 365 -36.3401
366 -35.7868 367 -36.5462 368 -36.3367 369 -36.0700 370 -36.2450
371 -36.1256 372 -36.3312 373 -36.2933 374 -36.7271 375 -36.7489
376 -36.5181 377 -36.4827 378 -35.0311 379 -36.4723 380 -38.0492
381 -35.0733 382 -36.2573 383 -35.3977 384 -36.4328 385 -34.8020
386 -36.3411 387 -35.0138 388 -35.8169 389 -36.4989 390 -38.5776
391 -39.2221 392 -36.2451 393 -38.6981 394 -39.1766 395 -36.2336
396 -36.2201 397 -34.8847 398 -36.2373 399 -35.2814 400 -35.9978
401 -34.9060 402 -36.1594 403 -34.6831 404 -36.1109 405 -35.0317
406 -36.3149 407 -36.1370 408 -35.1738 409 -35.5435 410 -38.7647
411 -35.1370 412 -38.5913 413 -35.4819 414 -39.2039 415 -34.7566
416 -38.6866 417 -35.1590 418 -38.5611 419 -34.6898 420 -39.0963
421 -34.9310 422 -39.2376 423 -34.8055 424 -38.3022
E-fermi : -0.8826 XC(G=0): -7.8358 alpha+bet : -7.3845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0176 2.00000
2 -20.5866 2.00000
3 -20.4432 2.00000
4 -20.4073 2.00000
5 -20.3521 2.00000
6 -20.3403 2.00000
7 -20.2785 2.00000
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9 -20.2496 2.00000
10 -20.2059 2.00000
11 -20.1109 2.00000
12 -20.0988 2.00000
13 -20.0878 2.00000
14 -20.0455 2.00000
15 -20.0063 2.00000
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17 -19.9489 2.00000
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19 -19.8253 2.00000
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23 -19.7589 2.00000
24 -19.7350 2.00000
25 -19.7140 2.00000
26 -19.6724 2.00000
27 -19.6545 2.00000
28 -19.6317 2.00000
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31 -19.5646 2.00000
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35 -19.4916 2.00000
36 -19.4643 2.00000
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51 -19.1653 2.00000
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91 -18.6570 2.00000
92 -18.6258 2.00000
93 -18.6047 2.00000
94 -18.5979 2.00000
95 -18.5858 2.00000
96 -18.5581 2.00000
97 -18.5352 2.00000
98 -18.5141 2.00000
99 -18.4983 2.00000
100 -18.4589 2.00000
101 -18.4309 2.00000
102 -18.4272 2.00000
103 -12.3596 2.00000
104 -12.3081 2.00000
105 -12.2012 2.00000
106 -12.1718 2.00000
107 -12.1165 2.00000
108 -12.0271 2.00000
109 -11.9649 2.00000
110 -11.9306 2.00000
111 -11.9161 2.00000
112 -11.8957 2.00000
113 -11.8613 2.00000
114 -11.8232 2.00000
115 -11.8043 2.00000
116 -11.8028 2.00000
117 -11.7918 2.00000
118 -11.7761 2.00000
119 -11.7549 2.00000
120 -11.7111 2.00000
121 -11.6992 2.00000
122 -11.6750 2.00000
123 -11.6456 2.00000
124 -11.5835 2.00000
125 -11.5810 2.00000
126 -11.5729 2.00000
127 -11.5209 2.00000
128 -11.5041 2.00000
129 -11.4747 2.00000
130 -11.4574 2.00000
131 -11.4454 2.00000
132 -11.4343 2.00000
133 -11.3533 2.00000
134 -11.3392 2.00000
135 -11.2723 2.00000
136 -11.2621 2.00000
137 -11.2161 2.00000
138 -11.1368 2.00000
139 -11.1337 2.00000
140 -11.0838 2.00000
141 -11.0779 2.00000
142 -11.0096 2.00000
143 -11.0056 2.00000
144 -10.9363 2.00000
145 -10.9172 2.00000
146 -10.8619 2.00000
147 -10.8436 2.00000
148 -10.1654 2.00000
149 -9.9638 2.00000
150 -9.8582 2.00000
151 -9.7280 2.00000
152 -9.6745 2.00000
153 -9.5773 2.00000
154 -9.5443 2.00000
155 -9.5268 2.00000
156 -9.4418 2.00000
157 -9.4127 2.00000
158 -9.3439 2.00000
159 -9.1947 2.00000
160 -9.1515 2.00000
161 -9.1386 2.00000
162 -9.0541 2.00000
163 -9.0388 2.00000
164 -9.0019 2.00000
165 -8.9728 2.00000
166 -8.9281 2.00000
167 -8.8904 2.00000
168 -8.8014 2.00000
169 -8.7597 2.00000
170 -8.7148 2.00000
171 -8.6810 2.00000
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174 -8.5145 2.00000
175 -8.5073 2.00000
176 -8.4714 2.00000
177 -8.4088 2.00000
178 -8.3716 2.00000
179 -8.3379 2.00000
180 -8.2420 2.00000
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183 -8.1262 2.00000
184 -8.1137 2.00000
185 -8.0578 2.00000
186 -8.0343 2.00000
187 -8.0047 2.00000
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190 -7.8859 2.00000
191 -7.8410 2.00000
192 -7.8354 2.00000
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194 -7.7604 2.00000
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200 -7.6109 2.00000
201 -7.5636 2.00000
202 -7.5496 2.00000
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207 -7.3792 2.00000
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209 -7.3132 2.00000
210 -7.3031 2.00000
211 -7.2205 2.00000
212 -7.2008 2.00000
213 -7.1444 2.00000
214 -7.0890 2.00000
215 -7.0822 2.00000
216 -7.0499 2.00000
217 -7.0296 2.00000
218 -7.0049 2.00000
219 -6.9812 2.00000
220 -6.9718 2.00000
221 -6.9445 2.00000
222 -6.9009 2.00000
223 -6.8699 2.00000
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225 -6.8122 2.00000
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230 -6.6730 2.00000
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240 -6.4739 2.00000
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247 -6.2153 2.00000
248 -6.1592 2.00000
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250 -6.0827 2.00000
251 -6.0161 2.00000
252 -5.9191 2.00000
253 -5.9087 2.00000
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255 -5.8683 2.00000
256 -5.8198 2.00000
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258 -5.7515 2.00000
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281 -5.1803 2.00000
282 -5.1715 2.00000
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286 -5.0765 2.00000
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288 -5.0307 2.00000
289 -5.0143 2.00000
290 -4.9891 2.00000
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294 -4.9227 2.00000
295 -4.8955 2.00000
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299 -4.8549 2.00000
300 -4.8375 2.00000
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304 -4.7892 2.00000
305 -4.7807 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
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Hartree 10532.92578 10754.52737 11576.46283 -381.97252 -140.72859 -555.10442
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Total -21.9542339 -28.1210571 -37.4105965 1.7577553 -3.1501330 -5.8546014
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.304E+02 0.188E+02 0.105E+02 -.334E+02 -.195E+02 -.114E+02 0.299E+01 0.714E+00 0.953E+00 0.304E-04 0.507E-04 0.257E-03
0.231E+02 -.286E+02 -.282E+02 -.249E+02 0.326E+02 0.314E+02 0.173E+01 -.401E+01 -.325E+01 -.207E-03 0.239E-03 0.209E-03
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0.223E+02 0.861E+01 -.468E+02 -.233E+02 -.761E+01 0.522E+02 0.978E+00 -.980E+00 -.547E+01 -.917E-03 -.562E-03 0.135E-02
0.340E+02 0.298E+02 -.516E+02 -.377E+02 -.350E+02 0.559E+02 0.371E+01 0.520E+01 -.428E+01 -.146E-03 -.334E-03 -.348E-03
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0.137E+02 0.650E+02 0.576E+02 -.143E+02 -.710E+02 -.630E+02 0.584E+00 0.602E+01 0.546E+01 -.933E-04 0.127E-03 -.326E-03
-.231E+02 -.298E+02 -.166E+02 0.270E+02 0.339E+02 0.178E+02 -.389E+01 -.409E+01 -.119E+01 -.731E-04 0.804E-04 -.384E-03
0.179E+02 0.300E+02 -.485E+02 -.183E+02 -.336E+02 0.529E+02 0.336E+00 0.361E+01 -.443E+01 0.120E-03 0.165E-03 -.527E-03
0.274E+02 -.108E+01 -.160E+02 -.296E+02 0.291E+01 0.174E+02 0.219E+01 -.182E+01 -.138E+01 0.426E-04 0.294E-03 0.535E-04
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0.687E+01 -.156E+00 0.421E+02 -.907E+01 0.966E+00 -.470E+02 0.221E+01 -.828E+00 0.480E+01 0.632E-03 0.869E-03 0.901E-03
0.104E+02 0.157E+02 0.693E+01 -.106E+02 -.184E+02 -.507E+01 0.310E+00 0.267E+01 -.182E+01 -.633E-03 0.152E-03 0.664E-03
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0.634E+02 -.377E+02 0.426E+02 -.700E+02 0.415E+02 -.451E+02 0.664E+01 -.382E+01 0.251E+01 -.104E-03 -.396E-03 0.119E-03
0.914E+01 0.509E+01 -.189E+02 -.966E+01 -.770E+01 0.206E+02 0.528E+00 0.261E+01 -.173E+01 -.194E-03 0.255E-03 -.150E-03
0.674E+01 -.476E+02 0.417E+02 -.744E+01 0.541E+02 -.457E+02 0.700E+00 -.654E+01 0.397E+01 -.190E-04 0.236E-03 -.477E-04
0.159E+02 0.297E+02 0.171E+02 -.169E+02 -.313E+02 -.198E+02 0.976E+00 0.161E+01 0.262E+01 -.160E-03 -.255E-03 0.162E-03
0.174E+01 0.438E+02 0.524E+02 -.309E+01 -.469E+02 -.591E+02 0.135E+01 0.307E+01 0.669E+01 -.122E-03 -.184E-03 0.276E-03
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0.797E+01 -.511E+01 -.235E+02 -.850E+01 0.398E+01 0.264E+02 0.526E+00 0.114E+01 -.295E+01 -.104E-03 -.115E-03 -.553E-03
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-----------------------------------------------------------------------------------------------
0.128E+03 0.842E+02 0.161E+02 -.129E-11 0.931E-12 0.512E-12 -.127E+03 -.842E+02 -.162E+02 0.708E-02 -.184E-01 0.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 0.041697 -0.051991 -0.026601
3.83292 1.28107 7.95567 0.031870 -0.046176 0.037473
1.11262 4.07389 1.93561 0.021066 0.070275 -0.280581
4.31993 5.42593 5.02790 0.034333 0.011594 0.044240
0.85223 1.43849 8.63806 0.000790 -0.075246 0.041251
2.92065 1.27658 15.01515 0.044527 -0.052225 -0.034076
0.12237 3.15142 11.11160 0.004895 -0.022944 0.000271
2.89346 3.40098 12.69643 0.005378 -0.014669 -0.015656
0.96677 6.21011 16.45968 0.019589 0.057489 -0.109610
4.50328 7.31264 7.52990 0.027477 0.044256 0.022677
1.39497 10.84162 2.37542 0.058735 -0.011522 -0.003419
4.36757 9.95367 2.62605 -0.083471 -0.113402 -0.204341
1.68924 6.49663 8.04308 0.053202 0.014550 0.051348
3.53340 5.55555 14.79668 0.018558 0.005739 -0.012947
0.33126 12.00396 10.64712 0.059090 -0.014185 -0.062905
4.24043 10.74987 12.90165 -0.003789 0.015241 -0.001541
1.65686 12.86531 16.76007 0.031125 -0.003914 -0.000025
3.93146 14.29032 4.60514 -0.001509 -0.044401 0.025614
1.18060 15.71498 1.43537 0.011295 -0.056097 0.012102
3.44070 0.21461 3.04010 0.028537 -0.065575 -0.003629
2.22118 12.63438 8.16578 -0.012006 -0.087244 -0.047418
4.26193 12.85070 15.16668 -0.005248 0.031318 -0.020006
0.67254 16.10432 10.86574 -0.005567 -0.034084 0.015277
2.85906 15.24775 13.58517 -0.004976 0.001803 -0.060262
5.75460 1.06652 16.09758 0.005290 -0.077764 0.030146
10.74193 0.17394 6.25138 0.042761 -0.082662 -0.019274
8.00385 3.11762 0.31140 -0.054488 -0.027105 -0.065430
10.72549 4.76768 2.95084 -0.151856 0.057310 -0.077079
6.47281 0.25528 9.14875 0.034081 0.006080 0.022407
9.42037 1.29906 13.41368 -0.034375 0.027420 -0.020547
8.15150 2.71605 8.21255 -0.048919 -0.045369 0.070988
9.91350 5.04029 9.46397 -0.089080 0.021720 0.086251
7.83043 5.00621 14.71282 -0.002695 -0.001723 -0.063750
11.83662 4.83326 5.90576 -0.283871 0.036630 -0.038605
7.50129 7.59224 16.30936 -0.052907 -0.014106 -0.022126
9.08006 9.75930 2.56888 -0.033406 0.075718 -0.022066
7.26414 8.12248 7.72838 0.041837 0.065987 0.084396
9.13793 6.05712 12.28125 -0.017103 0.051301 0.018360
8.95490 10.91916 13.93218 -0.018567 0.012624 -0.033428
10.31113 14.49507 16.72392 -0.034834 0.000424 -0.002308
10.73395 12.69937 8.24270 -0.010796 0.032611 0.036521
7.36612 14.80647 3.37751 -0.020239 -0.003982 -0.049318
7.00052 12.24426 8.35141 -0.020602 -0.001833 0.014953
11.35060 11.81499 15.58957 -0.028747 0.013063 -0.046721
6.87396 14.27066 10.85081 -0.012716 0.003025 -0.011785
9.46110 15.08637 12.35104 -0.014297 -0.013441 -0.003423
15.44789 0.83299 6.14342 0.006248 -0.123976 0.096757
13.53561 4.96058 1.75132 0.040842 0.290575 -0.089354
15.71978 5.29501 4.11045 0.120225 0.158199 -0.214388
11.66894 0.95069 9.15029 -0.033506 -0.050874 -0.007027
13.94598 1.11522 15.03053 0.031663 -0.026289 -0.070635
