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 2025.01.15 20:50:53
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
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 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
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 0.999 0.368 0.269- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.999 0.436 0.186- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.124 0.368 0.353- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.124 0.436 0.103- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.000 0.640 0.266- 206 1.69 7 2.37 10 2.37 151 2.38
6 0.001 0.162 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.125 0.642 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.126 0.162 0.102- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.999 0.232 0.268- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.998 0.571 0.186- 13 2.36 5 2.37 156 2.37 12 2.38
11 0.124 0.232 0.353- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.124 0.571 0.101- 47 2.36 58 2.38 10 2.38 39 2.39
13 0.999 0.503 0.269- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.999 0.300 0.186- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.124 0.503 0.353- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.124 0.300 0.103- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.999 0.368 0.603- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.999 0.436 0.519- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.124 0.368 0.686- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.124 0.436 0.436- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.003 0.641 0.602- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.001 0.162 0.520- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.127 0.641 0.688- 209 1.70 69 2.38 21 2.38 44 2.39
24 0.126 0.162 0.435- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.999 0.232 0.602- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.499 0.572 0.520- 125 2.37 124 2.38 76 2.38 117 2.39
27 0.124 0.232 0.687- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.125 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.999 0.503 0.603- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.999 0.300 0.519- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.124 0.503 0.686- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.124 0.300 0.436- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.999 0.368 0.936- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.999 0.436 0.853- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.124 0.368 0.019- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.124 0.436 0.769- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.001 0.641 0.935- 210 1.69 183 2.38 39 2.38 138 2.39
38 0.001 0.162 0.853- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.126 0.641 0.020- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.126 0.162 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.999 0.232 0.935- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.500 0.571 0.854- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.124 0.232 0.020- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.125 0.571 0.769- 31 2.36 90 2.38 138 2.38 23 2.39
45 0.999 0.503 0.936- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.999 0.300 0.853- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.124 0.503 0.019- 12 2.36 4 2.37 45 2.37 93 2.37
48 0.124 0.300 0.769- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.249 0.368 0.269- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.249 0.436 0.186- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.374 0.368 0.353- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.374 0.436 0.103- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.250 0.640 0.267- 212 1.70 7 2.37 55 2.38 58 2.38
54 0.251 0.162 0.187- 200 1.69 8 2.38 56 2.38 57 2.39
55 0.374 0.641 0.352- 213 1.69 53 2.38 101 2.38 76 2.39
56 0.376 0.162 0.102- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.249 0.232 0.268- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.249 0.571 0.186- 61 2.36 53 2.38 60 2.38 12 2.38
59 0.374 0.232 0.353- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.374 0.571 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.249 0.503 0.269- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.249 0.300 0.186- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.374 0.503 0.353- 76 2.37 68 2.37 61 2.37 109 2.37
64 0.374 0.300 0.103- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.249 0.368 0.603- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.249 0.436 0.519- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.374 0.368 0.686- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.374 0.436 0.436- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.254 0.642 0.606- 214 1.67 71 2.37 23 2.38 74 2.41
70 0.251 0.162 0.520- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.378 0.640 0.690- 215 1.70 92 2.37 69 2.37 117 2.38
72 0.376 0.162 0.435- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.249 0.232 0.602- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.249 0.573 0.521- 76 2.39 77 2.39 28 2.39 69 2.41
75 0.374 0.232 0.687- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.374 0.572 0.435- 63 2.37 26 2.38 74 2.39 55 2.39
77 0.249 0.503 0.603- 66 2.37 31 2.37 79 2.37 74 2.39
78 0.249 0.300 0.519- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.374 0.503 0.686- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.374 0.300 0.436- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.249 0.368 0.936- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.249 0.436 0.853- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.374 0.368 0.019- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.374 0.436 0.769- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.251 0.641 0.936- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.251 0.162 0.853- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.376 0.641 0.020- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.376 0.162 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.249 0.232 0.935- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.249 0.571 0.854- 93 2.36 92 2.38 44 2.38 85 2.39
91 0.374 0.232 0.020- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.375 0.570 0.771- 79 2.36 71 2.37 42 2.37 90 2.38
93 0.249 0.503 0.936- 90 2.36 82 2.37 47 2.37 95 2.37
94 0.249 0.300 0.853- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.374 0.503 0.019- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.374 0.300 0.769- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.499 0.368 0.269- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.499 0.436 0.186- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.624 0.368 0.353- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.624 0.436 0.103- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.501 0.641 0.269- 230 1.69 103 2.38 55 2.38 106 2.39
102 0.501 0.162 0.187- 218 1.69 56 2.38 104 2.38 105 2.39
103 0.626 0.641 0.353- 231 1.69 149 2.38 101 2.38 124 2.39
104 0.626 0.162 0.102- 219 1.69 150 2.38 102 2.38 139 2.39
105 0.499 0.232 0.268- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.499 0.572 0.187- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.624 0.232 0.353- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.624 0.571 0.102- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.499 0.503 0.269- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.499 0.300 0.186- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.624 0.503 0.353- 124 2.37 116 2.37 109 2.37 157 2.37
112 0.624 0.300 0.103- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.499 0.368 0.603- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.499 0.436 0.519- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.624 0.368 0.686- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.624 0.436 0.436- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.501 0.641 0.603- 232 1.69 119 2.38 71 2.38 26 2.39
118 0.501 0.162 0.520- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.627 0.641 0.686- 233 1.70 117 2.38 165 2.38 140 2.39
120 0.626 0.162 0.435- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.499 0.232 0.602- 126 2.37 75 2.38 123 2.38 118 2.39
122 1.000 0.572 0.520- 29 2.37 28 2.39 172 2.39 21 2.39
123 0.624 0.232 0.687- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.624 0.572 0.435- 111 2.37 26 2.38 170 2.38 103 2.39
125 0.499 0.503 0.603- 26 2.37 114 2.37 79 2.37 127 2.37
126 0.499 0.300 0.519- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.624 0.503 0.686- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.624 0.300 0.436- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.499 0.368 0.936- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.499 0.436 0.853- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.624 0.368 0.019- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.624 0.436 0.769- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.502 0.641 0.936- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.501 0.162 0.853- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.626 0.641 0.020- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.626 0.162 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.499 0.232 0.935- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.999 0.571 0.853- 45 2.36 188 2.38 44 2.38 37 2.39
139 0.624 0.232 0.020- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.625 0.571 0.769- 127 2.36 186 2.38 42 2.38 119 2.39
141 0.499 0.503 0.936- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.499 0.300 0.853- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.624 0.503 0.019- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.624 0.300 0.769- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.749 0.368 0.269- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.749 0.436 0.186- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.874 0.368 0.353- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.874 0.436 0.103- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.751 0.641 0.269- 236 1.69 103 2.38 151 2.38 154 2.39
150 0.751 0.162 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.877 0.641 0.353- 237 1.69 149 2.38 5 2.38 172 2.39
152 0.876 0.162 0.102- 225 1.69 6 2.38 150 2.38 187 2.39
153 0.749 0.232 0.268- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.749 0.572 0.187- 157 2.36 108 2.38 156 2.38 149 2.39
155 0.874 0.232 0.353- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.874 0.571 0.101- 191 2.36 10 2.37 154 2.38 183 2.39
157 0.749 0.503 0.269- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.749 0.300 0.186- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.874 0.503 0.353- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.874 0.300 0.103- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.749 0.368 0.603- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.749 0.436 0.519- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.874 0.368 0.686- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.874 0.436 0.436- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.752 0.641 0.602- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.751 0.162 0.520- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.877 0.641 0.686- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.876 0.162 0.435- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.749 0.232 0.602- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.749 0.571 0.520- 173 2.36 172 2.38 124 2.38 165 2.39
171 0.874 0.232 0.687- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.874 0.572 0.435- 159 2.36 170 2.38 122 2.39 151 2.39
173 0.749 0.503 0.603- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.749 0.300 0.519- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.874 0.503 0.686- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.874 0.300 0.436- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.749 0.368 0.936- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.749 0.436 0.853- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.874 0.368 0.019- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.874 0.436 0.769- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.751 0.641 0.935- 240 1.69 183 2.38 135 2.38 186 2.39
182 0.751 0.162 0.853- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.876 0.641 0.020- 241 1.69 181 2.38 37 2.38 156 2.39
184 0.876 0.162 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.749 0.232 0.935- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.749 0.571 0.853- 189 2.37 140 2.38 188 2.38 181 2.39
187 0.874 0.232 0.020- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.875 0.572 0.768- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.749 0.503 0.936- 186 2.37 178 2.37 143 2.37 191 2.37
190 0.749 0.300 0.853- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.874 0.503 0.019- 156 2.36 148 2.37 45 2.37 189 2.37
192 0.874 0.300 0.769- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.357 0.811 0.583- 243 1.57 242 1.57 244 1.63 245 1.75
194 0.006 0.116 0.252- 270 1.00 6 1.69
195 0.131 0.116 0.036- 247 1.00 8 1.69
196 0.006 0.116 0.586- 272 1.00 22 1.69
197 0.131 0.116 0.369- 249 1.00 24 1.69
198 0.006 0.116 0.919- 274 1.00 38 1.69
199 0.131 0.116 0.703- 251 1.00 40 1.69
200 0.256 0.116 0.252- 252 1.00 54 1.69
201 0.381 0.116 0.036- 253 1.00 56 1.69
202 0.256 0.116 0.586- 254 1.00 70 1.69
203 0.381 0.116 0.369- 255 1.00 72 1.69
204 0.256 0.116 0.919- 256 1.00 86 1.69
205 0.381 0.116 0.703- 257 1.00 88 1.69
206 0.005 0.686 0.201- 282 1.00 5 1.69
207 0.128 0.690 0.405- 259 0.99 7 1.66
208 0.010 0.687 0.537- 284 1.00 21 1.69
209 0.131 0.687 0.754- 260 1.00 23 1.70
210 0.006 0.687 0.870- 286 1.00 37 1.69
211 0.131 0.687 0.085- 262 1.00 39 1.69
212 0.257 0.686 0.201- 263 1.00 53 1.70
213 0.377 0.686 0.418- 264 1.00 55 1.69
214 0.261 0.687 0.541- 312 1.01 69 1.67
215 0.383 0.685 0.757- 265 1.00 71 1.70
216 0.256 0.687 0.870- 266 1.00 85 1.70
217 0.382 0.687 0.086- 267 1.01 87 1.69
218 0.506 0.116 0.252- 246 1.00 102 1.69
219 0.631 0.116 0.036- 271 1.00 104 1.69
220 0.506 0.116 0.586- 248 1.00 118 1.69
221 0.631 0.116 0.369- 273 1.00 120 1.69
222 0.506 0.116 0.919- 250 1.00 134 1.69
223 0.631 0.116 0.703- 275 1.00 136 1.69
224 0.756 0.116 0.252- 276 1.00 150 1.69
225 0.881 0.116 0.036- 277 1.00 152 1.69
226 0.756 0.116 0.586- 278 1.00 166 1.69
227 0.881 0.116 0.369- 279 1.00 168 1.69
228 0.756 0.116 0.919- 280 1.00 182 1.69
229 0.881 0.116 0.703- 281 1.00 184 1.69
230 0.506 0.687 0.203- 258 1.00 101 1.69
231 0.631 0.687 0.419- 283 0.97 103 1.69
232 0.503 0.687 0.538- 290 1.14 117 1.69
233 0.631 0.687 0.752- 285 1.00 119 1.70
234 0.508 0.686 0.870- 261 1.01 133 1.69
235 0.631 0.687 0.086- 287 1.00 135 1.69
236 0.756 0.687 0.203- 288 1.00 149 1.69
237 0.883 0.686 0.419- 289 1.00 151 1.69
238 0.757 0.687 0.536- 313 1.00 165 1.69
239 0.882 0.687 0.752- 291 1.00 167 1.70
240 0.756 0.687 0.869- 292 1.00 181 1.69
241 0.880 0.687 0.085- 293 1.00 183 1.69
242 0.283 0.781 0.542- 320 1.46 193 1.57
243 0.405 0.780 0.648- 314 1.36 193 1.57
244 0.422 0.834 0.515- 316 1.33 193 1.63
245 0.290 0.853 0.627- 318 1.42 193 1.75
246 0.457 0.114 0.292- 218 1.00
247 0.082 0.114 0.996- 195 1.00
248 0.457 0.114 0.625- 220 1.00
249 0.082 0.114 0.330- 197 1.00
250 0.457 0.114 0.959- 222 1.00
251 0.082 0.114 0.663- 199 1.00
252 0.207 0.114 0.292- 200 1.00
253 0.332 0.114 0.996- 201 1.00
254 0.207 0.114 0.625- 202 1.00
255 0.332 0.114 0.330- 203 1.00
256 0.207 0.114 0.959- 204 1.00
257 0.332 0.114 0.663- 205 1.00
258 0.457 0.689 0.163- 230 1.00
259 0.093 0.691 0.456- 207 0.99
260 0.082 0.689 0.793- 209 1.00
261 0.459 0.688 0.830- 234 1.01
262 0.082 0.689 0.125- 211 1.00
263 0.207 0.689 0.162- 212 1.00
264 0.327 0.688 0.457- 213 1.00
265 0.333 0.688 0.796- 215 1.00
266 0.207 0.689 0.830- 216 1.00
267 0.332 0.689 0.126- 217 1.01
268 0.168 0.842 0.673- 318 1.09
269 0.211 0.926 0.693- 319 1.09
270 0.957 0.114 0.292- 194 1.00
271 0.582 0.114 0.996- 219 1.00
272 0.957 0.114 0.625- 196 1.00
273 0.582 0.114 0.330- 221 1.00
274 0.957 0.114 0.959- 198 1.00
275 0.582 0.114 0.663- 223 1.00
276 0.707 0.114 0.292- 224 1.00
277 0.832 0.114 0.996- 225 1.00
278 0.707 0.114 0.625- 226 1.00
279 0.832 0.114 0.330- 227 1.00
280 0.707 0.114 0.959- 228 1.00
281 0.832 0.114 0.663- 229 1.00
282 0.956 0.689 0.161- 206 1.00
283 0.583 0.691 0.456- 231 0.97
284 0.963 0.690 0.496- 208 1.00
285 0.583 0.688 0.793- 233 1.00
286 0.957 0.689 0.830- 210 1.00
287 0.582 0.689 0.126- 235 1.00
288 0.707 0.689 0.163- 236 1.00
289 0.835 0.689 0.459- 237 1.00
290 0.440 0.697 0.507- 232 1.14
291 0.832 0.689 0.792- 239 1.00
292 0.707 0.689 0.829- 240 1.00
293 0.831 0.689 0.125- 241 1.00
294 0.516 0.767 0.691- 314 1.01
295 0.504 0.820 0.657- 314 1.02
296 0.514 0.818 0.810- 315 1.03
297 0.429 0.785 0.811- 315 1.01
298 0.422 0.839 0.778- 315 1.00
299 0.510 0.787 0.508- 316 1.06
300 0.462 0.801 0.417- 316 1.03
301 0.598 0.835 0.414- 317 1.03
302 0.574 0.862 0.502- 317 1.03
303 0.525 0.877 0.412- 317 1.05
304 0.254 0.824 0.737- 318 1.10
305 0.184 0.898 0.786- 319 1.09
306 0.293 0.908 0.760- 319 1.09
307 0.279 0.817 0.433- 320 1.07
308 0.222 0.765 0.435- 320 1.08
309 0.123 0.830 0.433- 321 1.10
310 0.171 0.854 0.522- 321 1.08
311 0.116 0.801 0.528- 321 1.07
312 0.261 0.722 0.557- 214 1.01
313 0.708 0.689 0.496- 238 1.00
314 0.475 0.795 0.691- 294 1.01 295 1.02 243 1.36 315 1.51
315 0.458 0.810 0.777- 298 1.00 297 1.01 296 1.03 314 1.51
316 0.486 0.815 0.471- 300 1.03 299 1.06 244 1.33 317 1.44
317 0.549 0.849 0.449- 301 1.03 302 1.03 303 1.05 316 1.44
318 0.233 0.852 0.694- 268 1.09 304 1.10 245 1.42 319 1.51
319 0.230 0.899 0.736- 306 1.09 305 1.09 269 1.09 318 1.51
320 0.237 0.796 0.469- 307 1.07 308 1.08 242 1.46 321 1.47
321 0.157 0.821 0.490- 311 1.07 310 1.08 309 1.10 320 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained 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 : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.998973770 0.367617280 0.269420880
0.998973770 0.435535090 0.186087540
0.123973770 0.367617280 0.352754210
0.123973770 0.435535090 0.102754210
0.000261020 0.640148940 0.266439570
0.000782630 0.161961880 0.186627590
0.125010620 0.641568830 0.349860770
0.125781450 0.161971320 0.102078230
0.999050680 0.231507900 0.268463930
0.998418150 0.570981030 0.185625770
0.124073550 0.231585010 0.353393860
0.123811520 0.571403550 0.101476760
0.998973770 0.503452890 0.269420880
0.998973770 0.299699480 0.186087540
0.123973770 0.503452890 0.352754210
0.123973770 0.299699480 0.102754210
0.998973770 0.367617280 0.602754210
0.998973770 0.435535090 0.519420880
0.123973770 0.367617280 0.686087540
0.123973770 0.435535090 0.436087540
0.002965960 0.641213450 0.602093640