12.82436 3.77768 9.60114 -0.009979 -0.069133 0.133947
14.51354 4.95285 11.90815 0.003737 0.034681 0.007256
13.15385 6.50892 15.66372 0.060125 -0.060397 -0.121142
0.08119 7.83488 5.73328 0.073826 0.111409 0.118621
12.06463 9.05265 3.10501 0.002006 0.097177 -0.021603
16.41211 10.72125 4.89513 0.014578 0.096756 0.006762
14.68789 8.74184 7.79848 -0.025538 0.046875 0.084399
14.93486 7.62596 13.18031 0.023854 0.046079 -0.061316
12.15644 8.12194 9.37766 -0.050888 0.063251 0.110885
15.04831 10.72275 12.58138 0.023900 0.027501 -0.073840
13.10618 11.23573 1.31422 0.015886 0.043025 -0.053651
16.26528 13.33978 6.48978 0.046816 0.042756 0.050916
13.40682 13.86028 2.82345 0.005596 0.016308 0.025510
16.00154 15.24176 3.95945 0.028280 -0.033976 0.043868
13.70811 12.35990 7.63061 0.022914 0.023933 0.026905
15.87990 12.47851 15.01435 0.038605 -0.032349 -0.018163
12.18322 15.32133 11.05256 0.001387 -0.031485 -0.031288
13.83208 14.59707 15.03286 0.027776 -0.020920 -0.030403
0.14487 16.63089 0.58013 -0.024176 0.037214 -0.018397
4.55662 2.69257 7.46745 0.001932 0.027821 -0.016951
4.78562 6.10609 6.45334 -0.005613 -0.028025 -0.040640
3.06407 6.27450 4.38238 -0.031281 -0.002964 -0.014689
2.47839 1.68555 8.76467 -0.023190 0.025176 -0.000865
0.51970 16.66878 9.30122 -0.001972 0.049302 -0.031767
2.91152 2.00886 13.56329 -0.006534 0.011626 0.005867
0.11358 2.60952 9.56291 -0.010534 0.030919 0.006938
2.65319 4.62943 13.75228 -0.002110 -0.000856 -0.008735
1.62079 3.41540 11.65728 -0.014120 0.011453 -0.001633
1.58813 1.69058 15.85969 -0.032872 0.017272 0.023581
0.94371 5.55873 1.20523 0.017622 -0.081936 0.127616
2.96213 10.84944 2.75109 -0.023548 0.041033 0.027615
3.23349 6.92948 8.47424 -0.026410 -0.019926 -0.004206
1.36737 7.16712 6.53129 -0.076511 0.019061 -0.081326
4.58977 11.47188 14.33671 -0.000902 -0.003372 0.011778
5.45166 9.71432 12.46886 0.004497 -0.008973 0.005662
2.49292 6.25912 15.84120 -0.043013 0.004197 0.034061
1.08861 11.79215 1.08262 -0.006728 0.010992 -0.005301
4.21196 15.55973 3.57871 -0.013408 0.043603 -0.018834
1.55126 14.35705 0.63959 -0.018585 0.016237 0.006986
3.56661 0.25204 6.71737 -0.011481 0.000858 -0.024296
2.46399 0.81665 4.25725 -0.019022 0.041638 0.001963
2.55388 16.56746 1.70967 -0.009776 0.021556 0.006911
3.51157 13.85341 14.11565 0.017877 -0.026476 0.031146
2.95846 16.34365 14.81306 -0.007639 0.050363 0.028420
5.58376 13.98789 11.82897 0.011041 -0.012769 0.003850
3.67248 15.78692 12.28213 0.000841 -0.003359 0.018296
3.20222 12.51554 16.38853 -0.027592 -0.000674 0.014011
0.77118 12.77684 15.39066 -0.016114 -0.000342 0.008180
5.75383 0.13971 0.72040 -0.018845 0.025653 -0.027861
6.75899 2.31862 16.36382 0.046372 0.048746 0.024163
11.29978 4.35362 4.42721 0.128306 0.029252 0.110203
11.97197 5.37553 2.05651 0.021637 -0.074966 0.023799
9.41608 15.97090 6.78705 -0.015429 0.015115 0.003000
4.86642 0.56334 8.97853 -0.024914 0.012903 -0.010753
6.69025 15.77023 10.27270 -0.001983 0.006305 -0.011874
9.66513 5.08029 11.07648 0.020187 -0.013219 -0.050451
11.39921 4.41961 9.18973 0.029127 -0.014886 -0.064484
8.77240 4.12565 8.76746 0.028178 0.031497 -0.034277
4.24655 1.72773 15.88838 -0.034646 0.026256 -0.006582
8.46245 4.31886 16.06299 0.012474 -0.015249 0.052923
7.29395 6.50649 15.06643 0.015859 0.017652 0.026310
10.50172 8.92990 2.63593 0.044239 -0.042989 0.016586
9.30412 11.22138 1.83815 -0.011741 -0.037420 0.003624
5.86239 7.54165 8.41708 -0.032084 -0.027394 -0.035577
7.15316 2.99445 6.94231 0.012074 0.010550 -0.030429
8.36538 8.48348 8.91242 -0.003171 -0.048027 -0.079873
10.27729 10.78611 14.92365 0.033608 -0.004433 0.025441
9.35242 11.52773 12.45312 0.006710 -0.009679 0.015010
9.04637 5.11016 13.62462 0.006742 0.004918 0.023676
4.64003 4.66715 15.61882 -0.000783 0.010342 0.006774
8.93738 15.34533 16.31488 0.028134 -0.008967 -0.007142
12.94207 13.05536 4.16975 -0.010087 -0.014956 -0.008596
7.33426 15.53490 1.84363 0.022803 -0.010481 -0.000728
9.84124 14.02770 8.51628 0.007997 -0.006420 -0.020819
6.97781 13.12663 6.96521 0.009885 0.002531 -0.022669
5.69665 11.24024 8.50397 -0.004434 -0.020012 -0.008506
12.76759 11.82766 14.80806 0.004948 -0.000897 0.023947
6.94270 13.14184 9.70525 0.007694 0.004250 0.022685
9.03582 16.65772 12.48328 0.006904 -0.008058 0.008372
10.63475 14.85724 11.25639 0.016925 0.008219 0.009080
8.19805 14.18449 11.79877 0.013228 -0.008486 0.008513
10.61634 13.27412 15.66762 0.014920 0.000981 0.004572
12.21932 14.89702 2.35897 -0.004372 0.002872 -0.005226
13.64818 3.37730 1.31729 -0.078363 -0.168070 0.039253
14.40040 5.19000 3.13137 0.010160 -0.066070 0.039273
11.49956 0.91442 7.52979 0.007454 0.055392 0.034951
12.30822 16.22544 9.69265 -0.004935 0.007935 0.015993
13.95596 1.46586 13.38653 -0.005339 0.001552 0.037924
12.70512 2.14615 9.59845 0.017239 0.063379 -0.012049
14.37626 6.58478 12.00209 -0.007204 -0.037826 0.003968
15.92110 4.53445 11.13660 0.000120 -0.011619 -0.009672
13.26488 4.29392 11.09382 -0.022577 -0.003112 -0.046364
12.52463 1.56868 15.66494 -0.001873 0.024411 0.045773
10.00809 0.80618 14.89132 0.040139 -0.001637 0.029749
0.51687 9.39304 5.43883 -0.019867 -0.118648 -0.004793
16.36510 11.72728 6.16919 -0.023549 -0.046337 -0.033932
0.52851 11.41118 3.64918 -0.024875 -0.011397 0.011416
15.46211 7.75539 6.72961 0.040025 -0.058174 -0.092173
10.85182 6.04718 6.41183 0.117238 -0.137188 -0.113886
13.93657 4.25834 8.49388 0.018861 0.023600 -0.051166
14.55020 9.18238 12.78604 -0.010329 -0.032963 0.031728
13.62188 7.86076 8.66693 0.058381 -0.013209 -0.062743
15.84631 11.26093 13.91232 0.000622 0.021699 0.064216
16.06046 10.80115 11.30716 -0.042476 -0.039072 0.028918
13.68443 11.61902 12.35409 -0.011214 0.009856 0.022317
14.21299 7.23730 14.58154 -0.056615 -0.013529 0.095863
12.59478 10.60236 2.75910 -0.034466 -0.087288 0.040699
16.33311 14.09348 5.04522 -0.014537 0.009538 -0.023461
13.70279 12.72466 1.66925 -0.005747 -0.023997 -0.006736
15.83797 16.66919 4.72578 -0.009772 0.041792 -0.024228
0.57043 15.38769 2.91548 -0.015510 0.015902 -0.014742
14.70867 14.80252 3.08115 -0.013111 0.003954 -0.019389
14.78675 13.51757 7.19587 -0.021919 -0.016657 -0.012868
12.39022 13.04755 8.35857 0.001209 -0.016094 -0.029554
11.08121 8.26063 8.10590 0.007482 -0.045625 -0.099565
15.17722 13.83353 14.41857 -0.036073 0.018696 0.012526
13.09272 13.95203 10.84791 -0.007741 0.012784 0.017153
14.19243 16.18433 15.19924 -0.010406 0.026004 0.007846
12.55580 16.13025 12.39866 -0.010463 -0.012317 0.020860
11.73669 11.36871 0.37379 0.024186 -0.026515 0.049403
2.92662 3.62234 1.92266 0.009850 0.015595 0.073685
5.72145 5.27193 3.83901 0.001743 -0.004174 -0.012131
0.40138 1.47147 6.83875 -0.021218 0.027613 -0.040617
4.44524 3.53772 11.70274 -0.020308 0.003149 0.006268
15.38249 1.96230 15.84131 -0.005848 0.014749 0.039501
4.00670 8.37445 1.69086 0.024950 0.110556 0.093980
0.33443 7.95186 16.59227 -0.002851 -0.046361 0.024653
4.87410 9.54714 4.37061 0.045349 0.015676 0.106379
5.58270 11.08246 1.78555 0.013404 0.029358 0.068838
1.61634 4.67733 7.74900 0.003278 0.019903 -0.022085
4.38606 6.86085 13.79607 0.002394 -0.009382 0.006388
0.62270 7.07746 9.43582 0.007414 -0.010766 -0.017702
2.57257 9.95558 13.01136 0.001092 -0.016108 0.003373
0.09774 7.47379 13.21522 0.000950 -0.008910 -0.002174
3.02280 11.73659 6.71440 0.002054 0.054693 0.042257
0.95058 13.90270 7.57779 -0.024454 -0.008675 0.019003
1.38226 11.34276 9.27060 -0.051211 0.055725 0.054953
3.52928 13.58177 9.11048 0.011971 0.031030 0.010637
10.15532 1.35904 4.94919 -0.005784 0.008123 0.015888
9.33247 5.97591 3.08768 0.017420 -0.027025 -0.012371
10.70663 2.36579 12.64924 -0.003770 -0.013376 0.009100
7.34557 1.81116 9.63363 -0.001427 -0.019962 -0.046393
6.22895 0.09171 14.60773 -0.003614 0.014163 -0.007511
8.39496 10.02405 4.26850 -0.007632 0.000001 0.025908
10.44406 11.92654 6.57622 -0.007249 -0.016688 -0.045974
7.94654 6.92356 6.51437 0.011087 -0.019153 -0.020051
7.98745 9.20253 10.11209 -0.006548 0.003363 0.043837
10.29429 7.46549 12.60851 -0.011712 -0.022131 -0.007264
12.11723 9.63925 10.43148 0.012722 -0.079881 -0.051453
6.78950 0.15531 1.67731 0.018541 0.007210 0.016315
6.51273 9.11197 15.89129 0.018051 0.000669 -0.005854
9.00938 14.04961 3.73660 0.002520 -0.003933 0.015068
11.88642 15.57549 5.57318 -0.064451 0.052574 0.039644
5.82487 13.54096 15.85684 -0.010209 -0.009539 -0.004551
13.06167 2.26309 1.98968 0.087537 0.018301 0.070274
14.28990 2.18047 5.60084 -0.012783 0.055716 -0.033809
16.36889 7.05349 4.10830 -0.046015 -0.068165 0.015768
0.41804 4.11399 3.66982 -0.050075 -0.056765 0.197759
14.67697 16.50317 7.48679 0.014382 0.055819 -0.078628
14.21263 5.96878 0.35715 -0.017538 -0.031792 0.076854
11.88175 7.78303 16.14273 -0.039500 0.047301 0.021773
12.31046 8.72484 4.89623 -0.009885 -0.031848 0.016859
12.30589 5.03137 14.90205 -0.002064 0.059471 0.023977
15.65856 15.84200 11.55284 0.033915 0.008940 0.002330
14.38085 10.10463 0.59568 -0.013096 0.008923 0.002763
3.82309 4.04533 5.37730 0.000930 0.001020 -0.004852
1.42624 0.44842 11.64261 0.000636 0.004366 0.000669
10.26286 3.50309 2.30756 0.037078 0.003805 0.010098
6.95876 16.38455 7.84201 -0.008479 0.005328 0.001791
6.74109 4.20573 14.13117 0.008058 0.006052 0.005595
8.95468 7.89784 16.42455 0.016619 0.007157 0.009298
6.88384 9.39619 7.03778 -0.013227 0.002861 -0.021370
6.30953 13.75772 3.42656 -0.007913 -0.005785 0.001517
8.25476 11.48087 8.30228 0.011308 -0.010499 -0.008673
9.82373 14.52353 13.65970 0.000710 0.011778 0.000010
14.56261 4.36974 13.26326 -0.000985 0.002241 0.000583
15.67766 9.36764 8.70690 -0.003876 -0.005797 -0.021956
4.09312 3.25791 6.81513 0.002291 -0.005671 0.009977
4.42511 15.19744 12.01306 -0.012219 0.007411 0.000281
8.57198 16.42764 6.95929 0.005565 -0.013028 0.006199
10.12062 11.29991 1.29595 0.001496 0.002599 -0.005013
6.17951 2.93484 7.12170 -0.005333 -0.000417 0.001917
4.46218 3.73631 15.85932 0.000356 -0.012750 -0.011885
12.78264 12.10385 3.98350 -0.000991 0.011115 0.009234
9.66477 14.70674 7.80880 -0.002202 0.005749 0.015630
12.88044 11.77241 13.81898 0.010189 -0.002492 -0.022312
14.81033 1.73899 13.00323 -0.002499 -0.000430 -0.003346
11.11657 6.77034 7.02815 -0.016984 0.103492 0.136138
14.85975 4.02847 8.70153 -0.009667 0.008176 0.004321
0.19113 16.56489 14.79108 -0.006099 0.016055 0.009682
16.14167 2.14663 11.98543 -0.002198 0.012348 -0.003984
0.16383 5.32557 15.56428 0.012787 0.003329 0.009941
0.92177 9.47908 2.07218 -0.014294 0.000922 0.006665
16.08281 13.05732 10.14193 -0.005694 -0.003746 0.013170
4.27498 11.77922 11.81434 -0.003135 0.001323 0.000693
2.56639 14.41624 5.17186 -0.000223 0.006221 0.003519
1.51937 0.56904 4.22612 -0.004642 -0.017254 -0.000339
1.43561 14.83728 10.78397 -0.004743 0.018526 0.001127
9.15155 2.19840 0.51692 0.008076 0.004498 0.010784
9.26747 1.91780 7.67180 0.006679 0.018909 -0.010466
7.03836 6.94722 0.81247 0.011958 0.001621 0.004329
8.15621 8.91364 1.76115 -0.002677 -0.016043 -0.002778
7.75894 6.52986 11.94085 0.008497 -0.010866 -0.000596
8.49518 9.52748 13.73929 0.000922 -0.003795 0.000249
11.42150 15.47572 16.60138 0.001405 -0.000340 0.001027
8.25733 15.30109 0.27288 -0.013580 0.005176 0.022742
7.03245 15.89209 4.34733 0.001750 0.010351 0.012331
10.35667 1.18382 9.78894 0.015039 -0.000462 0.003312
15.20571 12.10148 16.25400 0.006748 0.011132 0.003035
12.69303 14.42338 14.12102 -0.009137 0.003022 0.005762
3.51583 4.51886 1.68360 -0.006016 0.006553 -0.006363