0.001056550 0.162043920 0.519855730
0.126975770 0.641071380 0.687672940
0.126041890 0.162083490 0.435315170
0.999010450 0.231502740 0.601849420
0.498957540 0.571647800 0.520215710
0.123994570 0.231528060 0.686840210
0.124549990 0.572611510 0.434673120
0.998973770 0.503452890 0.602754210
0.998973770 0.299699480 0.519420880
0.123973770 0.503452890 0.686087540
0.123973770 0.299699480 0.436087540
0.998973770 0.367617280 0.936087540
0.998973770 0.435535090 0.852754210
0.123973770 0.367617280 0.019420880
0.123973770 0.435535090 0.769420880
0.000937490 0.640891870 0.935334890
0.000999430 0.162061370 0.853251510
0.125877790 0.640968530 0.019885860
0.126033160 0.162037350 0.768729120
0.999037720 0.231512710 0.935289560
0.500155700 0.571310950 0.854254230
0.124016320 0.231524300 0.020252710
0.124633430 0.571455790 0.768864550
0.998973770 0.503452890 0.936087540
0.998973770 0.299699480 0.852754210
0.123973770 0.503452890 0.019420880
0.123973770 0.299699480 0.769420880
0.248973770 0.367617280 0.269420880
0.248973770 0.435535090 0.186087540
0.373973770 0.367617280 0.352754210
0.373973770 0.435535090 0.102754210
0.250426970 0.640388420 0.266602770
0.250779680 0.161966250 0.186619590
0.374442970 0.640737450 0.352099770
0.375784050 0.161971680 0.102076630
0.249064190 0.231507420 0.268469150
0.249017860 0.571089190 0.185794280
0.374075940 0.231584310 0.353397280
0.374221580 0.571396530 0.101731650
0.248973770 0.503452890 0.269420880
0.248973770 0.299699480 0.186087540
0.373973770 0.503452890 0.352754210
0.373973770 0.299699480 0.102754210
0.248973770 0.367617280 0.602754210
0.248973770 0.435535090 0.519420880
0.373973770 0.367617280 0.686087540
0.373973770 0.435535090 0.436087540
0.253568720 0.641962300 0.605663330
0.251072650 0.162074380 0.519868010
0.377548050 0.639507580 0.690206180
0.376046210 0.162081220 0.435306800
0.249018490 0.231519910 0.601905600
0.249175970 0.572836410 0.520818750
0.374040030 0.231518150 0.686846950
0.373878830 0.571678830 0.435228180
0.248973770 0.503452890 0.602754210
0.248973770 0.299699480 0.519420880
0.373973770 0.503452890 0.686087540
0.373973770 0.299699480 0.436087540
0.248973770 0.367617280 0.936087540
0.248973770 0.435535090 0.852754210
0.373973770 0.367617280 0.019420880
0.373973770 0.435535090 0.769420880
0.251148080 0.640887340 0.935872460
0.251015340 0.162078710 0.853265320
0.376382050 0.640917550 0.020076270
0.376034230 0.162012590 0.768701990
0.249036970 0.231520270 0.935338600
0.249328750 0.571421400 0.853979010
0.374039130 0.231526160 0.020251990
0.375108090 0.570462540 0.770555640
0.248973770 0.503452890 0.936087540
0.248973770 0.299699480 0.852754210
0.373973770 0.503452890 0.019420880
0.373973770 0.299699480 0.769420880
0.498973770 0.367617280 0.269420880
0.498973770 0.435535090 0.186087540
0.623973770 0.367617280 0.352754210
0.623973770 0.435535090 0.102754210
0.500524310 0.641076510 0.268879330
0.500784230 0.161965630 0.186615770
0.625761040 0.640891400 0.353071140
0.625787790 0.161967850 0.102073080
0.499050680 0.231507900 0.268463930
0.498969990 0.571557880 0.186956470
0.624073550 0.231585010 0.353393860
0.624116900 0.571428010 0.102262600
0.498973770 0.503452890 0.269420880
0.498973770 0.299699480 0.186087540
0.623973770 0.503452890 0.352754210
0.623973770 0.299699480 0.102754210
0.498973770 0.367617280 0.602754210
0.498973770 0.435535090 0.519420880
0.623973770 0.367617280 0.686087540
0.623973770 0.435535090 0.436087540
0.500717370 0.640718180 0.603212350
0.501072110 0.162045190 0.519869770
0.626726400 0.640871820 0.686335800
0.626048160 0.162091680 0.435319750
0.499010450 0.231502740 0.601849420
0.999756560 0.571720550 0.520063720
0.623994570 0.231528060 0.686840210
0.624043930 0.571583550 0.435414000
0.498973770 0.503452890 0.602754210
0.498973770 0.299699480 0.519420880
0.623973770 0.503452890 0.686087540
0.623973770 0.299699480 0.436087540
0.498973770 0.367617280 0.936087540
0.498973770 0.435535090 0.852754210
0.623973770 0.367617280 0.019420880
0.623973770 0.435535090 0.769420880
0.501797520 0.640730530 0.936161510
0.501002760 0.162065450 0.853242000
0.626476730 0.640808820 0.020478770
0.626037750 0.162021410 0.768712540
0.499037720 0.231512710 0.935289560
0.999353510 0.571463380 0.853424480
0.624016320 0.231524300 0.020252710
0.624547820 0.571484930 0.768536050
0.498973770 0.503452890 0.936087540
0.498973770 0.299699480 0.852754210
0.623973770 0.503452890 0.019420880
0.623973770 0.299699480 0.769420880
0.748973770 0.367617280 0.269420880
0.748973770 0.435535090 0.186087540
0.873973770 0.367617280 0.352754210
0.873973770 0.435535090 0.102754210
0.751095060 0.640994200 0.269031550
0.750789300 0.161967400 0.186613960
0.876664290 0.640808600 0.352827830
0.875793270 0.161969810 0.102072780
0.749064190 0.231507420 0.268469150
0.749107710 0.571526280 0.186934460
0.874075940 0.231584310 0.353397280
0.873590350 0.571397980 0.101435210
0.748973770 0.503452890 0.269420880
0.748973770 0.299699480 0.186087540
0.873973770 0.503452890 0.352754210
0.873973770 0.299699480 0.102754210
0.748973770 0.367617280 0.602754210
0.748973770 0.435535090 0.519420880
0.873973770 0.367617280 0.686087540
0.873973770 0.435535090 0.436087540
0.751922760 0.640916940 0.601964400
0.751069650 0.162057060 0.519891140
0.877222740 0.641081050 0.686173370
0.876028320 0.162076640 0.435308490
0.749018490 0.231519910 0.601905600
0.749351560 0.571494100 0.520065300
0.874040030 0.231518150 0.686846950
0.874427510 0.571547440 0.435296190
0.748973770 0.503452890 0.602754210
0.748973770 0.299699480 0.519420880
0.873973770 0.503452890 0.686087540
0.873973770 0.299699480 0.436087540
0.748973770 0.367617280 0.936087540
0.748973770 0.435535090 0.852754210
0.873973770 0.367617280 0.019420880
0.873973770 0.435535090 0.769420880
0.750989610 0.640857750 0.935184580
0.751006590 0.162074480 0.853271430
0.875783660 0.640877510 0.019592400
0.876026920 0.162011080 0.768715970
0.749036970 0.231520270 0.935338600
0.749489380 0.571453630 0.853265010
0.874039130 0.231526160 0.020251990
0.874564760 0.571625070 0.768288640
0.748973770 0.503452890 0.936087540
0.748973770 0.299699480 0.852754210
0.873973770 0.503452890 0.019420880
0.873973770 0.299699480 0.769420880
0.357073800 0.810650610 0.582659250
0.006029730 0.116210710 0.252425780
0.131021670 0.116230270 0.036247190
0.006223320 0.116257620 0.585619670
0.131088410 0.116343420 0.369466730
0.006090620 0.116271820 0.919015110
0.131188140 0.116291880 0.702913110
0.256026010 0.116207660 0.252397350
0.381016060 0.116231420 0.036245710
0.256236970 0.116338710 0.585693810
0.381097480 0.116353750 0.369440190
0.256072660 0.116283070 0.919025100
0.381231350 0.116244210 0.702959960
0.005213130 0.686049370 0.200812130
0.128049860 0.690380230 0.405250380
0.010488470 0.687064350 0.537291680
0.131089480 0.686857470 0.753729790
0.005754650 0.686774490 0.869749340
0.130535770 0.686830900 0.085347080
0.256664720 0.686258270 0.200822380
0.376561160 0.686478210 0.417508580
0.261443970 0.687444740 0.541349140
0.383333600 0.684755120 0.757230880
0.256053670 0.686817290 0.870286370
0.381515510 0.686702670 0.085697590
0.506036840 0.116222380 0.252424980
0.631017750 0.116223850 0.036254540
0.506291260 0.116276900 0.585633310
0.631112590 0.116362670 0.369447600
0.506084580 0.116289470 0.919032970
0.631245860 0.116258360 0.702943900
0.756038490 0.116221840 0.252423750
0.881034530 0.116232980 0.036239920
0.756245660 0.116252350 0.585613270
0.881070960 0.116315470 0.369497640
0.756089760 0.116281570 0.919028160
0.881202830 0.116239800 0.702945850
0.506200350 0.686826340 0.202980480
0.631465350 0.686618530 0.418872450
0.503152880 0.686788360 0.538074960
0.631291530 0.686653420 0.752374670
0.507651210 0.686442850 0.870419790
0.631375860 0.686690820 0.086039100
0.756115400 0.686770240 0.203196460
0.883443580 0.686428470 0.418752420
0.756723950 0.686577030 0.535926690
0.881526890 0.686804500 0.752250160
0.756186710 0.686660890 0.869458000
0.880136710 0.686848170 0.084942170
0.283308230 0.780859410 0.542344120
0.404746030 0.780244090 0.648448710
0.421657050 0.833505420 0.514696980
0.289995410 0.853333290 0.626522420
0.457068510 0.113662380 0.292220850
0.082071600 0.113671400 0.996450720
0.457296580 0.113646140 0.625340230
0.082067300 0.113771620 0.329744490
0.457092430 0.113725060 0.958769820
0.082236940 0.113747340 0.663119230
0.207065960 0.113644320 0.292194200
0.332067230 0.113675020 0.996447050
0.207255500 0.113763040 0.625436080
0.332065020 0.113757110 0.329739460
0.207084160 0.113725960 0.958770390
0.332294090 0.113679630 0.663162130
0.457355480 0.689290680 0.163007680
0.092972490 0.691320550 0.455692070
0.081939950 0.689191480 0.793427000
0.458526790 0.688191590 0.830196920
0.081533750 0.689098130 0.125352010
0.207279870 0.689221920 0.161555450
0.326956300 0.687927940 0.456871300
0.333302610 0.687801510 0.795853460
0.207184160 0.689255810 0.830270530
0.332409690 0.689021130 0.125641830
0.168477400 0.842213300 0.672661520
0.210515330 0.926480680 0.693393260
0.957060240 0.113646180 0.292209920
0.582074970 0.113667290 0.996447950
0.957246070 0.113693180 0.625367920
0.582082480 0.113778050 0.329737130
0.957100600 0.113702940 0.958754930
0.582291860 0.113692480 0.663160610
0.707072210 0.113677170 0.292224400
0.832082480 0.113669290 0.996445020
0.707277510 0.113680330 0.625370810
0.832067590 0.113750430 0.329754730
0.707097950 0.113702810 0.958762610
0.832253340 0.113689530 0.663154920
0.956091540 0.688888210 0.161251150
0.583150330 0.690938450 0.456025800
0.963326160 0.689554330 0.495850120
0.582951260 0.688474630 0.793053410
0.956942150 0.689197480 0.829729400
0.582375480 0.689171870 0.125824170
0.707109070 0.689246360 0.163441680
0.834915010 0.689096010 0.458827260
0.440319600 0.697240990 0.506739740
0.832408230 0.689137470 0.791862100
0.707388370 0.689126490 0.829488960
0.831414330 0.689254910 0.125018100
0.515826560 0.767166150 0.691298370
0.504212810 0.820421730 0.657427330
0.513913820 0.818468080 0.809562730
0.428522920 0.785448370 0.810762930
0.421515470 0.839206160 0.777932720
0.510440690 0.787365570 0.507601110
0.462303660 0.801356680 0.416950380
0.597609970 0.835417870 0.413640670
0.573565020 0.862245040 0.502169570
0.524516830 0.876625380 0.412259110
0.254339650 0.824156250 0.736503200
0.183977510 0.898406450 0.785639130
0.293370730 0.907764500 0.760062370
0.278777660 0.817073550 0.432566920
0.221868660 0.764653630 0.435053370
0.122732340 0.829788780 0.433303720
0.171217360 0.853585770 0.521866910
0.115659460 0.800553520 0.527897530
0.261120110 0.721596720 0.557284430
0.707883700 0.688752790 0.495958110
0.475349750 0.794803350 0.691085790
0.458438930 0.810418740 0.777298650
0.485654800 0.814761470 0.471058150
0.548929360 0.849336240 0.448547940
0.232894040 0.851684630 0.694254900
0.230180920 0.898878700 0.735662480
0.236869630 0.795764540 0.469499860
0.157138440 0.821448650 0.489982300
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
----------------------------------------------------------------------------------------
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)
0.064650769 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
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= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1416 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 80 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 280 NGZF= 160
support grid NGXF= 160 NGYF= 280 NGZF= 160
ions per type = 193 52 68 8
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
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. 25.22 46.42 26.75*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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.547E-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 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1184.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.50 151.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.895911 1.693026 10.920799 0.802656
Thomas-Fermi vector in A = 2.018303
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 161
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 : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
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)
0.99897377 0.36761728 0.26942088
0.99897377 0.43553509 0.18608754
0.12397377 0.36761728 0.35275421
0.12397377 0.43553509 0.10275421
0.00026102 0.64014894 0.26643957
0.00078263 0.16196188 0.18662759
0.12501062 0.64156883 0.34986077
0.12578145 0.16197132 0.10207823
0.99905068 0.23150790 0.26846393
0.99841815 0.57098103 0.18562577
0.12407355 0.23158501 0.35339386
0.12381152 0.57140355 0.10147676
0.99897377 0.50345289 0.26942088
0.99897377 0.29969948 0.18608754
0.12397377 0.50345289 0.35275421
0.12397377 0.29969948 0.10275421
0.99897377 0.36761728 0.60275421
0.99897377 0.43553509 0.51942088
0.12397377 0.36761728 0.68608754
0.12397377 0.43553509 0.43608754
0.00296596 0.64121345 0.60209364
0.00105655 0.16204392 0.51985573
0.12697577 0.64107138 0.68767294
0.12604189 0.16208349 0.43531517
0.99901045 0.23150274 0.60184942
0.49895754 0.57164780 0.52021571
0.12399457 0.23152806 0.68684021
0.12454999 0.57261151 0.43467312
0.99897377 0.50345289 0.60275421
0.99897377 0.29969948 0.51942088
0.12397377 0.50345289 0.68608754
0.12397377 0.29969948 0.43608754
0.99897377 0.36761728 0.93608754
0.99897377 0.43553509 0.85275421
0.12397377 0.36761728 0.01942088
0.12397377 0.43553509 0.76942088
0.00093749 0.64089187 0.93533489
0.00099943 0.16206137 0.85325151
0.12587779 0.64096853 0.01988586
0.12603316 0.16203735 0.76872912
0.99903772 0.23151271 0.93528956
0.50015570 0.57131095 0.85425423
0.12401632 0.23152430 0.02025271
0.12463343 0.57145579 0.76886455
0.99897377 0.50345289 0.93608754
0.99897377 0.29969948 0.85275421
0.12397377 0.50345289 0.01942088
0.12397377 0.29969948 0.76942088
0.24897377 0.36761728 0.26942088
0.24897377 0.43553509 0.18608754
0.37397377 0.36761728 0.35275421
0.37397377 0.43553509 0.10275421
0.25042697 0.64038842 0.26660277
0.25077968 0.16196625 0.18661959
0.37444297 0.64073745 0.35209977
0.37578405 0.16197168 0.10207663
0.24906419 0.23150742 0.26846915
0.24901786 0.57108919 0.18579428
0.37407594 0.23158431 0.35339728
0.37422158 0.57139653 0.10173165
0.24897377 0.50345289 0.26942088
0.24897377 0.29969948 0.18608754
0.37397377 0.50345289 0.35275421
0.37397377 0.29969948 0.10275421
0.24897377 0.36761728 0.60275421
0.24897377 0.43553509 0.51942088
0.37397377 0.36761728 0.68608754
0.37397377 0.43553509 0.43608754
0.25356872 0.64196230 0.60566333
0.25107265 0.16207438 0.51986801
0.37754805 0.63950758 0.69020618
0.37604621 0.16208122 0.43530680
0.24901849 0.23151991 0.60190560
0.24917597 0.57283641 0.52081875
0.37404003 0.23151815 0.68684695
0.37387883 0.57167883 0.43522818
0.24897377 0.50345289 0.60275421
0.24897377 0.29969948 0.51942088
0.37397377 0.50345289 0.68608754
0.37397377 0.29969948 0.43608754
0.24897377 0.36761728 0.93608754
0.24897377 0.43553509 0.85275421
0.37397377 0.36761728 0.01942088
0.37397377 0.43553509 0.76942088
0.25114808 0.64088734 0.93587246
0.25101534 0.16207871 0.85326532
0.37638205 0.64091755 0.02007627
0.37603423 0.16201259 0.76870199
0.24903697 0.23152027 0.93533860
0.24932875 0.57142140 0.85397901
0.37403913 0.23152616 0.02025199
0.37510809 0.57046254 0.77055564
0.24897377 0.50345289 0.93608754
0.24897377 0.29969948 0.85275421
0.37397377 0.50345289 0.01942088
0.37397377 0.29969948 0.76942088
0.49897377 0.36761728 0.26942088
0.49897377 0.43553509 0.18608754
0.62397377 0.36761728 0.35275421
0.62397377 0.43553509 0.10275421
0.50052431 0.64107651 0.26887933
0.50078423 0.16196563 0.18661577
0.62576104 0.64089140 0.35307114
0.62578779 0.16196785 0.10207308
0.49905068 0.23150790 0.26846393
0.49896999 0.57155788 0.18695647
0.62407355 0.23158501 0.35339386
0.62411690 0.57142801 0.10226260
0.49897377 0.50345289 0.26942088
0.49897377 0.29969948 0.18608754
0.62397377 0.50345289 0.35275421
0.62397377 0.29969948 0.10275421
0.49897377 0.36761728 0.60275421
0.49897377 0.43553509 0.51942088
0.62397377 0.36761728 0.68608754
0.62397377 0.43553509 0.43608754
0.50071737 0.64071818 0.60321235
0.50107211 0.16204519 0.51986977
0.62672640 0.64087182 0.68633580
0.62604816 0.16209168 0.43531975
0.49901045 0.23150274 0.60184942
0.99975656 0.57172055 0.52006372
0.62399457 0.23152806 0.68684021
0.62404393 0.57158355 0.43541400
0.49897377 0.50345289 0.60275421
0.49897377 0.29969948 0.51942088
0.62397377 0.50345289 0.68608754
0.62397377 0.29969948 0.43608754
0.49897377 0.36761728 0.93608754
0.49897377 0.43553509 0.85275421
0.62397377 0.36761728 0.01942088
0.62397377 0.43553509 0.76942088
0.50179752 0.64073053 0.93616151
0.50100276 0.16206545 0.85324200
0.62647673 0.64080882 0.02047877
0.62603775 0.16202141 0.76871254
0.49903772 0.23151271 0.93528956
0.99935351 0.57146338 0.85342448
0.62401632 0.23152430 0.02025271
0.62454782 0.57148493 0.76853605
0.49897377 0.50345289 0.93608754
0.49897377 0.29969948 0.85275421
0.62397377 0.50345289 0.01942088
0.62397377 0.29969948 0.76942088
0.74897377 0.36761728 0.26942088
0.74897377 0.43553509 0.18608754
0.87397377 0.36761728 0.35275421
0.87397377 0.43553509 0.10275421
0.75109506 0.64099420 0.26903155
0.75078930 0.16196740 0.18661396
0.87666429 0.64080860 0.35282783
0.87579327 0.16196981 0.10207278
0.74906419 0.23150742 0.26846915
0.74910771 0.57152628 0.18693446
0.87407594 0.23158431 0.35339728
0.87359035 0.57139798 0.10143521
0.74897377 0.50345289 0.26942088
0.74897377 0.29969948 0.18608754
0.87397377 0.50345289 0.35275421
0.87397377 0.29969948 0.10275421
0.74897377 0.36761728 0.60275421
0.74897377 0.43553509 0.51942088
0.87397377 0.36761728 0.68608754
0.87397377 0.43553509 0.43608754
0.75192276 0.64091694 0.60196440
0.75106965 0.16205706 0.51989114
0.87722274 0.64108105 0.68617337
0.87602832 0.16207664 0.43530849
0.74901849 0.23151991 0.60190560
0.74935156 0.57149410 0.52006530
0.87404003 0.23151815 0.68684695
0.87442751 0.57154744 0.43529619
0.74897377 0.50345289 0.60275421
0.74897377 0.29969948 0.51942088
0.87397377 0.50345289 0.68608754
0.87397377 0.29969948 0.43608754
0.74897377 0.36761728 0.93608754
0.74897377 0.43553509 0.85275421
0.87397377 0.36761728 0.01942088
0.87397377 0.43553509 0.76942088
0.75098961 0.64085775 0.93518458
0.75100659 0.16207448 0.85327143
0.87578366 0.64087751 0.01959240
0.87602692 0.16201108 0.76871597
0.74903697 0.23152027 0.93533860
0.74948938 0.57145363 0.85326501
0.87403913 0.23152616 0.02025199
0.87456476 0.57162507 0.76828864
0.74897377 0.50345289 0.93608754
0.74897377 0.29969948 0.85275421
0.87397377 0.50345289 0.01942088
0.87397377 0.29969948 0.76942088
0.35707380 0.81065061 0.58265925
0.00602973 0.11621071 0.25242578
0.13102167 0.11623027 0.03624719
0.00622332 0.11625762 0.58561967
0.13108841 0.11634342 0.36946673
0.00609062 0.11627182 0.91901511
0.13118814 0.11629188 0.70291311
0.25602601 0.11620766 0.25239735
0.38101606 0.11623142 0.03624571
0.25623697 0.11633871 0.58569381
0.38109748 0.11635375 0.36944019
0.25607266 0.11628307 0.91902510
0.38123135 0.11624421 0.70295996
0.00521313 0.68604937 0.20081213
0.12804986 0.69038023 0.40525038
0.01048847 0.68706435 0.53729168
0.13108948 0.68685747 0.75372979
0.00575465 0.68677449 0.86974934
0.13053577 0.68683090 0.08534708
0.25666472 0.68625827 0.20082238
0.37656116 0.68647821 0.41750858
0.26144397 0.68744474 0.54134914
0.38333360 0.68475512 0.75723088
0.25605367 0.68681729 0.87028637
0.38151551 0.68670267 0.08569759
0.50603684 0.11622238 0.25242498
0.63101775 0.11622385 0.03625454
0.50629126 0.11627690 0.58563331
0.63111259 0.11636267 0.36944760
0.50608458 0.11628947 0.91903297
0.63124586 0.11625836 0.70294390
0.75603849 0.11622184 0.25242375
0.88103453 0.11623298 0.03623992
0.75624566 0.11625235 0.58561327
0.88107096 0.11631547 0.36949764
0.75608976 0.11628157 0.91902816
0.88120283 0.11623980 0.70294585
0.50620035 0.68682634 0.20298048
0.63146535 0.68661853 0.41887245
0.50315288 0.68678836 0.53807496
0.63129153 0.68665342 0.75237467
0.50765121 0.68644285 0.87041979
0.63137586 0.68669082 0.08603910
0.75611540 0.68677024 0.20319646
0.88344358 0.68642847 0.41875242
0.75672395 0.68657703 0.53592669
0.88152689 0.68680450 0.75225016
0.75618671 0.68666089 0.86945800
0.88013671 0.68684817 0.08494217
0.28330823 0.78085941 0.54234412
0.40474603 0.78024409 0.64844871
0.42165705 0.83350542 0.51469698
0.28999541 0.85333329 0.62652242
0.45706851 0.11366238 0.29222085
0.08207160 0.11367140 0.99645072
0.45729658 0.11364614 0.62534023
0.08206730 0.11377162 0.32974449
0.45709243 0.11372506 0.95876982
0.08223694 0.11374734 0.66311923
0.20706596 0.11364432 0.29219420
0.33206723 0.11367502 0.99644705
0.20725550 0.11376304 0.62543608
0.33206502 0.11375711 0.32973946
0.20708416 0.11372596 0.95877039
0.33229409 0.11367963 0.66316213
0.45735548 0.68929068 0.16300768
0.09297249 0.69132055 0.45569207
0.08193995 0.68919148 0.79342700
0.45852679 0.68819159 0.83019692
0.08153375 0.68909813 0.12535201
0.20727987 0.68922192 0.16155545
0.32695630 0.68792794 0.45687130
0.33330261 0.68780151 0.79585346
0.20718416 0.68925581 0.83027053
0.33240969 0.68902113 0.12564183
0.16847740 0.84221330 0.67266152
0.21051533 0.92648068 0.69339326
0.95706024 0.11364618 0.29220992
0.58207497 0.11366729 0.99644795
0.95724607 0.11369318 0.62536792
0.58208248 0.11377805 0.32973713
0.95710060 0.11370294 0.95875493
0.58229186 0.11369248 0.66316061
0.70707221 0.11367717 0.29222440
0.83208248 0.11366929 0.99644502
0.70727751 0.11368033 0.62537081
0.83206759 0.11375043 0.32975473
0.70709795 0.11370281 0.95876261
0.83225334 0.11368953 0.66315492
0.95609154 0.68888821 0.16125115
0.58315033 0.69093845 0.45602580
0.96332616 0.68955433 0.49585012
0.58295126 0.68847463 0.79305341
0.95694215 0.68919748 0.82972940
0.58237548 0.68917187 0.12582417
0.70710907 0.68924636 0.16344168
0.83491501 0.68909601 0.45882726
0.44031960 0.69724099 0.50673974
0.83240823 0.68913747 0.79186210
0.70738837 0.68912649 0.82948896
0.83141433 0.68925491 0.12501810
0.51582656 0.76716615 0.69129837
0.50421281 0.82042173 0.65742733
0.51391382 0.81846808 0.80956273
0.42852292 0.78544837 0.81076293
0.42151547 0.83920616 0.77793272
0.51044069 0.78736557 0.50760111
0.46230366 0.80135668 0.41695038
0.59760997 0.83541787 0.41364067
0.57356502 0.86224504 0.50216957
0.52451683 0.87662538 0.41225911
0.25433965 0.82415625 0.73650320
0.18397751 0.89840645 0.78563913
0.29337073 0.90776450 0.76006237
0.27877766 0.81707355 0.43256692
0.22186866 0.76465363 0.43505337
0.12273234 0.82978878 0.43330372
0.17121736 0.85358577 0.52186691
0.11565946 0.80055352 0.52789753
0.26112011 0.72159672 0.55728443
0.70788370 0.68875279 0.49595811
0.47534975 0.79480335 0.69108579
0.45843893 0.81041874 0.77729865
0.48565480 0.81476147 0.47105815
0.54892936 0.84933624 0.44854794
0.23289404 0.85168463 0.69425490
0.23018092 0.89887870 0.73566248
0.23686963 0.79576454 0.46949986
0.15713844 0.82144865 0.48998230
position of ions in cartesian coordinates (Angst):
15.45184656 10.46522579 4.42012165
15.45184656 12.39869099 3.05295404
1.91759156 10.46522579 5.78728910
1.91759156 12.39869099 1.68578660
0.00403738 18.22358078 4.37121025
0.01210550 4.61068545 3.06181411
1.93362927 18.26400181 5.73981929
1.94555225 4.61095419 1.67469646
15.45303618 6.59050207 4.40442192
15.44325239 16.25452809 3.04537824
1.91913493 6.59269722 5.79778320
1.91508192 16.26655627 1.66482874
15.45184656 14.33215591 4.42012165
15.45184656 8.53176088 3.05295404
1.91759156 14.33215591 5.78728910
1.91759156 8.53176088 1.68578660
15.45184656 10.46522579 9.88879160
15.45184656 12.39869099 8.52162415
1.91759156 10.46522579 11.25595904
1.91759156 12.39869099 7.15445654
0.04587664 18.25388495 9.87795428
0.01634242 4.61302094 8.52875830
1.96402566 18.24984055 11.28196913
1.94958066 4.61414741 7.14178503
15.45241392 6.59035518 9.87394760
7.71773552 16.27350951 8.53466414
1.91791329 6.59107598 11.26830735
1.92650437 16.30094414 7.13125155
15.45184656 14.33215591 9.88879160
15.45184656 8.53176088 8.52162415
1.91759156 14.33215591 11.25595904
1.91759156 8.53176088 7.15445654
15.45184656 10.46522579 15.35746154
15.45184656 12.39869099 13.99029410
1.91759156 10.46522579 0.31861915
1.91759156 12.39869099 12.62312665
0.01450083 18.24473031 15.34511356
0.01545890 4.61351770 13.99845281
1.94704241 18.24691264 0.32624762
1.94944563 4.61283391 12.61177763
15.45283572 6.59063900 15.34436987
7.73626832 16.26392016 14.01490344
1.91824971 6.59096895 0.33226616
1.92779500 16.26804342 12.61399950
15.45184656 14.33215591 15.35746154
15.45184656 8.53176088 13.99029410
1.91759156 14.33215591 0.31861915
1.91759156 8.53176088 12.62312665
3.85105656 10.46522579 4.42012165
3.85105656 12.39869099 3.05295404
5.78452156 10.46522579 5.78728910
5.78452156 12.39869099 1.68578660
3.87353425 18.23039823 4.37388771
3.87898987 4.61080985 3.06168286
5.79177902 18.24033432 5.77655235
5.81252247 4.61096443 1.67467021
3.85245515 6.59048841 4.40450756
3.85173853 16.25760716 3.04814282
5.78610190 6.59267729 5.79783931
5.78835462 16.26635643 1.66901047
3.85105656 14.33215591 4.42012165
3.85105656 8.53176088 3.05295404
5.78452156 14.33215591 5.78728910
5.78452156 8.53176088 1.68578660
3.85105656 10.46522579 9.88879160
3.85105656 12.39869099 8.52162415
5.78452156 10.46522579 11.25595904
5.78452156 12.39869099 7.15445654
3.92212996 18.27520301 9.93651865
3.88352145 4.61388807 8.52895977
5.83980752 18.20532273 11.32352949
5.81657748 4.61408279 7.14164771
3.85174828 6.59084397 9.87486929
3.85418413 16.30734653 8.54455762
5.78554645 6.59079387 11.26841793
5.78305306 16.27439286 7.14035787
3.85105656 14.33215591 9.88879160
3.85105656 8.53176088 8.52162415
5.78452156 14.33215591 11.25595904
5.78452156 8.53176088 7.15445654
3.85105656 10.46522579 15.35746154
3.85105656 12.39869099 13.99029410
5.78452156 10.46522579 0.31861915
5.78452156 12.39869099 12.62312665
3.88468818 18.24460135 15.35393294
3.88263499 4.61401133 13.99867937
5.82177216 18.24546136 0.32937149
5.81639218 4.61212905 12.61133253
3.85203412 6.59085422 15.34517442
3.85654729 16.26706442 14.01038818
5.78553253 6.59102190 0.33225435
5.80206691 16.23976786 12.64174354
3.85105656 14.33215591 15.35746154
3.85105656 8.53176088 13.99029410
5.78452156 14.33215591 0.31861915
5.78452156 8.53176088 12.62312665
7.71798656 10.46522579 4.42012165
7.71798656 12.39869099 3.05295404
9.65145156 10.46522579 5.78728910
9.65145156 12.39869099 1.68578660
7.74196988 18.24998659 4.41123698
7.74599025 4.61079220 3.06162019
9.67909655 18.24471693 5.79248865
9.67951032 4.61085540 1.67461197
7.71917618 6.59050207 4.40442192
7.71792809 16.27094969 3.06720972
9.65299493 6.59269722 5.79778320
9.65366546 16.26725259 1.67772124
7.71798656 14.33215591 4.42012165
7.71798656 8.53176088 3.05295404
9.65145156 14.33215591 5.78728910
9.65145156 8.53176088 1.68578660
7.71798656 10.46522579 9.88879160
7.71798656 12.39869099 8.52162415
9.65145156 10.46522579 11.25595904
9.65145156 12.39869099 7.15445654
7.74495608 18.23978575 9.89630785
7.75044310 4.61305710 8.52898865
9.69402847 18.24415953 11.26003200
9.68353765 4.61438056 7.14186017
7.71855392 6.59035518 9.87394760
15.46395454 16.27558054 8.53217059
9.65177329 6.59107598 11.26830735
9.65253678 16.27168046 7.14340644
7.71798656 14.33215591 9.88879160
7.71798656 8.53176088 8.52162415
9.65145156 14.33215591 11.25595904
9.65145156 8.53176088 7.15445654
7.71798656 10.46522579 15.35746154
7.71798656 12.39869099 13.99029410
9.65145156 10.46522579 0.31861915
9.65145156 12.39869099 12.62312665
7.76166354 18.24013732 15.35867509
7.74937041 4.61363385 13.99829678
9.69016665 18.24236606 0.33597491
9.68337663 4.61238013 12.61150562
7.71897572 6.59063900 15.34436987
15.45772027 16.26825949 14.00129055
9.65210971 6.59096895 0.33226616
9.66033081 16.26887297 12.60861012
7.71798656 14.33215591 15.35746154
7.71798656 8.53176088 13.99029410
9.65145156 14.33215591 0.31861915
9.65145156 8.53176088 12.62312665
11.58491656 10.46522579 4.42012165
11.58491656 12.39869099 3.05295404
13.51838156 10.46522579 5.78728910
13.51838156 12.39869099 1.68578660
11.61772808 18.24764341 4.41373430
11.61299867 4.61084259 3.06159049
13.55999777 18.24235980 5.78849691
13.54652508 4.61091120 1.67460705
11.58631515 6.59048841 4.40450756
11.58698831 16.27005011 3.06684862
13.51996190 6.59267729 5.79783931
13.51245093 16.26639770 1.66414707
11.58491656 14.33215591 4.42012165
11.58491656 8.53176088 3.05295404
13.51838156 14.33215591 5.78728910
13.51838156 8.53176088 1.68578660
11.58491656 10.46522579 9.88879160
11.58491656 12.39869099 8.52162415
13.51838156 10.46522579 11.25595904
13.51838156 12.39869099 7.15445654
11.63053071 18.24544399 9.87583397
11.61733505 4.61339501 8.52933924
13.56863572 18.25011583 11.25736717
13.55016077 4.61395241 7.14167544
11.58560828 6.59084397 9.87486929
11.59076011 16.26913402 8.53219651
13.51940645 6.59079387 11.26841793
13.52539988 16.27065249 7.14147365
11.58491656 14.33215591 9.88879160
11.58491656 8.53176088 8.52162415
13.51838156 14.33215591 11.25595904
13.51838156 8.53176088 7.15445654
11.58491656 10.46522579 15.35746154
11.58491656 12.39869099 13.99029410
13.51838156 10.46522579 0.31861915
13.51838156 12.39869099 12.62312665
11.61609701 18.24375899 15.34264757
11.61635965 4.61389092 13.99877961
13.54637643 18.24432151 0.32143311
13.55013911 4.61208606 12.61156189
11.58589412 6.59085422 15.34517442
11.59289187 16.26798193 13.99867429
13.51939253 6.59102190 0.33225435
13.52752283 16.27286244 12.60455111
11.58491656 14.33215591 15.35746154
11.58491656 8.53176088 13.99029410
13.51838156 14.33215591 0.31861915
13.51838156 8.53176088 12.62312665
5.52311756 23.07737458 9.55911348
0.09326618 3.30825395 4.14129987
2.02660651 3.30881078 0.59467176
0.09626057 3.30958937 9.60768216
2.02763882 3.31203190 6.06147487
0.09420800 3.30999362 15.07737108
2.02918142 3.31056468 11.53199951
3.96013864 3.30816713 4.14083345
5.89344973 3.30884352 0.59464748
3.96340171 3.31189782 9.60889850
5.89470911 3.31232598 6.06103945
3.96086020 3.31031388 15.07753498
5.89677978 3.30920762 11.53276813
0.08063524 19.53026137 3.29452581
1.98063938 19.65355108 6.64854179
0.16223272 19.55915554 8.81481267
2.02765537 19.55326614 12.36569847
0.08901131 19.55090388 14.26911637
2.01909074 19.55250975 1.40020505
3.97001802 19.53620828 3.29469397
5.82454259 19.54246947 6.84964994
4.04394212 19.56998437 8.88137940
5.92929679 19.49341702 12.42313739
3.96056647 19.55212230 14.27792689
5.90117508 19.54885933 1.40595552
7.82723615 3.30858617 4.14128675
9.76040587 3.30862802 0.59479235
7.83117145 3.31013823 9.60790594
9.76187283 3.31257991 6.06116102
7.82797458 3.31049607 15.07766410
9.76393421 3.30961044 11.53250465
11.69419167 3.30857080 4.14126657
13.62759542 3.30888793 0.59455249
11.69739612 3.30943935 9.60757716
13.62815891 3.31123623 6.06198198
11.69498470 3.31027118 15.07758518
13.63019864 3.30908208 11.53253664
7.82976528 19.55237994 3.33009978
9.76732922 19.54646406 6.87202560
7.78262787 19.55129873 8.82766317
9.76464062 19.54745730 12.34346636
7.85220677 19.54146285 14.28011578
9.76594502 19.54852199 1.41155833
11.69538129 19.55078290 3.33364315
13.66485793 19.54105348 6.87005639
11.70479418 19.54528265 8.79241864
13.63521111 19.55175820 12.34142365
11.69648430 19.54766995 14.26433664
13.61370819 19.55300139 1.39356209
4.38213238 22.22928704 8.89770306
6.26049826 22.21177029 10.63845602
6.52207319 23.72799892 8.44412380
4.48556780 24.29245317 10.27873309
7.06980773 3.23570881 4.79417819
1.26946053 3.23596559 16.34778048
7.07333546 3.23524649 10.25933807
1.26939402 3.23881862 5.40979140
7.07017772 3.23749317 15.72958725
1.27201796 3.23812743 10.87914072
3.20283829 3.23519468 4.79374097
5.13632293 3.23606864 16.34772027
3.20577004 3.23857437 10.26091058
5.13628875 3.23840556 5.40970888
3.20311980 3.23751879 15.72959661
5.13983194 3.23619988 10.87984454
7.07424651 19.62253408 2.67430563
1.43807244 19.68031985 7.47608866
1.26742420 19.61971008 13.01697130
7.09236400 19.59124549 13.62021897
1.26114122 19.61705262 2.05652633
3.20614699 19.62057664 2.65048033
5.05726850 19.58373998 7.49543512
5.15543145 19.58014080 13.05677982
3.20466658 19.62154141 13.62142662
5.14162001 19.61486060 2.06128112
2.60596125 23.97589240 11.03569162
3.25619218 26.37479258 11.37581676
14.80353982 3.23524763 4.79399887
9.00337265 3.23584858 16.34773503
14.80641418 3.23658561 10.25979235
9.00348882 3.23900167 5.40967065
14.80416409 3.23686346 15.72934297
9.00672745 3.23656569 10.87981960
10.93679496 3.23612985 4.79423643
12.87041882 3.23590552 16.34768696
10.93997049 3.23621980 10.25983976
12.87018850 3.23821539 5.40995940
10.93719310 3.23685976 15.72946897
12.87306163 3.23648171 10.87972625
14.78855624 19.61107667 2.64548798
9.02000602 19.66944233 7.48156384
14.90045931 19.63003959 8.13492203
9.01692686 19.59930299 13.01084217
14.80171323 19.61988089 13.61254883
9.00802086 19.61915183 2.06427259
10.93736510 19.62127239 2.68142584
12.91423160 19.61699227 7.52752462
6.81074028 19.84886128 8.31357724
12.87545743 19.61817254 12.99129753
10.94168524 19.61785996 13.60860417
12.86008406 19.62151579 2.05104820
7.97866080 21.83947115 11.34144797
7.79902257 23.35553609 10.78575935
7.94907507 23.29992013 13.28169424
6.62827254 22.35992427 13.30138474
6.51988327 23.89028599 12.76277198
7.89535367 22.41450258 8.32770889
7.15078357 22.81279759 6.84049210
9.24366369 23.78244201 6.78619297
8.87174313 24.54615037 8.23859899
8.11307946 24.95552586 6.76352708
3.93405449 23.46184936 12.08307886
2.84571261 25.57558326 12.88920342
4.53777631 25.84198561 12.46959084
4.31205479 23.26022104 7.09669722
3.43180231 21.76794544 7.13748994
1.89838947 23.62219465 7.10878516
2.64834218 24.29964070 8.56175374
1.78898814 22.78993345 8.66069216
4.03893275 20.54221338 9.14281393
10.94934686 19.60722157 8.13669371
7.35257684 22.62623922 11.33796038
7.09100501 23.07077377 12.75236942
7.51197246 23.19440139 7.72818472
8.49068564 24.17866627 7.35888199
3.60233980 24.24551958 11.38995283
3.56037402 25.58902715 12.06928600
3.66383311 22.65360211 7.70261940
2.43057339 23.38477016 8.03865451
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 131215
maximum and minimum number of plane-waves per node : 131215 131215
maximum number of plane-waves: 131215
maximum index in each direction:
IXMAX= 25 IYMAX= 46 IZMAX= 26
IXMIN= -25 IYMIN= -46 IZMIN= -26
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 893578. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28727. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1553 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5802160E+04 (-0.4074294E+05)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -78851.94189279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.85886501
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.01706094
eigenvalues EBANDS = -350.34176126
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5802.16048001 eV
energy without entropy = 5802.17754094 energy(sigma->0) = 5802.16616699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.6709410E+04 (-0.6408007E+04)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -78851.94189279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.85886501
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03474834
eigenvalues EBANDS = -7059.80336893
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -907.24931839 eV
energy without entropy = -907.28406673 energy(sigma->0) = -907.26090117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9205749E+03 (-0.9093922E+03)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -78851.94189279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.85886501
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02543768
eigenvalues EBANDS = -7980.36893030
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1827.82419042 eV
energy without entropy = -1827.84962810 energy(sigma->0) = -1827.83266965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4090741E+02 (-0.4071476E+02)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -78851.94189279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.85886501
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02600638
eigenvalues EBANDS = -8021.27691111
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1868.73160252 eV
energy without entropy = -1868.75760891 energy(sigma->0) = -1868.74027132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1594860E+01 (-0.1593561E+01)
number of electron 1183.9999459 magnetization
augmentation part -1.3460520 magnetization
Broyden mixing:
rms(total) = 0.76066E+01 rms(broyden)= 0.76020E+01
rms(prec ) = 0.78431E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -78851.94189279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.85886501
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02603896
eigenvalues EBANDS = -8022.87180410
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1870.32646294 eV
energy without entropy = -1870.35250190 energy(sigma->0) = -1870.33514259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1000678E+03 (-0.3663480E+02)
number of electron 1183.9999586 magnetization
augmentation part -6.2961296 magnetization
Broyden mixing:
rms(total) = 0.46157E+01 rms(broyden)= 0.46145E+01
rms(prec ) = 0.46700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80045.21780489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.79998815
PAW double counting = 62372.72209881 -59101.58359919
entropy T*S EENTRO = 0.02639960
eigenvalues EBANDS = -6790.51220157
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1770.25864088 eV
energy without entropy = -1770.28504048 energy(sigma->0) = -1770.26744075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1577067E+01 (-0.8115947E+01)
number of electron 1183.9999600 magnetization
augmentation part -8.6331966 magnetization
Broyden mixing:
rms(total) = 0.19872E+01 rms(broyden)= 0.19866E+01