5.40976 4.74110 2.92941 0.005175 0.001478 0.000932
5.33400 3.55649 12.35070 -0.000557 0.001751 -0.005144
0.05399 8.15940 0.86843 0.005903 0.017806 -0.015548
6.58925 10.65566 1.70894 0.005754 0.003140 -0.002127
0.57005 4.36162 7.64795 -0.012393 -0.007517 0.004364
5.20226 6.42152 13.20609 0.007555 0.003368 -0.007294
0.68589 8.16387 9.58137 0.000910 0.006087 0.001209
0.48365 7.72711 12.21806 -0.005022 -0.001380 0.003737
2.39681 11.71697 5.81359 0.012115 0.002252 -0.007477
4.03386 14.29076 8.43494 0.010438 0.000554 0.005107
9.34897 2.02041 5.29493 -0.009231 -0.002108 -0.012444
8.49397 5.47562 3.59086 0.003133 0.000361 -0.006589
6.22608 0.72255 13.70890 -0.000975 -0.009475 0.000086
10.72004 10.86199 6.60061 -0.000129 -0.009583 0.011928
11.09203 9.96773 10.64960 -0.010026 0.017116 0.010167
7.61374 0.81535 1.35582 -0.005850 -0.002053 -0.000766
6.93115 10.00061 16.37996 0.000086 0.001651 0.003104
12.23421 14.88494 6.35160 0.012799 -0.007474 -0.008752
6.35477 12.78591 16.45189 0.005578 0.004199 0.006700
15.36737 15.78327 7.93179 -0.006124 0.001151 0.013366
11.22044 7.38649 0.16137 -0.002271 -0.023570 0.015552
11.40751 4.79443 15.49176 -0.022076 -0.015782 0.000480
15.05176 0.05425 11.34745 -0.012761 -0.007294 0.000227
14.21107 9.09096 0.98081 0.008698 -0.000907 0.006607
3.14591 2.85303 1.17081 -0.025672 0.000109 -0.004994
6.12179 6.25050 3.53978 -0.003113 0.002604 -0.000658
4.44926 4.44131 11.07572 0.001135 -0.002440 -0.001334
16.12631 8.10982 15.97014 0.006059 0.005181 -0.003358
5.22684 11.30738 0.77403 -0.018583 -0.014725 0.005587
2.13106 4.42064 6.81221 0.001737 0.001159 0.000535
4.80291 7.64267 14.44211 0.003783 0.001977 0.000424
16.24926 6.78758 9.33671 -0.007562 0.004658 0.004735
0.42700 6.45340 13.45558 0.004106 -0.009565 0.000515
3.23740 10.69223 6.98217 0.006645 -0.001837 -0.010800
4.27740 12.88509 9.50407 0.002267 -0.009105 -0.000405
10.96260 1.99529 4.56594 -0.012337 -0.013154 -0.000787
8.99040 6.32082 2.10204 0.006338 -0.017020 0.007142
5.52834 15.94704 14.44235 0.001099 -0.005404 -0.001113
11.02338 12.42373 5.78528 0.002801 0.007650 0.008240
12.62768 10.48301 9.94821 0.016515 0.021105 -0.003483
6.38734 0.51386 2.63837 -0.007529 0.004621 0.008414
6.54204 9.29186 14.80904 0.002297 -0.003417 0.012730
11.38502 14.98504 4.80180 0.007509 -0.015535 -0.007398
5.62623 14.40508 16.50571 0.005398 -0.005351 0.003290
13.75732 15.98499 7.21584 0.001206 0.004269 0.016157
11.26200 8.05903 15.28043 0.006381 -0.014133 -0.020672
12.93066 4.13025 14.89374 0.015134 -0.003474 0.003980
15.16718 14.98752 11.07154 -0.001690 0.002713 0.002156
14.34737 10.06615 16.26445 0.000503 -0.000232 0.011533
3.24282 3.24643 2.90482 0.024248 0.003697 -0.022678
6.52376 4.69061 4.31768 0.001000 -0.006183 0.007593
4.51394 2.65887 11.04487 0.002207 0.006771 0.001381
1.10319 8.67993 16.29833 -0.001175 0.006532 0.001833
5.65404 12.03241 2.33380 0.020918 0.007283 -0.005903
2.07937 4.11332 8.56570 -0.001361 -0.015565 0.003729
3.64479 7.29846 13.11214 0.003421 0.004053 -0.003250
1.00954 6.58799 10.34267 -0.005150 0.001851 0.003150
0.54710 8.16830 13.93312 0.011536 -0.002158 0.004915
3.98571 12.20113 6.45637 0.008545 -0.023477 -0.033157
3.11251 14.16767 9.94006 0.000655 -0.007808 -0.006561
9.76835 0.75840 4.10993 0.001583 0.020518 -0.004002
9.62258 6.84909 3.68317 -0.000323 -0.011223 0.001346
7.22853 16.33514 14.72901 0.000318 -0.001807 0.002722
9.37943 12.00168 6.32384 -0.001482 0.004806 0.006278
12.61571 9.45568 11.38989 0.003159 0.005357 0.007278
5.46324 9.02547 16.19897 0.005601 -0.000127 0.008078
12.76906 16.03707 5.11108 0.015042 -0.014915 -0.004713
6.49319 13.85185 15.04271 0.003924 -0.001605 0.005012
14.43380 0.54922 8.27921 -0.005975 -0.009169 0.018807
12.33643 8.70532 16.51878 0.016142 -0.001804 -0.002570
11.97110 5.23125 13.87515 -0.004018 -0.005929 0.006986
15.67690 15.65695 12.63490 -0.008463 0.000755 -0.002928
15.38576 10.42343 0.89983 -0.006059 -0.005719 0.000833
7.52909 3.69183 1.59783 0.005857 0.001654 0.018970
8.13726 2.02980 13.59138 0.006920 -0.006289 0.001951
12.84944 8.10083 2.28080 -0.006699 -0.011734 0.000635
13.96714 9.75821 7.00548 0.001664 -0.009745 -0.018687
1.15340 0.76346 6.44811 -0.000765 -0.003405 -0.007751
15.67247 2.85907 15.26896 -0.002113 0.001430 -0.003622
3.31833 7.73773 2.26650 0.000739 -0.032001 -0.037161
5.69649 8.81925 4.40131 0.003715 -0.009038 -0.022743
2.29848 9.42643 12.08805 -0.000261 0.002620 0.000178
0.52224 14.38566 8.46659 -0.006574 0.000461 -0.006212
0.74554 10.72427 8.61553 0.003013 -0.000057 -0.003559
10.31060 2.83886 11.74292 0.000596 0.000128 -0.003035
8.14112 1.56071 10.35471 -0.004210 0.003494 -0.001686
8.03959 9.07366 4.68834 -0.000920 -0.000660 0.000295
7.28109 6.91368 5.63901 -0.000300 0.002897 0.008669
10.21127 8.25317 11.85018 0.018879 -0.005162 0.003666
9.15031 13.10274 3.19814 -0.000999 0.000376 -0.006648
12.49259 15.60221 1.74849 -0.003378 -0.009626 0.003701
14.14067 2.91978 6.40052 0.006256 -0.009800 -0.000969
15.57275 7.69575 3.68987 -0.002921 -0.002724 -0.007356
1.23679 4.35241 4.37135 -0.008519 -0.007269 -0.006548
15.03456 5.36735 16.69671 0.012364 -0.003776 -0.002532
11.77940 7.80895 5.18894 -0.004897 0.021289 0.000282
0.66656 2.44918 6.41000 0.017663 -0.003449 -0.001289
15.07801 2.32753 0.07100 0.027439 -0.014762 -0.029546
4.92801 7.79372 1.53140 -0.020190 -0.033396 -0.015362
4.01234 9.10862 4.88922 -0.013488 -0.004521 -0.020572
2.55556 9.23482 13.84103 -0.001095 -0.000803 0.005152
1.51752 14.69032 7.05672 0.002980 0.007174 -0.006267
2.16885 10.68534 9.67889 0.004698 -0.003252 -0.013412
10.97078 3.17521 13.34201 0.001001 0.006387 0.009396
6.63628 2.47948 10.14765 0.001572 0.001856 0.001300
9.17301 10.41800 4.93426 0.011933 0.008691 -0.011205
7.97163 5.90458 6.92457 -0.001957 -0.000280 -0.001546
10.04522 7.91594 13.57882 0.006892 0.000318 -0.015000
9.83727 14.72283 3.48163 0.005433 -0.003522 -0.001112
12.11925 1.98572 1.49525 -0.002372 0.000508 -0.041311
14.64683 2.70151 4.70382 -0.003860 -0.006255 0.003640
0.54979 7.14141 3.42721 0.008640 -0.026089 -0.014327
0.09390 3.08371 3.89619 0.036765 -0.003242 -0.010318
14.68232 6.86127 0.79953 0.000491 -0.004198 0.008633
13.37940 8.57059 5.09853 -0.012243 0.003097 0.001769
10.09505 13.91875 1.29653 0.002207 0.003218 -0.003871
13.76079 1.41319 1.92601 -0.014079 0.007172 -0.020442
11.64304 1.23482 15.35502 -0.039382 -0.012015 -0.017840
15.27634 4.96922 5.49496 -0.075292 -0.038857 0.072163
13.30779 1.74470 5.36883 0.009801 0.003434 0.000929
15.04203 10.36726 4.45742 -0.005853 -0.015188 0.004356
11.95760 9.54358 5.53609 -0.005319 -0.016578 -0.006261
1.17049 12.59161 11.73305 -0.020851 -0.004071 0.012339
1.80473 10.71471 13.21804 -0.004799 -0.000447 -0.000278
9.78640 6.37701 8.90410 0.011480 0.014131 -0.011990
11.61757 1.81161 12.40287 0.008451 0.001541 -0.004170
12.87277 2.47272 3.05391 -0.003464 0.018945 -0.016227
9.51374 0.13531 15.42532 -0.002923 0.001195 -0.007878
5.35207 8.77981 12.72301 0.005870 0.005727 -0.002062
7.00485 9.68119 10.00446 0.001152 0.014277 0.009312
8.95568 12.38319 12.18756 -0.000138 0.001642 -0.001802
5.65222 10.52958 7.83805 -0.001503 0.009241 0.005476
8.74274 9.97127 10.32021 -0.012758 0.002399 -0.008361
7.93572 8.49907 10.95239 -0.004891 -0.001830 -0.014137
7.93120 11.77788 14.58300 -0.003321 -0.000313 0.006845
11.33761 7.12325 12.63679 0.009984 0.015857 -0.005099
4.19336 8.57367 6.82722 -0.002563 -0.004619 0.002854
3.55726 8.55983 0.70406 -0.000531 -0.017647 -0.000995
11.70238 3.61834 6.73692 0.028692 -0.038334 0.043101
8.95800 7.16863 6.17398 -0.022511 0.016080 -0.002717
10.44859 11.79240 9.37799 0.001768 -0.017451 0.005890
9.03978 13.85325 4.81895 0.000485 -0.004198 -0.003961
13.23066 5.32174 5.81876 0.160309 0.019472 -0.008738
7.55787 10.73474 4.26952 0.001956 0.000051 -0.016538
5.18707 10.44098 4.92849 -0.011633 -0.003514 -0.004336
4.06756 13.01071 3.87271 0.000305 0.017817 0.000120
4.43709 1.25574 2.78477 0.011080 0.019505 -0.000594
3.17162 0.56031 5.86433 0.002359 -0.000599 0.008600
14.34107 11.49482 8.66460 0.001130 0.002210 -0.017360
10.13731 8.39947 8.37479 -0.015583 0.002145 0.006106
4.92541 14.35719 5.71973 -0.004785 0.005103 -0.009468
6.16055 13.57967 6.68414 -0.002283 0.003497 -0.001701
11.87770 6.89831 10.16481 0.008236 -0.002623 -0.007934
13.62472 12.46220 11.83616 0.003679 -0.011176 0.001859
13.25198 11.60910 6.44316 -0.003200 -0.007105 -0.009033
12.89575 13.56078 9.95508 0.003195 -0.004672 -0.004175
0.29725 3.09106 1.16755 -0.000409 0.014868 0.043813
2.42827 6.60199 5.05893 0.014842 0.011424 0.011365
1.42881 15.02849 13.28670 0.006828 0.000565 0.008630
5.14348 13.11205 11.79278 -0.004291 0.006496 0.000477
13.57679 14.08317 16.39762 -0.001794 0.005363 0.003188
13.20817 0.18009 12.53659 0.009759 -0.000720 -0.012117
-----------------------------------------------------------------------------------
total drift: 0.075806 -0.013375 -0.052281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0507513409 eV
energy without entropy= -2429.3188847995 energy(sigma->0) = -2429.14012916
d Force = 0.1031023E-08[ 0.103E-08, 0.103E-08] d Energy =-0.1097898E-05 0.110E-05
d Force =-0.4223350E-06[-0.422E-06,-0.422E-06] d Ewald =-0.4203757E-06-0.196E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1062974E-05 (-0.2876455E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0239948 magnetization
free energy = -0.242905075080E+04 energy without entropy= -0.242931896232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.1752924E-06 (-0.2305243E-06)
number of electron 1276.0000576 magnetization
augmentation part 63.0239948 magnetization
free energy = -0.242905075062E+04 energy without entropy= -0.242931896316E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4401 2 -89.1519 3 -87.8775 4 -88.6644 5 -88.9245
6 -89.2776 7 -89.2891 8 -88.8794 9 -88.1901 10 -88.9052
11 -88.7450 12 -87.4799 13 -88.5810 14 -88.5393 15 -87.8511
16 -88.3930 17 -89.3139 18 -88.2646 19 -89.4585 20 -89.0566
21 -87.1163 22 -88.6413 23 -87.6461 24 -88.4295 25 -88.9338
26 -88.0801 27 -88.5871 28 -88.2909 29 -88.6257 30 -88.0393
31 -88.0629 32 -88.6054 33 -88.5524 34 -88.1527 35 -87.7833
36 -88.1885 37 -88.4371 38 -88.2173 39 -88.1985 40 -88.4060
41 -88.0074 42 -88.0035 43 -88.6334 44 -89.1554 45 -89.2671
46 -88.6006 47 -87.8449 48 -88.6758 49 -88.1785 50 -88.7117
51 -88.4971 52 -89.2131 53 -89.0257 54 -87.6646 55 -89.1071
56 -88.4479 57 -88.9493 58 -88.4525 59 -88.7732 60 -88.0977
61 -89.2017 62 -89.0710 63 -88.7795 64 -89.1519 65 -89.3877
66 -88.4930 67 -88.6891 68 -88.7421 69 -88.1199 70 -75.1647
71 -75.5304 72 -75.2941 73 -75.1040 74 -75.0880 75 -74.7476
76 -75.1306 77 -75.4329 78 -74.9600 79 -75.3624 80 -75.0186
81 -74.7494 82 -74.6976 83 -75.1747 84 -75.4853 85 -74.8911
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9147.75603 -9192.55970 -8239.62757 -593.24564 -252.44574 -628.33143
Hartree 10532.94676 10754.51416 11576.45323 -381.97161 -140.73549 -555.10108
E(xc) -5347.59665 -5348.30809 -5348.45785 -0.27687 -0.92187 -0.31225
Local -17255.35520-17435.56235-19235.49256 962.49314 334.72834 1185.69796
n-local -909.21930 -911.04479 -914.71996 -4.20098 3.77071 -2.51633
augment 346.33943 347.06405 349.58550 1.18113 2.11941 0.97363
Kinetic 20562.07101 20561.16134 20578.23397 17.77834 50.33550 -6.26483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9556012 -28.1210179 -37.4108634 1.7575170 -3.1491349 -5.8543337