rms(prec ) = 0.20294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.2627 1.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80412.42708875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.69325559
PAW double counting = 95960.48980902 -92694.97758126
entropy T*S EENTRO = 0.02536020
eigenvalues EBANDS = -6445.99180671
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1768.68157371 eV
energy without entropy = -1768.70693392 energy(sigma->0) = -1768.69002712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2486075E+01 (-0.1232852E+01)
number of electron 1183.9999577 magnetization
augmentation part -7.7028383 magnetization
Broyden mixing:
rms(total) = 0.81473E+00 rms(broyden)= 0.81456E+00
rms(prec ) = 0.83969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
2.3117 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80457.99741088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.44622022
PAW double counting = 107677.04010384 -104411.62686600
entropy T*S EENTRO = 0.02542720
eigenvalues EBANDS = -6404.58945133
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1766.19549876 eV
energy without entropy = -1766.22092596 energy(sigma->0) = -1766.20397449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.4399581E+00 (-0.3955098E+00)
number of electron 1183.9999582 magnetization
augmentation part -7.4027933 magnetization
Broyden mixing:
rms(total) = 0.20863E+00 rms(broyden)= 0.20854E+00
rms(prec ) = 0.21940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.4947 1.1048 1.1048 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80671.57452807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.20387173
PAW double counting = 118248.67068085 -114986.02182447
entropy T*S EENTRO = 0.02612751
eigenvalues EBANDS = -6205.56634638
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.75554062 eV
energy without entropy = -1765.78166813 energy(sigma->0) = -1765.76424979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.3118503E-01 (-0.1065526E+00)
number of electron 1183.9999587 magnetization
augmentation part -7.6842323 magnetization
Broyden mixing:
rms(total) = 0.14303E+00 rms(broyden)= 0.14291E+00
rms(prec ) = 0.15103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.2658 1.8637 1.0276 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80732.39702075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.58814458
PAW double counting = 120021.07327016 -116758.55817455
entropy T*S EENTRO = 0.02596575
eigenvalues EBANDS = -6148.02538903
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.78672565 eV
energy without entropy = -1765.81269140 energy(sigma->0) = -1765.79538090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.8220536E-02 (-0.2041027E-01)
number of electron 1183.9999585 magnetization
augmentation part -7.6236345 magnetization
Broyden mixing:
rms(total) = 0.48539E-01 rms(broyden)= 0.48500E-01
rms(prec ) = 0.57058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
2.4381 1.8648 1.0393 1.0393 0.8908 1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80733.62267473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.37186861
PAW double counting = 118811.93476081 -115548.50095731
entropy T*S EENTRO = 0.02593253
eigenvalues EBANDS = -6146.49391322
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.77850511 eV
energy without entropy = -1765.80443765 energy(sigma->0) = -1765.78714929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1813227E-02 (-0.6095362E-02)
number of electron 1183.9999584 magnetization
augmentation part -7.5857924 magnetization
Broyden mixing:
rms(total) = 0.43372E-01 rms(broyden)= 0.43360E-01
rms(prec ) = 0.49812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.3291 2.3291 1.1806 1.0188 1.0188 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80755.35008271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.15726236
PAW double counting = 118859.28577988 -115595.81976468
entropy T*S EENTRO = 0.02593575
eigenvalues EBANDS = -6125.58592714
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.78031834 eV
energy without entropy = -1765.80625409 energy(sigma->0) = -1765.78896359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.2751613E-03 (-0.2466444E-02)
number of electron 1183.9999585 magnetization
augmentation part -7.6141719 magnetization
Broyden mixing:
rms(total) = 0.17286E-01 rms(broyden)= 0.17268E-01
rms(prec ) = 0.24478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.6303 2.2865 1.3971 0.9503 1.0801 1.0801 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80775.34386801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.63689082
PAW double counting = 118792.82530075 -115529.31896112
entropy T*S EENTRO = 0.02592919
eigenvalues EBANDS = -6106.11181302
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.78004318 eV
energy without entropy = -1765.80597238 energy(sigma->0) = -1765.78868625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.2355498E-02 (-0.5143021E-03)
number of electron 1183.9999585 magnetization
augmentation part -7.6199257 magnetization
Broyden mixing:
rms(total) = 0.13422E-01 rms(broyden)= 0.13417E-01
rms(prec ) = 0.19160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.8900 2.3947 1.4570 1.1242 1.1242 0.9660 0.9660 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80788.33322430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.92127831
PAW double counting = 118767.84860851 -115504.34173672
entropy T*S EENTRO = 0.02594296
eigenvalues EBANDS = -6093.40974564
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.78239868 eV
energy without entropy = -1765.80834164 energy(sigma->0) = -1765.79104633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.3820046E-02 (-0.2870549E-03)
number of electron 1183.9999585 magnetization
augmentation part -7.6239586 magnetization
Broyden mixing:
rms(total) = 0.91746E-02 rms(broyden)= 0.91712E-02
rms(prec ) = 0.13461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
3.1886 2.4641 1.5549 1.5549 0.9723 0.9723 1.0792 1.0792 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80800.33604973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.07627336
PAW double counting = 118686.68546993 -115423.17871214
entropy T*S EENTRO = 0.02594654
eigenvalues EBANDS = -6081.56562487
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.78621872 eV
energy without entropy = -1765.81216526 energy(sigma->0) = -1765.79486757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.5864886E-02 (-0.2193762E-03)
number of electron 1183.9999585 magnetization
augmentation part -7.6185794 magnetization
Broyden mixing:
rms(total) = 0.69763E-02 rms(broyden)= 0.69722E-02
rms(prec ) = 0.94093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.4460 2.4672 2.0009 1.4979 0.9346 1.0644 1.0644 1.0263 1.0263 1.0054
1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80810.88096794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.12670146
PAW double counting = 118638.24363535 -115374.74393058
entropy T*S EENTRO = 0.02595263
eigenvalues EBANDS = -6071.06995273
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.79208361 eV
energy without entropy = -1765.81803624 energy(sigma->0) = -1765.80073449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4832239E-02 (-0.1313243E-03)
number of electron 1183.9999585 magnetization
augmentation part -7.6132256 magnetization
Broyden mixing:
rms(total) = 0.46722E-02 rms(broyden)= 0.46694E-02
rms(prec ) = 0.60405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
4.1392 2.6345 2.0256 1.9254 1.3458 1.0019 1.0019 1.0751 1.0751 0.9699
0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80818.41578998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.16191562
PAW double counting = 118647.92056542 -115384.43299302
entropy T*S EENTRO = 0.02595751
eigenvalues EBANDS = -6063.56304960
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.79691585 eV
energy without entropy = -1765.82287336 energy(sigma->0) = -1765.80556835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.3700791E-02 (-0.1225206E-03)
number of electron 1183.9999585 magnetization
augmentation part -7.6134722 magnetization
Broyden mixing:
rms(total) = 0.60325E-02 rms(broyden)= 0.60289E-02
rms(prec ) = 0.65532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
5.0340 2.7652 2.4065 1.4317 1.4317 0.9453 0.9453 1.0846 1.0846 0.9393
0.9393 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80823.94463701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17056033
PAW double counting = 118682.28127717 -115418.79302758
entropy T*S EENTRO = 0.02595944
eigenvalues EBANDS = -6058.04722719
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80061664 eV
energy without entropy = -1765.82657608 energy(sigma->0) = -1765.80926979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.7254810E-03 (-0.2596346E-04)
number of electron 1183.9999585 magnetization
augmentation part -7.6147852 magnetization
Broyden mixing:
rms(total) = 0.47634E-02 rms(broyden)= 0.47626E-02
rms(prec ) = 0.51665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
5.6142 2.8808 2.3793 1.5094 1.5094 1.0587 1.0587 0.9628 0.9628 1.0614
1.0614 0.8944 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80825.82341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.18661425
PAW double counting = 118685.92658303 -115422.44266099
entropy T*S EENTRO = 0.02595997
eigenvalues EBANDS = -6056.18090123
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80134212 eV
energy without entropy = -1765.82730209 energy(sigma->0) = -1765.80999545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.8249118E-03 (-0.4773603E-04)
number of electron 1183.9999585 magnetization
augmentation part -7.6145753 magnetization
Broyden mixing:
rms(total) = 0.26646E-02 rms(broyden)= 0.26598E-02
rms(prec ) = 0.29991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
6.0151 2.9417 2.3860 1.6483 1.6483 0.9242 0.9242 0.9950 0.9950 1.0220
1.0220 0.9848 0.9848 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80826.72448219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17325738
PAW double counting = 118680.84783319 -115417.35798554
entropy T*S EENTRO = 0.02596025
eigenvalues EBANDS = -6055.27322832
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80216703 eV
energy without entropy = -1765.82812728 energy(sigma->0) = -1765.81082045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.6053542E-03 (-0.1172141E-04)
number of electron 1183.9999585 magnetization
augmentation part -7.6148217 magnetization
Broyden mixing:
rms(total) = 0.16640E-02 rms(broyden)= 0.16632E-02
rms(prec ) = 0.19514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
6.3813 2.9298 2.2465 2.2465 0.9474 0.9474 1.3796 1.3796 0.9701 0.9701
1.0500 1.0500 0.9210 0.9210 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80827.34466731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17505738
PAW double counting = 118686.12110831 -115422.63084200
entropy T*S EENTRO = 0.02596052
eigenvalues EBANDS = -6054.65586748
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80277239 eV
energy without entropy = -1765.82873291 energy(sigma->0) = -1765.81142589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.6524974E-03 (-0.9140340E-05)
number of electron 1183.9999585 magnetization
augmentation part -7.6158132 magnetization
Broyden mixing:
rms(total) = 0.14347E-02 rms(broyden)= 0.14335E-02
rms(prec ) = 0.16197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
7.0482 3.0168 2.4680 1.8663 1.8663 0.8939 0.8939 0.9952 0.9952 1.0454
1.0454 0.9808 0.9808 1.1939 1.1466 0.9942 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80827.90103613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17246963
PAW double counting = 118687.38356293 -115423.89012126
entropy T*S EENTRO = 0.02596069
eigenvalues EBANDS = -6054.10073895
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80342488 eV
energy without entropy = -1765.82938558 energy(sigma->0) = -1765.81207845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.3883034E-03 (-0.1973096E-05)
number of electron 1183.9999585 magnetization
augmentation part -7.6158409 magnetization
Broyden mixing:
rms(total) = 0.11007E-02 rms(broyden)= 0.11006E-02
rms(prec ) = 0.12232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
7.2649 3.2045 2.6179 2.3599 1.5592 1.5592 0.9082 0.9082 1.0102 1.0102
1.0614 1.0614 1.0542 1.0542 0.9268 0.9268 0.8200 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.33060475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17569815
PAW double counting = 118688.29478809 -115424.80300086
entropy T*S EENTRO = 0.02596106
eigenvalues EBANDS = -6053.67313308
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80381319 eV
energy without entropy = -1765.82977425 energy(sigma->0) = -1765.81246688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2420235E-03 (-0.2204843E-05)
number of electron 1183.9999585 magnetization
augmentation part -7.6160554 magnetization
Broyden mixing:
rms(total) = 0.51872E-03 rms(broyden)= 0.51809E-03
rms(prec ) = 0.61324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
7.4967 3.5029 2.7229 2.3147 1.6258 1.6258 0.9316 0.9316 1.1126 1.1126
0.9731 0.9731 1.0279 1.0279 0.9412 0.9412 0.9541 0.9541 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.53921053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17392918
PAW double counting = 118685.26876945 -115421.77628317
entropy T*S EENTRO = 0.02596085
eigenvalues EBANDS = -6053.46369918
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80405521 eV
energy without entropy = -1765.83001606 energy(sigma->0) = -1765.81270883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1252495E-03 (-0.1992132E-05)
number of electron 1183.9999585 magnetization
augmentation part -7.6158348 magnetization
Broyden mixing:
rms(total) = 0.75905E-03 rms(broyden)= 0.75858E-03
rms(prec ) = 0.81236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
7.6219 3.8347 2.7125 2.3730 1.6906 1.6906 0.9214 0.9214 1.1972 1.1972
0.9832 0.9832 1.0416 1.0416 1.0315 1.0315 0.9308 0.8798 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.62754464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17142761
PAW double counting = 118683.06268659 -115419.56982223
entropy T*S EENTRO = 0.02596088
eigenvalues EBANDS = -6053.37336687
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80418046 eV
energy without entropy = -1765.83014134 energy(sigma->0) = -1765.81283409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.7076915E-04 (-0.4704942E-06)
number of electron 1183.9999585 magnetization
augmentation part -7.6157238 magnetization
Broyden mixing:
rms(total) = 0.56461E-03 rms(broyden)= 0.56458E-03
rms(prec ) = 0.60065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
7.9597 4.6875 2.7268 2.4124 1.8876 1.8876 0.9288 0.9288 1.0383 1.0383
0.9745 0.9745 1.0741 1.0741 1.2049 1.2049 0.9223 0.9223 0.8928 0.8626
0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.69715756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17107914
PAW double counting = 118683.05188548 -115419.55922572
entropy T*S EENTRO = 0.02596087
eigenvalues EBANDS = -6053.30327165
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80425123 eV
energy without entropy = -1765.83021210 energy(sigma->0) = -1765.81290485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.3304388E-04 (-0.7385516E-06)
number of electron 1183.9999585 magnetization
augmentation part -7.6156597 magnetization
Broyden mixing:
rms(total) = 0.20722E-03 rms(broyden)= 0.20666E-03
rms(prec ) = 0.22918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
7.9745 4.7571 2.7602 2.3846 1.8882 1.8882 0.9394 0.9394 1.0343 1.0343
1.2849 0.9921 0.9921 1.1002 1.1002 0.9989 0.9989 0.9645 0.9645 0.8487
0.8487 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.75883249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17126546
PAW double counting = 118683.55614362 -115420.06370310
entropy T*S EENTRO = 0.02596084
eigenvalues EBANDS = -6053.24159680
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80428427 eV
energy without entropy = -1765.83024511 energy(sigma->0) = -1765.81293789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.6951566E-05 (-0.1919369E-06)
number of electron 1183.9999585 magnetization
augmentation part -7.6156597 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 36877.90405887
-Hartree energ DENC = -80828.77733637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.17166938
PAW double counting = 118683.23406919 -115419.74174637
entropy T*S EENTRO = 0.02596087
eigenvalues EBANDS = -6053.22338612
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.80429123 eV
energy without entropy = -1765.83025210 energy(sigma->0) = -1765.81294485
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.6404 2 -87.6340 3 -87.6457 4 -87.6368 5 -87.8657
6 -88.0098 7 -87.7723 8 -88.0094 9 -87.6156 10 -87.5517
11 -87.6164 12 -87.5865 13 -87.6347 14 -87.6453 15 -87.6491
16 -87.6467 17 -87.6445 18 -87.6416 19 -87.6457 20 -87.6483
21 -87.9520 22 -88.0096 23 -87.9767 24 -88.0085 25 -87.6161
26 -87.5826 27 -87.6160 28 -87.5930 29 -87.6383 30 -87.6477
31 -87.6408 32 -87.6490 33 -87.6429 34 -87.6399 35 -87.6418
36 -87.6404 37 -88.0012 38 -88.0093 39 -87.9943 40 -88.0082
41 -87.6173 42 -87.5883 43 -87.6168 44 -87.6040 45 -87.6371
46 -87.6478 47 -87.6229 48 -87.6486 49 -87.6412 50 -87.6330
51 -87.6424 52 -87.6398 53 -87.9031 54 -88.0095 55 -87.9679
56 -88.0098 57 -87.6156 58 -87.5615 59 -87.6153 60 -87.5920
61 -87.6297 62 -87.6456 63 -87.6371 64 -87.6471 65 -87.6533
66 -87.6601 67 -87.6392 68 -87.6415 69 -87.9964 70 -88.0087
71 -87.8897 72 -88.0080 73 -87.6173 74 -87.6582 75 -87.6140
76 -87.5896 77 -87.6720 78 -87.6517 79 -87.6315 80 -87.6471
81 -87.6424 82 -87.6386 83 -87.6421 84 -87.6307 85 -88.0066
86 -88.0086 87 -87.9958 88 -88.0064 89 -87.6166 90 -87.5970
91 -87.6170 92 -87.5495 93 -87.6277 94 -87.6473 95 -87.6317
96 -87.6455 97 -87.6448 98 -87.6429 99 -87.6431 100 -87.6379
101 -88.0014 102 -88.0104 103 -88.0210 104 -88.0101 105 -87.6166
106 -87.6088 107 -87.6156 108 -87.6043 109 -87.6432 110 -87.6472
111 -87.6400 112 -87.6472 113 -87.6409 114 -87.6393 115 -87.6416
116 -87.6420 117 -87.9402 118 -88.0081 119 -87.9971 120 -88.0082
121 -87.6144 122 -87.5837 123 -87.6152 124 -87.6010 125 -87.6330
126 -87.6455 127 -87.6393 128 -87.6470 129 -87.6417 130 -87.6370
131 -87.6427 132 -87.6377 133 -87.9866 134 -88.0085 135 -87.9975
136 -88.0085 137 -87.6166 138 -87.6090 139 -87.6171 140 -87.6104
141 -87.6215 142 -87.6465 143 -87.6342 144 -87.6474 145 -87.6426
146 -87.6390 147 -87.6405 148 -87.6413 149 -87.9896 150 -88.0103
151 -87.9600 152 -88.0098 153 -87.6163 154 -87.6037 155 -87.6155
156 -87.5864 157 -87.6378 158 -87.6468 159 -87.6315 160 -87.6475
161 -87.6431 162 -87.6413 163 -87.6444 164 -87.6385 165 -87.9931
166 -88.0094 167 -87.9926 168 -88.0085 169 -87.6156 170 -87.5983
171 -87.6163 172 -87.5872 173 -87.6396 174 -87.6468 175 -87.6402
176 -87.6462 177 -87.6429 178 -87.6370 179 -87.6434 180 -87.6413
181 -88.0009 182 -88.0096 183 -87.9984 184 -88.0096 185 -87.6170
186 -87.6096 187 -87.6173 188 -87.6079 189 -87.6354 190 -87.6476
191 -87.6290 192 -87.6486 193 -88.0466 194 -74.8100 195 -74.8092
196 -74.8115 197 -74.8095 198 -74.8096 199 -74.8099 200 -74.8089
201 -74.8100 202 -74.8069 203 -74.8091 204 -74.8082 205 -74.8055
206 -74.7461 207 -74.2709 208 -74.6799 209 -74.8119 210 -74.8105
211 -74.7772 212 -74.7775 213 -74.7839 214 -74.8297 215 -74.7939
216 -74.8212 217 -74.7795 218 -74.8101 219 -74.8104 220 -74.8088
221 -74.8110 222 -74.8099 223 -74.8110 224 -74.8097 225 -74.8097
226 -74.8115 227 -74.8101 228 -74.8104 229 -74.8120 230 -74.8114
231 -74.9263 232 -74.6410 233 -74.8301 234 -74.7753 235 -74.8128
236 -74.7962 237 -74.7454 238 -74.7986 239 -74.8091 240 -74.8115
241 -74.8078 242 -74.6598 243 -74.6247 244 -74.4148 245 -73.2262
246 -38.1906 247 -38.1943 248 -38.1982 249 -38.1934 250 -38.1978
251 -38.1969 252 -38.1912 253 -38.1946 254 -38.1955 255 -38.1934
256 -38.1959 257 -38.1928 258 -38.1884 259 -37.9613 260 -38.1744
261 -38.0776 262 -38.1159 263 -38.1518 264 -38.1593 265 -38.1532
266 -38.1815 267 -38.1107 268 -35.1113 269 -34.9414 270 -38.1927
271 -38.1952 272 -38.2009 273 -38.1947 274 -38.1973 275 -38.1976
276 -38.1911 277 -38.1946 278 -38.2006 279 -38.1942 280 -38.1985
281 -38.1996 282 -38.1265 283 -38.6297 284 -38.1225 285 -38.2070
286 -38.1857 287 -38.1971 288 -38.1867 289 -38.1697 290 -37.3317
291 -38.2059 292 -38.2058 293 -38.1958 294 -36.3005 295 -36.3913
296 -35.8998 297 -36.0129 298 -36.1436 299 -35.8621 300 -35.9696
301 -35.9386 302 -35.7580 303 -35.5772 304 -35.1271 305 -35.1331
306 -35.0017 307 -35.8522 308 -35.6863 309 -35.3560 310 -35.2190
311 -35.3928 312 -38.0971 313 -38.2047 314 -53.1983 315 -51.5505
316 -53.1498 317 -51.4958 318 -52.9331 319 -51.5226 320 -53.4063
321 -51.7529
E-fermi : 1.5851 XC(G=0): -6.6493 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.3655 2.00000
2 -19.7091 2.00000
3 -19.4922 2.00000
4 -19.4912 2.00000
5 -19.4669 2.00000
6 -19.4624 2.00000
7 -19.4604 2.00000
8 -19.4591 2.00000
9 -19.4287 2.00000
10 -19.3465 2.00000
11 -19.3460 2.00000
12 -19.3458 2.00000
13 -19.3419 2.00000
14 -19.3244 2.00000
15 -19.3239 2.00000
16 -19.3230 2.00000
17 -19.3223 2.00000
18 -19.3180 2.00000
19 -19.3130 2.00000
20 -19.1858 2.00000
21 -19.1648 2.00000
22 -19.0068 2.00000
23 -19.0035 2.00000
24 -19.0034 2.00000
25 -19.0019 2.00000
26 -19.0016 2.00000
27 -19.0011 2.00000
28 -19.0005 2.00000
29 -18.9963 2.00000
30 -18.9881 2.00000
31 -18.9757 2.00000
32 -18.9122 2.00000
33 -18.7605 2.00000
34 -18.7041 2.00000
35 -18.7035 2.00000
36 -18.7026 2.00000
37 -18.7022 2.00000
38 -18.6959 2.00000
39 -18.6802 2.00000
40 -18.6769 2.00000
41 -18.6764 2.00000
42 -18.6738 2.00000
43 -18.6624 2.00000
44 -18.6519 2.00000
45 -18.5908 2.00000
46 -18.5888 2.00000
47 -18.5614 2.00000
48 -18.5491 2.00000
49 -18.5338 2.00000
50 -18.4574 2.00000
51 -18.2165 2.00000
52 -17.8485 2.00000
53 -12.8712 2.00000
54 -12.6437 2.00000
55 -12.4729 2.00000
56 -11.7455 2.00000
57 -10.2317 2.00000
58 -9.8922 2.00000
59 -9.8904 2.00000
60 -9.7630 2.00000
61 -9.7607 2.00000
62 -9.7045 2.00000
63 -9.7031 2.00000
64 -9.4445 2.00000
65 -9.4420 2.00000
66 -9.4232 2.00000
67 -9.3774 2.00000
68 -9.3724 2.00000
69 -9.2826 2.00000
70 -9.2644 2.00000
71 -9.2633 2.00000
72 -9.2618 2.00000
73 -9.2602 2.00000
74 -9.0258 2.00000
75 -9.0217 2.00000
76 -9.0107 2.00000
77 -8.9778 2.00000
78 -8.9702 2.00000
79 -8.9677 2.00000
80 -8.9657 2.00000
81 -8.9412 2.00000
82 -8.9284 2.00000
83 -8.9067 2.00000
84 -8.6380 2.00000
85 -8.6226 2.00000
86 -8.6118 2.00000
87 -8.6068 2.00000
88 -8.5943 2.00000
89 -8.5926 2.00000
90 -8.4673 2.00000
91 -8.4508 2.00000
92 -8.3929 2.00000
93 -8.3902 2.00000
94 -8.3458 2.00000
95 -8.3320 2.00000
96 -8.2853 2.00000
97 -8.2769 2.00000
98 -8.2644 2.00000
99 -8.2620 2.00000
100 -8.2557 2.00000
101 -8.2524 2.00000
102 -8.2494 2.00000
103 -8.2382 2.00000
104 -8.1161 2.00000
105 -8.1132 2.00000
106 -8.1093 2.00000
107 -8.1053 2.00000
108 -8.0996 2.00000
109 -8.0982 2.00000
110 -8.0489 2.00000
111 -8.0278 2.00000
112 -8.0214 2.00000
113 -8.0137 2.00000
114 -8.0094 2.00000
115 -8.0082 2.00000
116 -8.0078 2.00000
117 -8.0059 2.00000
118 -8.0053 2.00000
119 -8.0013 2.00000
120 -7.9936 2.00000
121 -7.9828 2.00000
122 -7.9511 2.00000
123 -7.9378 2.00000
124 -7.9301 2.00000
125 -7.9250 2.00000
126 -7.9078 2.00000
127 -7.8975 2.00000
128 -7.8026 2.00000
129 -7.8003 2.00000
130 -7.7940 2.00000
131 -7.7857 2.00000
132 -7.7756 2.00000
133 -7.7689 2.00000
134 -7.6842 2.00000
135 -7.6786 2.00000
136 -7.6776 2.00000
137 -7.6761 2.00000
138 -7.6637 2.00000
139 -7.6543 2.00000
140 -7.6354 2.00000
141 -7.6269 2.00000
142 -7.6197 2.00000
143 -7.4362 2.00000
144 -7.4217 2.00000
145 -7.3911 2.00000
146 -7.3874 2.00000
147 -7.3843 2.00000
148 -7.3818 2.00000
149 -7.3323 2.00000
150 -7.2897 2.00000
151 -7.2577 2.00000
152 -7.2555 2.00000
153 -7.2496 2.00000
154 -7.2406 2.00000
155 -7.2378 2.00000
156 -7.2352 2.00000
157 -7.2175 2.00000
158 -7.2076 2.00000
159 -7.2026 2.00000
160 -7.2018 2.00000
161 -7.2014 2.00000
162 -7.1887 2.00000
163 -7.1791 2.00000
164 -7.1782 2.00000
165 -7.1607 2.00000
166 -7.0948 2.00000
167 -7.0196 2.00000
168 -6.9819 2.00000
169 -6.9610 2.00000
170 -6.9352 2.00000
171 -6.8611 2.00000
172 -6.8422 2.00000
173 -6.7687 2.00000
174 -6.7670 2.00000
175 -6.7536 2.00000
176 -6.7228 2.00000
177 -6.5329 2.00000
178 -6.5273 2.00000
179 -6.5247 2.00000
180 -6.5023 2.00000
181 -6.4872 2.00000
182 -6.4420 2.00000
183 -6.3172 2.00000
184 -6.1706 2.00000
185 -6.1645 2.00000
186 -6.1480 2.00000
187 -6.1339 2.00000
188 -6.1185 2.00000
189 -6.1020 2.00000
190 -6.0845 2.00000
191 -6.0823 2.00000
192 -6.0814 2.00000
193 -6.0766 2.00000
194 -6.0758 2.00000
195 -6.0646 2.00000
196 -6.0507 2.00000
197 -6.0389 2.00000
198 -6.0339 2.00000
199 -6.0271 2.00000
200 -6.0113 2.00000
201 -5.9937 2.00000
202 -5.9848 2.00000
203 -5.9780 2.00000
204 -5.9146 2.00000
205 -5.9107 2.00000
206 -5.8810 2.00000
207 -5.8560 2.00000
208 -5.6860 2.00000
209 -5.6594 2.00000
210 -5.4622 2.00000
211 -5.4592 2.00000
212 -5.4540 2.00000
213 -5.4522 2.00000
214 -5.4174 2.00000
215 -5.4063 2.00000
216 -5.3943 2.00000
217 -5.3761 2.00000
218 -5.3738 2.00000
219 -5.3641 2.00000
220 -5.3521 2.00000
221 -5.3216 2.00000
222 -5.3089 2.00000
223 -5.3073 2.00000
224 -5.2578 2.00000
225 -5.2017 2.00000
226 -5.1168 2.00000
227 -5.1162 2.00000
228 -5.1156 2.00000
229 -5.1136 2.00000
230 -5.0588 2.00000
231 -5.0048 2.00000
232 -4.9934 2.00000
233 -4.9824 2.00000
234 -4.9792 2.00000
235 -4.9704 2.00000
236 -4.9590 2.00000
237 -4.8679 2.00000
238 -4.8453 2.00000
239 -4.8393 2.00000
240 -4.8347 2.00000
241 -4.8237 2.00000
242 -4.8143 2.00000
243 -4.8064 2.00000
244 -4.7948 2.00000
245 -4.7909 2.00000
246 -4.7746 2.00000
247 -4.6830 2.00000
248 -4.6677 2.00000
249 -4.6652 2.00000
250 -4.6626 2.00000
251 -4.6566 2.00000
252 -4.6505 2.00000
253 -4.6360 2.00000
254 -4.6280 2.00000
255 -4.5918 2.00000
256 -4.5415 2.00000
257 -4.5305 2.00000
258 -4.5284 2.00000
259 -4.5163 2.00000
260 -4.4717 2.00000
261 -4.4027 2.00000
262 -4.3750 2.00000
263 -4.3651 2.00000
264 -4.3390 2.00000
265 -4.3320 2.00000
266 -4.3273 2.00000
267 -4.3138 2.00000
268 -4.3074 2.00000
269 -4.2981 2.00000
270 -4.2944 2.00000
271 -4.2616 2.00000
272 -4.2444 2.00000
273 -4.2248 2.00000
274 -4.2151 2.00000
275 -4.1965 2.00000
276 -4.1596 2.00000
277 -4.1441 2.00000
278 -4.1139 2.00000
279 -4.0760 2.00000
280 -4.0723 2.00000
281 -4.0228 2.00000
282 -3.9788 2.00000
283 -3.9179 2.00000
284 -3.9000 2.00000
285 -3.8934 2.00000
286 -3.8667 2.00000
287 -3.7163 2.00000
288 -3.7025 2.00000
289 -3.6231 2.00000
290 -3.6145 2.00000
291 -3.5991 2.00000
292 -3.5696 2.00000
293 -3.5437 2.00000
294 -3.5382 2.00000
295 -3.5282 2.00000
296 -3.5156 2.00000
297 -3.4070 2.00000
298 -3.3895 2.00000
299 -3.3828 2.00000
300 -3.3807 2.00000
301 -3.3726 2.00000
302 -3.3670 2.00000
303 -3.3638 2.00000
304 -3.3496 2.00000
305 -3.3470 2.00000
306 -3.3346 2.00000
307 -3.3239 2.00000
308 -3.3153 2.00000
309 -3.3031 2.00000
310 -3.2960 2.00000
311 -3.2734 2.00000
312 -3.2637 2.00000
313 -3.2561 2.00000
314 -3.2379 2.00000
315 -3.2171 2.00000
316 -3.2039 2.00000
317 -3.1848 2.00000
318 -3.1821 2.00000
319 -3.1447 2.00000
320 -3.1339 2.00000
321 -3.1084 2.00000
322 -3.0739 2.00000
323 -3.0713 2.00000
324 -3.0686 2.00000
325 -3.0443 2.00000
326 -3.0138 2.00000
327 -3.0067 2.00000
328 -2.9875 2.00000
329 -2.9714 2.00000
330 -2.9687 2.00000
331 -2.9557 2.00000
332 -2.9538 2.00000
333 -2.9250 2.00000
334 -2.9210 2.00000
335 -2.9086 2.00000
336 -2.9038 2.00000
337 -2.8861 2.00000
338 -2.8804 2.00000
339 -2.8787 2.00000
340 -2.8744 2.00000
341 -2.8538 2.00000
342 -2.8452 2.00000
343 -2.8309 2.00000
344 -2.8302 2.00000
345 -2.8280 2.00000
346 -2.8213 2.00000
347 -2.7940 2.00000
348 -2.7554 2.00000
349 -2.7448 2.00000
350 -2.7315 2.00000
351 -2.7146 2.00000
352 -2.7019 2.00000
353 -2.6828 2.00000
354 -2.6664 2.00000
355 -2.6605 2.00000
356 -2.6589 2.00000
357 -2.6411 2.00000
358 -2.6299 2.00000
359 -2.6047 2.00000
360 -2.6034 2.00000
361 -2.5877 2.00000
362 -2.5370 2.00000
363 -2.5093 2.00000
364 -2.4964 2.00000
365 -2.4881 2.00000
366 -2.4679 2.00000
367 -2.4487 2.00000
368 -2.4330 2.00000
369 -2.4275 2.00000
370 -2.4266 2.00000
371 -2.4261 2.00000
372 -2.4171 2.00000
373 -2.4143 2.00000
374 -2.4069 2.00000
375 -2.3981 2.00000
376 -2.3861 2.00000
377 -2.3838 2.00000
378 -2.3392 2.00000
379 -2.3376 2.00000
380 -2.3248 2.00000
381 -2.3214 2.00000
382 -2.3195 2.00000
383 -2.3122 2.00000
384 -2.3082 2.00000
385 -2.3059 2.00000
386 -2.3004 2.00000
387 -2.2930 2.00000
388 -2.2866 2.00000
389 -2.2640 2.00000
390 -2.2149 2.00000
391 -2.1925 2.00000
392 -2.1633 2.00000
393 -2.1474 2.00000
394 -2.1464 2.00000
395 -2.1380 2.00000
396 -2.1342 2.00000
397 -2.1309 2.00000
398 -2.1292 2.00000
399 -2.1262 2.00000
400 -2.1163 2.00000
401 -2.1042 2.00000
402 -2.1013 2.00000
403 -2.0864 2.00000
404 -2.0826 2.00000
405 -2.0791 2.00000
406 -2.0691 2.00000
407 -2.0471 2.00000
408 -2.0342 2.00000
409 -2.0255 2.00000
410 -2.0130 2.00000
411 -1.9612 2.00000
412 -1.9598 2.00000
413 -1.9531 2.00000
414 -1.9465 2.00000
415 -1.9173 2.00000
416 -1.9104 2.00000
417 -1.8855 2.00000
418 -1.8699 2.00000
419 -1.8641 2.00000
420 -1.8608 2.00000
421 -1.8554 2.00000
422 -1.8504 2.00000
423 -1.8476 2.00000
424 -1.8245 2.00000
425 -1.7618 2.00000
426 -1.7607 2.00000
427 -1.7352 2.00000
428 -1.7045 2.00000
429 -1.6968 2.00000
430 -1.6768 2.00000
431 -1.6579 2.00000
432 -1.6572 2.00000
433 -1.6452 2.00000
434 -1.6434 2.00000
435 -1.6340 2.00000
436 -1.6218 2.00000
437 -1.6175 2.00000
438 -1.6124 2.00000
439 -1.6100 2.00000
440 -1.6090 2.00000
441 -1.5901 2.00000
442 -1.5870 2.00000
443 -1.5728 2.00000
444 -1.5007 2.00000
445 -1.4968 2.00000
446 -1.4884 2.00000
447 -1.4782 2.00000
448 -1.4450 2.00000
449 -1.4413 2.00000
450 -1.3704 2.00000
451 -1.2966 2.00000
452 -1.2950 2.00000
453 -1.2797 2.00000
454 -1.2768 2.00000
455 -1.2713 2.00000
456 -1.2676 2.00000
457 -1.2491 2.00000
458 -1.2477 2.00000
459 -1.2149 2.00000
460 -1.1909 2.00000
461 -1.1863 2.00000
462 -1.1826 2.00000
463 -1.1666 2.00000
464 -1.1226 2.00000
465 -1.1175 2.00000
466 -1.0904 2.00000
467 -1.0818 2.00000
468 -1.0778 2.00000
469 -1.0763 2.00000
470 -1.0667 2.00000
471 -1.0616 2.00000
472 -1.0422 2.00000
473 -1.0397 2.00000
474 -1.0376 2.00000
475 -1.0350 2.00000
476 -1.0110 2.00000
477 -1.0107 2.00000
478 -0.9858 2.00000
479 -0.9770 2.00000
480 -0.9685 2.00000
481 -0.9637 2.00000
482 -0.9615 2.00000
483 -0.9553 2.00000
484 -0.9434 2.00000
485 -0.9345 2.00000
486 -0.9040 2.00000
487 -0.8857 2.00000
488 -0.8830 2.00000
489 -0.8767 2.00000
490 -0.8694 2.00000
491 -0.8241 2.00000
492 -0.7976 2.00000
493 -0.7956 2.00000
494 -0.6442 2.00000
495 -0.6223 2.00000
496 -0.6153 2.00000
497 -0.6000 2.00000
498 -0.5809 2.00000
499 -0.5683 2.00000
500 -0.5673 2.00000
501 -0.5653 2.00000
502 -0.5649 2.00000
503 -0.5216 2.00000
504 -0.5125 2.00000
505 -0.5098 2.00000
506 -0.5080 2.00000
507 -0.4991 2.00000
508 -0.4974 2.00000
509 -0.4940 2.00000
510 -0.4928 2.00000
511 -0.4897 2.00000
512 -0.4842 2.00000
513 -0.4585 2.00000
514 -0.4523 2.00000
515 -0.4390 2.00000
516 -0.4360 2.00000
517 -0.4344 2.00000
518 -0.4336 2.00000
519 -0.4137 2.00000
520 -0.3727 2.00000
521 -0.3636 2.00000
522 -0.3427 2.00000
523 -0.3279 2.00000
524 -0.3132 2.00000
525 -0.2826 2.00000
526 -0.2790 2.00000
527 -0.2500 2.00000
528 -0.2418 2.00000
529 -0.2383 2.00000
530 -0.2351 2.00000
531 -0.2303 2.00000
532 -0.2235 2.00000
533 -0.2068 2.00000
534 -0.2055 2.00000
535 -0.1430 2.00000
536 -0.1338 2.00000
537 -0.0967 2.00000
538 -0.0890 2.00000
539 -0.0790 2.00000
540 -0.0722 2.00000
541 -0.0505 2.00000
542 -0.0442 2.00000
543 -0.0062 2.00000
544 0.0191 2.00000
545 0.0314 2.00000
546 0.0325 2.00000
547 0.0447 2.00000
548 0.0478 2.00000
549 0.0608 2.00000
550 0.0731 2.00000
551 0.0997 2.00000
552 0.1048 2.00000
553 0.1195 2.00000
554 0.1206 2.00000
555 0.1227 2.00000
556 0.1282 2.00000
557 0.1314 2.00000
558 0.1500 2.00000
559 0.1609 2.00000
560 0.1786 2.00000
561 0.1839 2.00000
562 0.2768 2.00000
563 0.2848 2.00000
564 0.3526 2.00000
565 0.3531 2.00000
566 0.4332 2.00000
567 0.4374 2.00000
568 0.4406 2.00000
569 0.4448 2.00000
570 0.4491 2.00000
571 0.4588 2.00000
572 0.5077 2.00000
573 0.5087 2.00000
574 0.5200 2.00000
575 0.5254 2.00000
576 0.5950 2.00000
577 0.6060 2.00000
578 0.6107 2.00000
579 0.6126 2.00000
580 0.6145 2.00000
581 0.6299 2.00000
582 0.6624 2.00000
583 0.6694 2.00000
584 0.6993 2.00000
585 0.7945 2.00000
586 0.7951 2.00000
587 0.8226 2.00000
588 0.8648 2.00000
589 0.9067 2.00002
590 1.0344 2.00069
591 1.3253 2.06939
592 1.4421 1.92989
593 2.3193 -0.00000
594 2.4597 -0.00000
595 2.4613 -0.00000
596 2.5147 -0.00000
597 2.5157 -0.00000
598 2.5386 -0.00000
599 2.5427 -0.00000
600 2.5436 -0.00000
601 2.5449 -0.00000
602 2.6086 -0.00000
603 2.7774 -0.00000
604 2.7802 -0.00000
605 2.8168 -0.00000
606 2.9081 -0.00000
607 2.9131 -0.00000
608 3.0177 -0.00000
609 3.0333 -0.00000
610 3.0358 -0.00000
611 3.1110 -0.00000
612 3.1148 -0.00000
613 3.2147 -0.00000
614 3.2176 -0.00000
615 3.2198 -0.00000
616 3.2213 -0.00000
617 3.2947 -0.00000
618 3.2975 -0.00000
619 3.2985 -0.00000
620 3.3021 -0.00000
621 3.3077 -0.00000
622 3.3242 -0.00000
623 3.3288 -0.00000
624 3.3338 -0.00000
625 3.3367 -0.00000
626 3.3372 -0.00000
627 3.3407 -0.00000
628 3.3690 -0.00000
629 3.3721 -0.00000
630 3.3820 -0.00000
631 3.3841 -0.00000
632 3.4143 -0.00000
633 3.4188 -0.00000
634 3.4328 -0.00000
635 3.4336 -0.00000
636 3.4363 -0.00000
637 3.4375 -0.00000
638 3.4921 -0.00000
639 3.4932 -0.00000
640 3.4964 -0.00000
641 3.4969 -0.00000
642 3.5022 -0.00000
643 3.5076 -0.00000
644 3.5736 -0.00000
645 3.5748 -0.00000
646 3.5778 -0.00000
647 3.5842 -0.00000
648 3.6475 -0.00000
649 3.6481 -0.00000
650 3.6559 -0.00000
651 3.6580 -0.00000
652 3.6635 -0.00000
653 3.6759 -0.00000
654 3.6787 -0.00000
655 3.6820 -0.00000
656 3.6838 -0.00000
657 3.6882 -0.00000
658 3.7092 -0.00000
659 3.7101 -0.00000
660 3.7155 -0.00000
661 3.7188 -0.00000
662 3.7935 -0.00000
663 3.7997 -0.00000
664 3.8021 -0.00000
665 3.8104 -0.00000
666 3.9013 -0.00000
667 3.9086 -0.00000
668 4.0268 -0.00000
669 4.0522 -0.00000
670 4.0553 -0.00000
671 4.0582 -0.00000
672 4.0623 -0.00000
673 4.0840 -0.00000
674 4.0850 -0.00000
675 4.0881 -0.00000
676 4.0924 -0.00000
677 4.1288 -0.00000
678 4.1319 -0.00000
679 4.1454 -0.00000
680 4.1515 -0.00000
681 4.1522 -0.00000
682 4.1550 -0.00000
683 4.1605 -0.00000
684 4.1783 -0.00000
685 4.2210 -0.00000
686 4.2225 -0.00000
687 4.2336 -0.00000
688 4.2341 -0.00000
689 4.3787 -0.00000
690 4.3809 -0.00000
691 4.3824 -0.00000
692 4.3841 -0.00000
693 4.3865 -0.00000
694 4.4042 -0.00000
695 4.4113 -0.00000
696 4.4135 -0.00000
697 4.4245 -0.00000
698 4.4276 -0.00000
699 4.4403 -0.00000
700 4.4563 -0.00000
701 4.4814 -0.00000
702 4.4872 -0.00000
703 4.5078 -0.00000
704 4.5110 -0.00000
705 4.5120 -0.00000
706 4.5137 -0.00000
707 4.5159 -0.00000
708 4.5183 -0.00000
709 4.5527 -0.00000
710 4.5614 -0.00000
711 4.5705 -0.00000
712 4.5737 -0.00000
713 4.5817 -0.00000
714 4.6093 -0.00000
715 4.6155 -0.00000
716 4.6210 -0.00000
717 4.7433 -0.00000
718 4.7471 -0.00000
719 4.7664 -0.00000
720 4.7691 -0.00000
721 4.8204 -0.00000
722 4.8355 -0.00000
723 4.8434 -0.00000
724 4.8446 -0.00000
725 4.8461 -0.00000
726 4.8494 -0.00000
727 4.8572 -0.00000
728 4.9259 -0.00000
729 4.9600 -0.00000
730 4.9634 -0.00000
731 4.9671 -0.00000
732 4.9710 -0.00000
733 4.9756 -0.00000
734 4.9880 -0.00000
735 4.9886 -0.00000
736 4.9930 -0.00000
737 5.0061 -0.00000
738 5.0083 -0.00000
739 5.0108 -0.00000
740 5.0132 -0.00000
741 5.0169 -0.00000
742 5.0223 -0.00000
743 5.0657 -0.00000
744 5.0697 -0.00000
745 5.0923 -0.00000
746 5.0950 -0.00000
747 5.1065 -0.00000
748 5.1098 -0.00000
749 5.1436 -0.00000
750 5.1474 -0.00000
751 5.1511 -0.00000
752 5.1621 -0.00000
753 5.1758 -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
18.931 26.414 -0.000 0.000 0.000 -0.000 0.001 0.000
26.414 36.862 -0.000 0.001 0.000 -0.000 0.001 0.000
-0.000 -0.000 4.255 0.000 -0.000 7.934 0.000 -0.000
0.000 0.001 0.000 4.256 0.000 0.000 7.934 0.000
0.000 0.000 -0.000 0.000 4.255 -0.000 0.000 7.933
-0.000 -0.000 7.934 0.000 -0.000 14.801 0.000 -0.000
0.001 0.001 0.000 7.934 0.000 0.000 14.801 0.000
0.000 0.000 -0.000 0.000 7.933 -0.000 0.000 14.800
total augmentation occupancy for first ion, spin component: 1
5.524 -2.060 -0.001 0.001 0.003 -0.000 0.001 -0.001
-2.060 0.880 0.003 -0.006 -0.001 -0.000 0.001 0.000
-0.001 0.003 2.903 -0.003 -0.000 -0.649 0.000 0.000
0.001 -0.006 -0.003 2.892 0.001 0.000 -0.648 -0.000
0.003 -0.001 -0.000 0.001 2.934 0.000 -0.000 -0.653
-0.000 -0.000 -0.649 0.000 0.000 0.153 0.000 -0.000
0.001 0.001 0.000 -0.648 -0.000 0.000 0.153 0.000
-0.001 0.000 0.000 -0.000 -0.653 -0.000 0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 517.66239 517.66239 517.66239
Ewald 55482.28792-75107.38930 56502.45470 -358.41832 391.08139 -69.95869
Hartree 68885.82121-56244.99626 68188.04222 -317.30724 330.80372 -9.02768
E(xc) -4348.64238 -4356.43508 -4343.31138 -0.10491 0.12699 -0.48837
Local ************116324.58356************ 673.36576 -724.03789 63.72784
n-local 5880.18793 5859.31026 5893.65282 0.26987 0.44568 1.36702
augment -770.40216 -741.74734 -767.85514 0.32807 -0.18688 0.98750
Kinetic 13536.56289 13730.44484 13275.73607 4.42436 2.87176 16.70580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.5375574 -18.5669341 -80.6281166 2.5575802 1.1047628 3.3134137
in kB 1.6717035 -4.1178338 -17.8819608 0.5672283 0.2450178 0.7348595