in kB -7.5422638 -9.6602289 -12.8515086 0.6037483 -1.0818017 -2.0111009
external PRESSURE = -10.0180004 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.214E+02 -.110E+02 0.291E+01 0.246E+02 0.120E+02 -.306E+01 -.301E+01 -.105E+01 0.140E+00 -.118E-03 0.636E-03 0.577E-03
0.408E+02 -.276E+02 -.561E+01 -.450E+02 0.311E+02 0.565E+01 0.415E+01 -.354E+01 -.559E-01 -.306E-03 -.471E-04 0.366E-04
-.248E+02 -.343E+02 -.247E+02 0.263E+02 0.386E+02 0.274E+02 -.151E+01 -.438E+01 -.276E+01 -.256E-03 -.402E-03 -.394E-03
-.211E+02 0.228E+02 0.119E+01 0.213E+02 -.256E+02 -.279E+01 -.247E+00 0.281E+01 0.160E+01 0.256E-03 -.547E-03 0.104E-03
-.382E+02 -.419E+02 -.143E+02 0.405E+02 0.443E+02 0.137E+02 -.229E+01 -.243E+01 0.637E+00 0.392E-03 -.341E-03 0.261E-04
0.418E+01 -.225E+02 0.569E+02 -.719E+01 0.247E+02 -.636E+02 0.301E+01 -.217E+01 0.667E+01 0.487E-03 -.317E-03 0.311E-03
-.108E+02 0.266E+02 -.182E+02 0.122E+02 -.283E+02 0.204E+02 -.135E+01 0.179E+01 -.218E+01 0.553E-04 -.655E-04 0.199E-04
0.676E+02 -.202E+02 -.769E+01 -.750E+02 0.212E+02 0.958E+01 0.734E+01 -.109E+01 -.189E+01 -.150E-03 0.177E-03 -.396E-04
-.233E+02 0.307E+01 -.116E+02 0.252E+02 -.278E+01 0.137E+02 -.187E+01 -.281E+00 -.217E+01 0.884E-04 -.450E-03 0.176E-03
0.634E+02 -.377E+02 0.426E+02 -.700E+02 0.415E+02 -.451E+02 0.664E+01 -.382E+01 0.251E+01 -.102E-03 -.309E-03 0.102E-03
0.914E+01 0.509E+01 -.189E+02 -.966E+01 -.770E+01 0.206E+02 0.528E+00 0.261E+01 -.173E+01 -.143E-03 0.205E-03 -.124E-03
0.674E+01 -.476E+02 0.417E+02 -.744E+01 0.541E+02 -.457E+02 0.700E+00 -.654E+01 0.397E+01 0.527E-06 0.177E-03 -.596E-04
0.159E+02 0.297E+02 0.171E+02 -.169E+02 -.313E+02 -.198E+02 0.976E+00 0.161E+01 0.262E+01 -.996E-04 -.188E-03 0.152E-03
0.174E+01 0.438E+02 0.524E+02 -.309E+01 -.469E+02 -.591E+02 0.135E+01 0.307E+01 0.669E+01 -.739E-04 -.151E-03 0.205E-03
0.120E+02 0.659E+01 0.227E+01 -.137E+02 -.860E+01 -.383E+01 0.167E+01 0.202E+01 0.160E+01 0.526E-03 -.362E-03 -.269E-03
0.319E+02 -.239E+02 -.273E+02 -.370E+02 0.266E+02 0.325E+02 0.516E+01 -.272E+01 -.523E+01 0.379E-03 0.527E-03 0.343E-03
0.290E+02 0.110E+02 0.177E+02 -.321E+02 -.115E+02 -.183E+02 0.314E+01 0.544E+00 0.588E+00 0.355E-04 -.644E-04 -.333E-03
0.378E+02 0.859E+02 0.529E+01 -.415E+02 -.929E+02 -.544E+01 0.366E+01 0.697E+01 0.146E+00 -.319E-04 0.294E-03 -.324E-03
0.797E+01 -.511E+01 -.235E+02 -.850E+01 0.398E+01 0.264E+02 0.526E+00 0.114E+01 -.295E+01 -.790E-04 -.128E-03 -.418E-03
-.422E+02 -.487E+02 -.370E+01 0.472E+02 0.543E+02 0.494E+01 -.494E+01 -.563E+01 -.126E+01 -.675E-04 -.372E-03 -.157E-04
-----------------------------------------------------------------------------------------------
0.128E+03 0.842E+02 0.161E+02 -.163E-11 0.803E-12 0.308E-12 -.127E+03 -.842E+02 -.162E+02 0.679E-02 -.151E-01 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16397 0.82902 15.93705 0.041761 -0.051968 -0.026500
3.83292 1.28107 7.95567 0.031695 -0.046179 0.037402
1.11262 4.07389 1.93561 0.021042 0.070440 -0.281035
4.31993 5.42593 5.02790 0.034306 0.011531 0.044163
0.85223 1.43849 8.63806 0.000665 -0.075155 0.040913
2.92065 1.27658 15.01515 0.044485 -0.052089 -0.034049
0.12237 3.15142 11.11160 0.004952 -0.022909 0.000221
2.89346 3.40098 12.69643 0.005381 -0.014458 -0.015509
0.96677 6.21011 16.45968 0.019627 0.057543 -0.109737
4.50328 7.31264 7.52990 0.027447 0.044224 0.022705
1.39497 10.84162 2.37542 0.058780 -0.011537 -0.003491
4.36757 9.95367 2.62605 -0.083407 -0.113335 -0.204277
1.68924 6.49663 8.04308 0.053167 0.014477 0.051405
3.53340 5.55555 14.79668 0.018454 0.005880 -0.012798
0.33126 12.00396 10.64712 0.059065 -0.014213 -0.062838
4.24043 10.74987 12.90165 -0.003813 0.015105 -0.001514
1.65686 12.86531 16.76007 0.031101 -0.003890 0.000040
3.93146 14.29032 4.60514 -0.001553 -0.044316 0.025555
1.18060 15.71498 1.43537 0.011246 -0.056098 0.012258
3.44070 0.21461 3.04010 0.028399 -0.065488 -0.003615
2.22118 12.63438 8.16578 -0.012050 -0.087247 -0.047482
4.26193 12.85070 15.16668 -0.005273 0.031179 -0.020004
0.67254 16.10432 10.86574 -0.005548 -0.034026 0.015134
2.85906 15.24775 13.58517 -0.004962 0.001803 -0.060164
5.75460 1.06652 16.09758 0.005209 -0.077668 0.030148
10.74193 0.17394 6.25138 0.042864 -0.082671 -0.019247
8.00385 3.11762 0.31140 -0.054521 -0.027055 -0.065455
10.72549 4.76768 2.95084 -0.151889 0.057314 -0.077050
6.47281 0.25528 9.14875 0.034039 0.006126 0.022373
9.42037 1.29906 13.41368 -0.034403 0.027504 -0.020557
8.15150 2.71605 8.21255 -0.048905 -0.045399 0.070968
9.91350 5.04029 9.46397 -0.089030 0.021709 0.086289
7.83043 5.00621 14.71282 -0.002826 -0.001662 -0.063742
11.83662 4.83326 5.90576 -0.283913 0.036561 -0.038644
7.50129 7.59224 16.30936 -0.053000 -0.014132 -0.022175
9.08006 9.75930 2.56888 -0.033472 0.075718 -0.022111
7.26414 8.12248 7.72838 0.041848 0.066033 0.084426
9.13793 6.05712 12.28125 -0.017158 0.051329 0.018436
8.95490 10.91916 13.93218 -0.018625 0.012583 -0.033414
10.31113 14.49507 16.72392 -0.034804 0.000411 -0.002286
10.73395 12.69937 8.24270 -0.010748 0.032598 0.036490
7.36612 14.80647 3.37751 -0.020254 -0.003971 -0.049308
7.00052 12.24426 8.35141 -0.020574 -0.001838 0.014956
11.35060 11.81499 15.58957 -0.028744 0.013019 -0.046733
6.87396 14.27066 10.85081 -0.012727 0.003017 -0.011735
9.46110 15.08637 12.35104 -0.014279 -0.013424 -0.003418
15.44789 0.83299 6.14342 0.006102 -0.124104 0.096916
13.53561 4.96058 1.75132 0.040845 0.290825 -0.089398
15.71978 5.29501 4.11045 0.120290 0.158267 -0.214571
11.66894 0.95069 9.15029 -0.033375 -0.050885 -0.007065
13.94598 1.11522 15.03053 0.031762 -0.026291 -0.070590
12.82436 3.77768 9.60114 -0.009864 -0.069185 0.133919
14.51354 4.95285 11.90815 0.003789 0.034724 0.007281
13.15385 6.50892 15.66372 0.060291 -0.060432 -0.121244
0.08119 7.83488 5.73328 0.073854 0.111416 0.118615
12.06463 9.05265 3.10501 0.002002 0.097210 -0.021652
16.41211 10.72125 4.89513 0.014592 0.096874 0.006695
14.68789 8.74184 7.79848 -0.025541 0.046892 0.084422
14.93486 7.62596 13.18031 0.024062 0.046081 -0.061358
12.15644 8.12194 9.37766 -0.050880 0.063253 0.110984
15.04831 10.72275 12.58138 0.023935 0.027406 -0.073757
13.10618 11.23573 1.31422 0.015960 0.043081 -0.053684
16.26528 13.33978 6.48978 0.046695 0.042923 0.050734
13.40682 13.86028 2.82345 0.005764 0.016445 0.025550
16.00154 15.24176 3.95945 0.028262 -0.033595 0.044024
13.70811 12.35990 7.63061 0.022973 0.024037 0.026892
15.87990 12.47851 15.01435 0.038664 -0.032399 -0.018147
12.18322 15.32133 11.05256 0.001405 -0.031415 -0.031405
13.83208 14.59707 15.03286 0.027723 -0.020988 -0.030349
0.14487 16.63089 0.58013 -0.024169 0.037241 -0.018479
4.55662 2.69257 7.46745 0.001954 0.027847 -0.016955
4.78562 6.10609 6.45334 -0.005600 -0.027979 -0.040599
3.06407 6.27450 4.38238 -0.031274 -0.002948 -0.014637
2.47839 1.68555 8.76467 -0.023081 0.025147 -0.000818
0.51970 16.66878 9.30122 -0.001917 0.049155 -0.031570
2.91152 2.00886 13.56329 -0.006528 0.011553 0.005882
0.11358 2.60952 9.56291 -0.010522 0.030926 0.007034
2.65319 4.62943 13.75228 -0.002096 -0.000984 -0.008864
1.62079 3.41540 11.65728 -0.014172 0.011417 -0.001673
1.58813 1.69058 15.85969 -0.032871 0.017209 0.023540
0.94371 5.55873 1.20523 0.017700 -0.082051 0.127766
2.96213 10.84944 2.75109 -0.023559 0.041051 0.027643
3.23349 6.92948 8.47424 -0.026364 -0.019893 -0.004240
1.36737 7.16712 6.53129 -0.076518 0.019088 -0.081353
4.58977 11.47188 14.33671 -0.000890 -0.003280 0.011817
5.45166 9.71432 12.46886 0.004513 -0.008916 0.005640
2.49292 6.25912 15.84120 -0.042972 0.004165 0.034007
1.08861 11.79215 1.08262 -0.006696 0.010990 -0.005281
4.21196 15.55973 3.57871 -0.013386 0.043502 -0.018776
1.55126 14.35705 0.63959 -0.018567 0.016177 0.006939
3.56661 0.25204 6.71737 -0.011437 0.000896 -0.024237
2.46399 0.81665 4.25725 -0.018952 0.041593 0.001937
2.55388 16.56746 1.70967 -0.009743 0.021536 0.006919
3.51157 13.85341 14.11565 0.017857 -0.026408 0.031103
2.95846 16.34365 14.81306 -0.007634 0.050298 0.028348
5.58376 13.98789 11.82897 0.011064 -0.012737 0.003816
3.67248 15.78692 12.28213 0.000843 -0.003364 0.018256
3.20222 12.51554 16.38853 -0.027552 -0.000659 0.013986
0.77118 12.77684 15.39066 -0.016141 -0.000343 0.008152
5.75383 0.13971 0.72040 -0.018779 0.025640 -0.027827
6.75899 2.31862 16.36382 0.046381 0.048704 0.024170
11.29978 4.35362 4.42721 0.128347 0.029234 0.110242
11.97197 5.37553 2.05651 0.021619 -0.074969 0.023765
9.41608 15.97090 6.78705 -0.015477 0.015130 0.003013
4.86642 0.56334 8.97853 -0.024826 0.012870 -0.010723
6.69025 15.77023 10.27270 -0.001985 0.006285 -0.011866
9.66513 5.08029 11.07648 0.020201 -0.013252 -0.050498
11.39921 4.41961 9.18973 0.029055 -0.014850 -0.064503
8.77240 4.12565 8.76746 0.028152 0.031513 -0.034283
4.24655 1.72773 15.88838 -0.034588 0.026166 -0.006596
8.46245 4.31886 16.06299 0.012503 -0.015279 0.052959
7.29395 6.50649 15.06643 0.015904 0.017651 0.026306
10.50172 8.92990 2.63593 0.044275 -0.043022 0.016589
9.30412 11.22138 1.83815 -0.011727 -0.037419 0.003640
5.86239 7.54165 8.41708 -0.032078 -0.027392 -0.035580
7.15316 2.99445 6.94231 0.012081 0.010550 -0.030389
8.36538 8.48348 8.91242 -0.003183 -0.048079 -0.079938
10.27729 10.78611 14.92365 0.033638 -0.004432 0.025460
9.35242 11.52773 12.45312 0.006717 -0.009656 0.014976
9.04637 5.11016 13.62462 0.006798 0.004922 0.023629
4.64003 4.66715 15.61882 -0.000764 0.010280 0.006770
8.93738 15.34533 16.31488 0.028116 -0.008952 -0.007167
12.94207 13.05536 4.16975 -0.010123 -0.015006 -0.008563
7.33426 15.53490 1.84363 0.022813 -0.010517 -0.000732
9.84124 14.02770 8.51628 0.007942 -0.006389 -0.020715
6.97781 13.12663 6.96521 0.009863 0.002515 -0.022659
5.69665 11.24024 8.50397 -0.004438 -0.020008 -0.008541
12.76759 11.82766 14.80806 0.004947 -0.000908 0.023974
6.94270 13.14184 9.70525 0.007680 0.004238 0.022664
9.03582 16.65772 12.48328 0.006861 -0.008090 0.008327
10.63475 14.85724 11.25639 0.016885 0.008178 0.009077
8.19805 14.18449 11.79877 0.013215 -0.008501 0.008512
10.61634 13.27412 15.66762 0.014888 0.000999 0.004571
12.21932 14.89702 2.35897 -0.004406 0.002868 -0.005254
13.64818 3.37730 1.31729 -0.078284 -0.168249 0.039132
14.40040 5.19000 3.13137 0.010178 -0.066087 0.039312
11.49956 0.91442 7.52979 0.007379 0.055379 0.034950
12.30822 16.22544 9.69265 -0.004974 0.007903 0.016069
13.95596 1.46586 13.38653 -0.005356 0.001543 0.037887
12.70512 2.14615 9.59845 0.017176 0.063409 -0.012040
14.37626 6.58478 12.00209 -0.007248 -0.037862 0.003941
15.92110 4.53445 11.13660 0.000102 -0.011628 -0.009670
13.26488 4.29392 11.09382 -0.022611 -0.003121 -0.046370
12.52463 1.56868 15.66494 -0.001916 0.024418 0.045764
10.00809 0.80618 14.89132 0.040187 -0.001638 0.029760
0.51687 9.39304 5.43883 -0.019858 -0.118688 -0.004768
16.36510 11.72728 6.16919 -0.023518 -0.046397 -0.033934
0.52851 11.41118 3.64918 -0.024888 -0.011433 0.011484
15.46211 7.75539 6.72961 0.040013 -0.058184 -0.092172
10.85182 6.04718 6.41183 0.117197 -0.137186 -0.113930
13.93657 4.25834 8.49388 0.018825 0.023630 -0.051125
14.55020 9.18238 12.78604 -0.010362 -0.032902 0.031708
13.62188 7.86076 8.66693 0.058386 -0.013197 -0.062766
15.84631 11.26093 13.91232 0.000604 0.021729 0.064194
16.06046 10.80115 11.30716 -0.042463 -0.038971 0.028921
13.68443 11.61902 12.35409 -0.011239 0.009888 0.022295
14.21299 7.23730 14.58154 -0.056783 -0.013566 0.096010
12.59478 10.60236 2.75910 -0.034492 -0.087327 0.040779
16.33311 14.09348 5.04522 -0.014497 0.009372 -0.023309
13.70279 12.72466 1.66925 -0.005774 -0.024072 -0.006743
15.83797 16.66919 4.72578 -0.009712 0.041612 -0.024354
0.57043 15.38769 2.91548 -0.015451 0.015880 -0.014842
14.70867 14.80252 3.08115 -0.013241 0.003829 -0.019440
14.78675 13.51757 7.19587 -0.021927 -0.016717 -0.012847
12.39022 13.04755 8.35857 0.001194 -0.016037 -0.029498
11.08121 8.26063 8.10590 0.007464 -0.045620 -0.099611
15.17722 13.83353 14.41857 -0.036074 0.018704 0.012515
13.09272 13.95203 10.84791 -0.007714 0.012782 0.017208
14.19243 16.18433 15.19924 -0.010430 0.026053 0.007807
12.55580 16.13025 12.39866 -0.010463 -0.012323 0.020853
11.73669 11.36871 0.37379 0.024141 -0.026527 0.049411
2.92662 3.62234 1.92266 0.009910 0.015624 0.073795
5.72145 5.27193 3.83901 0.001740 -0.004172 -0.012131
0.40138 1.47147 6.83875 -0.021197 0.027638 -0.040558
4.44524 3.53772 11.70274 -0.020297 0.003124 0.006239
15.38249 1.96230 15.84131 -0.005885 0.014742 0.039474
4.00670 8.37445 1.69086 0.024963 0.110595 0.094002
0.33443 7.95186 16.59227 -0.002842 -0.046425 0.024679
4.87410 9.54714 4.37061 0.045284 0.015694 0.106220
5.58270 11.08246 1.78555 0.013291 0.029261 0.068879
1.61634 4.67733 7.74900 0.003284 0.019942 -0.022088
4.38606 6.86085 13.79607 0.002407 -0.009396 0.006369
0.62270 7.07746 9.43582 0.007425 -0.010760 -0.017717
2.57257 9.95558 13.01136 0.001103 -0.016087 0.003370
0.09774 7.47379 13.21522 0.000908 -0.008917 -0.002175
3.02280 11.73659 6.71440 0.002042 0.054697 0.042279
0.95058 13.90270 7.57779 -0.024370 -0.008697 0.019058
1.38226 11.34276 9.27060 -0.051190 0.055702 0.054945
3.52928 13.58177 9.11048 0.011967 0.031046 0.010648
10.15532 1.35904 4.94919 -0.005798 0.008151 0.015859
9.33247 5.97591 3.08768 0.017391 -0.027009 -0.012385
10.70663 2.36579 12.64924 -0.003806 -0.013418 0.009136
7.34557 1.81116 9.63363 -0.001425 -0.019961 -0.046386
6.22895 0.09171 14.60773 -0.003610 0.014148 -0.007518
8.39496 10.02405 4.26850 -0.007591 -0.000002 0.025859
10.44406 11.92654 6.57622 -0.007236 -0.016667 -0.045921
7.94654 6.92356 6.51437 0.011081 -0.019139 -0.020052
7.98745 9.20253 10.11209 -0.006569 0.003368 0.043885
10.29429 7.46549 12.60851 -0.011707 -0.022140 -0.007269
12.11723 9.63925 10.43148 0.012724 -0.079910 -0.051482
6.78950 0.15531 1.67731 0.018500 0.007232 0.016298
6.51273 9.11197 15.89129 0.018065 0.000672 -0.005841
9.00938 14.04961 3.73660 0.002506 -0.003928 0.015055
11.88642 15.57549 5.57318 -0.064446 0.052553 0.039613
5.82487 13.54096 15.85684 -0.010201 -0.009520 -0.004539
13.06167 2.26309 1.98968 0.087715 0.018371 0.070431
14.28990 2.18047 5.60084 -0.012719 0.055722 -0.033815
16.36889 7.05349 4.10830 -0.046051 -0.068170 0.015771
0.41804 4.11399 3.66982 -0.050092 -0.056851 0.197981
14.67697 16.50317 7.48679 0.014480 0.055919 -0.078812
14.21263 5.96878 0.35715 -0.017574 -0.031783 0.076903
11.88175 7.78303 16.14273 -0.039582 0.047370 0.021808
12.31046 8.72484 4.89623 -0.009884 -0.031856 0.016846
12.30589 5.03137 14.90205 -0.002101 0.059479 0.023979
15.65856 15.84200 11.55284 0.033898 0.008932 0.002363
14.38085 10.10463 0.59568 -0.013135 0.008932 0.002778
3.82309 4.04533 5.37730 0.000935 0.001040 -0.004847
1.42624 0.44842 11.64261 0.000623 0.004349 0.000682
10.26286 3.50309 2.30756 0.037071 0.003770 0.010069
6.95876 16.38455 7.84201 -0.008479 0.005327 0.001806
6.74109 4.20573 14.13117 0.008070 0.006047 0.005597
8.95468 7.89784 16.42455 0.016655 0.007163 0.009303
6.88384 9.39619 7.03778 -0.013234 0.002850 -0.021372
6.30953 13.75772 3.42656 -0.007906 -0.005788 0.001513
8.25476 11.48087 8.30228 0.011297 -0.010497 -0.008675
9.82373 14.52353 13.65970 0.000705 0.011781 0.000005
14.56261 4.36974 13.26326 -0.000992 0.002234 0.000577
15.67766 9.36764 8.70690 -0.003880 -0.005801 -0.021964
4.09312 3.25791 6.81513 0.002284 -0.005691 0.009979
4.42511 15.19744 12.01306 -0.012220 0.007405 0.000284
8.57198 16.42764 6.95929 0.005583 -0.013035 0.006193
10.12062 11.29991 1.29595 0.001478 0.002598 -0.005010
6.17951 2.93484 7.12170 -0.005358 -0.000420 0.001915
4.46218 3.73631 15.85932 0.000348 -0.012656 -0.011898
12.78264 12.10385 3.98350 -0.000990 0.011128 0.009233
9.66477 14.70674 7.80880 -0.002197 0.005762 0.015601
12.88044 11.77241 13.81898 0.010193 -0.002499 -0.022322
14.81033 1.73899 13.00323 -0.002482 -0.000409 -0.003350
11.11657 6.77034 7.02815 -0.016965 0.103529 0.136196
14.85975 4.02847 8.70153 -0.009668 0.008143 0.004306
0.19113 16.56489 14.79108 -0.006106 0.016055 0.009668
16.14167 2.14663 11.98543 -0.002209 0.012336 -0.003971
0.16383 5.32557 15.56428 0.012759 0.003316 0.009934
0.92177 9.47908 2.07218 -0.014278 0.000945 0.006682
16.08281 13.05732 10.14193 -0.005683 -0.003746 0.013165
4.27498 11.77922 11.81434 -0.003120 0.001369 0.000670
2.56639 14.41624 5.17186 -0.000210 0.006204 0.003529
1.51937 0.56904 4.22612 -0.004669 -0.017252 -0.000315
1.43561 14.83728 10.78397 -0.004750 0.018527 0.001137
9.15155 2.19840 0.51692 0.008080 0.004492 0.010784
9.26747 1.91780 7.67180 0.006676 0.018913 -0.010462
7.03836 6.94722 0.81247 0.011974 0.001622 0.004337
8.15621 8.91364 1.76115 -0.002652 -0.016027 -0.002756
7.75894 6.52986 11.94085 0.008509 -0.010868 -0.000605
8.49518 9.52748 13.73929 0.000929 -0.003788 0.000248
11.42150 15.47572 16.60138 0.001393 -0.000341 0.001023
8.25733 15.30109 0.27288 -0.013600 0.005173 0.022755
7.03245 15.89209 4.34733 0.001752 0.010335 0.012319
10.35667 1.18382 9.78894 0.015029 -0.000460 0.003313
15.20571 12.10148 16.25400 0.006737 0.011138 0.003038
12.69303 14.42338 14.12102 -0.009090 0.003028 0.005795
3.51583 4.51886 1.68360 -0.006044 0.006558 -0.006373
5.40976 4.74110 2.92941 0.005168 0.001487 0.000945
5.33400 3.55649 12.35070 -0.000571 0.001761 -0.005140
0.05399 8.15940 0.86843 0.005899 0.017825 -0.015574
6.58925 10.65566 1.70894 0.005732 0.003169 -0.002148
0.57005 4.36162 7.64795 -0.012378 -0.007529 0.004363
5.20226 6.42152 13.20609 0.007563 0.003372 -0.007302
0.68589 8.16387 9.58137 0.000909 0.006075 0.001221
0.48365 7.72711 12.21806 -0.005024 -0.001374 0.003731
2.39681 11.71697 5.81359 0.012136 0.002250 -0.007473
4.03386 14.29076 8.43494 0.010438 0.000580 0.005073
9.34897 2.02041 5.29493 -0.009224 -0.002121 -0.012443
8.49397 5.47562 3.59086 0.003116 0.000339 -0.006583
6.22608 0.72255 13.70890 -0.000980 -0.009472 0.000093
10.72004 10.86199 6.60061 -0.000132 -0.009588 0.011917
11.09203 9.96773 10.64960 -0.010009 0.017114 0.010168
7.61374 0.81535 1.35582 -0.005871 -0.002068 -0.000760
6.93115 10.00061 16.37996 0.000089 0.001654 0.003099
12.23421 14.88494 6.35160 0.012801 -0.007447 -0.008753
6.35477 12.78591 16.45189 0.005574 0.004197 0.006692
15.36737 15.78327 7.93179 -0.006170 0.001154 0.013383
11.22044 7.38649 0.16137 -0.002272 -0.023602 0.015558
11.40751 4.79443 15.49176 -0.022076 -0.015775 0.000479
15.05176 0.05425 11.34745 -0.012750 -0.007280 0.000204
14.21107 9.09096 0.98081 0.008715 -0.000920 0.006602
3.14591 2.85303 1.17081 -0.025715 0.000099 -0.005004
6.12179 6.25050 3.53978 -0.003115 0.002601 -0.000667
4.44926 4.44131 11.07572 0.001129 -0.002441 -0.001323
16.12631 8.10982 15.97014 0.006078 0.005188 -0.003350
5.22684 11.30738 0.77403 -0.018539 -0.014715 0.005622
2.13106 4.42064 6.81221 0.001725 0.001147 0.000541
4.80291 7.64267 14.44211 0.003775 0.001971 0.000426
16.24926 6.78758 9.33671 -0.007555 0.004655 0.004738
0.42700 6.45340 13.45558 0.004105 -0.009551 0.000526
3.23740 10.69223 6.98217 0.006648 -0.001831 -0.010812
4.27740 12.88509 9.50407 0.002280 -0.009141 -0.000383
10.96260 1.99529 4.56594 -0.012342 -0.013178 -0.000768
8.99040 6.32082 2.10204 0.006326 -0.017018 0.007115
5.52834 15.94704 14.44235 0.001102 -0.005400 -0.001109
11.02338 12.42373 5.78528 0.002802 0.007649 0.008230
12.62768 10.48301 9.94821 0.016507 0.021100 -0.003469
6.38734 0.51386 2.63837 -0.007523 0.004609 0.008378
6.54204 9.29186 14.80904 0.002289 -0.003424 0.012733
11.38502 14.98504 4.80180 0.007497 -0.015526 -0.007397
5.62623 14.40508 16.50571 0.005398 -0.005349 0.003290
13.75732 15.98499 7.21584 0.001236 0.004266 0.016215
11.26200 8.05903 15.28043 0.006387 -0.014147 -0.020694
12.93066 4.13025 14.89374 0.015149 -0.003449 0.003986
15.16718 14.98752 11.07154 -0.001679 0.002710 0.002133
14.34737 10.06615 16.26445 0.000512 -0.000241 0.011523
3.24282 3.24643 2.90482 0.024269 0.003679 -0.022677
6.52376 4.69061 4.31768 0.000996 -0.006182 0.007590
4.51394 2.65887 11.04487 0.002211 0.006770 0.001370
1.10319 8.67993 16.29833 -0.001196 0.006512 0.001837
5.65404 12.03241 2.33380 0.020922 0.007270 -0.005928
2.07937 4.11332 8.56570 -0.001368 -0.015567 0.003727
3.64479 7.29846 13.11214 0.003418 0.004054 -0.003246
1.00954 6.58799 10.34267 -0.005151 0.001859 0.003149
0.54710 8.16830 13.93312 0.011531 -0.002173 0.004918
3.98571 12.20113 6.45637 0.008532 -0.023485 -0.033167
3.11251 14.16767 9.94006 0.000640 -0.007790 -0.006536
9.76835 0.75840 4.10993 0.001590 0.020528 -0.003978
9.62258 6.84909 3.68317 -0.000306 -0.011203 0.001361
7.22853 16.33514 14.72901 0.000315 -0.001809 0.002719
9.37943 12.00168 6.32384 -0.001489 0.004801 0.006266
12.61571 9.45568 11.38989 0.003151 0.005359 0.007257
5.46324 9.02547 16.19897 0.005612 -0.000138 0.008066
12.76906 16.03707 5.11108 0.015021 -0.014924 -0.004679
6.49319 13.85185 15.04271 0.003924 -0.001609 0.005015
14.43380 0.54922 8.27921 -0.005980 -0.009204 0.018812
12.33643 8.70532 16.51878 0.016170 -0.001803 -0.002574
11.97110 5.23125 13.87515 -0.004011 -0.005922 0.006997
15.67690 15.65695 12.63490 -0.008452 0.000752 -0.002907
15.38576 10.42343 0.89983 -0.006046 -0.005728 0.000827
7.52909 3.69183 1.59783 0.005864 0.001647 0.018966
8.13726 2.02980 13.59138 0.006945 -0.006313 0.001945
12.84944 8.10083 2.28080 -0.006703 -0.011734 0.000650
13.96714 9.75821 7.00548 0.001665 -0.009747 -0.018690
1.15340 0.76346 6.44811 -0.000772 -0.003394 -0.007752
15.67247 2.85907 15.26896 -0.002104 0.001434 -0.003614
3.31833 7.73773 2.26650 0.000744 -0.031996 -0.037178
5.69649 8.81925 4.40131 0.003673 -0.009011 -0.022712
2.29848 9.42643 12.08805 -0.000259 0.002614 0.000189
0.52224 14.38566 8.46659 -0.006584 0.000480 -0.006206
0.74554 10.72427 8.61553 0.003033 -0.000046 -0.003558
10.31060 2.83886 11.74292 0.000608 0.000126 -0.003021
8.14112 1.56071 10.35471 -0.004216 0.003500 -0.001696
8.03959 9.07366 4.68834 -0.000929 -0.000679 0.000305
7.28109 6.91368 5.63901 -0.000299 0.002893 0.008663
10.21127 8.25317 11.85018 0.018880 -0.005167 0.003677
9.15031 13.10274 3.19814 -0.000998 0.000371 -0.006654
12.49259 15.60221 1.74849 -0.003362 -0.009636 0.003734
14.14067 2.91978 6.40052 0.006255 -0.009809 -0.000977
15.57275 7.69575 3.68987 -0.002917 -0.002715 -0.007365
1.23679 4.35241 4.37135 -0.008493 -0.007265 -0.006508
15.03456 5.36735 16.69671 0.012394 -0.003774 -0.002560
11.77940 7.80895 5.18894 -0.004904 0.021274 0.000286
0.66656 2.44918 6.41000 0.017692 -0.003464 -0.001272
15.07801 2.32753 0.07100 0.027462 -0.014769 -0.029554
4.92801 7.79372 1.53140 -0.020196 -0.033396 -0.015370
4.01234 9.10862 4.88922 -0.013417 -0.004505 -0.020568
2.55556 9.23482 13.84103 -0.001093 -0.000799 0.005136
1.51752 14.69032 7.05672 0.002970 0.007194 -0.006279
2.16885 10.68534 9.67889 0.004668 -0.003235 -0.013412
10.97078 3.17521 13.34201 0.001002 0.006380 0.009372
6.63628 2.47948 10.14765 0.001571 0.001848 0.001298
9.17301 10.41800 4.93426 0.011937 0.008700 -0.011185
7.97163 5.90458 6.92457 -0.001956 -0.000278 -0.001553
10.04522 7.91594 13.57882 0.006884 0.000312 -0.015012
9.83727 14.72283 3.48163 0.005430 -0.003527 -0.001109
12.11925 1.98572 1.49525 -0.002499 0.000490 -0.041393
14.64683 2.70151 4.70382 -0.003882 -0.006253 0.003644
0.54979 7.14141 3.42721 0.008644 -0.026107 -0.014347
0.09390 3.08371 3.89619 0.036763 -0.003281 -0.010307
14.68232 6.86127 0.79953 0.000511 -0.004184 0.008617
13.37940 8.57059 5.09853 -0.012231 0.003095 0.001774
10.09505 13.91875 1.29653 0.002201 0.003223 -0.003877
13.76079 1.41319 1.92601 -0.014031 0.007107 -0.020465
11.64304 1.23482 15.35502 -0.039395 -0.012021 -0.017844
15.27634 4.96922 5.49496 -0.075353 -0.038906 0.072260
13.30779 1.74470 5.36883 0.009824 0.003436 0.000932
15.04203 10.36726 4.45742 -0.005855 -0.015200 0.004360
11.95760 9.54358 5.53609 -0.005323 -0.016561 -0.006250
1.17049 12.59161 11.73305 -0.020858 -0.004067 0.012317
1.80473 10.71471 13.21804 -0.004804 -0.000452 -0.000271
9.78640 6.37701 8.90410 0.011476 0.014121 -0.011993
11.61757 1.81161 12.40287 0.008444 0.001564 -0.004176
12.87277 2.47272 3.05391 -0.003479 0.018959 -0.016162
9.51374 0.13531 15.42532 -0.002943 0.001191 -0.007865
5.35207 8.77981 12.72301 0.005846 0.005714 -0.002045
7.00485 9.68119 10.00446 0.001173 0.014266 0.009322
8.95568 12.38319 12.18756 -0.000136 0.001625 -0.001793
5.65222 10.52958 7.83805 -0.001492 0.009236 0.005482
8.74274 9.97127 10.32021 -0.012777 0.002386 -0.008365
7.93572 8.49907 10.95239 -0.004896 -0.001807 -0.014159
7.93120 11.77788 14.58300 -0.003314 -0.000305 0.006843
11.33761 7.12325 12.63679 0.009981 0.015861 -0.005101
4.19336 8.57367 6.82722 -0.002559 -0.004630 0.002863
3.55726 8.55983 0.70406 -0.000525 -0.017666 -0.000972
11.70238 3.61834 6.73692 0.028704 -0.038361 0.043132
8.95800 7.16863 6.17398 -0.022511 0.016076 -0.002722
10.44859 11.79240 9.37799 0.001759 -0.017442 0.005883
9.03978 13.85325 4.81895 0.000486 -0.004195 -0.003957
13.23066 5.32174 5.81876 0.160405 0.019506 -0.008739
7.55787 10.73474 4.26952 0.001937 0.000070 -0.016533
5.18707 10.44098 4.92849 -0.011642 -0.003564 -0.004333
4.06756 13.01071 3.87271 0.000316 0.017807 0.000130
4.43709 1.25574 2.78477 0.011096 0.019496 -0.000603
3.17162 0.56031 5.86433 0.002325 -0.000600 0.008590
14.34107 11.49482 8.66460 0.001124 0.002194 -0.017357
10.13731 8.39947 8.37479 -0.015603 0.002149 0.006121
4.92541 14.35719 5.71973 -0.004770 0.005086 -0.009455
6.16055 13.57967 6.68414 -0.002296 0.003514 -0.001716
11.87770 6.89831 10.16481 0.008236 -0.002611 -0.007956
13.62472 12.46220 11.83616 0.003679 -0.011188 0.001862
13.25198 11.60910 6.44316 -0.003208 -0.007118 -0.009041
12.89575 13.56078 9.95508 0.003191 -0.004680 -0.004231
0.29725 3.09106 1.16755 -0.000437 0.014855 0.043875
2.42827 6.60199 5.05893 0.014853 0.011409 0.011347
1.42881 15.02849 13.28670 0.006833 0.000567 0.008619
5.14348 13.11205 11.79278 -0.004318 0.006439 0.000493
13.57679 14.08317 16.39762 -0.001777 0.005381 0.003139
13.20817 0.18009 12.53659 0.009763 -0.000700 -0.012121
-----------------------------------------------------------------------------------
total drift: 0.075998 -0.013354 -0.051987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0507506207 eV
energy without entropy= -2429.3189631568 energy(sigma->0) = -2429.14015480
d Force = 0.2149594E-09[ 0.215E-09, 0.215E-09] d Energy =-0.7201743E-06 0.720E-06
d Force =-0.8797075E-07[-0.880E-07,-0.880E-07] d Ewald =-0.8614734E-07-0.182E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1249978E-03 (-0.7145745E-01)
number of electron 1276.0000586 magnetization
augmentation part 63.0241833 magnetization
free energy = -0.242905062580E+04 energy without entropy= -0.242932005597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1472860E-02 (-0.2034720E-02)
number of electron 1276.0000586 magnetization
augmentation part 63.0224716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
0.6901
free energy = -0.242905209866E+04 energy without entropy= -0.242931879003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.3439393E-03 (-0.3531637E-03)
number of electron 1276.0000586 magnetization
augmentation part 63.0245513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
0.9681 0.4432
free energy = -0.242905175472E+04 energy without entropy= -0.242932045734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1237618E-03 (-0.7354477E-04)
number of electron 1276.0000586 magnetization
augmentation part 63.0235555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
1.4790 0.9111 0.3958
free energy = -0.242905163096E+04 energy without entropy= -0.242931997930E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.1843431E-04 (-0.5823319E-04)
number of electron 1276.0000586 magnetization
augmentation part 63.0248706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.0828 0.9557 0.4356 0.3142
free energy = -0.242905164939E+04 energy without entropy= -0.242931911602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.5808499E-04 (-0.2464573E-04)
number of electron 1276.0000586 magnetization
augmentation part 63.0241275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
2.1771 0.9405 0.9405 0.4250 0.3125
free energy = -0.242905159131E+04 energy without entropy= -0.242931975498E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.4862304E-05 (-0.4780037E-05)
number of electron 1276.0000586 magnetization
augmentation part 63.0241275 magnetization
free energy = -0.242905159617E+04 energy without entropy= -0.242931967427E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.4384 2 -89.1507 3 -87.8816 4 -88.6646 5 -88.9241
6 -89.2743 7 -89.2843 8 -88.8745 9 -88.1879 10 -88.9090
11 -88.7463 12 -87.4788 13 -88.5823 14 -88.5381 15 -87.8500
16 -88.3905 17 -89.3159 18 -88.2658 19 -89.4631 20 -89.0518
21 -87.1150 22 -88.6401 23 -87.6427 24 -88.4309 25 -88.9381
26 -88.0790 27 -88.5884 28 -88.2920 29 -88.6240 30 -88.0397
31 -88.0590 32 -88.6051 33 -88.5538 34 -88.1578 35 -87.7824
36 -88.1890 37 -88.4365 38 -88.2164 39 -88.2008 40 -88.4096
41 -88.0102 42 -88.0018 43 -88.6359 44 -89.1599 45 -89.2673
46 -88.5998 47 -87.8453 48 -88.6717 49 -88.1835 50 -88.7131
51 -88.4975 52 -89.2158 53 -89.0268 54 -87.6566 55 -89.1015
56 -88.4387 57 -88.9502 58 -88.4506 59 -88.7776 60 -88.0981
61 -89.2072 62 -89.0746 63 -88.7786 64 -89.1544 65 -89.3939
66 -88.4939 67 -88.6867 68 -88.7392 69 -88.1175 70 -75.1685
71 -75.5344 72 -75.2962 73 -75.1028 74 -75.0862 75 -74.7425
76 -75.1252 77 -75.4310 78 -74.9566 79 -75.3596 80 -75.0128
81 -74.7508 82 -74.6952 83 -75.1765 84 -75.4842 85 -74.8881
86 -74.9926 87 -74.8073 88 -75.2094 89 -75.2605 90 -75.3147
91 -74.9696 92 -75.7067 93 -75.2920 94 -74.9042 95 -75.0546
96 -75.2904 97 -74.2287 98 -74.9965 99 -75.0663 100 -75.3264
101 -75.2125 102 -74.9384 103 -74.9571 104 -75.1400 105 -75.1602
106 -75.2224 107 -74.8798 108 -75.1685 109 -74.8655 110 -75.4161
111 -75.1014 112 -74.7543 113 -74.9855 114 -74.6674 115 -75.1512
116 -74.4446 117 -75.2721 118 -75.0164 119 -74.7062 120 -74.7642
121 -74.7404 122 -75.1704 123 -74.9322 124 -75.4270 125 -74.2130
126 -75.0433 127 -74.9432 128 -74.8474 129 -75.2066 130 -74.8626
131 -74.7127 132 -75.2196 133 -75.1082 134 -75.1653 135 -75.1010
136 -75.0200 137 -74.8150 138 -74.8626 139 -75.2094 140 -75.0692
141 -75.0904 142 -75.3932 143 -75.2254 144 -74.4416 145 -74.8948
146 -75.2424 147 -75.1689 148 -75.1970 149 -75.2637 150 -74.7199
151 -75.1059 152 -75.1203 153 -74.9735 154 -75.1232 155 -74.9218
156 -75.1368 157 -74.7247 158 -75.2963 159 -75.1541 160 -75.2102
161 -75.0722 162 -75.4150 163 -75.3281 164 -74.9759 165 -75.1870
166 -74.8560 167 -74.8589 168 -74.8818 169 -74.7948 170 -74.5758
171 -75.4525 172 -52.3964 173 -52.8075 174 -52.6284 175 -52.6063
176 -52.4037 177 -52.0810 178 -52.3686 179 -52.2910 180 -52.1033
181 -52.7185 182 -52.6547 183 -52.6335 184 -52.6142 185 -52.4862
186 -52.1613 187 -52.1778 188 -52.2710 189 -51.9700 190 -52.2984
191 -52.4218 192 -51.9639 193 -52.4309 194 -52.4963 195 -52.4672
196 -52.3756 197 -52.3882 198 -53.9127 199 -52.3860 200 -52.1633
201 -55.7402 202 -52.3362 203 -52.2601 204 -52.1044 205 -52.2920
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1196.61438 1196.61438 1196.61438
Ewald -9148.23469 -9192.25078 -8238.37415 -591.78238 -252.64284 -627.71529
Hartree 10533.22407 10754.53961 11576.96674 -381.88341 -141.34639 -555.42276
E(xc) -5347.59621 -5348.31009 -5348.45438 -0.27972 -0.91913 -0.31818
Local -17255.35885-17436.13482-19237.00714 961.10459 335.64986 1185.50710
n-local -909.20569 -910.84300 -914.68864 -4.10223 3.77696 -2.40578
augment 346.35276 347.06646 349.57491 1.16892 2.11863 0.96308
Kinetic 20562.23029 20561.16627 20577.95886 17.62378 50.23705 -6.25972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9739538 -28.1519583 -37.4094062 1.8495530 -3.1258698 -5.6515471
in kB -7.5485683 -9.6708577 -12.8510081 0.6353648 -1.0738096 -1.9414389
external PRESSURE = -10.0234780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4663.95
direct lattice vectors reciprocal lattice vectors
16.680000000 0.000000000 0.000000000 0.059952038 0.000000000 0.000000000
0.000000000 16.680000000 0.000000000 0.000000000 0.059952038 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.670E+01 -.476E+02 0.417E+02 -.739E+01 0.541E+02 -.456E+02 0.697E+00 -.654E+01 0.396E+01 -.298E-03 0.962E-04 0.937E-04
0.159E+02 0.297E+02 0.172E+02 -.168E+02 -.313E+02 -.198E+02 0.975E+00 0.161E+01 0.262E+01 0.147E-03 0.423E-03 0.704E-04
0.175E+01 0.439E+02 0.524E+02 -.310E+01 -.469E+02 -.591E+02 0.135E+01 0.306E+01 0.669E+01 -.155E-03 0.153E-04 0.611E-04
0.120E+02 0.663E+01 0.228E+01 -.137E+02 -.865E+01 -.384E+01 0.167E+01 0.202E+01 0.160E+01 0.125E-03 -.463E-03 0.202E-03
0.318E+02 -.239E+02 -.273E+02 -.369E+02 0.266E+02 0.326E+02 0.515E+01 -.272E+01 -.523E+01 0.433E-03 0.149E-03 -.100E-03
0.290E+02 0.110E+02 0.178E+02 -.322E+02 -.116E+02 -.183E+02 0.314E+01 0.545E+00 0.590E+00 -.781E-04 -.177E-04 0.178E-03
0.378E+02 0.859E+02 0.534E+01 -.415E+02 -.929E+02 -.548E+01 0.366E+01 0.698E+01 0.150E+00 0.219E-03 0.821E-04 0.187E-03
0.797E+01 -.510E+01 -.235E+02 -.850E+01 0.397E+01 0.264E+02 0.526E+00 0.114E+01 -.295E+01 -.743E-04 0.124E-03 -.805E-04
-.421E+02 -.486E+02 -.373E+01 0.470E+02 0.542E+02 0.497E+01 -.492E+01 -.561E+01 -.126E+01 -.218E-03 -.346E-03 0.180E-04
-----------------------------------------------------------------------------------------------
0.128E+03 0.850E+02 0.158E+02 0.185E-12 -.183E-11 -.232E-11 -.128E+03 -.850E+02 -.158E+02 0.318E-01 -.265E-01 -.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16365 0.82861 15.93725 0.059872 -0.036832 -0.044194
3.83363 1.28150 7.95575 -0.000415 -0.058200 0.042243
1.11091 4.07329 1.93622 0.024202 0.089618 -0.278070
4.31994 5.42565 5.02817 0.022408 0.012652 0.036047
0.85243 1.43900 8.63811 -0.008862 -0.097370 0.049733
2.92086 1.27607 15.01512 0.023050 -0.026252 -0.036548
0.12297 3.15147 11.11191 0.019940 -0.021177 -0.004305
2.89401 3.40066 12.69632 0.005528 -0.025349 -0.002106
0.96601 6.20984 16.45966 0.030325 0.054308 -0.104518
4.50342 7.31230 7.53042 0.009142 0.049860 0.014055
1.39466 10.84209 2.37549 0.072254 -0.034662 -0.013384
4.36804 9.95443 2.62600 -0.097218 -0.123011 -0.203108
1.68896 6.49635 8.04367 0.049053 0.030279 0.026066
3.53352 5.55513 14.79724 -0.017165 0.015057 -0.017377
0.33169 12.00382 10.64725 0.063656 0.002936 -0.061797
4.24075 10.74999 12.90114 -0.001409 0.002570 -0.003544
1.65745 12.86475 16.76006 0.027233 0.013788 -0.011700
3.93160 14.29002 4.60535 0.005900 -0.039535 0.019345
1.18099 15.71460 1.43514 0.019954 -0.035478 0.006282
3.44032 0.21376 3.03992 0.059087 -0.045087 -0.000357
2.22151 12.63478 8.16579 -0.006045 -0.088756 -0.050950
4.26210 12.85102 15.16637 -0.005430 0.003985 -0.024286
0.67230 16.10413 10.86563 0.003073 -0.028063 0.010175
2.85914 15.24809 13.58537 0.001374 -0.017890 -0.063066
5.75450 1.06667 16.09801 -0.001203 -0.082493 0.028210
10.74237 0.17389 6.25092 0.013240 -0.064856 -0.022572
8.00362 3.11757 0.31082 -0.049898 -0.032788 -0.035118
10.72532 4.76860 2.95066 -0.126394 0.020702 -0.069265
6.47274 0.25582 9.14939 0.032897 -0.001992 0.007723
9.42123 1.29927 13.41432 -0.071406 0.022625 -0.048358
8.15168 2.71585 8.21295 -0.050798 -0.065869 0.043107
9.91418 5.03912 9.46473 -0.102277 0.042322 0.053190
7.83040 5.00607 14.71335 -0.015971 -0.005759 -0.089291
11.83746 4.83290 5.90563 -0.269915 0.035593 -0.043870
7.50100 7.59226 16.30918 -0.061865 -0.015598 -0.023790
9.08057 9.75941 2.56830 -0.021612 0.063554 0.003020
7.26390 8.12258 7.72879 0.067117 0.057600 0.079879
9.13795 6.05621 12.28135 -0.039853 0.065837 0.009432
8.95515 10.91934 13.93174 -0.046475 0.004015 -0.034839
10.31109 14.49502 16.72433 -0.032948 0.007809 -0.026574
10.73374 12.69989 8.24333 -0.019859 0.021914 0.021321
7.36611 14.80624 3.37779 -0.015937 0.004469 -0.035338
7.00057 12.24489 8.35130 -0.016223 -0.016610 0.018080
11.34994 11.81466 15.58926 -0.006511 0.025322 -0.040295
6.87376 14.27086 10.85077 -0.016634 0.017118 -0.001253
9.46157 15.08621 12.35114 -0.034089 0.008116 -0.019507
15.44862 0.83212 6.14302 -0.018486 -0.091366 0.087650
13.53537 4.96089 1.75080 0.019028 0.281906 -0.090870
15.71891 5.29687 4.10896 0.101609 0.105789 -0.162178
11.66885 0.95070 9.14949 -0.032454 -0.066558 0.008288
13.94570 1.11552 15.03013 0.033369 -0.036499 -0.037648
12.82474 3.77722 9.60146 0.002937 -0.051108 0.070885
14.51313 4.95290 11.90828 0.045003 0.018358 -0.023137
13.15274 6.50984 15.66273 0.085437 -0.083031 -0.096113
0.08126 7.83431 5.73359 0.044521 0.134207 0.118939
12.06537 9.05314 3.10441 0.000985 0.078018 0.018820
16.41170 10.72167 4.89470 0.044533 0.059946 0.036456
14.68763 8.74252 7.79960 -0.017650 0.010925 0.060918
14.93480 7.62650 13.18045 0.018280 0.020165 -0.068192
12.15626 8.12263 9.37792 -0.060771 0.001897 0.099436
15.04806 10.72261 12.58092 0.028650 0.051532 -0.068880
13.10625 11.23624 1.31291 0.013765 0.021411 0.005037
16.26566 13.33895 6.48969 0.039023 0.051822 0.061798
13.40763 13.86090 2.82288 0.001704 -0.006693 0.033290
16.00204 15.24183 3.95886 0.035125 -0.039944 0.064935
13.70765 12.35998 7.63171 0.037770 0.023204 0.008850
15.88016 12.47819 15.01453 0.035365 -0.010647 -0.015383
12.18341 15.32156 11.05280 -0.018491 -0.038825 -0.049785
13.83154 14.59703 15.03271 0.047943 -0.016883 -0.029837
0.14518 16.63090 0.57973 -0.017504 0.020581 0.004733
4.55686 2.69219 7.46722 0.009242 0.041889 -0.016650
4.78526 6.10578 6.45348 -0.004566 -0.025275 -0.032355
3.06366 6.27396 4.38232 -0.029731 -0.004055 -0.005824
2.47842 1.68527 8.76522 -0.007635 0.027940 -0.012190
0.52003 16.66843 9.30109 -0.001331 0.064708 -0.039283
2.91193 2.00824 13.56320 -0.005500 0.014676 0.001137
0.11326 2.60965 9.56308 -0.004604 0.026731 0.004034
2.65374 4.62855 13.75236 0.001420 0.011800 0.004178
1.62179 3.41559 11.65742 -0.031755 0.007020 -0.015451
1.58808 1.69086 15.85930 -0.040428 0.007221 0.024802
0.94314 5.55792 1.20492 0.013103 -0.088474 0.135834
2.96185 10.84970 2.75072 -0.013346 0.039061 0.028343
3.23294 6.92945 8.47469 -0.009289 -0.015550 -0.011382
1.36618 7.16709 6.53104 -0.039518 -0.007097 -0.048171
4.59017 11.47204 14.33573 0.000012 0.008837 0.026055
5.45192 9.71364 12.46857 -0.002826 -0.004545 0.007912
2.49222 6.25880 15.84185 -0.029271 -0.003832 0.019167
1.08889 11.79181 1.08206 -0.013474 0.009976 0.005298
4.21232 15.55966 3.57876 -0.013322 0.028719 -0.012868
1.55194 14.35720 0.63929 -0.016228 -0.003015 -0.000890
3.56743 0.25230 6.71753 -0.009613 -0.002397 -0.015575
2.46442 0.81605 4.25711 -0.044776 0.038613 0.006893
2.55472 16.56754 1.70950 -0.039564 0.006417 -0.015018
3.51172 13.85289 14.11564 0.002480 0.003606 0.016762
2.95775 16.34370 14.81321 -0.001915 0.033585 0.031606
5.58341 13.98783 11.82912 0.021015 -0.004957 -0.000822
3.67259 15.78676 12.28230 0.007919 -0.005021 0.017373
3.20245 12.51477 16.38797 -0.023520 0.000477 0.017727
0.77168 12.77613 15.39056 -0.017865 0.000410 0.010623
5.75437 0.13922 0.72087 -0.033999 0.034125 -0.049871
6.75900 2.31876 16.36337 0.038344 0.044308 0.023673
11.30162 4.35256 4.42686 0.118985 0.041761 0.099769
11.97154 5.37565 2.05566 0.020709 -0.070965 0.026440
9.41556 15.97113 6.78591 0.019529 0.002311 -0.001277
4.86634 0.56402 8.97873 -0.012073 0.006212 -0.000110
6.69008 15.77088 10.27313 -0.002412 -0.006398 -0.004054
9.66573 5.07995 11.07658 0.022115 -0.021018 -0.040703
11.39989 4.42015 9.18846 0.047426 -0.027933 -0.054153
8.77307 4.12438 8.76733 0.045262 0.055293 -0.017135
4.24612 1.72798 15.88817 -0.010678 0.021331 0.005842
8.46214 4.31871 16.06311 0.021516 -0.007913 0.050965
7.29403 6.50631 15.06625 0.014751 0.022264 0.031084
10.50263 8.92974 2.63642 0.017083 -0.039167 0.007817
9.30553 11.22175 1.83950 -0.016174 -0.028204 -0.002991
5.86258 7.54159 8.41692 -0.042616 -0.033069 -0.024539
7.15333 2.99434 6.94233 0.005579 0.009594 -0.021970
8.36560 8.48284 8.91302 -0.012684 -0.045682 -0.083103
10.27707 10.78629 14.92325 0.034763 -0.013715 0.027207
9.35173 11.52784 12.45253 0.004080 0.004599 0.010282
9.04581 5.11006 13.62429 0.005187 -0.009796 0.042632
4.63963 4.66757 15.61925 0.012926 -0.017374 0.023861
8.93722 15.34588 16.31552 0.039547 -0.015643 -0.007718
12.94348 13.05554 4.16947 -0.007527 -0.008303 -0.013568
7.33434 15.53441 1.84424 0.017568 0.003197 -0.008275
9.84060 14.02817 8.51601 0.012520 -0.016083 -0.010569
6.97761 13.12673 6.96487 0.024666 -0.004145 -0.016144
5.69690 11.24029 8.50367 0.000563 0.010624 0.016699
12.76729 11.82833 14.80779 -0.001625 -0.006239 0.010349
6.94246 13.14226 9.70544 0.007604 -0.003459 0.009650
9.03576 16.65803 12.48299 0.017109 -0.012691 0.019519
10.63468 14.85727 11.25617 0.022017 0.005788 0.007061
8.19771 14.18471 11.79882 0.022777 -0.006211 0.013003
10.61646 13.27415 15.66730 0.008308 0.006989 0.015002
12.22016 14.89706 2.35855 -0.011210 0.012754 -0.010878
13.64660 3.37770 1.31768 -0.069763 -0.176036 0.022410
14.39985 5.18926 3.13067 0.013777 -0.056375 0.046537
11.49930 0.91493 7.52928 0.011952 0.051643 0.033300
12.30805 16.22507 9.69266 -0.008839 0.026902 0.002710
13.95617 1.46600 13.38710 -0.021733 -0.000523 0.019780
12.70487 2.14604 9.59787 0.020111 0.059862 -0.009310
14.37746 6.58425 12.00077 -0.009519 -0.004094 0.027489
15.92228 4.53419 11.13673 -0.035482 0.004957 0.007373
13.26560 4.29290 11.09297 -0.018618 0.005711 -0.021338
12.52442 1.56872 15.66562 0.011832 0.028342 0.040390
10.00795 0.80625 14.89132 0.055682 0.002461 0.038565
0.51657 9.39270 5.43954 -0.032519 -0.102847 -0.023166
16.36561 11.72646 6.16975 -0.025943 -0.043536 -0.039689
0.52927 11.41060 3.64975 -0.029044 0.005372 0.006203
15.46245 7.75542 6.73034 0.026311 -0.044337 -0.079106
10.85443 6.04811 6.41082 0.118958 -0.108133 -0.089891
13.93791 4.25820 8.49291 -0.036251 0.015647 -0.025332
14.54997 9.18258 12.78569 -0.013971 -0.035713 0.030452
13.62144 7.86008 8.66631 0.047667 -0.004856 -0.053299
15.84554 11.26144 13.91252 -0.004603 0.001904 0.040519
16.06069 10.80167 11.30679 -0.054721 -0.052743 0.043612
13.68390 11.61907 12.35316 -0.003062 0.000590 0.026727
14.21307 7.23714 14.58162 -0.043668 -0.003271 0.073953
12.59479 10.60157 2.75965 -0.005825 -0.032530 -0.012820
16.33280 14.09316 5.04547 -0.018876 0.025852 -0.043926
13.70302 12.72484 1.66870 -0.005145 -0.022294 -0.004564
15.83808 16.66992 4.72450 -0.003435 0.028654 -0.027031
0.57166 15.38737 2.91544 -0.023699 0.013726 -0.008122
14.70918 14.80324 3.08063 -0.010987 0.002271 -0.023423
14.78764 13.51682 7.19699 -0.030726 -0.023226 -0.011995
12.38996 13.04794 8.35876 -0.005212 -0.009586 -0.021214
11.08022 8.26001 8.10609 0.008499 -0.042114 -0.089258
15.17756 13.83366 14.41916 -0.040501 0.020207 0.015657
13.09250 13.95250 10.84802 -0.002026 -0.001547 0.008299
14.19187 16.18455 15.19994 -0.012788 0.021137 0.002797
12.55476 16.13032 12.39836 0.026189 0.033689 0.048728
11.73695 11.36868 0.37400 0.002247 -0.021759 0.022853
2.92437 3.62213 1.92382 0.043737 0.018985 0.074237
5.72097 5.27197 3.83906 0.018540 -0.002525 -0.010775
0.40102 1.47154 6.83863 -0.010880 0.033902 -0.029560
4.44540 3.53738 11.70313 -0.000490 0.002653 -0.004191
15.38271 1.96198 15.84134 -0.015017 0.027444 0.033139
4.00698 8.37458 1.69107 0.041344 0.110082 0.110866
0.33407 7.95102 16.59277 0.000110 -0.022582 0.011744
4.87450 9.54803 4.37082 0.043588 0.017274 0.088613
5.58270 11.08263 1.78516 0.022895 0.030722 0.078430
1.61663 4.67776 7.74938 -0.007713 -0.008348 -0.007451
4.38523 6.86023 13.79666 0.007920 0.007643 -0.006865
0.62277 7.07706 9.43583 -0.002816 0.002821 -0.011941
2.57279 9.95580 13.01083 -0.010135 -0.007987 0.010784
0.09760 7.47444 13.21485 0.008154 -0.011923 0.014691
3.02307 11.73621 6.71460 0.008609 0.061424 0.056080
0.95066 13.90228 7.57743 -0.010718 0.006965 0.014595
1.38264 11.34358 9.27075 -0.047577 0.038336 0.053004
3.52962 13.58227 9.11008 0.014131 0.022886 0.008389
10.15539 1.35919 4.94823 -0.000447 -0.002036 0.037636
9.33406 5.97641 3.08761 -0.016899 0.004729 0.008177
10.70658 2.36585 12.64909 0.011515 -0.006442 0.005717
7.34567 1.81124 9.63329 -0.004196 -0.012629 -0.028197
6.22885 0.09215 14.60790 -0.006779 0.012885 -0.002845
8.39512 10.02369 4.26849 -0.008791 -0.010585 0.016490
10.44403 11.92658 6.57620 -0.006620 -0.017767 -0.030588
7.94641 6.92327 6.51448 0.017701 -0.023965 -0.015346
7.98779 9.20310 10.11233 -0.007908 -0.002264 0.037043
10.29277 7.46496 12.60898 0.019926 -0.003502 -0.003915
12.11647 9.63842 10.43111 0.007326 -0.036104 -0.026312
6.78950 0.15539 1.67723 0.030923 -0.001911 0.033978
6.51251 9.11183 15.89068 0.004407 0.006329 0.008275
9.00985 14.04990 3.73738 0.005470 -0.002723 0.002572
11.88623 15.57617 5.57328 -0.047430 0.029138 0.010167
5.82446 13.54112 15.85596 0.005719 -0.000002 0.009084
13.06038 2.26317 1.98906 0.099437 0.023719 0.076198
14.28953 2.18053 5.60112 -0.001829 0.025616 -0.024713
16.36797 7.05251 4.10890 -0.055120 -0.024447 0.017088
0.41660 4.11457 3.67071 -0.058902 -0.046372 0.175553
14.67742 16.50290 7.48604 0.019341 0.045279 -0.060024
14.21194 5.96803 0.35722 -0.000969 -0.002473 0.052459
11.88249 7.78262 16.14196 -0.064042 0.062314 0.048671
12.31168 8.72511 4.89666 -0.007078 -0.018049 -0.008070
12.30648 5.03257 14.90166 -0.024286 0.017739 0.034820
15.65888 15.84225 11.55288 0.010851 0.015412 -0.004978
14.38070 10.10486 0.59504 -0.004688 -0.005681 0.010378
3.82295 4.04479 5.37673 0.001953 0.001976 -0.002788
1.42583 0.44825 11.64234 0.002807 0.005820 0.002960
10.26225 3.50246 2.30909 0.038330 0.016358 0.011675
6.95887 16.38447 7.84263 -0.010856 0.007838 0.005668
6.74049 4.20524 14.13136 0.018439 0.012870 0.011473
8.95367 7.89783 16.42454 0.027050 0.008659 0.010093
6.88353 9.39569 7.03826 -0.013891 0.009873 -0.023961
6.30988 13.75719 3.42729 -0.008264 -0.006165 0.001358
8.25505 11.48069 8.30273 0.002371 -0.002373 -0.009060
9.82372 14.52331 13.65906 0.004504 0.007131 0.012907
14.56261 4.36970 13.26241 -0.003426 -0.002937 0.013806
15.67719 9.36675 8.70777 0.005243 0.003149 -0.010573
4.09339 3.25715 6.81478 0.000258 -0.000029 0.004615
4.42588 15.19746 12.01394 -0.018009 0.009942 0.000984
8.57235 16.42789 6.95893 -0.018338 0.001797 0.010501
10.12109 11.30056 1.29619 0.006040 0.002241 -0.006375
6.17954 2.93436 7.12212 0.005686 0.001052 -0.001130
4.46262 3.73618 15.85953 0.002096 0.001164 -0.015850
12.78368 12.10395 3.98394 -0.000744 0.012531 0.006214
9.66450 14.70675 7.80844 -0.004909 0.014570 0.006426
12.87977 11.77249 13.81823 0.009705 -0.001156 -0.005217
14.81032 1.73771 13.00305 0.010082 0.003837 -0.007988
11.11884 6.77150 7.02863 -0.029300 0.077007 0.115159
14.85996 4.02646 8.70108 0.017255 0.002618 0.009367
0.19103 16.56512 14.79084 -0.006789 0.014070 0.009519
16.14288 2.14686 11.98514 -0.007840 0.003183 0.005071
0.16314 5.32573 15.56492 0.007113 -0.002544 0.001613
0.92175 9.47904 2.07197 -0.014175 0.008392 0.008601
16.08314 13.05702 10.14176 -0.005272 -0.002936 0.013750
4.27523 11.77885 11.81389 -0.002155 0.004906 -0.004484
2.56636 14.41607 5.17112 -0.002843 0.006154 0.006167
1.51950 0.56817 4.22605 0.011229 -0.011730 0.001782
1.43550 14.83727 10.78422 -0.004551 0.016330 0.001369
9.15190 2.19839 0.51668 0.001351 0.008773 0.009087
9.26738 1.91660 7.67193 0.000324 0.023173 -0.008093
7.03775 6.94749 0.81239 0.012275 0.001617 0.003556
8.15681 8.91378 1.76069 -0.002378 -0.015830 -0.005499
7.75863 6.52965 11.94005 0.018349 -0.016992 0.000981
8.49472 9.52709 13.73927 0.006506 0.008042 0.000885
11.42168 15.47580 16.60102 -0.002750 -0.003620 0.002562
8.25718 15.30097 0.27335 -0.016688 0.005637 0.026010
7.03243 15.89244 4.34796 0.003135 0.001889 0.005717
10.35654 1.18394 9.78807 0.015833 -0.000899 0.003869
15.20568 12.10165 16.25395 0.006769 0.009430 0.007016
12.69345 14.42330 14.12041 -0.014571 0.002923 0.001246
3.51475 4.51885 1.68518 -0.022128 -0.009108 -0.002507
5.40937 4.74128 2.92936 0.004961 0.000567 0.001357
5.33478 3.55600 12.35056 -0.006191 0.002079 -0.005974
0.05398 8.15921 0.86865 0.002270 0.016682 -0.007954
6.58966 10.65638 1.70916 0.002294 0.003730 -0.002214
0.57041 4.36040 7.64855 -0.002329 0.001233 0.004844
5.20136 6.42103 13.20623 0.006097 0.004306 -0.003670
0.68540 8.16364 9.58151 0.002936 0.002127 -0.000794
0.48360 7.72725 12.21774 -0.003631 0.000059 0.001775
2.39697 11.71670 5.81455 0.002798 0.001090 -0.022678
4.03432 14.29149 8.43509 0.011116 0.002560 0.001679
9.34930 2.02086 5.29415 -0.006552 -0.002942 -0.014623
8.49492 5.47720 3.59132 0.008153 -0.001967 -0.010485
6.22572 0.72374 13.70975 -0.000824 -0.008893 -0.004351
10.72055 10.86194 6.60102 -0.002226 -0.002627 0.010209
11.09047 9.96681 10.64940 0.011029 0.010015 0.003876
7.61404 0.81472 1.35517 -0.004332 -0.001371 0.001917
6.93022 10.00098 16.37976 -0.001428 -0.007297 -0.002452
12.23428 14.88530 6.35129 0.012711 -0.007704 -0.007883
6.35508 12.78684 16.45150 0.002818 0.003167 0.003641
15.36821 15.78331 7.93146 -0.010100 0.003218 0.010462
11.22051 7.38658 0.16108 0.008300 -0.018608 0.002508
11.40726 4.79455 15.49153 0.001818 -0.006322 -0.014908
15.05131 0.05466 11.34770 -0.001668 -0.018344 0.002658
14.21136 9.09059 0.97989 0.005867 0.011270 0.003038
3.14449 2.85287 1.17182 -0.029156 0.004086 -0.000887
6.12138 6.25078 3.53976 -0.006047 -0.004492 0.002071
4.44994 4.44087 11.07578 -0.000686 -0.003409 0.001653
16.12600 8.10950 15.97048 0.007797 0.003464 -0.000222
5.22708 11.30689 0.77376 -0.020902 -0.010952 -0.003887
2.13117 4.42081 6.81280 0.006719 0.000094 -0.004190
4.80221 7.64290 14.44193 0.001499 -0.004003 -0.002279
16.24931 6.78726 9.33741 -0.009076 0.002239 0.002566
0.42728 6.45409 13.45622 -0.000391 -0.001355 -0.003440
3.23820 10.69205 6.98204 0.005909 -0.006047 -0.007980
4.27783 12.88561 9.50356 0.001684 -0.008631 -0.000113
10.96309 1.99414 4.56431 -0.010409 -0.007580 -0.004642
8.99075 6.32213 2.10274 0.008814 -0.021457 0.000929
5.52808 15.94770 14.44248 -0.000790 -0.006224 -0.003134
11.02327 12.42415 5.78558 0.004182 0.007359 0.005413
12.62656 10.48317 9.94800 0.008571 0.009422 0.004110
6.38747 0.51446 2.63845 -0.002380 0.001215 0.002921
6.54202 9.29164 14.80856 0.001748 -0.002161 0.009179
11.38578 14.98505 4.80090 0.012174 -0.003957 0.008844
5.62600 14.40522 16.50520 0.004913 -0.007465 -0.001030
13.75784 15.98428 7.21610 -0.000837 0.003437 0.012712
11.26184 8.05978 15.28085 0.004222 -0.013381 -0.025722
12.93035 4.13010 14.89351 0.007092 0.014845 0.003597
15.16708 14.98809 11.07105 0.000811 0.004941 0.006219
14.34741 10.06650 16.26390 0.001212 -0.000421 0.007947
3.24091 3.24598 2.90613 0.019772 0.005390 -0.030720
6.52364 4.69056 4.31788 -0.006696 -0.000434 0.001410
4.51460 2.65874 11.04478 -0.000310 0.008643 0.004873
1.10275 8.67980 16.29879 -0.007888 -0.004164 0.004007
5.65353 12.03262 2.33343 0.021624 0.009188 -0.008259
2.07957 4.11345 8.56659 -0.004126 -0.006422 -0.008005
3.64397 7.29772 13.11214 0.007757 -0.000461 0.004425
1.00965 6.58813 10.34264 -0.001654 -0.002492 0.009968
0.54666 8.16929 13.93311 0.009163 -0.006764 -0.003500
3.98577 12.20099 6.45643 0.010232 -0.022007 -0.034168
3.11290 14.16767 9.93967 -0.002398 -0.002649 0.000585
9.76815 0.75723 4.11050 -0.003493 0.018214 -0.014684
9.62226 6.85082 3.68297 0.005647 -0.024034 -0.004068
7.22820 16.33506 14.72839 0.002784 -0.000631 0.004296
9.37931 12.00142 6.32382 0.001383 0.004071 0.006614
12.61474 9.45604 11.39039 -0.002398 0.005193 -0.007444
5.46262 9.02525 16.19853 0.018029 -0.000038 0.002471
12.76931 16.03740 5.11077 0.006232 -0.016770 0.002609
6.49296 13.85229 15.04198 0.001331 -0.002251 0.005708
14.43456 0.54882 8.27889 -0.004982 -0.009221 0.013120
12.33613 8.70509 16.51899 0.016671 -0.002749 -0.004047
11.97114 5.23123 13.87477 -0.004780 -0.004821 0.004460
15.67705 15.65695 12.63479 -0.008419 -0.001163 0.000721
15.38589 10.42293 0.89955 -0.010735 -0.003922 -0.001582
7.52849 3.69163 1.59802 0.009972 -0.002711 0.008413
8.13717 2.03034 13.59142 0.020614 -0.012701 0.001658
12.85016 8.10103 2.28160 -0.001398 -0.019416 -0.008018
13.96767 9.75815 7.00616 -0.003451 -0.000120 -0.022790
1.15340 0.76385 6.44863 0.005554 -0.005984 -0.011460
15.67260 2.85917 15.26898 -0.002956 -0.007265 0.001777
3.31931 7.73786 2.26744 -0.002108 -0.032448 -0.038390
5.69636 8.81990 4.40176 0.009310 -0.012817 -0.022215
2.29834 9.42690 12.08752 -0.000008 0.001030 0.000736
0.52269 14.38523 8.46647 -0.007751 -0.000018 -0.008947
0.74597 10.72492 8.61552 0.005140 0.003133 -0.001279
10.31056 2.83881 11.74244 0.000798 -0.003750 0.004888
8.14115 1.56132 10.35466 -0.002777 0.000277 -0.002960
8.03962 9.07283 4.68766 0.000651 0.004402 -0.001602
7.28071 6.91402 5.63914 0.003119 0.001812 0.010947
10.21035 8.25364 11.85097 0.015934 -0.016870 0.013231
9.15081 13.10283 3.19858 -0.001459 0.008503 0.001972
12.49274 15.60158 1.74684 -0.004962 -0.012042 0.006375
14.14031 2.91888 6.40139 0.006406 -0.003610 0.001305
15.57235 7.69632 3.69101 0.002461 -0.007750 -0.005239
1.23436 4.35336 4.37200 0.010964 -0.004086 0.007373
15.03445 5.36729 16.69604 0.001984 0.000387 0.003005
11.78065 7.80940 5.18839 -0.009554 0.011302 0.007536
0.66638 2.44966 6.41070 0.015027 -0.007340 -0.004644
15.07754 2.32728 0.07077 0.027939 -0.014525 -0.027963
4.92861 7.79389 1.53176 -0.025582 -0.028991 -0.014956
4.01265 9.11050 4.88914 -0.024752 -0.010926 -0.012807
2.55543 9.23527 13.84088 0.000266 0.000139 0.000148
1.51791 14.69041 7.05629 -0.006401 -0.005336 0.001373
2.16916 10.68563 9.67890 0.001391 0.001221 -0.015929
10.97118 3.17550 13.34178 -0.000354 0.002020 0.003955
6.63710 2.47998 10.14794 0.000394 0.000322 -0.001852
9.17302 10.41694 4.93458 0.016189 0.010449 -0.009157
7.97088 5.90376 6.92480 -0.001242 0.015327 -0.008290
10.04437 7.91513 13.57998 0.005734 -0.005045 -0.025535
9.83784 14.72342 3.48176 -0.005060 -0.010930 0.003162
12.11811 1.98596 1.49516 -0.016224 -0.000702 -0.046896
14.64616 2.70102 4.70413 -0.001500 0.002828 -0.004245
0.54858 7.14099 3.42840 0.023182 -0.024961 -0.027768
0.09241 3.08478 3.89630 0.030247 -0.018721 -0.003092
14.68185 6.86115 0.79963 -0.007559 -0.018073 0.001120
13.38077 8.57106 5.09849 -0.013961 0.002197 0.002902
10.09554 13.91880 1.29631 0.000062 -0.002017 0.007407
13.75923 1.41340 1.92426 -0.008799 0.000822 -0.020674
11.64304 1.23562 15.35506 -0.045538 -0.015506 -0.018771
15.27436 4.96939 5.49590 -0.064843 -0.028590 0.033378
13.30777 1.74383 5.36941 0.008511 0.004584 0.000144
15.04287 10.36708 4.45733 -0.023441 -0.016075 -0.002457
11.95874 9.54404 5.53633 -0.004970 -0.019220 -0.006904
1.17087 12.59203 11.73320 -0.022981 -0.006557 0.010470
1.80461 10.71509 13.21790 0.005430 -0.007511 -0.003849
9.78629 6.37581 8.90351 0.011506 0.004972 -0.006369
11.61769 1.81162 12.40233 0.002232 0.005567 -0.001763
12.87287 2.47251 3.05331 -0.009181 0.016122 -0.007350
9.51383 0.13600 15.42572 -0.009875 -0.007915 -0.001471
5.35121 8.77921 12.72272 0.006599 0.007193 -0.002700
7.00526 9.68178 10.00445 0.000665 0.014534 0.008579
8.95493 12.38382 12.18730 0.005922 -0.012186 0.002639
5.65232 10.52998 7.83851 -0.002731 -0.015471 -0.018910
8.74320 9.97178 10.31932 -0.010056 0.005894 -0.005414
7.93603 8.50010 10.95288 -0.004263 -0.001704 -0.011471
7.93085 11.77806 14.58281 0.003990 -0.004504 0.003602
11.33701 7.12372 12.63718 -0.006380 0.018650 -0.005751
4.19301 8.57340 6.82670 0.000367 -0.013987 0.010024
3.55772 8.55979 0.70470 -0.008005 -0.016612 -0.013465
11.70348 3.61768 6.73757 0.029403 -0.029047 0.037149
8.95831 7.16836 6.17405 -0.034876 0.011610 0.001849
10.44772 11.79232 9.37834 0.004501 -0.011893 0.003471
9.03993 13.85424 4.81987 0.002717 -0.005944 -0.006036
13.23209 5.32251 5.81813 0.152431 0.010855 -0.006489
7.55805 10.73434 4.27013 0.001078 0.000922 -0.017445
5.18741 10.44208 4.92756 -0.006259 0.006374 0.004335
4.06771 13.01024 3.87281 0.000791 0.021047 0.002565
4.43694 1.25543 2.78436 0.005229 0.012950 0.001937
3.17252 0.56001 5.86458 -0.001302 0.002926 0.000630
14.33983 11.49454 8.66568 0.001768 0.001191 -0.015042
10.13611 8.39845 8.37559 -0.005909 0.000154 0.002909
4.92562 14.35763 5.72017 -0.008927 0.003706 -0.012828
6.16047 13.57904 6.68351 -0.016167 0.011932 -0.006511
11.87745 6.89717 10.16537 0.013978 0.023524 -0.021239
13.62460 12.46254 11.83572 0.004131 -0.009422 0.001177
13.25186 11.60930 6.44367 -0.002122 -0.004873 -0.004350
12.89528 13.56094 9.95510 0.005437 0.000715 0.005033
0.29550 3.09065 1.16917 -0.006252 0.007752 0.038902
2.42816 6.60148 5.05932 0.017355 0.010637 0.007573
1.42930 15.02859 13.28657 0.002065 -0.000468 0.008618
5.14362 13.11195 11.79239 -0.009006 0.000499 0.000854
13.57639 14.08293 16.39705 -0.004273 0.004051 0.007762
13.20779 0.18072 12.53720 -0.016588 -0.030447 -0.017053
-----------------------------------------------------------------------------------
total drift: 0.073645 -0.013216 -0.047958
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2429.0515961690 eV
energy without entropy= -2429.3196742698 energy(sigma->0) = -2429.14095554
d Force = 0.8481457E-03[-0.945E-03, 0.264E-02] d Energy = 0.8455483E-03 0.260E-05
d Force =-0.1083634E+01[-0.109E+01,-0.108E+01] d Ewald =-0.1083637E+01 0.241E-05
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ZBRENT: fatal error in bracketing |
| please rerun with smaller EDIFF, or copy CONTCAR |
| to POSCAR and continue |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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