external PRESSURE = -6.7760304 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.863E+00 0.393E+02 0.107E+01 -.872E+00 -.392E+02 -.120E+01 -.397E-02 -.789E-01 0.132E+00 0.547E-05 0.746E-04 0.800E-05
0.136E+01 -.706E+01 0.118E+01 -.135E+01 0.705E+01 -.104E+01 -.205E-02 0.756E-02 -.132E+00 -.121E-04 0.293E-04 -.103E-04
0.122E+01 0.398E+02 0.161E+01 -.122E+01 -.398E+02 -.151E+01 -.318E-02 -.443E-01 -.120E+00 0.885E-05 0.255E-04 0.351E-05
0.172E+01 -.643E+01 -.909E-01 -.172E+01 0.641E+01 -.217E-01 0.709E-02 0.308E-01 0.116E+00 -.142E-04 0.808E-05 0.137E-05
0.171E+02 -.158E+03 -.359E+02 -.164E+02 0.156E+03 0.375E+02 -.716E+00 0.161E+01 -.161E+01 -.866E-05 -.140E-03 0.142E-04
0.484E+01 0.181E+03 0.535E+02 -.483E+01 -.180E+03 -.549E+02 -.109E-01 -.139E+01 0.134E+01 -.443E-04 -.167E-03 -.573E-04
0.210E+02 -.125E+03 0.663E+02 -.212E+02 0.125E+03 -.670E+02 0.196E+00 -.413E+00 0.677E+00 0.524E-04 -.243E-03 -.161E-03
0.521E+01 0.180E+03 -.518E+02 -.520E+01 -.179E+03 0.532E+02 -.456E-02 -.139E+01 -.134E+01 -.475E-04 -.865E-04 0.165E-04
0.149E+01 0.126E+03 0.396E+01 -.147E+01 -.126E+03 -.449E+01 -.232E-01 0.309E+00 0.537E+00 0.736E-05 0.103E-04 0.200E-04
0.511E+01 -.990E+02 0.313E+01 -.518E+01 0.997E+02 -.240E+01 0.662E-01 -.718E+00 -.728E+00 -.283E-04 -.135E-03 0.200E-04
0.198E+01 0.123E+03 0.419E+00 -.195E+01 -.124E+03 0.113E+00 -.373E-01 0.343E+00 -.529E+00 0.124E-04 0.872E-04 0.244E-04
0.618E+01 -.995E+02 0.297E+01 -.615E+01 0.997E+02 -.353E+01 -.315E-01 -.216E+00 0.566E+00 -.363E-04 -.147E-03 0.859E-05
0.265E+01 -.535E+02 0.275E+01 -.270E+01 0.534E+02 -.283E+01 0.250E-01 0.389E-01 0.863E-01 -.199E-04 -.485E-04 -.319E-04
0.805E+00 0.849E+02 0.879E+00 -.811E+00 -.848E+02 -.853E+00 0.106E-01 -.611E-01 -.467E-01 0.239E-04 0.681E-04 0.267E-04
0.439E+01 -.494E+02 0.383E+01 -.435E+01 0.493E+02 -.391E+01 -.138E-01 0.249E+00 0.103E+00 -.283E-04 -.435E-04 -.240E-04
0.972E+00 0.849E+02 -.190E+00 -.982E+00 -.848E+02 0.176E+00 0.153E-01 -.728E-01 0.362E-01 0.356E-04 0.633E-04 -.171E-05
0.108E+01 0.399E+02 -.746E-01 -.108E+01 -.399E+02 -.434E-01 -.275E-02 -.652E-01 0.116E+00 0.650E-05 -.115E-04 0.336E-06
0.173E+01 -.462E+01 0.127E+01 -.174E+01 0.460E+01 -.114E+01 0.506E-02 0.354E-01 -.121E+00 -.522E-05 -.385E-04 -.151E-04
0.145E+01 0.404E+02 -.598E+00 -.146E+01 -.403E+02 0.717E+00 0.236E-02 -.570E-01 -.123E+00 0.643E-05 -.124E-04 -.306E-05
0.230E+01 -.390E+01 0.197E+01 -.232E+01 0.387E+01 -.208E+01 0.184E-01 0.629E-01 0.125E+00 -.118E-04 -.258E-04 -.188E-04
0.275E+02 -.139E+03 -.524E+02 -.274E+02 0.138E+03 0.535E+02 -.143E+00 0.111E+01 -.105E+01 0.161E-03 -.496E-08 0.904E-04
0.633E+01 0.175E+03 0.538E+02 -.632E+01 -.173E+03 -.551E+02 -.141E-01 -.140E+01 0.134E+01 -.956E-04 0.224E-03 0.103E-04
0.347E+02 -.122E+03 0.355E+02 -.346E+02 0.121E+03 -.370E+02 -.921E-01 0.143E+01 0.152E+01 0.154E-03 0.265E-03 0.757E-04
0.625E+01 0.173E+03 -.470E+02 -.625E+01 -.172E+03 0.483E+02 -.463E-02 -.140E+01 -.132E+01 -.965E-04 0.319E-03 -.625E-04
0.215E+01 0.123E+03 0.214E+01 -.212E+01 -.123E+03 -.267E+01 -.307E-01 0.324E+00 0.536E+00 -.896E-05 0.892E-04 -.267E-05
-.109E+02 -.699E+02 0.660E+01 0.108E+02 0.703E+02 -.597E+01 0.598E-02 -.393E+00 -.637E+00 -.789E-05 0.353E-04 0.203E-04
0.237E+01 0.121E+03 -.316E+01 -.235E+01 -.122E+03 0.370E+01 -.244E-01 0.350E+00 -.540E+00 -.821E-05 0.115E-03 -.106E-04
0.107E+02 -.851E+02 0.103E+02 -.108E+02 0.855E+02 -.107E+02 0.844E-01 -.394E+00 0.433E+00 -.987E-06 -.104E-03 -.191E-04
0.404E+01 -.488E+02 0.912E-01 -.404E+01 0.487E+02 -.124E+00 0.127E-01 0.736E-01 0.216E-01 0.735E-05 -.600E-04 -.967E-05
0.103E+01 0.841E+02 0.915E+00 -.104E+01 -.840E+02 -.893E+00 0.657E-02 -.627E-01 -.415E-01 0.894E-05 0.221E-04 0.254E-04
0.596E+01 -.450E+02 -.198E+01 -.596E+01 0.449E+02 0.199E+01 0.146E-04 0.630E-01 -.302E-01 -.644E-05 -.367E-04 0.260E-04
0.119E+01 0.841E+02 0.121E+01 -.120E+01 -.840E+02 -.123E+01 0.115E-01 -.720E-01 0.429E-01 0.191E-04 0.298E-04 0.352E-04
0.932E+00 0.392E+02 -.135E+01 -.930E+00 -.392E+02 0.124E+01 -.329E-02 -.569E-01 0.124E+00 0.120E-04 0.722E-04 -.974E-05
0.166E+01 -.595E+01 -.208E+01 -.166E+01 0.593E+01 0.220E+01 0.694E-02 0.323E-01 -.130E+00 -.938E-07 -.884E-05 0.250E-04
0.112E+01 0.394E+02 -.683E+00 -.112E+01 -.394E+02 0.801E+00 -.144E-01 -.615E-01 -.130E+00 0.148E-04 0.691E-04 -.443E-05
0.257E+01 -.350E+01 -.223E+01 -.257E+01 0.348E+01 0.211E+01 -.377E-02 0.268E-01 0.132E+00 -.679E-05 -.395E-04 0.198E-04
0.127E+02 -.165E+03 -.636E+02 -.127E+02 0.163E+03 0.649E+02 -.267E-01 0.142E+01 -.133E+01 0.258E-04 -.724E-04 -.628E-04
0.598E+01 0.178E+03 0.471E+02 -.598E+01 -.176E+03 -.484E+02 -.982E-04 -.139E+01 0.133E+01 -.830E-04 0.825E-05 0.495E-04
0.137E+02 -.163E+03 0.437E+02 -.137E+02 0.162E+03 -.450E+02 -.231E-02 0.134E+01 0.127E+01 -.951E-05 -.110E-03 -.731E-04
0.678E+01 0.172E+03 -.557E+02 -.677E+01 -.171E+03 0.571E+02 -.115E-01 -.140E+01 -.133E+01 -.100E-03 0.219E-03 0.248E-04
0.177E+01 0.125E+03 0.491E-01 -.174E+01 -.126E+03 -.580E+00 -.370E-01 0.335E+00 0.531E+00 0.899E-05 -.101E-05 -.368E-04
-.847E+01 -.829E+02 -.162E+02 0.831E+01 0.830E+02 0.167E+02 0.161E+00 -.168E+00 -.575E+00 -.168E-04 -.120E-04 -.123E-04
0.174E+01 0.125E+03 -.343E+01 -.172E+01 -.125E+03 0.396E+01 -.313E-01 0.325E+00 -.530E+00 0.206E-04 0.111E-04 -.234E-05
0.124E+02 -.840E+02 -.780E+01 -.124E+02 0.845E+02 0.723E+01 -.231E-01 -.417E+00 0.590E+00 0.289E-04 0.383E-04 -.184E-04
0.298E+01 -.542E+02 -.353E+01 -.295E+01 0.542E+02 0.351E+01 -.297E-01 0.328E-01 0.482E-01 -.140E-04 -.659E-04 0.343E-04
0.991E+00 0.845E+02 -.130E+01 -.100E+01 -.844E+02 0.132E+01 0.146E-01 -.753E-01 -.412E-01 0.190E-04 0.444E-04 -.413E-04
0.345E+01 -.529E+02 -.173E+01 -.345E+01 0.530E+02 0.180E+01 -.237E-01 -.109E+00 -.146E+00 -.268E-04 -.762E-04 0.136E-04
0.124E+01 0.840E+02 -.147E+01 -.125E+01 -.839E+02 0.146E+01 0.367E-02 -.738E-01 0.402E-01 0.208E-04 0.370E-04 -.326E-04
0.735E+00 0.400E+02 0.127E+01 -.733E+00 -.399E+02 -.140E+01 -.113E-01 -.741E-01 0.126E+00 0.113E-04 0.283E-04 0.334E-05
0.113E+01 -.518E+01 0.142E+01 -.114E+01 0.519E+01 -.127E+01 0.752E-02 -.255E-02 -.145E+00 -.104E-04 -.197E-04 -.128E-04
-.979E-01 0.405E+02 0.185E+01 0.919E-01 -.405E+02 -.173E+01 -.189E-04 -.592E-01 -.131E+00 0.260E-05 -.428E-05 0.451E-05
-.199E+00 -.528E+01 -.225E+00 0.186E+00 0.524E+01 0.115E+00 0.216E-01 0.400E-01 0.111E+00 -.709E-06 -.253E-04 -.113E-05
0.109E+02 -.140E+03 -.242E+02 -.113E+02 0.139E+03 0.258E+02 0.431E+00 0.160E+01 -.159E+01 0.164E-04 -.385E-04 0.150E-03
0.414E+01 0.178E+03 0.540E+02 -.413E+01 -.177E+03 -.553E+02 -.982E-02 -.138E+01 0.133E+01 -.255E-04 0.620E-04 -.937E-04
-.451E+01 -.118E+03 0.868E+02 0.437E+01 0.117E+03 -.881E+02 0.205E+00 0.125E+01 0.127E+01 0.252E-04 0.219E-03 0.129E-03
0.200E+01 0.179E+03 -.517E+02 -.199E+01 -.177E+03 0.530E+02 -.326E-02 -.139E+01 -.134E+01 0.812E-05 0.483E-04 0.411E-04
0.113E+01 0.124E+03 0.429E+01 -.111E+01 -.124E+03 -.483E+01 -.290E-01 0.310E+00 0.535E+00 0.178E-04 0.743E-04 0.482E-06
0.428E+01 -.921E+02 0.525E+01 -.421E+01 0.927E+02 -.453E+01 -.517E-01 -.671E+00 -.707E+00 -.265E-04 -.120E-03 0.257E-04
0.953E-02 0.122E+03 0.615E+00 0.199E-01 -.123E+03 -.779E-01 -.354E-01 0.341E+00 -.531E+00 0.847E-05 0.133E-03 0.636E-05
-.797E+00 -.951E+02 0.211E+01 0.720E+00 0.954E+02 -.266E+01 0.902E-01 -.275E+00 0.545E+00 0.664E-05 -.122E-03 -.102E-04
0.250E+01 -.488E+02 0.421E+01 -.254E+01 0.487E+02 -.427E+01 0.154E-01 0.477E-01 0.498E-01 -.261E-04 -.663E-04 -.179E-04
0.594E+00 0.846E+02 0.950E+00 -.602E+00 -.846E+02 -.924E+00 0.115E-01 -.617E-01 -.474E-01 0.246E-04 0.499E-04 0.184E-04
-.248E+00 -.448E+02 0.620E+01 0.221E+00 0.447E+02 -.616E+01 0.125E-02 0.387E-01 -.490E-01 -.701E-05 -.665E-04 -.221E-04
-.166E+00 0.848E+02 -.184E+00 0.156E+00 -.847E+02 0.169E+00 0.158E-01 -.726E-01 0.371E-01 -.105E-05 0.490E-04 0.218E-05
0.998E+00 0.410E+02 0.494E-01 -.993E+00 -.410E+02 -.117E+00 -.767E-02 -.220E-01 0.836E-01 0.247E-05 -.349E-04 0.263E-05
0.194E+01 -.146E+01 0.164E+01 -.193E+01 0.137E+01 -.160E+01 -.485E-02 0.117E+00 -.647E-01 -.101E-04 -.596E-04 -.960E-05
-.745E-01 0.414E+02 -.633E+00 0.852E-01 -.413E+02 0.783E+00 -.109E-01 -.847E-01 -.144E+00 -.313E-05 -.340E-04 -.330E-05
0.218E-01 -.148E+01 0.250E+01 -.778E-02 0.146E+01 -.263E+01 -.851E-02 0.323E-01 0.139E+00 -.179E-05 -.620E-04 -.223E-04
0.370E+02 -.770E+02 -.515E+02 -.365E+02 0.764E+02 0.538E+02 -.585E+00 0.524E+00 -.221E+01 0.249E-04 0.117E-03 0.322E-03
0.476E+01 0.168E+03 0.548E+02 -.474E+01 -.167E+03 -.562E+02 -.162E-01 -.138E+01 0.132E+01 -.641E-04 0.503E-03 -.145E-05
0.157E+01 -.786E+02 0.284E+02 -.218E+01 0.769E+02 -.299E+02 0.647E+00 0.173E+01 0.155E+01 -.314E-04 0.333E-03 0.556E-04
0.163E+01 0.170E+03 -.467E+02 -.162E+01 -.169E+03 0.480E+02 -.472E-02 -.140E+01 -.132E+01 0.197E-04 0.491E-03 -.898E-04
0.137E+01 0.120E+03 0.222E+01 -.134E+01 -.121E+03 -.275E+01 -.356E-01 0.341E+00 0.530E+00 -.567E-05 0.175E-03 -.148E-05
0.125E+02 -.695E+02 0.477E+01 -.124E+02 0.696E+02 -.479E+01 -.491E-01 -.448E-01 0.872E-02 -.157E-05 -.646E-05 0.353E-04
-.322E+00 0.120E+03 -.333E+01 0.351E+00 -.121E+03 0.387E+01 -.273E-01 0.343E+00 -.542E+00 0.814E-08 0.182E-03 -.113E-04
-.687E+00 -.699E+02 0.151E+02 0.694E+00 0.703E+02 -.157E+02 0.163E-01 -.402E+00 0.557E+00 0.580E-05 0.666E-05 0.584E-05
0.467E+01 -.403E+02 0.138E+01 -.471E+01 0.401E+02 -.117E+01 0.251E-01 0.374E+00 -.216E+00 -.178E-04 -.343E-04 0.474E-06
0.749E+00 0.836E+02 0.105E+01 -.757E+00 -.835E+02 -.104E+01 0.398E-02 -.424E-01 -.298E-01 0.144E-04 0.273E-04 0.117E-04
0.367E+00 -.380E+02 -.194E+01 -.339E+00 0.379E+02 0.207E+01 -.197E-01 -.123E-01 -.145E+00 -.783E-05 -.228E-04 0.295E-04
-.155E+00 0.839E+02 0.130E+01 0.155E+00 -.838E+02 -.133E+01 0.444E-02 -.772E-01 0.465E-01 0.420E-05 0.285E-04 0.228E-04
0.780E+00 0.401E+02 -.162E+01 -.783E+00 -.400E+02 0.151E+01 0.630E-03 -.573E-01 0.126E+00 0.719E-05 0.311E-04 -.691E-05
0.171E+01 -.301E+01 -.278E+01 -.170E+01 0.299E+01 0.289E+01 0.449E-02 0.372E-01 -.123E+00 -.866E-05 -.362E-04 0.212E-04
-.118E+00 0.400E+02 -.831E+00 0.120E+00 -.399E+02 0.946E+00 -.133E-01 -.606E-01 -.128E+00 -.342E-05 0.372E-04 -.108E-05
0.885E-02 -.774E+00 -.266E+01 -.129E-01 0.781E+00 0.249E+01 0.126E-02 -.934E-02 0.155E+00 -.625E-05 -.571E-04 0.235E-04
0.144E+02 -.148E+03 -.755E+02 -.144E+02 0.147E+03 0.768E+02 -.208E-02 0.141E+01 -.138E+01 0.220E-04 0.498E-05 -.176E-03
0.405E+01 0.172E+03 0.457E+02 -.405E+01 -.171E+03 -.470E+02 -.117E-02 -.139E+01 0.132E+01 -.687E-04 0.266E-03 0.100E-03
0.230E+01 -.155E+03 0.375E+02 -.227E+01 0.153E+03 -.388E+02 -.314E-01 0.135E+01 0.125E+01 0.308E-04 -.594E-04 -.115E-03
0.992E+00 0.170E+03 -.562E+02 -.973E+00 -.168E+03 0.576E+02 -.168E-01 -.140E+01 -.132E+01 -.774E-06 0.422E-03 0.457E-04
0.111E+01 0.124E+03 -.376E+00 -.108E+01 -.124E+03 -.156E+00 -.359E-01 0.336E+00 0.525E+00 0.837E-05 0.817E-04 -.123E-04
0.850E+01 -.839E+02 -.157E+02 -.843E+01 0.841E+02 0.163E+02 -.587E-01 -.206E+00 -.565E+00 0.451E-05 0.189E-05 -.405E-04
-.142E+00 0.124E+03 -.347E+01 0.159E+00 -.125E+03 0.400E+01 -.268E-01 0.325E+00 -.529E+00 -.134E-05 0.550E-04 0.143E-04
0.101E+01 -.679E+02 -.124E+02 -.889E+00 0.687E+02 0.116E+02 -.140E+00 -.758E+00 0.814E+00 -.998E-05 0.944E-04 -.198E-04
0.302E+01 -.488E+02 -.558E+01 -.306E+01 0.489E+02 0.552E+01 0.156E-01 -.792E-01 0.129E+00 -.146E-04 -.625E-04 0.966E-05
0.665E+00 0.841E+02 -.151E+01 -.670E+00 -.841E+02 0.153E+01 0.104E-01 -.775E-01 -.393E-01 0.142E-04 0.433E-04 -.289E-04
-.201E+00 -.502E+02 -.300E+01 0.190E+00 0.502E+02 0.306E+01 0.141E-01 -.616E-01 -.129E+00 0.662E-06 -.824E-04 -.342E-06
-.242E+00 0.840E+02 -.159E+01 0.234E+00 -.839E+02 0.156E+01 0.360E-02 -.873E-01 0.469E-01 -.480E-05 0.378E-04 -.239E-04
-.889E+00 0.400E+02 0.133E+01 0.890E+00 -.399E+02 -.144E+01 -.109E-01 -.590E-01 0.116E+00 -.677E-05 0.262E-04 0.837E-05
-.140E+01 -.552E+01 0.141E+01 0.140E+01 0.549E+01 -.130E+01 0.510E-02 0.450E-01 -.108E+00 0.119E-04 -.214E-04 -.126E-04
-.123E+01 0.399E+02 0.169E+01 0.123E+01 -.399E+02 -.157E+01 -.425E-02 -.565E-01 -.130E+00 -.861E-05 0.195E-04 0.107E-04
-.173E+01 -.673E+01 -.212E+00 0.174E+01 0.673E+01 0.842E-01 0.512E-02 0.190E-01 0.131E+00 0.162E-04 0.144E-04 0.400E-05
-.100E+02 -.146E+03 -.275E+02 0.994E+01 0.145E+03 0.289E+02 0.914E-01 0.141E+01 -.135E+01 -.425E-06 0.783E-04 0.117E-03
0.435E+00 0.179E+03 0.542E+02 -.424E+00 -.177E+03 -.555E+02 -.111E-01 -.138E+01 0.134E+01 0.397E-04 0.395E-04 -.820E-04
-.167E+02 -.145E+03 0.724E+02 0.167E+02 0.143E+03 -.739E+02 -.308E-01 0.153E+01 0.149E+01 -.567E-04 0.125E-03 0.100E-03
0.381E-01 0.181E+03 -.513E+02 -.327E-01 -.180E+03 0.526E+02 -.393E-02 -.139E+01 -.134E+01 0.492E-04 -.150E-03 0.382E-05
-.102E+01 0.124E+03 0.426E+01 0.104E+01 -.125E+03 -.479E+01 -.251E-01 0.314E+00 0.534E+00 -.721E-05 0.587E-04 0.557E-05
-.500E+01 -.950E+02 0.414E+01 0.503E+01 0.953E+02 -.359E+01 -.256E-01 -.323E+00 -.549E+00 0.293E-04 -.106E-03 0.620E-08
-.137E+01 0.124E+03 0.225E+00 0.140E+01 -.124E+03 0.314E+00 -.371E-01 0.341E+00 -.534E+00 -.967E-05 0.693E-04 0.322E-04
-.558E+01 -.999E+02 0.168E+01 0.565E+01 0.100E+03 -.223E+01 -.599E-01 -.367E+00 0.552E+00 0.329E-04 -.126E-03 -.136E-04
-.301E+01 -.494E+02 0.468E+01 0.302E+01 0.494E+02 -.471E+01 -.152E-01 0.332E-01 0.579E-01 0.210E-04 -.777E-04 -.246E-04
-.797E+00 0.847E+02 0.968E+00 0.788E+00 -.847E+02 -.952E+00 0.120E-01 -.534E-01 -.412E-01 -.245E-04 0.468E-04 0.242E-04
-.437E+01 -.497E+02 0.517E+01 0.436E+01 0.497E+02 -.514E+01 0.141E-02 0.468E-01 -.524E-01 0.308E-04 -.677E-04 -.395E-04
-.970E+00 0.851E+02 -.123E+00 0.961E+00 -.850E+02 0.107E+00 0.139E-01 -.740E-01 0.373E-01 -.355E-04 0.582E-04 0.224E-05
-.111E+01 0.413E+02 -.276E-01 0.111E+01 -.412E+02 -.938E-01 -.413E-02 -.690E-01 0.116E+00 -.529E-05 -.398E-04 -.513E-05
-.190E+01 -.106E+01 0.179E+01 0.190E+01 0.104E+01 -.165E+01 -.362E-02 0.301E-01 -.130E+00 0.650E-05 -.704E-04 -.131E-04
-.147E+01 0.407E+02 -.628E+00 0.147E+01 -.406E+02 0.750E+00 -.194E-02 -.653E-01 -.127E+00 -.765E-05 -.169E-04 -.910E-05
-.239E+01 -.368E+01 0.218E+01 0.238E+01 0.365E+01 -.230E+01 0.344E-02 0.426E-01 0.128E+00 0.116E-04 -.477E-04 -.283E-04
-.317E+02 -.874E+02 -.466E+02 0.316E+02 0.864E+02 0.479E+02 -.514E-01 0.110E+01 -.138E+01 -.849E-04 0.278E-03 0.622E-04
-.111E+01 0.170E+03 0.539E+02 0.112E+01 -.169E+03 -.553E+02 -.174E-01 -.140E+01 0.133E+01 0.999E-04 0.458E-03 -.751E-05
-.328E+02 -.126E+03 0.406E+02 0.327E+02 0.125E+03 -.421E+02 0.118E+00 0.147E+01 0.142E+01 -.156E-03 0.158E-03 -.221E-05
-.135E+01 0.175E+03 -.480E+02 0.135E+01 -.173E+03 0.493E+02 -.874E-03 -.140E+01 -.132E+01 0.101E-03 0.238E-03 -.794E-04
-.153E+01 0.121E+03 0.203E+01 0.156E+01 -.121E+03 -.257E+01 -.296E-01 0.326E+00 0.539E+00 0.118E-04 0.170E-03 -.116E-04
0.895E+01 -.888E+02 0.179E+01 -.883E+01 0.892E+02 -.130E+01 -.123E+00 -.416E+00 -.488E+00 0.252E-04 -.856E-04 -.234E-05
-.173E+01 0.123E+03 -.326E+01 0.175E+01 -.123E+03 0.379E+01 -.250E-01 0.344E+00 -.537E+00 0.968E-05 0.111E-03 -.180E-04
-.110E+02 -.853E+02 0.112E+02 0.110E+02 0.857E+02 -.117E+02 0.314E-01 -.347E+00 0.526E+00 -.113E-04 -.196E-04 -.196E-04
-.458E+01 -.395E+02 0.447E+00 0.457E+01 0.395E+02 -.522E+00 0.163E-02 0.116E-01 0.724E-01 0.463E-05 -.383E-04 -.160E-05
-.103E+01 0.839E+02 0.997E+00 0.102E+01 -.838E+02 -.967E+00 0.461E-02 -.682E-01 -.486E-01 -.855E-05 0.233E-04 0.816E-05
-.603E+01 -.448E+02 -.200E+01 0.603E+01 0.448E+02 0.204E+01 -.216E-02 0.172E-01 -.718E-01 0.393E-05 -.534E-04 0.287E-04
-.118E+01 0.844E+02 0.112E+01 0.117E+01 -.843E+02 -.114E+01 0.114E-01 -.740E-01 0.427E-01 -.182E-04 0.248E-04 0.263E-04
-.947E+00 0.402E+02 -.165E+01 0.944E+00 -.401E+02 0.153E+01 0.440E-03 -.579E-01 0.126E+00 -.132E-04 0.321E-04 -.293E-05
-.177E+01 -.286E+01 -.286E+01 0.177E+01 0.284E+01 0.298E+01 0.159E-01 0.302E-01 -.129E+00 0.273E-05 -.314E-04 0.250E-04
-.112E+01 0.395E+02 -.710E+00 0.112E+01 -.394E+02 0.825E+00 -.106E-01 -.574E-01 -.126E+00 -.140E-04 0.714E-04 0.100E-05
-.261E+01 -.335E+01 -.229E+01 0.261E+01 0.332E+01 0.218E+01 -.425E-02 0.411E-01 0.114E+00 0.687E-05 -.401E-04 0.216E-04
-.887E+01 -.146E+03 -.780E+02 0.900E+01 0.145E+03 0.793E+02 -.143E+00 0.126E+01 -.129E+01 -.992E-05 0.105E-04 -.962E-04
-.104E+01 0.175E+03 0.464E+02 0.104E+01 -.173E+03 -.477E+02 0.512E-02 -.139E+01 0.133E+01 0.796E-04 0.268E-03 0.965E-04
-.103E+02 -.163E+03 0.410E+02 0.102E+02 0.162E+03 -.424E+02 0.136E+00 0.146E+01 0.137E+01 0.961E-05 -.377E-04 -.630E-04
-.141E+01 0.175E+03 -.553E+02 0.142E+01 -.174E+03 0.567E+02 -.113E-01 -.140E+01 -.133E+01 0.125E-03 0.228E-03 0.719E-04
-.116E+01 0.124E+03 -.150E+00 0.119E+01 -.125E+03 -.385E+00 -.363E-01 0.334E+00 0.534E+00 -.899E-05 0.735E-04 -.955E-05
0.701E+01 -.965E+02 -.100E+02 -.701E+01 0.968E+02 0.106E+02 0.428E-02 -.329E+00 -.555E+00 0.309E-04 -.831E-04 0.155E-04
-.121E+01 0.126E+03 -.313E+01 0.123E+01 -.126E+03 0.366E+01 -.293E-01 0.325E+00 -.528E+00 -.189E-04 -.156E-05 0.465E-05
-.124E+02 -.844E+02 -.721E+01 0.125E+02 0.847E+02 0.667E+01 -.106E+00 -.288E+00 0.531E+00 -.318E-04 -.567E-05 0.139E-04
-.299E+01 -.485E+02 -.610E+01 0.301E+01 0.486E+02 0.602E+01 0.149E-01 -.162E+00 0.173E+00 0.166E-04 -.534E-04 0.137E-04
-.983E+00 0.845E+02 -.147E+01 0.976E+00 -.844E+02 0.149E+01 0.123E-01 -.755E-01 -.414E-01 -.196E-04 0.407E-04 -.297E-04
-.364E+01 -.536E+02 -.251E+01 0.356E+01 0.536E+02 0.252E+01 0.551E-01 0.397E-01 -.320E-01 0.255E-04 -.643E-04 0.203E-04
-.124E+01 0.845E+02 -.145E+01 0.123E+01 -.844E+02 0.144E+01 0.572E-02 -.782E-01 0.422E-01 -.188E-04 0.301E-04 -.372E-04
-.711E+00 0.393E+02 0.112E+01 0.714E+00 -.392E+02 -.124E+01 -.110E-01 -.652E-01 0.119E+00 -.955E-05 0.753E-04 0.117E-04
-.110E+01 -.740E+01 0.118E+01 0.109E+01 0.737E+01 -.107E+01 0.149E-01 0.375E-01 -.110E+00 0.110E-04 0.323E-04 -.681E-05
0.101E+00 0.393E+02 0.148E+01 -.101E+00 -.393E+02 -.136E+01 -.382E-02 -.626E-01 -.130E+00 -.316E-05 0.516E-04 0.124E-04
0.207E+00 -.784E+01 -.542E-01 -.204E+00 0.781E+01 -.539E-01 0.571E-02 0.412E-01 0.112E+00 -.159E-05 0.462E-04 0.653E-05
-.621E+01 -.163E+03 -.385E+02 0.631E+01 0.162E+03 0.399E+02 -.101E+00 0.139E+01 -.138E+01 -.314E-04 -.803E-04 0.134E-04
0.110E+01 0.182E+03 0.537E+02 -.109E+01 -.181E+03 -.550E+02 -.120E-01 -.138E+01 0.134E+01 0.209E-04 -.207E-03 -.391E-04
0.714E+01 -.160E+03 0.637E+02 -.708E+01 0.159E+03 -.650E+02 -.581E-01 0.139E+01 0.132E+01 -.934E-05 -.103E-03 -.218E-04
0.320E+01 0.183E+03 -.514E+02 -.320E+01 -.181E+03 0.528E+02 -.433E-02 -.139E+01 -.134E+01 -.224E-04 -.275E-03 -.114E-04
-.662E+00 0.126E+03 0.393E+01 0.679E+00 -.126E+03 -.446E+01 -.279E-01 0.313E+00 0.532E+00 -.187E-04 -.506E-05 0.257E-04
-.357E+01 -.102E+03 0.195E+01 0.355E+01 0.103E+03 -.142E+01 0.206E-01 -.309E+00 -.518E+00 0.251E-04 -.137E-03 -.577E-06
0.588E+00 0.125E+03 0.462E-02 -.555E+00 -.125E+03 0.530E+00 -.372E-01 0.335E+00 -.529E+00 -.110E-04 0.262E-04 0.490E-04
0.168E+01 -.104E+03 0.276E+01 -.149E+01 0.105E+03 -.325E+01 -.195E+00 -.201E+00 0.488E+00 -.396E-05 -.153E-03 0.352E-05
-.226E+01 -.541E+02 0.324E+01 0.226E+01 0.541E+02 -.328E+01 -.485E-02 0.197E-01 0.587E-01 0.249E-04 -.624E-04 -.421E-04
-.575E+00 0.850E+02 0.897E+00 0.567E+00 -.850E+02 -.878E+00 0.119E-01 -.569E-01 -.436E-01 -.243E-04 0.640E-04 0.341E-04
0.361E+00 -.532E+02 0.380E+01 -.357E+00 0.531E+02 -.374E+01 -.343E-02 0.492E-03 -.802E-01 0.436E-05 -.584E-04 -.497E-04
0.169E+00 0.852E+02 -.127E+00 -.178E+00 -.851E+02 0.114E+00 0.150E-01 -.705E-01 0.358E-01 0.904E-06 0.722E-04 -.266E-05
-.969E+00 0.401E+02 -.888E-01 0.964E+00 -.401E+02 -.245E-01 -.925E-03 -.631E-01 0.111E+00 -.355E-05 -.150E-04 -.673E-05
-.176E+01 -.449E+01 0.130E+01 0.176E+01 0.446E+01 -.118E+01 -.418E-02 0.371E-01 -.118E+00 0.899E-05 -.502E-04 -.198E-04
0.940E-01 0.397E+02 -.570E+00 -.971E-01 -.397E+02 0.686E+00 -.118E-02 -.585E-01 -.122E+00 0.403E-05 0.131E-05 -.893E-05
0.519E-01 -.570E+01 0.164E+01 -.560E-01 0.569E+01 -.178E+01 0.692E-02 0.270E-01 0.142E+00 0.174E-05 -.189E-04 -.296E-04
-.172E+02 -.147E+03 -.519E+02 0.173E+02 0.145E+03 0.532E+02 -.458E-01 0.141E+01 -.126E+01 -.142E-03 0.355E-04 -.266E-04
0.352E+00 0.176E+03 0.531E+02 -.337E+00 -.175E+03 -.544E+02 -.173E-01 -.140E+01 0.134E+01 0.598E-04 0.207E-03 -.340E-04
0.391E+01 -.155E+03 0.442E+02 -.383E+01 0.154E+03 -.456E+02 -.803E-01 0.141E+01 0.138E+01 0.467E-04 -.361E-04 0.585E-04
0.321E+01 0.178E+03 -.483E+02 -.321E+01 -.176E+03 0.496E+02 -.578E-02 -.140E+01 -.132E+01 -.326E-04 0.104E-03 -.216E-04
-.785E+00 0.124E+03 0.195E+01 0.811E+00 -.124E+03 -.248E+01 -.323E-01 0.322E+00 0.533E+00 0.271E-05 0.772E-04 -.124E-04
-.786E+01 -.901E+02 0.222E+01 0.793E+01 0.904E+02 -.167E+01 -.768E-01 -.359E+00 -.551E+00 -.171E-04 -.645E-04 -.243E-04
0.859E+00 0.124E+03 -.311E+01 -.835E+00 -.124E+03 0.364E+01 -.237E-01 0.345E+00 -.534E+00 -.982E-06 0.509E-04 -.175E-04
0.979E+00 -.949E+02 0.731E+01 -.940E+00 0.953E+02 -.791E+01 -.206E-01 -.362E+00 0.594E+00 0.754E-05 -.118E-03 -.578E-04
-.403E+01 -.488E+02 -.969E-01 0.402E+01 0.487E+02 0.566E-01 0.186E-02 0.310E-01 0.541E-01 0.585E-05 -.768E-04 -.571E-05
-.740E+00 0.844E+02 0.851E+00 0.734E+00 -.843E+02 -.828E+00 0.327E-02 -.665E-01 -.427E-01 -.149E-04 0.173E-04 0.168E-04
0.968E-01 -.508E+02 -.169E+01 -.940E-01 0.508E+02 0.172E+01 -.278E-02 0.171E-01 -.680E-01 0.945E-05 -.782E-04 0.205E-04
0.184E+00 0.845E+02 0.101E+01 -.193E+00 -.844E+02 -.104E+01 0.114E-01 -.818E-01 0.479E-01 -.504E-05 0.296E-04 0.367E-04
-.767E+00 0.393E+02 -.138E+01 0.767E+00 -.393E+02 0.126E+01 -.138E-02 -.579E-01 0.128E+00 -.583E-05 0.709E-04 -.960E-05
-.161E+01 -.590E+01 -.216E+01 0.159E+01 0.589E+01 0.228E+01 0.138E-01 0.225E-01 -.136E+00 0.690E-05 -.988E-05 0.285E-04
0.124E+00 0.390E+02 -.570E+00 -.125E+00 -.389E+02 0.683E+00 -.116E-01 -.560E-01 -.126E+00 0.221E-05 0.103E-03 -.284E-05
0.498E-01 -.576E+01 -.193E+01 -.468E-01 0.572E+01 0.183E+01 -.378E-02 0.431E-01 0.119E+00 0.505E-05 -.315E-04 0.245E-04
-.731E+01 -.165E+03 -.639E+02 0.745E+01 0.164E+03 0.652E+02 -.134E+00 0.145E+01 -.134E+01 -.527E-04 -.486E-04 0.562E-05
0.819E+00 0.179E+03 0.476E+02 -.818E+00 -.178E+03 -.489E+02 0.210E-02 -.139E+01 0.133E+01 0.612E-04 -.723E-04 0.702E-04
0.265E+01 -.170E+03 0.462E+02 -.273E+01 0.169E+03 -.476E+02 0.780E-01 0.138E+01 0.137E+01 -.383E-04 -.162E-03 -.527E-04
0.398E+01 0.178E+03 -.548E+02 -.397E+01 -.177E+03 0.561E+02 -.147E-01 -.141E+01 -.133E+01 -.207E-04 0.137E-04 0.491E-04
-.515E+00 0.126E+03 0.266E+00 0.545E+00 -.126E+03 -.797E+00 -.363E-01 0.334E+00 0.524E+00 -.802E-05 -.101E-04 -.382E-04
-.691E+01 -.965E+02 -.100E+02 0.688E+01 0.969E+02 0.106E+02 0.376E-01 -.342E+00 -.539E+00 -.186E-04 -.839E-04 0.462E-04
0.601E+00 0.127E+03 -.309E+01 -.584E+00 -.127E+03 0.362E+01 -.263E-01 0.326E+00 -.529E+00 -.141E-05 -.438E-04 -.108E-04
0.621E+00 -.963E+02 -.438E+01 -.575E+00 0.966E+02 0.381E+01 -.585E-01 -.308E+00 0.572E+00 0.133E-04 -.912E-04 0.335E-04
-.263E+01 -.544E+02 -.380E+01 0.268E+01 0.543E+02 0.380E+01 -.452E-01 0.484E-01 0.262E-01 0.115E-04 -.586E-04 0.408E-04
-.652E+00 0.849E+02 -.125E+01 0.642E+00 -.848E+02 0.127E+01 0.149E-01 -.777E-01 -.392E-01 -.135E-04 0.417E-04 -.388E-04
0.217E+00 -.559E+02 -.117E+01 -.271E+00 0.559E+02 0.124E+01 0.523E-02 -.108E+00 -.155E+00 0.107E-05 -.591E-04 0.355E-04
0.253E+00 0.846E+02 -.134E+01 -.259E+00 -.845E+02 0.132E+01 0.331E-02 -.786E-01 0.387E-01 0.263E-05 0.300E-04 -.450E-04
-.198E+02 -.290E+03 -.203E+01 0.190E+02 0.286E+03 0.251E+01 -.855E+00 0.884E+01 0.420E+00 -.254E-03 -.641E-03 0.673E-04
-.211E+02 0.560E+03 0.557E+02 0.453E+02 -.581E+03 -.622E+02 -.242E+02 0.208E+02 0.645E+01 -.235E-03 -.371E-03 -.329E-03
-.204E+02 0.558E+03 -.538E+02 0.446E+02 -.579E+03 0.602E+02 -.242E+02 0.208E+02 -.645E+01 -.259E-03 -.314E-03 0.199E-03
-.158E+02 0.545E+03 0.499E+02 0.400E+02 -.566E+03 -.564E+02 -.242E+02 0.208E+02 0.648E+01 -.409E-03 0.578E-03 0.951E-04
-.181E+02 0.548E+03 -.357E+02 0.422E+02 -.568E+03 0.422E+02 -.241E+02 0.208E+02 -.641E+01 -.356E-03 0.552E-03 -.444E-03
-.188E+02 0.557E+03 0.381E+02 0.430E+02 -.578E+03 -.446E+02 -.242E+02 0.208E+02 0.647E+01 -.324E-03 -.294E-03 0.281E-03
-.148E+02 0.535E+03 -.541E+02 0.390E+02 -.556E+03 0.605E+02 -.242E+02 0.208E+02 -.645E+01 -.415E-03 0.816E-03 0.180E-03
-.228E+02 0.552E+03 0.583E+02 0.470E+02 -.573E+03 -.647E+02 -.242E+02 0.208E+02 0.645E+01 -.160E-03 0.213E-03 -.444E-03
-.288E+02 0.555E+03 -.538E+02 0.530E+02 -.576E+03 0.603E+02 -.242E+02 0.208E+02 -.644E+01 0.101E-04 -.448E-06 0.264E-03
-.214E+02 0.526E+03 0.514E+02 0.457E+02 -.547E+03 -.578E+02 -.242E+02 0.208E+02 0.643E+01 -.310E-03 0.140E-02 0.108E-03
-.282E+02 0.541E+03 -.342E+02 0.523E+02 -.561E+03 0.406E+02 -.242E+02 0.207E+02 -.641E+01 0.452E-04 0.970E-03 -.519E-03
-.233E+02 0.547E+03 0.341E+02 0.475E+02 -.567E+03 -.406E+02 -.242E+02 0.208E+02 0.648E+01 -.238E-03 0.411E-03 0.443E-03
-.319E+02 0.528E+03 -.555E+02 0.561E+02 -.549E+03 0.620E+02 -.242E+02 0.208E+02 -.646E+01 -.595E-04 0.138E-02 0.167E-03
-.331E+01 -.552E+03 -.215E+02 0.273E+02 0.572E+03 0.281E+02 -.240E+02 -.205E+02 -.659E+01 -.358E-04 0.109E-03 0.897E-04
0.448E+02 -.470E+03 0.104E+03 -.239E+02 0.496E+03 -.117E+03 -.209E+02 -.256E+02 0.128E+02 0.247E-03 0.542E-03 0.161E-03
0.343E+02 -.492E+03 -.355E+02 -.913E+01 0.513E+03 0.422E+02 -.252E+02 -.210E+02 -.673E+01 0.360E-03 0.244E-03 0.120E-03
0.436E+02 -.482E+03 -.116E+02 -.199E+02 0.503E+03 0.517E+01 -.237E+02 -.208E+02 0.637E+01 0.461E-03 0.784E-03 -.275E-03
0.394E+01 -.544E+03 -.834E+02 0.199E+02 0.565E+03 0.901E+02 -.238E+02 -.210E+02 -.667E+01 0.252E-03 0.721E-04 -.207E-03
-.520E+01 -.555E+03 0.498E+02 0.288E+02 0.576E+03 -.562E+02 -.237E+02 -.212E+02 0.638E+01 -.174E-03 -.118E-03 0.280E-04
-.128E+02 -.529E+03 -.133E+01 0.370E+02 0.550E+03 0.781E+01 -.242E+02 -.202E+02 -.648E+01 -.103E-03 0.479E-04 0.462E-03
-.499E+02 -.395E+03 0.153E+03 0.738E+02 0.416E+03 -.159E+03 -.241E+02 -.209E+02 0.614E+01 0.115E-03 0.934E-03 0.165E-03
0.854E+02 -.270E+03 0.244E+02 -.859E+02 0.260E+03 -.501E+02 0.482E+00 0.944E+01 0.257E+02 0.105E-03 0.109E-02 0.409E-03
-.180E+02 -.378E+03 -.521E+02 0.419E+02 0.398E+03 0.462E+02 -.240E+02 -.198E+02 0.592E+01 -.430E-04 0.917E-03 -.243E-03
0.125E+02 -.497E+03 -.126E+03 0.112E+02 0.518E+03 0.132E+03 -.237E+02 -.210E+02 -.669E+01 0.708E-04 0.594E-03 -.630E-03
-.297E+02 -.543E+03 0.442E+02 0.534E+02 0.564E+03 -.504E+02 -.238E+02 -.210E+02 0.625E+01 0.120E-03 -.206E-03 -.147E-03
-.323E+02 0.553E+03 0.581E+02 0.564E+02 -.574E+03 -.645E+02 -.242E+02 0.208E+02 0.643E+01 0.203E-03 0.123E-03 -.403E-03
-.329E+02 0.562E+03 -.513E+02 0.571E+02 -.583E+03 0.577E+02 -.242E+02 0.208E+02 -.645E+01 0.230E-03 -.559E-03 0.121E-03
-.374E+02 0.533E+03 0.489E+02 0.617E+02 -.554E+03 -.553E+02 -.242E+02 0.207E+02 0.645E+01 0.315E-03 0.134E-02 0.235E-04
-.351E+02 0.550E+03 -.378E+02 0.592E+02 -.571E+03 0.442E+02 -.241E+02 0.207E+02 -.641E+01 0.283E-03 0.326E-03 -.398E-03
-.343E+02 0.551E+03 0.367E+02 0.585E+02 -.572E+03 -.431E+02 -.242E+02 0.208E+02 0.646E+01 0.281E-03 0.290E-03 0.477E-03
-.375E+02 0.546E+03 -.545E+02 0.618E+02 -.566E+03 0.609E+02 -.242E+02 0.208E+02 -.646E+01 0.451E-03 0.684E-03 0.180E-03
-.307E+02 0.562E+03 0.555E+02 0.548E+02 -.582E+03 -.619E+02 -.242E+02 0.208E+02 0.644E+01 0.793E-04 -.463E-03 -.272E-03
-.249E+02 0.565E+03 -.512E+02 0.491E+02 -.586E+03 0.576E+02 -.242E+02 0.208E+02 -.644E+01 -.159E-03 -.873E-03 0.617E-04
-.321E+02 0.550E+03 0.481E+02 0.563E+02 -.571E+03 -.546E+02 -.242E+02 0.208E+02 0.649E+01 0.233E-03 0.382E-03 0.397E-04
-.249E+02 0.557E+03 -.394E+02 0.491E+02 -.578E+03 0.458E+02 -.241E+02 0.208E+02 -.644E+01 -.135E-03 -.684E-04 -.293E-03
-.299E+02 0.561E+03 0.402E+02 0.541E+02 -.582E+03 -.466E+02 -.242E+02 0.208E+02 0.647E+01 0.156E-03 -.602E-03 0.305E-03
-.226E+02 0.553E+03 -.530E+02 0.468E+02 -.573E+03 0.595E+02 -.242E+02 0.208E+02 -.647E+01 -.138E-03 0.937E-04 0.179E-03
-.486E+02 -.535E+03 -.882E+01 0.727E+02 0.556E+03 0.153E+02 -.241E+02 -.207E+02 -.652E+01 0.336E-04 0.104E-03 0.377E-03
-.912E+02 -.485E+03 0.941E+02 0.118E+03 0.503E+03 -.101E+03 -.262E+02 -.184E+02 0.682E+01 -.195E-03 0.574E-03 0.586E-04
-.113E+03 -.368E+03 0.160E+02 0.134E+03 0.384E+03 -.206E+02 -.241E+02 -.150E+02 0.332E+01 -.143E-03 0.894E-03 0.112E-03
-.108E+03 -.485E+03 0.242E+01 0.131E+03 0.506E+03 -.923E+01 -.236E+02 -.211E+02 0.681E+01 -.432E-03 0.643E-03 -.791E-04
-.695E+02 -.486E+03 -.133E+03 0.931E+02 0.507E+03 0.139E+03 -.235E+02 -.214E+02 -.620E+01 -.145E-03 0.625E-03 -.373E-03
-.483E+02 -.555E+03 0.450E+02 0.724E+02 0.576E+03 -.515E+02 -.241E+02 -.209E+02 0.652E+01 0.384E-04 0.905E-04 -.940E-04
-.419E+02 -.557E+03 -.280E+02 0.661E+02 0.578E+03 0.345E+02 -.242E+02 -.208E+02 -.647E+01 -.862E-04 0.456E-04 -.715E-04
-.155E+02 -.534E+03 0.686E+02 0.404E+02 0.554E+03 -.751E+02 -.249E+02 -.206E+02 0.643E+01 -.744E-04 -.167E-03 0.541E-06
-.701E+02 -.519E+03 -.352E+02 0.943E+02 0.540E+03 0.415E+02 -.242E+02 -.210E+02 -.634E+01 -.560E-03 0.293E-04 -.559E-04
-.200E+02 -.541E+03 0.232E+02 0.441E+02 0.562E+03 -.297E+02 -.241E+02 -.209E+02 0.646E+01 0.706E-04 -.168E-03 0.853E-04
-.549E+02 -.547E+03 -.798E+02 0.791E+02 0.568E+03 0.864E+02 -.242E+02 -.209E+02 -.657E+01 -.345E-03 0.246E-03 0.350E-04
-.224E+02 -.567E+03 0.494E+02 0.462E+02 0.588E+03 -.562E+02 -.238E+02 -.211E+02 0.677E+01 -.202E-03 0.131E-03 0.348E-04
0.119E+03 -.264E+03 0.220E+02 -.129E+03 0.240E+03 -.952E+01 0.838E+01 0.212E+02 -.142E+02 0.271E-05 -.461E-04 0.328E-03
-.134E+02 -.242E+03 -.103E+03 -.283E+01 0.209E+03 0.108E+03 0.143E+02 0.315E+02 -.457E+01 -.231E-03 0.116E-05 0.970E-04
-.383E+02 -.523E+03 0.116E+03 0.255E+02 0.555E+03 -.115E+03 0.906E+01 -.300E+02 0.219E+01 -.336E-03 -.716E-03 0.156E-03
0.387E+02 -.463E+03 0.810E+01 -.329E+02 0.485E+03 -.277E+02 -.348E+01 -.222E+02 0.184E+02 -.144E-03 -.117E-02 0.125E-03
0.418E+02 0.952E+02 -.301E+02 -.472E+02 -.960E+02 0.349E+02 0.536E+01 0.741E+00 -.477E+01 0.371E-06 0.593E-04 -.624E-04
0.439E+02 0.968E+02 0.309E+02 -.492E+02 -.976E+02 -.357E+02 0.536E+01 0.741E+00 0.478E+01 -.710E-04 -.653E-04 0.272E-04
0.412E+02 0.921E+02 -.325E+02 -.466E+02 -.929E+02 0.373E+02 0.538E+01 0.758E+00 -.478E+01 0.758E-04 0.231E-03 -.158E-04
0.440E+02 0.958E+02 0.340E+02 -.494E+02 -.966E+02 -.388E+02 0.537E+01 0.744E+00 0.477E+01 -.549E-04 0.240E-04 -.770E-04
0.418E+02 0.957E+02 -.340E+02 -.471E+02 -.965E+02 0.388E+02 0.537E+01 0.743E+00 -.477E+01 0.222E-04 0.233E-04 0.850E-04
0.449E+02 0.932E+02 0.318E+02 -.503E+02 -.940E+02 -.365E+02 0.536E+01 0.739E+00 0.478E+01 -.316E-04 0.117E-03 0.622E-04
0.436E+02 0.956E+02 -.302E+02 -.489E+02 -.963E+02 0.350E+02 0.536E+01 0.742E+00 -.477E+01 -.681E-04 0.457E-04 -.624E-04
0.426E+02 0.958E+02 0.307E+02 -.479E+02 -.965E+02 -.354E+02 0.536E+01 0.740E+00 0.478E+01 -.422E-04 0.125E-04 0.366E-04
0.442E+02 0.915E+02 -.322E+02 -.496E+02 -.923E+02 0.370E+02 0.537E+01 0.746E+00 -.478E+01 -.360E-04 0.195E-03 0.574E-05
0.429E+02 0.944E+02 0.345E+02 -.483E+02 -.952E+02 -.392E+02 0.537E+01 0.749E+00 0.476E+01 -.596E-05 0.109E-03 -.946E-04
0.436E+02 0.955E+02 -.342E+02 -.490E+02 -.963E+02 0.390E+02 0.537E+01 0.741E+00 -.477E+01 -.291E-04 0.113E-04 0.556E-04
0.425E+02 0.912E+02 0.316E+02 -.478E+02 -.919E+02 -.364E+02 0.537E+01 0.744E+00 0.478E+01 0.158E-04 0.231E-03 0.607E-04
0.399E+02 -.936E+02 0.369E+02 -.453E+02 0.943E+02 -.417E+02 0.534E+01 -.718E+00 0.478E+01 0.157E-04 0.113E-04 0.446E-04
0.442E+02 -.764E+02 -.438E+02 -.483E+02 0.768E+02 0.503E+02 0.410E+01 -.438E+00 -.647E+01 -.115E-03 0.111E-03 0.294E-03
0.517E+02 -.885E+02 -.404E+02 -.570E+02 0.892E+02 0.452E+02 0.535E+01 -.690E+00 -.474E+01 0.103E-03 0.761E-04 -.719E-04
0.352E+02 -.762E+02 0.141E+02 -.404E+02 0.767E+02 -.188E+02 0.519E+01 -.553E+00 0.465E+01 -.847E-04 0.128E-03 -.120E-03
0.453E+02 -.961E+02 -.298E+02 -.506E+02 0.968E+02 0.345E+02 0.529E+01 -.675E+00 -.473E+01 -.109E-04 0.228E-04 0.989E-05
0.459E+02 -.953E+02 0.367E+02 -.513E+02 0.961E+02 -.414E+02 0.540E+01 -.819E+00 0.470E+01 -.670E-04 0.188E-04 0.892E-05
0.465E+02 -.569E+02 -.122E+02 -.521E+02 0.573E+02 0.168E+02 0.545E+01 -.476E+00 -.467E+01 0.577E-04 0.149E-03 -.295E-04
0.481E+02 -.750E+02 -.478E+02 -.535E+02 0.758E+02 0.524E+02 0.542E+01 -.827E+00 -.458E+01 0.749E-05 0.140E-03 -.757E-04
0.508E+02 -.850E+02 0.195E+02 -.561E+02 0.857E+02 -.242E+02 0.531E+01 -.712E+00 0.476E+01 -.102E-04 0.112E-03 -.130E-03
0.421E+02 -.938E+02 -.290E+02 -.474E+02 0.944E+02 0.337E+02 0.528E+01 -.681E+00 -.470E+01 0.271E-04 -.814E-05 -.106E-06
0.918E+02 -.343E+02 -.737E+01 -.975E+02 0.327E+02 0.536E+01 0.524E+01 0.143E+01 0.186E+01 0.308E-04 -.125E-03 0.322E-04
0.318E+02 -.623E+02 0.179E+02 -.334E+02 0.665E+02 -.217E+02 0.154E+01 -.408E+01 0.355E+01 -.793E-04 -.258E-03 0.692E-04
0.434E+02 0.971E+02 -.308E+02 -.487E+02 -.979E+02 0.355E+02 0.536E+01 0.742E+00 -.477E+01 -.372E-04 -.528E-04 -.587E-04
0.414E+02 0.969E+02 0.312E+02 -.468E+02 -.976E+02 -.360E+02 0.536E+01 0.740E+00 0.478E+01 0.480E-04 -.566E-04 0.463E-04
0.443E+02 0.950E+02 -.324E+02 -.497E+02 -.957E+02 0.372E+02 0.537E+01 0.743E+00 -.478E+01 -.340E-04 0.631E-04 0.712E-05
0.413E+02 0.954E+02 0.340E+02 -.467E+02 -.961E+02 -.388E+02 0.537E+01 0.746E+00 0.476E+01 0.733E-04 0.438E-04 -.561E-04
0.437E+02 0.973E+02 -.335E+02 -.491E+02 -.980E+02 0.383E+02 0.537E+01 0.744E+00 -.477E+01 -.594E-04 -.104E-03 0.538E-04
0.407E+02 0.937E+02 0.315E+02 -.460E+02 -.945E+02 -.362E+02 0.537E+01 0.743E+00 0.478E+01 0.611E-04 0.153E-03 0.489E-05
0.415E+02 0.968E+02 -.307E+02 -.469E+02 -.975E+02 0.354E+02 0.536E+01 0.737E+00 -.477E+01 0.355E-04 -.392E-04 -.608E-04
0.427E+02 0.979E+02 0.314E+02 -.480E+02 -.986E+02 -.362E+02 0.536E+01 0.742E+00 0.478E+01 -.145E-04 -.147E-03 0.169E-04
0.413E+02 0.951E+02 -.326E+02 -.467E+02 -.958E+02 0.374E+02 0.537E+01 0.745E+00 -.478E+01 0.418E-04 0.766E-04 0.345E-04
0.425E+02 0.969E+02 0.336E+02 -.478E+02 -.976E+02 -.384E+02 0.537E+01 0.742E+00 0.477E+01 -.209E-04 -.434E-04 -.713E-04
0.419E+02 0.974E+02 -.334E+02 -.473E+02 -.981E+02 0.382E+02 0.537E+01 0.746E+00 -.477E+01 0.462E-04 -.104E-03 0.423E-04
0.428E+02 0.957E+02 0.317E+02 -.481E+02 -.965E+02 -.365E+02 0.537E+01 0.740E+00 0.478E+01 0.857E-05 0.279E-04 0.308E-04
0.447E+02 -.977E+02 0.343E+02 -.501E+02 0.985E+02 -.391E+02 0.537E+01 -.795E+00 0.473E+01 -.265E-04 0.413E-04 -.568E-05
0.356E+02 -.842E+02 -.259E+02 -.428E+02 0.854E+02 0.317E+02 0.623E+01 -.124E+01 -.523E+01 -.352E-04 0.107E-03 0.601E-05
0.496E+02 -.891E+02 0.386E+02 -.549E+02 0.899E+02 -.437E+02 0.525E+01 -.734E+00 0.507E+01 0.274E-04 0.268E-04 -.147E-04
0.286E+02 -.803E+02 -.442E+02 -.339E+02 0.809E+02 0.490E+02 0.525E+01 -.582E+00 -.485E+01 -.613E-04 0.121E-03 -.220E-04
0.464E+02 -.942E+02 0.268E+02 -.518E+02 0.949E+02 -.316E+02 0.533E+01 -.712E+00 0.478E+01 0.402E-04 0.163E-04 -.140E-04
0.389E+02 -.954E+02 -.307E+02 -.443E+02 0.961E+02 0.354E+02 0.536E+01 -.723E+00 -.477E+01 0.121E-04 0.199E-04 0.338E-05
0.395E+02 -.966E+02 0.346E+02 -.449E+02 0.973E+02 -.394E+02 0.537E+01 -.723E+00 0.477E+01 0.571E-05 0.303E-04 0.231E-05
0.413E+02 -.928E+02 -.304E+02 -.467E+02 0.935E+02 0.353E+02 0.537E+01 -.768E+00 -.487E+01 -.125E-04 -.113E-04 -.219E-04
0.265E+02 -.750E+02 0.241E+02 -.269E+02 0.749E+02 -.249E+02 0.366E+01 -.132E+01 0.204E+01 -.202E-04 0.144E-03 0.905E-05
0.412E+02 -.941E+02 -.368E+02 -.466E+02 0.948E+02 0.415E+02 0.540E+01 -.695E+00 -.477E+01 0.173E-04 0.464E-05 -.237E-04
0.344E+02 -.923E+02 0.258E+02 -.398E+02 0.931E+02 -.306E+02 0.534E+01 -.721E+00 0.480E+01 -.849E-04 0.745E-04 -.161E-04
0.420E+02 -.977E+02 -.313E+02 -.474E+02 0.984E+02 0.362E+02 0.534E+01 -.712E+00 -.481E+01 -.613E-04 0.460E-04 0.354E-04
-.775E+02 -.275E+02 -.158E+02 0.848E+02 0.188E+02 0.160E+02 -.457E+01 0.573E+01 0.185E-01 -.301E-04 0.819E-04 0.121E-04
-.759E+02 -.112E+03 0.893E+01 0.809E+02 0.119E+03 -.142E+02 -.317E+01 -.497E+01 0.383E+01 0.974E-05 -.527E-04 0.482E-04
-.665E+02 -.819E+02 -.627E+02 0.742E+02 0.839E+02 0.671E+02 -.528E+01 -.146E+01 -.347E+01 0.323E-04 0.311E-04 0.134E-04
0.175E+02 -.402E+02 -.748E+02 -.225E+02 0.326E+02 0.804E+02 0.317E+01 0.482E+01 -.387E+01 -.345E-05 0.540E-04 -.272E-04
0.156E+02 -.110E+03 -.469E+02 -.222E+02 0.119E+03 0.471E+02 0.409E+01 -.589E+01 -.142E+00 0.296E-04 -.714E-04 0.397E-04
-.614E+02 -.182E+02 -.762E+01 0.650E+02 0.120E+02 0.117E+02 -.221E+01 0.467E+01 -.363E+01 -.134E-04 -.384E-04 0.396E-04
0.161E+01 -.367E+02 0.939E+02 -.511E+01 0.327E+02 -.102E+03 0.225E+01 0.242E+01 0.587E+01 -.513E-04 -.427E-04 -.389E-04
-.722E+02 -.384E+02 0.543E+02 0.794E+02 0.346E+02 -.594E+02 -.490E+01 0.243E+01 0.377E+01 0.674E-05 -.664E-04 -.687E-04
-.620E+02 -.775E+02 -.363E+02 0.658E+02 0.814E+02 0.442E+02 -.242E+01 -.234E+01 -.572E+01 0.146E-04 -.105E-03 0.739E-04
-.443E+01 -.890E+02 0.591E+02 0.128E+01 0.951E+02 -.635E+02 0.212E+01 -.467E+01 0.358E+01 -.239E-04 -.830E-04 -.111E-03
0.143E+02 -.139E+02 -.747E+02 -.127E+02 0.966E+01 0.785E+02 -.169E+01 0.405E+01 -.355E+01 -.791E-05 -.765E-04 0.385E-05
0.527E+02 -.276E+02 -.661E+02 -.567E+02 0.276E+02 0.708E+02 0.369E+01 -.422E-03 -.425E+01 -.522E-04 -.185E-03 0.821E-04
-.423E+02 -.478E+02 -.495E+02 0.478E+02 0.494E+02 0.517E+02 -.511E+01 -.136E+01 -.207E+01 -.112E-04 -.258E-03 0.947E-04
-.149E+02 -.980E+02 0.850E+02 0.192E+02 0.102E+03 -.889E+02 -.360E+01 -.343E+01 0.353E+01 0.173E-04 -.285E-04 -.191E-04
0.295E+02 -.337E+02 0.695E+02 -.310E+02 0.279E+02 -.731E+02 0.138E+01 0.501E+01 0.332E+01 0.575E-04 0.997E-04 0.284E-04
0.580E+02 -.769E+02 0.663E+02 -.609E+02 0.782E+02 -.710E+02 0.272E+01 -.123E+01 0.462E+01 0.347E-04 0.424E-05 -.678E-04
0.353E+02 -.107E+03 -.243E+01 -.340E+02 0.113E+03 0.565E+01 -.120E+01 -.502E+01 -.293E+01 0.697E-05 -.105E-03 -.184E-04
0.780E+02 -.434E+02 -.229E+02 -.822E+02 0.397E+02 0.268E+02 0.355E+01 0.321E+01 -.344E+01 0.695E-04 -.152E-05 0.308E-04
0.234E+02 -.105E+03 -.252E+02 -.233E+02 0.112E+03 0.268E+02 0.400E-01 -.692E+01 -.166E+01 0.330E-04 0.472E-03 0.109E-03
0.326E+02 -.868E+02 0.365E+02 -.379E+02 0.875E+02 -.413E+02 0.535E+01 -.658E+00 0.480E+01 -.709E-04 0.400E-04 0.115E-04
-.214E+03 -.289E+03 -.112E+03 0.220E+03 0.292E+03 0.118E+03 -.662E+01 -.169E+01 -.340E+01 -.747E-04 -.258E-05 0.400E-04
-.764E+02 -.298E+03 -.204E+03 0.772E+02 0.298E+03 0.202E+03 0.642E+00 -.134E+00 -.541E+00 0.648E-04 0.212E-04 0.799E-04
-.155E+03 -.171E+03 0.164E+03 0.161E+03 0.167E+03 -.168E+03 -.563E+01 0.275E+01 0.399E+01 0.110E-04 -.490E-03 -.140E-03
-.175E+03 -.270E+03 0.115E+03 0.175E+03 0.271E+03 -.115E+03 0.315E+00 -.181E+00 -.153E+00 -.251E-04 -.378E-03 -.120E-03
0.167E+03 -.161E+03 -.158E+03 -.171E+03 0.161E+03 0.163E+03 0.439E+01 0.460E-01 -.507E+01 -.157E-03 -.708E-03 0.262E-03
0.737E+02 -.191E+03 -.133E+03 -.734E+02 0.191E+03 0.132E+03 -.351E+00 -.112E+00 0.467E+00 -.159E-03 -.993E-03 0.250E-03
0.977E+02 -.270E+03 0.222E+03 -.101E+03 0.272E+03 -.228E+03 0.407E+01 -.187E+01 0.639E+01 0.353E-03 -.874E-04 0.323E-03
0.212E+03 -.301E+03 0.820E+02 -.213E+03 0.302E+03 -.815E+02 0.168E+00 -.541E+00 -.902E+00 0.115E-03 -.109E-03 -.188E-04
-----------------------------------------------------------------------------------------------
0.863E+03 -.288E+02 -.394E+02 -.426E-12 -.148E-11 0.711E-12 -.864E+03 0.287E+02 0.394E+02 -.287E-02 0.136E-01 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.45185 10.46523 4.42012 -0.011891 -0.013394 -0.002082
15.45185 12.39869 3.05295 0.008375 0.002770 0.013305
1.91759 10.46523 5.78729 -0.001548 -0.017151 -0.016930
1.91759 12.39869 1.68579 0.005556 0.012374 0.003719
0.00404 18.22358 4.37121 0.006223 -0.001932 -0.003898
0.01211 4.61069 3.06181 0.000826 0.001554 0.000875
1.93363 18.26400 5.73982 0.000129 -0.013389 -0.004624
1.94555 4.61095 1.67470 0.002615 0.001872 -0.004461
15.45304 6.59050 4.40442 -0.008564 0.003597 0.002551
15.44325 16.25453 3.04538 -0.002495 -0.008392 0.004982
1.91913 6.59270 5.79778 -0.004479 -0.003068 0.003627
1.91508 16.26656 1.66483 0.000741 0.000179 -0.001238
15.45185 14.33216 4.42012 -0.024155 -0.042833 0.002272
15.45185 8.53176 3.05295 0.005550 0.012797 -0.021044
1.91759 14.33216 5.78729 0.025921 0.123091 0.027390
1.91759 8.53176 1.68579 0.005730 0.012663 0.022067
15.45185 10.46523 9.88879 -0.002970 -0.016229 -0.002037
15.45185 12.39869 8.52162 0.000337 0.011726 0.002661
1.91759 10.46523 11.25596 -0.004895 -0.012322 -0.003989
1.91759 12.39869 7.15446 -0.002815 0.023904 0.014639
0.04588 18.25388 9.87795 -0.008643 0.009049 -0.007123
0.01634 4.61302 8.52876 -0.000140 -0.000210 0.007871
1.96403 18.24984 11.28197 -0.013585 0.014840 0.010990
1.94958 4.61415 7.14179 -0.000706 0.003032 0.004521
15.45241 6.59036 9.87395 -0.002093 0.003359 0.001320
7.71774 16.27351 8.53466 -0.001523 -0.005584 0.002645
1.91791 6.59108 11.26831 0.002939 0.007256 -0.004179
1.92650 16.30094 7.13125 0.002477 0.004191 -0.005204
15.45185 14.33216 9.88879 0.005818 0.019092 -0.011229
15.45185 8.53176 8.52162 -0.003832 0.011211 -0.019966
1.91759 14.33216 11.25596 0.000604 -0.030121 -0.021360
1.91759 8.53176 7.15446 0.002762 0.015517 0.023092
15.45185 10.46523 15.35746 -0.000539 -0.011540 0.011523
15.45185 12.39869 13.99029 0.004684 0.012697 -0.008552
1.91759 10.46523 0.31862 -0.012443 -0.012268 -0.011966
1.91759 12.39869 12.62313 0.000457 0.013628 0.014397
0.01450 18.24473 15.34511 0.003595 0.007837 -0.000428
0.01546 4.61352 13.99845 0.005088 -0.000932 -0.000574
1.94704 18.24691 0.32625 -0.002167 0.003479 -0.002517
1.94945 4.61283 12.61178 0.002573 0.005389 -0.005523
15.45284 6.59064 15.34437 -0.005687 0.009889 -0.000501
7.73627 16.26392 14.01490 0.002844 0.007620 -0.007707
1.91825 6.59097 0.33227 -0.008514 -0.001986 0.001699
1.92779 16.26804 12.61400 0.002508 0.000820 0.010274
15.45185 14.33216 15.35746 0.001927 -0.034925 0.033483
15.45185 8.53176 13.99029 0.005097 0.008992 -0.020152
1.91759 14.33216 0.31862 -0.015349 -0.064903 -0.077799
1.91759 8.53176 12.62313 -0.002390 0.008972 0.025954
3.85106 10.46523 4.42012 -0.008035 -0.014046 -0.002439
3.85106 12.39869 3.05295 0.004910 0.010995 0.007543
5.78452 10.46523 5.78729 -0.005142 -0.018437 -0.009464
5.78452 12.39869 1.68579 0.010357 0.008463 0.000759
3.87353 18.23040 4.37389 -0.009339 0.012339 -0.001702
3.87899 4.61081 3.06168 0.000802 0.001180 0.001219
5.79178 18.24033 5.77655 0.071669 -0.079641 -0.000886
5.81252 4.61096 1.67467 0.002404 0.002822 -0.004058
3.85246 6.59049 4.40451 -0.010635 0.003843 0.002020
3.85174 16.25761 3.04814 0.011734 -0.013223 0.008402
5.78610 6.59268 5.79784 -0.005085 -0.003177 0.006081
5.78835 16.26636 1.66901 0.013774 0.002525 -0.005338
3.85106 14.33216 4.42012 -0.017626 -0.049509 -0.003179
3.85106 8.53176 3.05295 0.004498 0.012230 -0.021452
5.78452 14.33216 5.78729 -0.024879 -0.009872 -0.006166
5.78452 8.53176 1.68579 0.006510 0.013331 0.022201
3.85106 10.46523 9.88879 -0.002644 -0.011276 0.016403
3.85106 12.39869 8.52162 0.004946 0.031251 -0.033426
5.78452 10.46523 11.25596 0.000664 -0.015120 0.006165
5.78452 12.39869 7.15446 0.006340 0.012109 0.000947
3.92213 18.27520 9.93652 -0.026941 -0.148534 0.121353
3.88352 4.61389 8.52896 -0.001534 0.000076 0.006123
5.83981 18.20532 11.32353 0.043932 -0.037113 0.016046
5.81658 4.61408 7.14165 -0.000468 0.004210 0.004963
3.85175 6.59084 9.87487 -0.004652 0.007222 0.002031
3.85418 16.30735 8.54456 -0.000046 0.010950 -0.008284
5.78555 6.59079 11.26842 0.002092 0.004920 -0.001388
5.78305 16.27439 7.14036 0.024528 -0.000405 0.005951
3.85106 14.33216 9.88879 -0.006577 0.183007 -0.008701
3.85106 8.53176 8.52162 -0.003279 0.014299 -0.027194
5.78452 14.33216 11.25596 0.009421 -0.098355 -0.009663
5.78452 8.53176 7.15446 0.005547 0.014635 0.019826
3.85106 10.46523 15.35746 -0.001492 -0.009881 0.012122
3.85106 12.39869 13.99029 0.014304 0.012823 -0.010358
5.78452 10.46523 0.31862 -0.010686 -0.013008 -0.012097
5.78452 12.39869 12.62313 -0.001919 -0.002538 -0.009982
3.88469 18.24460 15.35393 -0.008642 0.009496 -0.004275
3.88263 4.61401 13.99868 0.005343 -0.002259 -0.001942
5.82177 18.24546 0.32937 0.004512 0.004092 0.001181
5.81639 4.61213 12.61133 0.002679 0.001653 -0.003098
3.85203 6.59085 15.34517 -0.005635 0.010179 -0.006680
3.85655 16.26706 14.01039 0.013301 -0.002651 0.006879
5.78553 6.59102 0.33225 -0.008797 -0.002449 0.001598
5.80207 16.23977 12.64174 -0.014741 0.005579 0.002796
3.85106 14.33216 15.35746 -0.019202 -0.056612 0.074278
3.85106 8.53176 13.99029 0.006739 0.006550 -0.018881
5.78452 14.33216 0.31862 0.004103 -0.048952 -0.066437
5.78452 8.53176 12.62313 -0.003140 0.005994 0.020066
7.71799 10.46523 4.42012 -0.009098 -0.012291 0.005052
7.71799 12.39869 3.05295 0.000868 0.011092 -0.002984
9.65145 10.46523 5.78729 -0.002512 -0.016682 -0.012288
9.65145 12.39869 1.68579 0.021321 0.015218 0.003216
7.74197 18.24999 4.41124 -0.003684 0.007153 0.002020
7.74599 4.61079 3.06162 0.000477 0.001741 0.000700
9.67910 18.24472 5.79249 -0.028576 -0.060762 -0.013500
9.67951 4.61086 1.67461 0.002345 0.003801 -0.003199
7.71918 6.59050 4.40442 -0.008264 0.004771 0.004360
7.71793 16.27095 3.06721 0.007148 -0.003077 0.002829
9.65299 6.59270 5.79778 -0.003895 -0.001765 0.004704
9.65367 16.26725 1.67772 0.012237 -0.003828 0.004727
7.71799 14.33216 4.42012 -0.011984 -0.021041 0.026491
7.71799 8.53176 3.05295 0.004517 0.013984 -0.024949
9.65145 14.33216 5.78729 -0.003683 -0.008415 -0.022411
9.65145 8.53176 1.68579 0.006396 0.012735 0.021854
7.71799 10.46523 9.88879 -0.003804 -0.019363 -0.004921
7.71799 12.39869 8.52162 -0.001788 0.009528 0.007974
9.65145 10.46523 11.25596 -0.003455 -0.011127 -0.005339
9.65145 12.39869 7.15446 0.002380 0.013527 0.008107
7.74496 18.23979 9.89631 -0.144776 0.105902 -0.112613
7.75044 4.61306 8.52899 -0.001262 0.001388 0.005796
9.69403 18.24416 11.26003 -0.001392 -0.000772 0.002465
9.68354 4.61438 7.14186 -0.000977 0.004194 0.004871
7.71855 6.59036 9.87395 -0.002512 0.004369 0.000548
15.46395 16.27558 8.53217 0.000304 -0.005977 0.002489
9.65177 6.59108 11.26831 0.003502 0.004932 -0.004158
9.65254 16.27168 7.14341 0.005410 -0.011494 -0.004970
7.71799 14.33216 9.88879 -0.004637 -0.008085 -0.001835
7.71799 8.53176 8.52162 -0.003116 0.012195 -0.018403
9.65145 14.33216 11.25596 -0.005922 -0.038494 -0.035053
9.65145 8.53176 7.15446 0.002881 0.014102 0.021418
7.71799 10.46523 15.35746 -0.001156 -0.010892 0.010643
7.71799 12.39869 13.99029 0.013670 0.013486 -0.009635
9.65145 10.46523 0.31862 -0.013278 -0.013992 -0.011097
9.65145 12.39869 12.62313 0.000536 0.006357 0.010600
7.76166 18.24014 15.35868 -0.004291 -0.005174 0.006146
7.74937 4.61363 13.99830 0.005597 0.001063 -0.001642
9.69017 18.24237 0.33597 0.004951 0.000622 0.006138
9.68338 4.61238 12.61151 0.002903 0.003783 -0.001492
7.71898 6.59064 15.34437 -0.005331 0.010355 -0.001443
15.45772 16.26826 14.00129 0.003532 0.000272 0.002846
9.65211 6.59097 0.33227 -0.008811 -0.002382 0.001481
9.66033 16.26887 12.60861 -0.007426 -0.000786 -0.009890
7.71799 14.33216 15.35746 0.040413 -0.094158 0.094441
7.71799 8.53176 13.99029 0.005828 0.009332 -0.019813
9.65145 14.33216 0.31862 -0.023778 -0.044755 -0.026952
9.65145 8.53176 12.62313 -0.003499 0.009851 0.025942
11.58492 10.46523 4.42012 -0.007187 -0.011506 0.003959
11.58492 12.39869 3.05295 0.000837 0.007815 0.000068
13.51838 10.46523 5.78729 -0.002606 -0.019360 -0.009229
13.51838 12.39869 1.68579 0.010270 0.012490 0.004465
11.61773 18.24764 4.41373 0.005241 0.019673 -0.001851
11.61300 4.61084 3.06159 0.000743 0.000991 0.001294
13.56000 18.24236 5.78850 0.000716 0.010877 0.012140
13.54653 4.61091 1.67461 0.002772 0.002905 -0.003552
11.58632 6.59049 4.40451 -0.010725 0.004728 0.002865
11.58699 16.27005 3.06685 0.002230 -0.001921 0.016407
13.51996 6.59268 5.79784 -0.004139 -0.004422 0.005622
13.51245 16.26640 1.66415 0.002462 0.004217 -0.005542
11.58492 14.33216 4.42012 -0.005586 -0.029640 0.023714
11.58492 8.53176 3.05295 0.004597 0.013497 -0.024090
13.51838 14.33216 5.78729 0.001876 -0.024491 -0.021743
13.51838 8.53176 1.68579 0.006854 0.013566 0.022868
11.58492 10.46523 9.88879 -0.004427 -0.017093 -0.001922
11.58492 12.39869 8.52162 0.000764 0.010531 0.001359
13.51838 10.46523 11.25596 -0.003447 -0.012381 -0.005997
13.51838 12.39869 7.15446 0.003650 0.012912 0.002994
11.63053 18.24544 9.87583 -0.006424 -0.010570 0.010742
11.61734 4.61340 8.52934 -0.001005 0.002089 0.005838
13.56864 18.25012 11.25737 -0.001894 0.003912 -0.002824
13.55016 4.61395 7.14168 -0.001969 0.003577 0.004946
11.58561 6.59084 9.87487 -0.005582 0.001707 -0.000933
11.59076 16.26913 8.53220 -0.004608 0.000639 0.002149
13.51941 6.59079 11.26842 0.001229 0.005087 -0.003985
13.52540 16.27065 7.14147 0.018487 -0.002572 -0.003726
11.58492 14.33216 9.88879 -0.005107 -0.022489 0.013834
11.58492 8.53176 8.52162 -0.002205 0.011390 -0.019452
13.51838 14.33216 11.25596 0.000920 -0.024977 -0.035454
13.51838 8.53176 7.15446 0.003256 0.014865 0.020568
11.58492 10.46523 15.35746 -0.000783 -0.009986 0.010821
11.58492 12.39869 13.99029 0.000656 0.014825 -0.008953
13.51838 10.46523 0.31862 -0.012123 -0.013247 -0.012589
13.51838 12.39869 12.62313 0.000062 0.011207 0.013535
11.61610 18.24376 15.34265 0.002855 0.001193 0.001499
11.61636 4.61389 13.99878 0.003498 -0.000440 -0.002290
13.54638 18.24432 0.32143 -0.001554 0.004969 0.003027
13.55014 4.61209 12.61156 0.003327 0.002074 -0.003055
11.58589 6.59085 15.34517 -0.004978 0.009906 -0.007037
11.59289 16.26798 13.99867 0.011914 -0.000455 0.005910
13.51939 6.59102 0.33225 -0.008907 -0.002248 0.001422
13.52752 16.27286 12.60455 -0.011500 -0.002925 0.003514
11.58492 14.33216 15.35746 0.011236 -0.038207 0.022406
11.58492 8.53176 13.99029 0.005494 0.005954 -0.018164
13.51838 14.33216 0.31862 -0.048518 -0.061314 -0.086660
13.51838 8.53176 12.62313 -0.001857 0.008288 0.026324
5.52312 23.07737 9.55911 -1.681152 4.455248 0.902462
0.09327 3.30825 4.14130 0.001535 0.003457 -0.000719
2.02661 3.30881 0.59467 0.003089 0.004873 0.003279
0.09626 3.30959 9.60768 0.001010 0.006854 -0.002967
2.02764 3.31203 6.06147 0.002965 0.004290 0.000992
0.09421 3.30999 15.07737 0.003147 0.004603 -0.001571
2.02918 3.31056 11.53200 0.000824 0.010268 0.002652
3.96014 3.30817 4.14083 0.001657 0.003213 -0.000354
5.89345 3.30884 0.59465 0.003875 0.003735 0.002886
3.96340 3.31190 9.60890 0.002542 0.008334 -0.002853
5.89471 3.31233 6.06104 0.003014 0.001026 0.000527
3.96086 3.31031 15.07753 0.003811 0.006053 -0.001705
5.89678 3.30921 11.53277 0.002313 0.007070 0.002042
0.08064 19.53026 3.29453 0.004510 0.002182 0.003356
1.98064 19.65355 6.64854 0.026782 0.031491 0.016415
0.16223 19.55916 8.81481 0.007480 -0.002512 -0.000480
2.02766 19.55327 12.36570 0.014070 -0.009586 -0.013151
0.08901 19.55090 14.26912 0.009098 -0.005401 -0.001109
2.01909 19.55251 1.40021 0.004278 -0.000090 0.003197
3.97002 19.53621 3.29469 0.004457 0.002797 0.007681
5.82454 19.54247 6.84965 -0.108865 0.306021 0.249375
4.04394 19.56998 8.88138 -0.013234 0.290068 -0.012141
5.92930 19.49342 12.42314 -0.011290 0.012614 -0.004855
3.96057 19.55212 14.27793 0.001753 -0.008145 0.001418
5.90118 19.54886 1.40596 0.003567 0.002160 0.006143
7.82724 3.30859 4.14129 0.001492 0.002390 -0.000159
9.76041 3.30863 0.59479 0.003552 0.002499 0.001842
7.83117 3.31014 9.60791 0.002741 0.003522 -0.001562
9.76187 3.31258 6.06116 0.002823 0.001621 0.000486
7.82797 3.31050 15.07766 0.004273 0.003303 -0.001136
9.76393 3.30961 11.53250 0.001268 0.003304 0.001216
11.69419 3.30857 4.14127 0.001087 0.003550 -0.000887
13.62760 3.30889 0.59455 0.002777 0.003339 0.002158
11.69740 3.30944 9.60758 0.001188 0.004818 -0.001874
13.62816 3.31124 6.06198 0.002552 0.001620 0.000153
11.69498 3.31027 15.07759 0.003313 0.002534 -0.001207
13.63020 3.30908 11.53254 0.000394 0.005800 0.002199
7.82977 19.55238 3.33010 -0.000338 0.000494 0.000990
9.76733 19.54646 6.87203 0.809576 0.007956 -0.586371
7.78263 19.55130 8.82766 -2.768925 1.136603 -1.269812
9.76464 19.54746 12.34347 0.003871 0.017606 -0.003029
7.85221 19.54146 14.28012 -0.002627 0.009829 -0.008641
9.76595 19.54852 1.41156 0.002618 0.001672 0.005223
11.69538 19.55078 3.33364 -0.000259 -0.003362 0.003506
13.66486 19.54105 6.87006 -0.002397 -0.004051 -0.003660
11.70479 19.54528 8.79242 0.002965 0.004467 -0.004507
13.63521 19.55176 12.34142 0.000525 -0.004471 -0.000938
11.69648 19.54767 14.26434 0.002295 -0.001573 0.000482
13.61371 19.55300 1.39356 0.001713 -0.000713 0.001744
4.38213 22.22929 8.89770 -1.806104 -2.787385 -1.749229
6.26050 22.21177 10.63846 -1.889906 -2.007627 0.041879
6.52207 23.72800 8.44412 -3.826723 2.417670 2.640203
4.48557 24.29245 10.27873 2.314787 -0.275360 -1.234424
7.06981 3.23571 4.79418 0.000091 0.000843 0.000948
1.26946 3.23597 16.34778 -0.000081 -0.000832 -0.000646
7.07334 3.23525 10.25934 -0.000529 -0.000348 0.001553
1.26939 3.23882 5.40979 0.000564 -0.000317 0.000680
7.07018 3.23749 15.72959 -0.000055 -0.000410 0.000005
1.27202 3.23813 10.87914 0.000803 -0.001782 0.000647
3.20284 3.23519 4.79374 -0.000076 0.000378 0.001111
5.13632 3.23607 16.34772 -0.000878 -0.000552 -0.001144
3.20577 3.23857 10.26091 -0.000258 -0.002142 0.001308
5.13629 3.23841 5.40971 0.000388 0.000409 0.000666
3.20312 3.23752 15.72960 0.000844 -0.000979 -0.000565
5.13983 3.23620 10.87984 -0.000741 -0.001700 0.000121
7.07425 19.62253 2.67431 -0.000123 0.002372 -0.004219
1.43807 19.68032 7.47609 -0.014878 0.002283 0.003896
1.26742 19.61971 13.01697 -0.002936 0.006374 0.000619
7.09236 19.59125 13.62022 0.001078 -0.002887 -0.000370
1.26114 19.61705 2.05653 0.000562 -0.000215 -0.002664
3.20615 19.62058 2.65048 -0.003710 0.000224 -0.004389
5.05727 19.58374 7.49544 -0.166453 -0.067803 -0.127138
5.15543 19.58014 13.05678 -0.003854 0.002358 0.010699
3.20467 19.62154 13.62143 0.000740 0.005138 0.006572
5.14162 19.61486 2.06128 0.002619 -0.000673 -0.003384
2.60596 23.97589 11.03569 -0.435919 -0.187721 -0.154679
3.25619 26.37479 11.37582 -0.037501 0.158294 -0.225127
14.80354 3.23525 4.79400 -0.000057 0.000101 0.001343
9.00337 3.23585 16.34774 -0.000450 0.000312 -0.000448
14.80641 3.23659 10.25979 0.000834 -0.001169 0.000992
9.00349 3.23900 5.40967 0.000539 0.000683 0.000899
14.80416 3.23686 15.72934 0.000780 -0.000408 -0.000198
9.00673 3.23657 10.87982 -0.000447 -0.000176 -0.000367
10.93679 3.23613 4.79424 0.000574 0.000442 0.000792
12.87042 3.23591 16.34769 0.000072 -0.000173 -0.000151
10.93997 3.23622 10.25984 0.000463 -0.000049 0.000714
12.87019 3.23822 5.40996 0.000607 0.000150 0.000771
10.93719 3.23686 15.72947 0.000784 0.000325 -0.000267
12.87306 3.23648 10.87973 0.000472 -0.000503 0.000133
14.78856 19.61108 2.64549 0.000465 0.002430 -0.002059
9.02001 19.66944 7.48156 -0.956617 0.033744 0.623938
14.90046 19.63004 8.13492 0.001263 0.004246 0.000135
9.01693 19.59930 13.01084 -0.003497 -0.003202 0.000497
14.80171 19.61988 13.61255 0.000834 0.004608 0.001112
9.00802 19.61915 2.06427 0.000099 0.000766 -0.003378
10.93737 19.62127 2.68143 0.001778 0.001159 -0.000200
12.91423 19.61699 7.52752 -0.000490 0.003049 0.000254
6.81074 19.84886 8.31358 3.230375 -1.408475 1.181541
12.87546 19.61817 12.99130 -0.000069 0.003436 0.001364
10.94169 19.61786 13.60860 0.001639 0.001654 0.000977
12.86008 19.62152 2.05105 0.005148 0.000378 -0.002735
7.97866 21.83947 11.34145 2.715147 -3.039192 0.216900
7.79902 23.35554 10.78576 1.816540 2.694604 -1.416208
7.94908 23.29992 13.28169 2.374234 0.535880 0.904815
6.62827 22.35992 13.30138 -1.772962 -2.734004 1.741380
6.51988 23.89029 12.76277 -2.495959 3.520035 0.017652
7.89535 22.41450 8.32771 1.352176 -1.550182 0.426351
7.15078 22.81280 6.84049 -1.245204 -1.586287 -2.290042
9.24366 23.78244 6.78619 2.261481 -1.372454 -1.379644
8.87174 24.54615 8.23860 1.423194 1.482748 2.170451
8.11308 24.95553 6.76353 -1.037851 1.445422 -0.765815
3.93405 23.46185 12.08308 -0.044408 -0.151249 0.294393
2.84571 25.57558 12.88920 -0.283328 -0.023307 0.361198
4.53778 25.84199 12.46959 0.396331 0.167235 0.165636
4.31205 23.26022 7.09670 0.681546 0.493597 -0.424798
3.43180 21.76795 7.13749 -0.085509 -0.774803 -0.337416
1.89839 23.62219 7.10879 -0.127744 0.039068 -0.055129
2.64834 24.29964 8.56175 0.117439 0.686353 0.292924
1.78899 22.78993 8.66069 -0.638292 -0.514217 0.442677
4.03893 20.54221 9.14281 0.113429 -0.201320 -0.074350
10.94935 19.60722 8.13669 0.023074 0.001316 0.010488
7.35258 22.62624 11.33796 -0.683046 0.748660 2.372702
7.09101 23.07077 12.75237 1.352245 -0.988915 -2.353046
7.51197 23.19440 7.72818 0.976076 -1.172380 -0.371069
8.49069 24.17867 7.35888 -0.085642 0.579264 0.005668
3.60234 24.24552 11.38995 0.531440 -0.247259 -0.144674
3.56037 25.58903 12.06929 -0.034821 -0.024524 -0.034602
3.66383 22.65360 7.70262 0.380341 -0.363084 0.293061
2.43057 23.38477 8.03865 -0.585541 0.446658 -0.349976
-----------------------------------------------------------------------------------
total drift: -0.273143 0.003510 -0.030475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1765.8042912252 eV
energy without entropy= -1765.8302520982 energy(sigma->0) = -1765.81294485
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %