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 2025.06.29 23:18:38
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. C110N10O25H52 amorphous(poly(oxydiphenylene_pyromellitide))
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. C110N10O25H52 amorphous(p
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 0.897 0.669 0.689- 122 1.36 111 1.51 2 1.54
2 0.955 0.694 0.784- 8 1.39 3 1.40 1 1.54
3 0.013 0.780 0.768- 2 1.40 5 1.42 4 1.55
4 0.998 0.816 0.660- 123 1.37 111 1.52 3 1.55
5 0.072 0.820 0.845- 146 1.08 6 1.35 3 1.42
6 0.064 0.776 0.935- 5 1.35 7 1.40 10 1.51
7 0.008 0.690 0.950- 8 1.40 6 1.40 9 1.53
8 0.954 0.645 0.874- 147 1.09 2 1.39 7 1.40 36 1.74 35 1.84
9 0.016 0.660 0.059- 124 1.36 112 1.50 7 1.53
10 0.112 0.808 0.031- 125 1.36 112 1.48 6 1.51
11 0.099 0.746 0.216- 16 1.38 12 1.39 112 1.47
12 0.160 0.822 0.250- 148 1.09 13 1.37 11 1.39
13 0.166 0.839 0.350- 149 1.09 12 1.37 14 1.40
14 0.110 0.781 0.415- 15 1.36 13 1.40 121 1.44
15 0.059 0.701 0.381- 150 1.08 14 1.36 16 1.37
16 0.053 0.682 0.281- 151 1.09 15 1.37 11 1.38
17 0.183 0.873 0.541- 18 1.35 22 1.39 121 1.44
18 0.245 0.854 0.618- 152 1.07 17 1.35 19 1.38
19 0.316 0.922 0.646- 153 1.09 18 1.38 20 1.38
20 0.323 0.011 0.595- 19 1.38 21 1.40 113 1.48
21 0.263 0.029 0.512- 154 1.09 22 1.38 20 1.40
22 0.193 0.960 0.486- 155 1.09 21 1.38 17 1.39
23 0.463 0.080 0.719- 127 1.36 113 1.51 24 1.53
24 0.513 0.182 0.730- 30 1.40 25 1.40 23 1.53
25 0.480 0.245 0.653- 27 1.37 24 1.40 26 1.52
26 0.405 0.190 0.588- 128 1.36 113 1.50 25 1.52
27 0.513 0.340 0.643- 156 1.08 25 1.37 28 1.38
28 0.579 0.373 0.714- 27 1.38 29 1.40 32 1.52
29 0.611 0.312 0.793- 30 1.40 28 1.40 31 1.54
30 0.581 0.214 0.802- 157 1.09 29 1.40 24 1.40
31 0.680 0.373 0.861- 129 1.36 114 1.51 29 1.54
32 0.626 0.475 0.723- 130 1.36 114 1.50 28 1.52
33 0.747 0.562 0.852- 38 1.39 34 1.39 114 1.50
34 0.802 0.556 0.940- 158 1.09 33 1.39 35 1.40
35 0.858 0.638 0.971- 159 1.08 34 1.40 36 1.41 8 1.84
36 0.859 0.724 0.912- 37 1.39 35 1.41 126 1.50 8 1.74
37 0.800 0.731 0.828- 160 1.09 38 1.38 36 1.39
38 0.745 0.649 0.798- 161 1.09 37 1.38 33 1.39
39 0.923 0.831 0.048- 44 1.40 40 1.40 126 1.49
40 0.981 0.909 0.085- 162 1.09 39 1.40 41 1.40
41 0.982 0.930 0.187- 163 1.09 42 1.40 40 1.40
42 0.925 0.874 0.253- 41 1.40 43 1.48 145 1.48 115 1.57
43 0.863 0.793 0.213- 164 1.08 44 1.40 42 1.48 145 1.49 98 1.82
44 0.865 0.773 0.111- 165 1.09 39 1.40 43 1.40
45 0.876 0.847 0.450- 132 1.33 115 1.51 46 1.53
46 0.891 0.908 0.546- 52 1.39 47 1.40 45 1.53
47 0.956 0.986 0.528- 46 1.40 49 1.43 48 1.57
48 0.984 0.988 0.415- 133 1.36 115 1.54 47 1.57
49 0.987 0.051 0.607- 166 1.08 47 1.43 50 1.43
50 0.941 0.033 0.701- 51 1.40 49 1.43 54 1.60 84 1.63 83 1.79
51 0.871 0.958 0.713- 52 1.39 50 1.40 53 1.53
52 0.848 0.890 0.638- 167 1.09 51 1.39 46 1.39
53 0.827 0.965 0.818- 134 1.36 116 1.51 51 1.53
54 0.952 0.091 0.804- 135 1.41 116 1.44 84 1.45 83 1.47 136 1.48 50 1.60
55 0.859 0.087 0.967- 56 1.37 60 1.39 116 1.42
56 0.768 0.077 0.009- 168 1.09 57 1.35 55 1.37
57 0.753 0.110 0.103- 169 1.07 56 1.35 58 1.46 101 1.71
58 0.838 0.146 0.159- 59 1.37 57 1.46 131 1.47
59 0.926 0.165 0.110- 170 1.09 60 1.36 58 1.37
60 0.936 0.137 0.014- 171 1.09 59 1.36 55 1.39
61 0.765 0.238 0.294- 66 1.37 62 1.39 131 1.44
62 0.789 0.338 0.283- 172 1.09 63 1.37 61 1.39
63 0.729 0.408 0.327- 173 1.09 62 1.37 64 1.39
64 0.646 0.376 0.379- 65 1.36 63 1.39 117 1.44
65 0.616 0.279 0.376- 174 1.09 66 1.35 64 1.36
66 0.677 0.210 0.337- 175 1.07 65 1.35 61 1.37
67 0.483 0.429 0.470- 137 1.36 117 1.49 68 1.50
68 0.456 0.519 0.529- 74 1.36 69 1.40 67 1.50
69 0.536 0.584 0.533- 71 1.38 68 1.40 70 1.51
70 0.617 0.545 0.466- 138 1.33 117 1.47 69 1.51
71 0.537 0.669 0.591- 176 1.09 72 1.37 69 1.38
72 0.449 0.687 0.640- 71 1.37 73 1.40 76 1.52
73 0.365 0.627 0.626- 74 1.36 72 1.40 75 1.49
74 0.368 0.540 0.574- 177 1.09 68 1.36 73 1.36
75 0.278 0.674 0.674- 139 1.36 73 1.49 118 1.49
76 0.423 0.772 0.709- 140 1.36 118 1.49 72 1.52
77 0.247 0.844 0.760- 82 1.38 78 1.40 118 1.46
78 0.147 0.840 0.730- 178 1.09 79 1.37 77 1.40
79 0.086 0.919 0.749- 179 1.09 78 1.37 80 1.37
80 0.122 0.998 0.803- 79 1.37 81 1.40 136 1.41
81 0.220 1.000 0.836- 180 1.09 82 1.37 80 1.40
82 0.283 0.922 0.814- 181 1.09 81 1.37 77 1.38
83 0.024 0.132 0.734- 88 1.38 135 1.40 84 1.43 54 1.47 136 1.52 50 1.79
84 0.920 0.151 0.720- 182 1.10 85 1.31 83 1.43 54 1.45 50 1.63
85 0.892 0.224 0.663- 183 1.09 84 1.31 86 1.35
86 0.962 0.278 0.615- 85 1.35 87 1.39 119 1.39
87 0.060 0.247 0.608- 184 1.09 88 1.37 86 1.39
88 0.092 0.174 0.671- 185 1.09 87 1.37 83 1.38
89 0.837 0.420 0.594- 142 1.37 90 1.48 119 1.49
90 0.837 0.510 0.532- 96 1.36 91 1.40 89 1.48
91 0.921 0.511 0.472- 93 1.33 90 1.40 92 1.49
92 0.983 0.421 0.493- 143 1.36 119 1.46 91 1.49
93 0.940 0.583 0.406- 186 1.09 91 1.33 94 1.36
94 0.872 0.657 0.403- 93 1.36 95 1.41 98 1.48 132 1.63
95 0.785 0.657 0.461- 96 1.37 94 1.41 138 1.47 97 1.53 132 1.55
96 0.767 0.584 0.530- 187 1.09 90 1.36 95 1.37 138 1.53
97 0.720 0.746 0.434- 144 1.36 132 1.47 120 1.51 95 1.53
98 0.875 0.746 0.339- 145 1.36 94 1.48 120 1.55 132 1.57 43 1.82
99 0.741 0.894 0.305- 100 1.38 104 1.39 120 1.49
100 0.794 0.932 0.225- 188 1.05 101 1.31 99 1.38
101 0.776 0.022 0.192- 189 1.08 100 1.31 102 1.44 57 1.71
102 0.695 0.079 0.232- 103 1.39 101 1.44 141 1.52
103 0.633 0.035 0.302- 190 1.09 104 1.38 102 1.39
104 0.657 0.943 0.340- 191 1.09 103 1.38 99 1.39
105 0.577 0.186 0.142- 110 1.40 106 1.40 141 1.51
106 0.488 0.204 0.193- 192 1.09 107 1.40 105 1.40
107 0.397 0.207 0.141- 193 1.09 108 1.40 106 1.40
108 0.396 0.192 0.038- 197 1.09 109 1.40 107 1.40
109 0.485 0.172 0.988- 194 1.09 108 1.40 110 1.40
110 0.575 0.169 0.040- 195 1.09 109 1.40 105 1.40
111 0.924 0.747 0.612- 196 1.06 1 1.51 4 1.52
112 0.078 0.738 0.109- 11 1.47 10 1.48 9 1.50
113 0.393 0.089 0.631- 20 1.48 26 1.50 23 1.51
114 0.689 0.475 0.815- 33 1.50 32 1.50 31 1.51
115 0.928 0.901 0.367- 45 1.51 48 1.54 42 1.57
116 0.877 0.051 0.869- 55 1.42 54 1.44 53 1.51
117 0.586 0.445 0.435- 64 1.44 70 1.47 67 1.49
118 0.313 0.769 0.719- 77 1.46 75 1.49 76 1.49
119 0.930 0.365 0.568- 86 1.39 92 1.46 89 1.49
120 0.776 0.802 0.356- 132 1.49 99 1.49 97 1.51 98 1.55
121 0.106 0.803 0.520- 17 1.44 14 1.44
122 0.833 0.592 0.676- 1 1.36
123 0.043 0.896 0.616- 4 1.37
124 0.975 0.578 0.103- 9 1.36
125 0.171 0.889 0.045- 10 1.36
126 0.924 0.811 0.939- 39 1.49 36 1.50
127 0.478 0.999 0.776- 23 1.36
128 0.358 0.227 0.507- 26 1.36
129 0.725 0.340 0.946- 31 1.36
130 0.614 0.552 0.659- 32 1.36
131 0.835 0.163 0.267- 61 1.44 58 1.47
132 0.828 0.762 0.444- 45 1.33 97 1.47 120 1.49 95 1.55 98 1.57 94 1.63
133 0.045 0.054 0.369- 48 1.36
134 0.756 0.904 0.857- 53 1.36
135 0.013 0.172 0.830- 83 1.40 54 1.41 136 1.41
136 0.058 0.077 0.826- 135 1.41 80 1.41 54 1.48 83 1.52
137 0.426 0.348 0.453- 67 1.36
138 0.700 0.592 0.439- 70 1.33 95 1.47 96 1.53
139 0.183 0.639 0.673- 75 1.36
140 0.485 0.843 0.746- 76 1.36
141 0.674 0.184 0.198- 105 1.51 102 1.52
142 0.767 0.392 0.662- 89 1.37
143 0.072 0.398 0.451- 92 1.36
144 0.630 0.769 0.473- 97 1.36
145 0.951 0.770 0.276- 98 1.36 42 1.48 43 1.49
146 0.123 0.882 0.835- 5 1.08
147 0.914 0.575 0.885- 8 1.09
148 0.203 0.867 0.198- 12 1.09
149 0.215 0.897 0.379- 13 1.09
150 0.022 0.652 0.434- 15 1.08
151 0.013 0.618 0.253- 16 1.09
152 0.237 0.785 0.656- 18 1.07
153 0.367 0.906 0.706- 19 1.09
154 0.272 0.097 0.469- 21 1.09
155 0.145 0.972 0.421- 22 1.09
156 0.489 0.388 0.583- 27 1.08
157 0.607 0.165 0.861- 30 1.09
158 0.802 0.487 0.983- 34 1.09
159 0.899 0.635 0.040- 35 1.08
160 0.797 0.799 0.786- 37 1.09
161 0.699 0.654 0.731- 38 1.09
162 0.024 0.954 0.034- 40 1.09
163 0.028 0.991 0.215- 41 1.09
164 0.813 0.751 0.259- 43 1.08
165 0.821 0.712 0.081- 44 1.09
166 0.042 0.109 0.595- 49 1.08
167 0.799 0.827 0.652- 52 1.09
168 0.707 0.043 0.968- 56 1.09
169 0.680 0.109 0.134- 57 1.07
170 0.987 0.203 0.148- 59 1.09
171 0.005 0.152 0.975- 60 1.09
172 0.854 0.360 0.241- 62 1.09
173 0.747 0.487 0.321- 63 1.09
174 0.544 0.258 0.406- 65 1.09
175 0.657 0.133 0.340- 66 1.07
176 0.602 0.717 0.599- 71 1.09
177 0.304 0.490 0.570- 74 1.09
178 0.118 0.775 0.692- 78 1.09
179 0.009 0.919 0.723- 79 1.09
180 0.247 0.063 0.879- 81 1.09
181 0.359 0.923 0.840- 82 1.09
182 0.863 0.105 0.757- 84 1.10
183 0.814 0.241 0.654- 85 1.09
184 0.110 0.281 0.555- 87 1.09
185 0.169 0.150 0.671- 88 1.09
186 0.005 0.581 0.358- 93 1.09
187 0.703 0.585 0.579- 96 1.09
188 0.847 0.889 0.188- 100 1.05
189 0.824 0.049 0.134- 101 1.08
190 0.566 0.073 0.326- 103 1.09
191 0.611 0.909 0.397- 104 1.09
192 0.488 0.216 0.273- 106 1.09
193 0.328 0.222 0.181- 107 1.09
194 0.483 0.159 0.908- 109 1.09
195 0.644 0.153 0.000- 110 1.09
196 0.895 0.752 0.539- 111 1.06
197 0.326 0.196 0.998- 108 1.09
LATTYP: Found a simple cubic cell.
ALAT = 13.4707392100
Lattice vectors:
A1 = ( 13.4707392100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.4707392100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.4707392100)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2444.4113
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.470739210 13.470739210 0.074234976 0.074234976 0.074234976
position of ions in fractional coordinates (direct lattice)
0.896930320 0.669175170 0.688603010
0.955388460 0.693923040 0.783548730
0.012704350 0.779714120 0.768456460
0.998176600 0.816207780 0.660229960
0.072083740 0.820203890 0.845270360
0.064047470 0.775708440 0.934883050
0.007683500 0.689914300 0.950366690
0.953976110 0.644614960 0.874288690
0.016310310 0.659582640 0.059307990
0.111845320 0.808445430 0.031246720
0.099009510 0.746469390 0.215544050
0.160065690 0.822073890 0.249959130
0.166332280 0.838927600 0.350319180
0.109758050 0.780589220 0.414970780
0.058616290 0.700571040 0.381088160
0.053375650 0.682281650 0.280924170
0.183443430 0.873377320 0.541256270
0.244813490 0.853892930 0.617712490
0.316143350 0.921968860 0.645547380
0.322897650 0.011329380 0.595484670
0.263387650 0.029145900 0.512493890
0.193027890 0.959698070 0.485626600
0.462684050 0.080471030 0.718781400
0.513140500 0.181748800 0.729552170
0.480197660 0.244567840 0.653088180
0.405426370 0.190082640 0.588023390
0.513431330 0.340394190 0.643008800
0.579185760 0.372803310 0.714333620
0.611031360 0.312309470 0.793037320
0.580570520 0.213659740 0.801812380
0.680478440 0.372638690 0.860966330
0.626427000 0.474641170 0.722777050
0.746536590 0.561912890 0.852420350
0.802032390 0.555769390 0.939602280
0.857727030 0.638005760 0.970697070
0.859327240 0.724468960 0.911988560
0.799977420 0.730534900 0.827794690
0.744514670 0.649493480 0.797851980
0.923035550 0.830873000 0.047531310
0.980621290 0.909145750 0.084948990
0.982223850 0.930364050 0.186919100
0.925122440 0.874304480 0.253050730
0.862871850 0.793111640 0.212682250
0.865124270 0.772813670 0.110866770
0.875731200 0.847435770 0.450411210
0.891074640 0.907536730 0.545881360
0.955957590 0.986471090 0.528373310
0.983801220 0.987711750 0.415492080
0.987357000 0.050837250 0.606615450
0.941335760 0.033410270 0.701003130
0.870749320 0.958199910 0.713010280
0.847971730 0.890397460 0.638407280
0.826768760 0.964675020 0.817565230
0.951628770 0.091101190 0.804407140
0.859381880 0.087490780 0.966586940
0.767875650 0.077142790 0.009307420
0.753208810 0.110183490 0.103158400
0.838432380 0.146499900 0.158790970
0.925991750 0.165316690 0.110164370
0.936335830 0.136557160 0.014241170
0.765370770 0.238434490 0.293822070
0.789292470 0.337966010 0.283171760
0.729193010 0.407724410 0.326815570
0.645645740 0.376064660 0.378637680
0.616252090 0.279206480 0.376051290
0.677179640 0.210146830 0.336538540
0.483430490 0.428767800 0.470479760
0.455628360 0.519479190 0.529278980
0.536466520 0.584483410 0.532786750
0.617102650 0.545491670 0.465705150
0.536775730 0.668603830 0.591492220
0.449289100 0.686796170 0.640281300
0.365136980 0.626979660 0.625572140
0.368066890 0.539788380 0.574454950
0.277539610 0.673849820 0.673767870
0.422806410 0.772350920 0.709146350
0.246716580 0.843927870 0.759574440
0.147076890 0.840078010 0.730229180
0.085779400 0.918826710 0.749408170
0.122152590 0.997630810 0.802697260
0.220385430 0.999910590 0.835840020
0.282654870 0.922286760 0.814246180
0.023987250 0.132089710 0.734038200
0.920142260 0.151029450 0.720483360
0.892419670 0.223953930 0.662963480
0.961521050 0.278031010 0.615118970
0.060084260 0.247403120 0.608458760
0.092300380 0.174116200 0.670811630
0.837070370 0.419539890 0.594330120
0.836508550 0.510369570 0.532277080
0.921293460 0.510791290 0.471748390
0.983218120 0.421361560 0.492736990
0.939779840 0.582607030 0.406373960
0.871752710 0.656684630 0.402934120
0.784943920 0.656500310 0.461103460
0.767189780 0.583997870 0.529730700
0.720007930 0.745819780 0.434326670
0.874631330 0.745781700 0.338657150
0.741220080 0.894088460 0.304828780
0.793932400 0.932016880 0.225285510
0.775764620 0.021727490 0.191552360
0.695192980 0.078579440 0.231947370
0.633062630 0.034931680 0.301742290
0.657075570 0.943153170 0.339751690
0.576661280 0.185650850 0.142336170
0.487648630 0.204229500 0.193261020
0.397446670 0.207283160 0.141155480
0.396184020 0.191824610 0.038392370
0.484676280 0.171924800 0.987753260
0.574881060 0.168675710 0.039621180
0.924018010 0.746578410 0.611948190
0.077848850 0.738333910 0.109167990
0.392982320 0.088542020 0.631057830
0.688523730 0.474950020 0.815129330
0.927610990 0.901034230 0.366570630
0.876764620 0.050843480 0.868908320
0.586473570 0.445333790 0.434682580
0.312520330 0.768566750 0.718841010
0.929613020 0.364706720 0.568334630
0.776006630 0.802230140 0.355668930
0.106200900 0.802952300 0.519510750
0.832582480 0.592022720 0.676070890
0.043086100 0.895812660 0.616346670
0.975487170 0.577921670 0.103244540
0.171326720 0.889328550 0.044618970
0.924259670 0.810979700 0.938583040
0.478052420 0.998687530 0.776484270
0.357752390 0.227352350 0.506890950
0.725347680 0.340493660 0.945822820
0.613908870 0.551805930 0.658774330
0.835340880 0.162732330 0.266535910
0.827620430 0.761776790 0.444485250
0.044810200 0.053935170 0.369049700
0.755660310 0.904338200 0.856804640
0.013492470 0.171639390 0.829531250
0.058200940 0.077113880 0.826155980
0.425661950 0.347600390 0.453376390
0.700018940 0.591890710 0.438731880
0.182688730 0.638568280 0.673404740
0.485324810 0.842625380 0.746460250
0.674306460 0.184060490 0.197942620
0.767020260 0.391850440 0.662137020
0.072124770 0.397690070 0.450821940
0.629576790 0.769225930 0.473365200
0.950606280 0.769656770 0.276388920
0.122540970 0.881515440 0.834949100
0.914122320 0.575155130 0.884915230
0.202705820 0.867409650 0.197922460
0.215485090 0.896520200 0.379012280
0.022357550 0.651995590 0.433548690
0.013404980 0.617902430 0.253275670
0.236770850 0.784991680 0.656289690
0.366747810 0.905510880 0.706264460
0.272445380 0.096935870 0.469207180
0.145460420 0.972314460 0.421248140
0.489139960 0.387806090 0.582719870
0.607440780 0.164977220 0.860693020
0.802431250 0.487306750 0.982959480
0.898735450 0.635104850 0.039756760
0.796816910 0.799259950 0.785547550
0.699124630 0.654177910 0.731027250
0.024271700 0.954339490 0.033926790
0.027995550 0.990925700 0.214530020
0.813221580 0.750821740 0.259433180
0.821280710 0.711703920 0.080899840
0.041971650 0.108686900 0.594961840
0.799073570 0.827342010 0.651584630
0.707377930 0.042554920 0.968227430
0.679984940 0.108577320 0.133563990
0.986847240 0.202533050 0.148336290
0.005280570 0.151747030 0.974575120
0.854427460 0.360455570 0.240540170
0.746526170 0.486638800 0.320721440
0.544280960 0.257750190 0.405936390
0.657485820 0.133379550 0.340025220
0.601562100 0.716592150 0.598780810
0.304406980 0.490212580 0.569727860
0.118449540 0.774507380 0.692493310
0.009314280 0.919001620 0.723416610
0.247388040 0.063091020 0.878672130
0.359255320 0.922603180 0.840371210
0.862833780 0.105091780 0.756948350
0.813809110 0.240908480 0.653839430
0.110223860 0.281076700 0.554710540
0.169492980 0.150016700 0.670564060
0.004779800 0.581134010 0.358389960
0.703102840 0.585296240 0.578999160
0.847217450 0.889020780 0.187765820
0.823779300 0.049205170 0.133540340
0.565521200 0.072786870 0.325670380
0.610733480 0.909356720 0.396730580
0.488498250 0.216071650 0.273274610
0.328251500 0.221524540 0.180732880
0.483436520 0.158816950 0.907914930
0.643553280 0.152691880 0.000117900
0.895259840 0.751987090 0.538513240
0.326254020 0.195621700 0.997714630
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
----------------------------------------------------------------------------------------
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)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074234976 0.074234976
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= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u.
SYSTEM = structure opt. C110N10O25H52 amorphous(p
POSCAR = structure opt. C110N10O25H52 amorphous(p
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. 21.97 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.415E-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 = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 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 = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074943 2.031348 15.721565 1.155502
Thomas-Fermi vector in A = 2.210786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 102
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 : 2444.41
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.470739210 13.470739210 0.074234976 0.074234976 0.074234976
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)
0.89693032 0.66917517 0.68860301
0.95538846 0.69392304 0.78354873
0.01270435 0.77971412 0.76845646
0.99817660 0.81620778 0.66022996
0.07208374 0.82020389 0.84527036
0.06404747 0.77570844 0.93488305
0.00768350 0.68991430 0.95036669
0.95397611 0.64461496 0.87428869
0.01631031 0.65958264 0.05930799
0.11184532 0.80844543 0.03124672
0.09900951 0.74646939 0.21554405
0.16006569 0.82207389 0.24995913
0.16633228 0.83892760 0.35031918
0.10975805 0.78058922 0.41497078
0.05861629 0.70057104 0.38108816
0.05337565 0.68228165 0.28092417
0.18344343 0.87337732 0.54125627
0.24481349 0.85389293 0.61771249
0.31614335 0.92196886 0.64554738
0.32289765 0.01132938 0.59548467
0.26338765 0.02914590 0.51249389
0.19302789 0.95969807 0.48562660
0.46268405 0.08047103 0.71878140
0.51314050 0.18174880 0.72955217
0.48019766 0.24456784 0.65308818
0.40542637 0.19008264 0.58802339
0.51343133 0.34039419 0.64300880
0.57918576 0.37280331 0.71433362
0.61103136 0.31230947 0.79303732
0.58057052 0.21365974 0.80181238
0.68047844 0.37263869 0.86096633
0.62642700 0.47464117 0.72277705
0.74653659 0.56191289 0.85242035
0.80203239 0.55576939 0.93960228
0.85772703 0.63800576 0.97069707
0.85932724 0.72446896 0.91198856
0.79997742 0.73053490 0.82779469
0.74451467 0.64949348 0.79785198
0.92303555 0.83087300 0.04753131
0.98062129 0.90914575 0.08494899
0.98222385 0.93036405 0.18691910
0.92512244 0.87430448 0.25305073
0.86287185 0.79311164 0.21268225
0.86512427 0.77281367 0.11086677
0.87573120 0.84743577 0.45041121
0.89107464 0.90753673 0.54588136
0.95595759 0.98647109 0.52837331
0.98380122 0.98771175 0.41549208
0.98735700 0.05083725 0.60661545
0.94133576 0.03341027 0.70100313
0.87074932 0.95819991 0.71301028
0.84797173 0.89039746 0.63840728
0.82676876 0.96467502 0.81756523
0.95162877 0.09110119 0.80440714
0.85938188 0.08749078 0.96658694
0.76787565 0.07714279 0.00930742
0.75320881 0.11018349 0.10315840
0.83843238 0.14649990 0.15879097
0.92599175 0.16531669 0.11016437
0.93633583 0.13655716 0.01424117
0.76537077 0.23843449 0.29382207
0.78929247 0.33796601 0.28317176
0.72919301 0.40772441 0.32681557
0.64564574 0.37606466 0.37863768
0.61625209 0.27920648 0.37605129
0.67717964 0.21014683 0.33653854
0.48343049 0.42876780 0.47047976
0.45562836 0.51947919 0.52927898
0.53646652 0.58448341 0.53278675
0.61710265 0.54549167 0.46570515
0.53677573 0.66860383 0.59149222
0.44928910 0.68679617 0.64028130
0.36513698 0.62697966 0.62557214
0.36806689 0.53978838 0.57445495
0.27753961 0.67384982 0.67376787
0.42280641 0.77235092 0.70914635
0.24671658 0.84392787 0.75957444
0.14707689 0.84007801 0.73022918
0.08577940 0.91882671 0.74940817
0.12215259 0.99763081 0.80269726
0.22038543 0.99991059 0.83584002
0.28265487 0.92228676 0.81424618
0.02398725 0.13208971 0.73403820
0.92014226 0.15102945 0.72048336
0.89241967 0.22395393 0.66296348
0.96152105 0.27803101 0.61511897
0.06008426 0.24740312 0.60845876
0.09230038 0.17411620 0.67081163
0.83707037 0.41953989 0.59433012
0.83650855 0.51036957 0.53227708
0.92129346 0.51079129 0.47174839
0.98321812 0.42136156 0.49273699
0.93977984 0.58260703 0.40637396
0.87175271 0.65668463 0.40293412
0.78494392 0.65650031 0.46110346
0.76718978 0.58399787 0.52973070
0.72000793 0.74581978 0.43432667
0.87463133 0.74578170 0.33865715
0.74122008 0.89408846 0.30482878
0.79393240 0.93201688 0.22528551
0.77576462 0.02172749 0.19155236
0.69519298 0.07857944 0.23194737
0.63306263 0.03493168 0.30174229
0.65707557 0.94315317 0.33975169
0.57666128 0.18565085 0.14233617
0.48764863 0.20422950 0.19326102
0.39744667 0.20728316 0.14115548
0.39618402 0.19182461 0.03839237
0.48467628 0.17192480 0.98775326
0.57488106 0.16867571 0.03962118
0.92401801 0.74657841 0.61194819
0.07784885 0.73833391 0.10916799
0.39298232 0.08854202 0.63105783
0.68852373 0.47495002 0.81512933
0.92761099 0.90103423 0.36657063
0.87676462 0.05084348 0.86890832
0.58647357 0.44533379 0.43468258
0.31252033 0.76856675 0.71884101
0.92961302 0.36470672 0.56833463
0.77600663 0.80223014 0.35566893
0.10620090 0.80295230 0.51951075
0.83258248 0.59202272 0.67607089
0.04308610 0.89581266 0.61634667
0.97548717 0.57792167 0.10324454
0.17132672 0.88932855 0.04461897
0.92425967 0.81097970 0.93858304
0.47805242 0.99868753 0.77648427
0.35775239 0.22735235 0.50689095
0.72534768 0.34049366 0.94582282
0.61390887 0.55180593 0.65877433
0.83534088 0.16273233 0.26653591
0.82762043 0.76177679 0.44448525
0.04481020 0.05393517 0.36904970
0.75566031 0.90433820 0.85680464
0.01349247 0.17163939 0.82953125
0.05820094 0.07711388 0.82615598
0.42566195 0.34760039 0.45337639
0.70001894 0.59189071 0.43873188
0.18268873 0.63856828 0.67340474
0.48532481 0.84262538 0.74646025
0.67430646 0.18406049 0.19794262
0.76702026 0.39185044 0.66213702
0.07212477 0.39769007 0.45082194
0.62957679 0.76922593 0.47336520
0.95060628 0.76965677 0.27638892
0.12254097 0.88151544 0.83494910
0.91412232 0.57515513 0.88491523
0.20270582 0.86740965 0.19792246
0.21548509 0.89652020 0.37901228
0.02235755 0.65199559 0.43354869
0.01340498 0.61790243 0.25327567
0.23677085 0.78499168 0.65628969
0.36674781 0.90551088 0.70626446
0.27244538 0.09693587 0.46920718
0.14546042 0.97231446 0.42124814
0.48913996 0.38780609 0.58271987
0.60744078 0.16497722 0.86069302
0.80243125 0.48730675 0.98295948
0.89873545 0.63510485 0.03975676
0.79681691 0.79925995 0.78554755
0.69912463 0.65417791 0.73102725
0.02427170 0.95433949 0.03392679
0.02799555 0.99092570 0.21453002
0.81322158 0.75082174 0.25943318
0.82128071 0.71170392 0.08089984
0.04197165 0.10868690 0.59496184
0.79907357 0.82734201 0.65158463
0.70737793 0.04255492 0.96822743
0.67998494 0.10857732 0.13356399
0.98684724 0.20253305 0.14833629
0.00528057 0.15174703 0.97457512
0.85442746 0.36045557 0.24054017
0.74652617 0.48663880 0.32072144
0.54428096 0.25775019 0.40593639
0.65748582 0.13337955 0.34002522
0.60156210 0.71659215 0.59878081
0.30440698 0.49021258 0.56972786
0.11844954 0.77450738 0.69249331
0.00931428 0.91900162 0.72341661
0.24738804 0.06309102 0.87867213
0.35925532 0.92260318 0.84037121
0.86283378 0.10509178 0.75694835
0.81380911 0.24090848 0.65383943
0.11022386 0.28107670 0.55471054
0.16949298 0.15001670 0.67056406
0.00477980 0.58113401 0.35838996
0.70310284 0.58529624 0.57899916
0.84721745 0.88902078 0.18776582
0.82377930 0.04920517 0.13354034
0.56552120 0.07278687 0.32567038
0.61073348 0.90935672 0.39673058
0.48849825 0.21607165 0.27327461
0.32825150 0.22152454 0.18073288
0.48343652 0.15881695 0.90791493
0.64355328 0.15269188 0.00011790
0.89525984 0.75198709 0.53851324
0.32625402 0.19562170 0.99771463
position of ions in cartesian coordinates (Angst):
12.08231443 9.01428420 9.27599157
12.86978879 9.34765630 10.55498060
0.17113699 10.50332557 10.35167657
13.44617666 10.99492215 8.89378561
0.97102126 11.04875270 11.38641658
0.86276677 10.44936610 12.59356576
0.10350242 9.29365561 12.80214183
12.85076339 8.68344002 11.77731494
0.21971193 8.88506573 0.79892247
1.50663914 10.89035755 0.42091642
1.33373129 10.05549448 2.90353769
2.15620317 11.07394298 3.36713425
2.24061877 11.30097492 4.71905831
1.47852207 10.51511381 5.58996316
0.78960476 9.43720978 5.13353922
0.71900946 9.19083817 3.78425623
2.47111861 11.76503811 7.29112206
3.29781868 11.50256897 8.32104386
4.25868462 12.41960207 8.69600040
4.34967003 0.15261512 8.02161869
3.54802634 0.39261682 6.90367154
2.60022837 12.92784242 6.54174928
6.23269617 1.08400426 9.68251679
6.91238185 2.44829069 9.82760702
6.46861745 3.29450959 8.79758055
5.46139290 2.56055367 7.92110974
6.91629955 4.58536136 8.66180385
7.80206033 5.02193617 9.62260190
8.23104410 4.20703942 10.68279892
7.82071407 2.87815464 10.80100547
9.16654760 5.01971861 11.59785290
8.43843475 6.39376742 9.73634115
10.05639971 7.56938200 11.48273223
10.80396916 7.48662451 12.65713728
11.55421713 8.59440921 13.07600708
11.57577315 9.75913243 12.28516005
10.77628720 9.84084512 11.15100639
10.02916296 8.74915729 10.74765595
12.43397118 11.19247350 0.64028188
13.20969366 12.24686530 1.14432569
13.23128133 12.53269149 2.51793845
12.46208313 11.77752764 3.40878039
11.62352166 10.68380007 2.86498712
11.65386343 10.41037141 1.49345735
11.79674661 11.41558625 6.06737195
12.00343409 12.22519061 7.35342544
12.87745539 13.28849479 7.11757906
13.25252967 13.30520740 5.59698545
13.30042865 0.68481534 8.17155853
12.68048853 0.45006103 9.44303035
11.72963701 12.90766110 9.60477554
11.42280603 11.99431198 8.59981798
11.13718635 12.99488562 11.01320800
12.81914299 1.22720037 10.83595880
11.57650919 1.17856548 13.02064059
10.34385263 1.03917041 0.12537783
10.14627945 1.48425306 1.38961990
11.29430394 1.97346195 2.13903175
12.47379337 2.22693802 1.48399550
12.61313578 1.83952589 0.19183909
10.31011004 3.21188883 3.95800048
10.63235302 4.55265198 3.81453293
9.82276887 5.49234920 4.40244731
8.69732539 5.06586896 5.10052944
8.30137119 3.76111768 5.06568886
9.12211033 2.83083314 4.53342291
6.51216606 5.77581922 6.33771015
6.13765081 6.99776869 7.12977911
7.22660059 7.87342359 7.17703136
8.31282886 7.34817603 6.27339262
7.23076587 9.00658783 7.96783744
6.05225630 9.25165210 8.62506241
4.91866503 8.44587949 8.42691915
4.95813309 7.27134850 7.73833282
3.73866371 9.07725519 9.07615126
5.69551489 10.40413782 9.55272554
3.32345471 11.36833225 10.23202919
1.98123443 11.31647179 9.83672685
1.15551193 12.37727499 10.09508202
1.64548568 13.43882447 10.81292545
2.96875465 13.46953479 11.25938293
3.80757004 12.42388442 10.96849794
0.32312599 1.77934604 9.88803716
12.39499642 2.03447833 9.70544345
12.02155264 3.01682499 8.93060814
12.95239931 3.74528323 8.28610723
0.80937940 3.33270291 8.19638928
1.24335435 2.34547392 9.03632853
11.27595665 5.65151245 8.00606605
11.26838852 6.87505538 7.17016573
12.41050394 6.88073626 6.35479953
13.24467488 5.67605169 6.63753149
12.65952914 7.84814736 5.47415764
11.74315341 8.84602739 5.42782045
10.57377484 8.84354447 6.21140446
10.33461345 7.86688301 7.13586411
9.69903905 10.04674375 5.85070130
11.78193055 10.04623079 4.56196215
9.98478239 12.04403248 4.10626900
10.69485631 12.55495633 3.03476235
10.45012288 0.29268535 2.58035189
9.36476333 1.05852314 3.12450253
8.52782159 0.47055555 4.06469170
8.85129364 12.70497039 4.57670641
7.76805372 2.50085418 1.91737343
6.56898752 2.75112233 2.60336880
5.35390044 2.79225739 1.90146866
5.33689161 2.58401930 0.51717360
6.52894777 2.31595414 13.30576657
7.74407284 2.27218650 0.53372658
12.44720564 10.05696306 8.24339448
1.04868156 9.94590355 1.47057352
5.29376235 1.19272646 8.50081545
9.27492361 6.39792786 10.98039463
12.49560573 12.13759713 4.93797736
11.81066754 0.68489926 11.70483738
7.90023252 5.99897535 5.85549567
4.20987986 10.35316225 9.68331978
12.52257456 4.91286911 7.65588758
10.45338294 10.80663300 4.79112340
1.43060463 10.81636103 6.99819383
11.21550146 7.97498367 9.10717465
0.58040162 12.06725872 8.30264525
13.14053327 7.78503210 1.39078027
2.30789756 11.97991297 0.60105051
12.45046098 10.92449604 12.64340736
6.43971948 13.45305927 10.45981710
4.81918915 3.06260422 6.82819580
9.77096943 4.58670130 12.74093255
8.26980629 7.43323378 8.87417720
11.25265915 2.19212478 3.59043573
11.14865898 10.26169647 5.98754489
0.60362652 0.72654661 4.97137226
10.17930297 12.18210405 11.54179186
0.18175354 2.31210946 11.17439914
0.78400968 1.03878097 11.12893175
5.73398112 4.68243420 6.10731511
9.42977258 7.97320540 5.91004274
2.46095224 8.60198677 9.07125964
6.53768395 11.35078675 10.05537136
9.08340647 2.47943086 2.66643341
10.33232989 5.27851509 8.91947512
0.97157397 5.35717922 6.07290478
8.48086475 10.36204190 6.37657916
12.80536929 10.36784563 3.72316306
1.65071745 11.87466460 11.24738158
12.31390338 7.74776476 11.92046229
2.73059724 11.68464918 2.66616184
2.90274345 12.07678981 5.10557558
0.30117273 8.78286256 5.84022134
0.18057499 8.32360249 3.41181050
3.18947837 10.57441820 8.84070726
4.94036410 12.19790092 9.51390435
3.67004066 1.30579782 6.32056756
1.95945938 13.09779452 5.67452384
6.58907684 5.22403470 7.84966740
8.18267633 2.22236511 11.59417121
10.80934210 6.56438214 13.24119081
12.10663087 8.55533181 0.53555295
10.73371279 10.76662235 10.58190618
9.41772557 8.81226002 9.84747744
0.32695774 12.85565839 0.45701894
0.37712075 13.34850168 2.88987795
10.95469582 10.11412385 3.49475671
11.06325826 9.58717790 1.08978065
0.56538915 1.46409289 8.01457579
10.76411167 11.14490845 8.77732662
9.52890362 0.57324623 13.04273921
9.15989979 1.46261676 1.79920568
13.29356181 2.72826990 1.99819948
0.07113318 2.04414467 13.12824728
11.50976949 4.85560298 3.24025390
10.05625935 6.55538436 4.32035488
7.33186687 3.47208559 5.46826325
8.85682002 1.79672113 4.58039106
8.10348617 9.65302597 8.06602014
4.10058704 6.60352582 7.67465542
1.59560286 10.43318693 9.32839678
0.12547024 12.37963116 9.74495649
3.33249977 0.84988268 11.83636311
4.83943473 12.42814683 11.32042141
11.62300883 1.41566396 10.19665382
10.96261029 3.24521531 8.80770045
1.48479687 3.78631092 7.47236102
2.28319573 2.02083584 9.03299358
0.06438744 7.82830469 4.82777769
9.47131500 7.88437301 7.79954669
11.41264532 11.97576708 2.52934439
11.09691612 0.66283001 1.79888709
7.61798860 0.98049294 4.38702076
8.22703144 12.24970722 5.34425418
6.58043253 2.91064485 3.68121100
4.42179035 2.98409931 2.43460549
6.51224729 2.13938172 12.23028525
8.66913840 2.05687249 0.00158820
12.05981183 10.12982198 7.25417142
4.39488282 2.63516890 13.43995359
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44299
maximum and minimum number of plane-waves per node : 44299 44299
maximum number of plane-waves: 44299
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 226710. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25693. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81930. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2566
Maximum index for augmentation-charges 463 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4389719E+04 (-0.2895088E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -45369.38294441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.65780182
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.00660718
eigenvalues EBANDS = -2269.95857044
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4389.71921320 eV
energy without entropy = 4389.71260603 energy(sigma->0) = 4389.71701081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5220357E+04 (-0.5023461E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -45369.38294441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.65780182
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.00923896
eigenvalues EBANDS = -7490.31771151
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.63729609 eV
energy without entropy = -830.64653505 energy(sigma->0) = -830.64037574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5337672E+03 (-0.5255573E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -45369.38294441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.65780182
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.08574370
eigenvalues EBANDS = -8023.98993464
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1364.40450188 eV
energy without entropy = -1364.31875818 energy(sigma->0) = -1364.37592064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1645629E+02 (-0.1635011E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -45369.38294441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.65780182
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.07988086
eigenvalues EBANDS = -8040.45208355
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1380.86078794 eV
energy without entropy = -1380.78090709 energy(sigma->0) = -1380.83416099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5730055E+00 (-0.5721147E+00)
number of electron 691.9999960 magnetization
augmentation part 31.3266291 magnetization
Broyden mixing:
rms(total) = 0.62064E+01 rms(broyden)= 0.61991E+01
rms(prec ) = 0.73118E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -45369.38294441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2497.65780182
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.08021733
eigenvalues EBANDS = -8041.02475255
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1381.43379342 eV
energy without entropy = -1381.35357609 energy(sigma->0) = -1381.40705431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8196409E+02 (-0.2434052E+02)
number of electron 691.9999934 magnetization
augmentation part 28.7249022 magnetization
Broyden mixing:
rms(total) = 0.37610E+01 rms(broyden)= 0.37565E+01
rms(prec ) = 0.43832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -46112.79272738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2544.21617890
PAW double counting = 35605.60940991 -35737.92479085
entropy T*S EENTRO = -0.03622646
eigenvalues EBANDS = -7249.91076036
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1299.46970588 eV
energy without entropy = -1299.43347942 energy(sigma->0) = -1299.45763039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1431050E+02 (-0.8185626E+01)
number of electron 691.9999944 magnetization
augmentation part 29.1471298 magnetization
Broyden mixing:
rms(total) = 0.23861E+01 rms(broyden)= 0.23820E+01
rms(prec ) = 0.29658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
1.7826 0.5872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -46523.75676745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2562.53533272
PAW double counting = 44551.23922845 -44685.80209835
entropy T*S EENTRO = 0.06830831
eigenvalues EBANDS = -6840.81242341
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.15920938 eV
energy without entropy = -1285.22751769 energy(sigma->0) = -1285.18197881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.7075513E+01 (-0.3557256E+01)
number of electron 691.9999942 magnetization
augmentation part 28.8539292 magnetization
Broyden mixing:
rms(total) = 0.12372E+01 rms(broyden)= 0.12326E+01
rms(prec ) = 0.15001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.1532 0.8492 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -46803.66088538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2580.83225545
PAW double counting = 54538.52881359 -54675.72431026
entropy T*S EENTRO = -0.03986288
eigenvalues EBANDS = -6569.38891772
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1278.08369685 eV
energy without entropy = -1278.04383397 energy(sigma->0) = -1278.07040923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1496396E+01 (-0.1236856E+01)
number of electron 691.9999944 magnetization
augmentation part 28.4617606 magnetization
Broyden mixing:
rms(total) = 0.67246E+00 rms(broyden)= 0.67148E+00
rms(prec ) = 0.82792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.2243 1.1617 0.6441 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -46976.20970945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2589.76331023
PAW double counting = 60229.78258465 -60367.78010152
entropy T*S EENTRO = -0.03325935
eigenvalues EBANDS = -6403.47933587
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.58730096 eV
energy without entropy = -1276.55404161 energy(sigma->0) = -1276.57621451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.7997869E-01 (-0.5788952E+00)
number of electron 691.9999944 magnetization
augmentation part 28.3977431 magnetization
Broyden mixing:
rms(total) = 0.47376E+00 rms(broyden)= 0.47254E+00
rms(prec ) = 0.63822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.2223 1.6581 0.7266 0.5223 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47006.02338072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.58799817
PAW double counting = 62193.79782445 -62331.14484653
entropy T*S EENTRO = -0.11084065
eigenvalues EBANDS = -6374.98328734
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.50732227 eV
energy without entropy = -1276.39648163 energy(sigma->0) = -1276.47037539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4663826E-01 (-0.1881754E+00)
number of electron 691.9999945 magnetization
augmentation part 28.4184295 magnetization
Broyden mixing:
rms(total) = 0.70094E+00 rms(broyden)= 0.69734E+00
rms(prec ) = 0.96992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
2.2523 1.6571 0.7405 0.5279 0.5279 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47011.03211362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.28074794
PAW double counting = 63406.96394431 -63543.54213313
entropy T*S EENTRO = -0.05398645
eigenvalues EBANDS = -6370.53962993
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.55396053 eV
energy without entropy = -1276.49997408 energy(sigma->0) = -1276.53596505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.2254272E+00 (-0.3922593E+00)
number of electron 691.9999944 magnetization
augmentation part 28.5192989 magnetization
Broyden mixing:
rms(total) = 0.26989E+00 rms(broyden)= 0.26296E+00
rms(prec ) = 0.35451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
2.2717 1.8407 0.7940 0.7940 0.4949 0.4688 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47014.70461217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.21672892
PAW double counting = 63633.16994638 -63769.60396094
entropy T*S EENTRO = -0.09882927
eigenvalues EBANDS = -6366.67701657
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.32853329 eV
energy without entropy = -1276.22970402 energy(sigma->0) = -1276.29559020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.1963739E-01 (-0.3155349E-01)
number of electron 691.9999944 magnetization
augmentation part 28.4779592 magnetization
Broyden mixing:
rms(total) = 0.19236E+00 rms(broyden)= 0.19194E+00
rms(prec ) = 0.27638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.2250 1.9941 1.0017 0.7376 0.5807 0.5807 0.4274 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47027.51472430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.48001549
PAW double counting = 64073.72736375 -64209.97809394
entropy T*S EENTRO = -0.09117668
eigenvalues EBANDS = -6354.30149059
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.30889590 eV
energy without entropy = -1276.21771922 energy(sigma->0) = -1276.27850367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.2655685E-01 (-0.2452054E-01)
number of electron 691.9999944 magnetization
augmentation part 28.4950903 magnetization
Broyden mixing:
rms(total) = 0.81583E-01 rms(broyden)= 0.80773E-01
rms(prec ) = 0.12629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
2.1357 2.1357 1.0442 0.8643 0.7145 0.4975 0.4975 0.3569 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47038.60400398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.54861159
PAW double counting = 64168.51800576 -64304.67675070
entropy T*S EENTRO = -0.11090783
eigenvalues EBANDS = -6343.32650424
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28233905 eV
energy without entropy = -1276.17143122 energy(sigma->0) = -1276.24536977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1807803E-02 (-0.6723346E-02)
number of electron 691.9999945 magnetization
augmentation part 28.4695032 magnetization
Broyden mixing:
rms(total) = 0.73535E-01 rms(broyden)= 0.72865E-01
rms(prec ) = 0.10803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.1686 2.1686 1.2153 0.8363 0.8363 0.5395 0.5395 0.4412 0.3534 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47047.02809342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.72321131
PAW double counting = 64175.07800049 -64311.22377328
entropy T*S EENTRO = -0.10946163
eigenvalues EBANDS = -6335.09324066
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28414685 eV
energy without entropy = -1276.17468521 energy(sigma->0) = -1276.24765964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1571644E-03 (-0.2433211E-02)
number of electron 691.9999944 magnetization
augmentation part 28.4742972 magnetization
Broyden mixing:
rms(total) = 0.24930E-01 rms(broyden)= 0.24555E-01
rms(prec ) = 0.49926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.2970 2.2970 1.3773 0.8956 0.8956 0.7517 0.5346 0.5346 0.4224 0.2040
0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47055.86985540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2590.84673639
PAW double counting = 64144.51757973 -64280.64543974
entropy T*S EENTRO = -0.11084160
eigenvalues EBANDS = -6326.39137942
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28398968 eV
energy without entropy = -1276.17314808 energy(sigma->0) = -1276.24704248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1685138E-02 (-0.7358591E-03)
number of electron 691.9999944 magnetization
augmentation part 28.4702321 magnetization
Broyden mixing:
rms(total) = 0.18771E-01 rms(broyden)= 0.18738E-01
rms(prec ) = 0.36745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
2.4696 2.4696 1.4975 1.1379 0.8794 0.8794 0.6604 0.5185 0.5185 0.4153
0.2039 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47067.83244475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.02157579
PAW double counting = 64109.32707220 -64245.43994854
entropy T*S EENTRO = -0.11224930
eigenvalues EBANDS = -6314.61889058
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28567482 eV
energy without entropy = -1276.17342552 energy(sigma->0) = -1276.24825839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1516706E-02 (-0.4469115E-03)
number of electron 691.9999944 magnetization
augmentation part 28.4671832 magnetization
Broyden mixing:
rms(total) = 0.12525E-01 rms(broyden)= 0.12487E-01
rms(prec ) = 0.24264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.5711 2.5711 1.5800 1.3525 0.9034 0.9034 0.6379 0.6379 0.5198 0.5198
0.4102 0.3263 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47078.63107208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.19153388
PAW double counting = 64090.09008242 -64226.19745745
entropy T*S EENTRO = -0.11037633
eigenvalues EBANDS = -6303.99911232
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28719153 eV
energy without entropy = -1276.17681519 energy(sigma->0) = -1276.25039942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1937660E-02 (-0.2368739E-03)
number of electron 691.9999944 magnetization
augmentation part 28.4687397 magnetization
Broyden mixing:
rms(total) = 0.13921E-01 rms(broyden)= 0.13859E-01
rms(prec ) = 0.22190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
2.6821 2.6821 1.6329 1.6329 0.9696 0.9696 0.7299 0.7299 0.2039 0.5176
0.5176 0.3259 0.4123 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47084.76911025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.26765635
PAW double counting = 64078.65336030 -64214.75738137
entropy T*S EENTRO = -0.11177144
eigenvalues EBANDS = -6297.94109313
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.28912919 eV
energy without entropy = -1276.17735775 energy(sigma->0) = -1276.25187204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1821659E-02 (-0.1438981E-03)
number of electron 691.9999944 magnetization
augmentation part 28.4661133 magnetization
Broyden mixing:
rms(total) = 0.92692E-02 rms(broyden)= 0.91899E-02
rms(prec ) = 0.15336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
3.4245 2.4435 2.0017 1.6249 0.9729 0.9729 0.8748 0.7700 0.6135 0.5142
0.5142 0.2039 0.3260 0.4196 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47088.95079944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30490760
PAW double counting = 64067.40816535 -64203.51258965
entropy T*S EENTRO = -0.11030379
eigenvalues EBANDS = -6293.79954127
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29095085 eV
energy without entropy = -1276.18064706 energy(sigma->0) = -1276.25418292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1523695E-02 (-0.6973294E-04)
number of electron 691.9999944 magnetization
augmentation part 28.4668294 magnetization
Broyden mixing:
rms(total) = 0.46121E-02 rms(broyden)= 0.45862E-02
rms(prec ) = 0.85116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
4.1417 2.3127 2.3127 1.6149 1.2207 0.9351 0.9351 0.7093 0.7093 0.5208
0.5208 0.2039 0.4992 0.3259 0.4147 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47091.90837194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.32227680
PAW double counting = 64058.44347153 -64194.54605969
entropy T*S EENTRO = -0.11165040
eigenvalues EBANDS = -6290.86135120
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29247454 eV
energy without entropy = -1276.18082415 energy(sigma->0) = -1276.25525774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1024754E-02 (-0.2974525E-04)
number of electron 691.9999944 magnetization
augmentation part 28.4672323 magnetization
Broyden mixing:
rms(total) = 0.50967E-02 rms(broyden)= 0.50685E-02
rms(prec ) = 0.73175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
4.8069 2.2967 2.2967 1.8226 1.3049 0.9467 0.9467 0.8725 0.7775 0.6095
0.5144 0.5144 0.2039 0.4636 0.4164 0.3260 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47093.35019783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.32152888
PAW double counting = 64054.34966745 -64190.45163411
entropy T*S EENTRO = -0.11045443
eigenvalues EBANDS = -6289.42161961
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29349930 eV
energy without entropy = -1276.18304487 energy(sigma->0) = -1276.25668115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6286795E-03 (-0.1451185E-04)
number of electron 691.9999944 magnetization
augmentation part 28.4666390 magnetization
Broyden mixing:
rms(total) = 0.25785E-02 rms(broyden)= 0.25413E-02
rms(prec ) = 0.41802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
5.4791 2.3496 2.3496 2.1113 1.5379 1.0024 1.0024 0.8924 0.8924 0.6720
0.6467 0.5125 0.5125 0.2039 0.4510 0.4209 0.3260 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.03297470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.31428648
PAW double counting = 64055.92126149 -64192.02110436
entropy T*S EENTRO = -0.11098794
eigenvalues EBANDS = -6288.73381931
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29412797 eV
energy without entropy = -1276.18314004 energy(sigma->0) = -1276.25713200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5181684E-03 (-0.9279198E-05)
number of electron 691.9999944 magnetization
augmentation part 28.4669256 magnetization
Broyden mixing:
rms(total) = 0.24725E-02 rms(broyden)= 0.24549E-02
rms(prec ) = 0.36309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
6.0651 2.8030 2.3426 2.1844 1.6240 1.1577 0.9766 0.9227 0.9227 0.7432
0.7432 0.6212 0.5118 0.5118 0.2039 0.4469 0.4218 0.3260 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.36152230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30569697
PAW double counting = 64058.24215456 -64194.34137847
entropy T*S EENTRO = -0.11074596
eigenvalues EBANDS = -6288.39806131
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29464614 eV
energy without entropy = -1276.18390018 energy(sigma->0) = -1276.25773082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2046861E-03 (-0.5512995E-05)
number of electron 691.9999944 magnetization
augmentation part 28.4665927 magnetization
Broyden mixing:
rms(total) = 0.19796E-02 rms(broyden)= 0.19569E-02
rms(prec ) = 0.27812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
6.3297 2.9339 2.3783 2.1205 1.8367 1.2549 1.0187 1.0187 0.8635 0.8635
0.2039 0.7065 0.6564 0.6409 0.5120 0.5120 0.4453 0.4230 0.3260 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.49016770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30234383
PAW double counting = 64060.05162005 -64196.15123040
entropy T*S EENTRO = -0.11085126
eigenvalues EBANDS = -6288.26577569
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29485083 eV
energy without entropy = -1276.18399957 energy(sigma->0) = -1276.25790041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5608828E-04 (-0.2309541E-05)
number of electron 691.9999944 magnetization
augmentation part 28.4667240 magnetization
Broyden mixing:
rms(total) = 0.68853E-03 rms(broyden)= 0.67238E-03
rms(prec ) = 0.11237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
6.6537 3.3554 2.4015 2.1133 2.1133 1.2864 1.2864 0.9535 0.9535 0.8557
0.7537 0.7537 0.2039 0.5127 0.5127 0.5715 0.5715 0.4460 0.4229 0.3260
0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.52808373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30282001
PAW double counting = 64059.98216269 -64196.08217172
entropy T*S EENTRO = -0.11083111
eigenvalues EBANDS = -6288.22801343
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29490692 eV
energy without entropy = -1276.18407581 energy(sigma->0) = -1276.25796322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3571140E-04 (-0.6744747E-06)
number of electron 691.9999944 magnetization
augmentation part 28.4667284 magnetization
Broyden mixing:
rms(total) = 0.32035E-03 rms(broyden)= 0.31994E-03
rms(prec ) = 0.51151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
6.8480 3.7066 2.3520 2.2092 2.2092 1.5535 1.1279 0.9519 0.9519 0.9069
0.8664 0.8664 0.2039 0.6748 0.5996 0.5123 0.5123 0.5369 0.4468 0.4227
0.3260 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.53999049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30289169
PAW double counting = 64060.06702809 -64196.16737168
entropy T*S EENTRO = -0.11077950
eigenvalues EBANDS = -6288.21593110
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29494263 eV
energy without entropy = -1276.18416313 energy(sigma->0) = -1276.25801613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1186131E-04 (-0.2278876E-06)
number of electron 691.9999944 magnetization
augmentation part 28.4667242 magnetization
Broyden mixing:
rms(total) = 0.21322E-03 rms(broyden)= 0.21056E-03
rms(prec ) = 0.33331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
7.0309 4.0222 2.3971 2.3971 2.0054 1.7796 1.2172 1.2172 0.9349 0.9349
0.2039 0.8070 0.8070 0.7090 0.7090 0.5122 0.5122 0.5603 0.5603 0.3260
0.4463 0.4227 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.55015949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30314665
PAW double counting = 64060.05385602 -64196.15412559
entropy T*S EENTRO = -0.11082890
eigenvalues EBANDS = -6288.20605354
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29495449 eV
energy without entropy = -1276.18412559 energy(sigma->0) = -1276.25801152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5193582E-05 (-0.1170301E-06)
number of electron 691.9999944 magnetization
augmentation part 28.4667242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = 18466.86230558
-Hartree energ DENC = -47094.54779781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2591.30344181
PAW double counting = 64059.96376650 -64196.06400038
entropy T*S EENTRO = -0.11080663
eigenvalues EBANDS = -6288.20877353
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1276.29495968 eV
energy without entropy = -1276.18415306 energy(sigma->0) = -1276.25802414
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -56.7282 2 -55.1359 3 -55.4422 4 -57.2581 5 -55.0615
6 -55.0805 7 -55.1686 8 -55.9614 9 -56.8250 10 -56.7887
11 -55.4623 12 -54.1768 13 -53.8776 14 -55.5054 15 -53.9000
16 -54.9966 17 -55.5102 18 -54.5058 19 -54.3823 20 -55.3981
21 -54.1666 22 -53.9861 23 -56.9694 24 -55.1346 25 -55.0846
26 -56.9339 27 -54.6401 28 -55.0847 29 -55.1388 30 -55.0854
31 -57.0904 32 -57.1703 33 -55.9400 34 -54.4356 35 -55.4339
36 -56.9823 37 -54.6985 38 -54.5995 39 -56.9365 40 -55.2918
41 -55.0471 42 -58.3794 43 -57.0858 44 -55.0827 45 -57.3455
46 -55.3326 47 -55.2269 48 -56.9278 49 -54.9992 50 -56.4268
51 -55.3958 52 -55.5440 53 -57.4237 54 -60.8236 55 -56.0878
56 -54.3680 57 -56.0055 58 -56.5906 59 -54.7545 60 -54.6680
61 -55.4480 62 -53.9855 63 -54.0136 64 -55.1904 65 -53.7339
66 -53.9630 67 -56.5270 68 -54.6298 69 -55.0560 70 -57.1825
71 -54.5722 72 -54.6637 73 -54.6616 74 -54.5130 75 -57.0280
76 -56.8642 77 -56.6709 78 -55.9133 79 -56.0483 80 -55.4530
81 -54.8408 82 -54.5304 83 -59.1000 84 -56.6063 85 -54.6277
86 -55.6081 87 -54.6091 88 -55.0142 89 -56.8142 90 -54.6903
91 -54.7714 92 -56.7030 93 -54.6801 94 -56.1223 95 -57.9931
96 -56.3581 97 -57.8895 98 -58.9236 99 -55.7852 100 -54.5783
101 -55.3941 102 -56.7185 103 -55.1234 104 -54.6697 105 -56.0832
106 -54.5795 107 -54.4412 108 -54.4011 109 -54.3726 110 -54.5143
111 -70.3537 112 -70.6238 113 -70.6077 114 -70.6737 115 -70.8941
116 -71.5234 117 -70.7622 118 -71.0808 119 -70.6407 120 -71.6551
121 -76.8518 122 -75.6213 123 -76.4658 124 -75.2222 125 -74.9045
126 -78.0827 127 -75.2946 128 -75.2699 129 -75.3486 130 -75.8269
131 -76.9916 132 -80.9769 133 -75.1151 134 -75.5413 135 -78.3201
136 -80.0182 137 -74.9364 138 -78.9975 139 -75.3414 140 -75.0447
141 -78.0555 142 -75.3182 143 -74.9500 144 -75.3803 145 -79.9364
146 -41.0859 147 -39.3481 148 -37.1292 149 -37.7290 150 -38.5466
151 -38.1948 152 -40.5316 153 -38.0143 154 -37.1248 155 -37.4157
156 -38.2632 157 -38.1984 158 -37.4379 159 -38.7794 160 -37.8724
161 -37.4991 162 -38.1685 163 -37.9145 164 -41.3080 165 -38.7050
166 -38.8888 167 -38.6253 168 -37.8203 169 -40.9655 170 -37.9032
171 -38.0937 172 -37.3305 173 -37.4798 174 -37.1300 175 -38.8073
176 -37.4223 177 -37.4700 178 -38.8816 179 -39.5685 180 -38.0339
181 -37.4808 182 -42.3687 183 -37.7841 184 -37.4499 185 -38.3191
186 -38.4762 187 -38.3817 188 -41.0622 189 -41.9678 190 -38.5957
191 -37.5900 192 -37.7556 193 -37.5348 194 -37.7017 195 -37.9325
196 -40.4144 197 -37.6538
E-fermi : 0.6616 XC(G=0): -6.9461 alpha+bet : -6.2188
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.8872 2.00000
2 -29.5595 2.00000
3 -27.3457 2.00000
4 -25.5656 2.00000
5 -24.2146 2.00000
6 -23.3360 2.00000
7 -23.2885 2.00000
8 -22.9551 2.00000
9 -21.9443 2.00000
10 -21.8982 2.00000
11 -21.8121 2.00000
12 -21.5480 2.00000
13 -20.9127 2.00000
14 -20.7964 2.00000
15 -20.7401 2.00000
16 -20.6417 2.00000
17 -20.5549 2.00000
18 -20.5204 2.00000
19 -20.4714 2.00000
20 -20.4153 2.00000
21 -20.2495 2.00000
22 -20.0583 2.00000
23 -19.9985 2.00000
24 -19.9732 2.00000
25 -19.9414 2.00000
26 -19.8780 2.00000
27 -19.8379 2.00000
28 -19.7837 2.00000
29 -19.6597 2.00000
30 -19.6272 2.00000
31 -19.5053 2.00000
32 -19.4266 2.00000
33 -19.2729 2.00000
34 -19.1966 2.00000
35 -18.9402 2.00000
36 -18.7595 2.00000
37 -18.6587 2.00000
38 -18.6383 2.00000
39 -18.5573 2.00000
40 -18.5086 2.00000
41 -18.3872 2.00000
42 -17.9326 2.00000
43 -17.7779 2.00000
44 -17.7139 2.00000
45 -17.6546 2.00000
46 -17.5731 2.00000
47 -17.5206 2.00000
48 -17.5055 2.00000
49 -17.2834 2.00000
50 -17.2028 2.00000
51 -17.0658 2.00000
52 -16.9435 2.00000
53 -16.8301 2.00000
54 -16.5638 2.00000
55 -16.4983 2.00000
56 -16.3038 2.00000
57 -16.2367 2.00000
58 -16.1366 2.00000
59 -15.9883 2.00000
60 -15.9026 2.00000
61 -15.7827 2.00000
62 -15.7557 2.00000
63 -15.4889 2.00000
64 -15.3475 2.00000
65 -15.3057 2.00000
66 -15.1133 2.00000
67 -15.0594 2.00000
68 -14.9969 2.00000
69 -14.9142 2.00000
70 -14.8736 2.00000
71 -14.7666 2.00000
72 -14.7291 2.00000
73 -14.6525 2.00000
74 -14.5401 2.00000
75 -14.4095 2.00000
76 -14.3495 2.00000
77 -14.2627 2.00000
78 -14.2534 2.00000
79 -14.1262 2.00000
80 -14.0795 2.00000
81 -13.9822 2.00000
82 -13.9233 2.00000
83 -13.9157 2.00000
84 -13.7746 2.00000
85 -13.7527 2.00000
86 -13.5353 2.00000
87 -13.3874 2.00000
88 -13.3071 2.00000
89 -13.1234 2.00000
90 -12.9473 2.00000
91 -12.8654 2.00000
92 -12.8418 2.00000
93 -12.5807 2.00000
94 -12.5340 2.00000
95 -12.4762 2.00000
96 -12.4610 2.00000
97 -12.3170 2.00000
98 -12.2774 2.00000
99 -12.1482 2.00000
100 -12.0600 2.00000
101 -11.9647 2.00000
102 -11.8767 2.00000
103 -11.7976 2.00000
104 -11.7234 2.00000
105 -11.6888 2.00000
106 -11.5927 2.00000
107 -11.5425 2.00000
108 -11.4924 2.00000
109 -11.4250 2.00000
110 -11.3171 2.00000
111 -11.2163 2.00000
112 -11.1955 2.00000
113 -11.1047 2.00000
114 -11.0517 2.00000
115 -10.9686 2.00000
116 -10.8941 2.00000
117 -10.8487 2.00000
118 -10.7783 2.00000
119 -10.7053 2.00000
120 -10.6846 2.00000
121 -10.5950 2.00000
122 -10.5647 2.00000
123 -10.4834 2.00000
124 -10.3152 2.00000
125 -10.2995 2.00000
126 -10.2192 2.00000
127 -10.1260 2.00000
128 -10.0775 2.00000
129 -10.0575 2.00000
130 -9.9697 2.00000
131 -9.9023 2.00000
132 -9.8467 2.00000
133 -9.8043 2.00000
134 -9.7405 2.00000
135 -9.6632 2.00000
136 -9.5945 2.00000
137 -9.5474 2.00000
138 -9.5008 2.00000
139 -9.4219 2.00000
140 -9.3152 2.00000
141 -9.2397 2.00000
142 -9.1911 2.00000
143 -9.1262 2.00000
144 -9.0935 2.00000
145 -8.9272 2.00000
146 -8.8941 2.00000
147 -8.8550 2.00000
148 -8.8257 2.00000
149 -8.7680 2.00000
150 -8.7469 2.00000
151 -8.6565 2.00000
152 -8.6182 2.00000
153 -8.5633 2.00000
154 -8.4823 2.00000
155 -8.4168 2.00000
156 -8.3605 2.00000
157 -8.2835 2.00000
158 -8.2360 2.00000
159 -8.1855 2.00000
160 -8.1156 2.00000
161 -8.0666 2.00000
162 -8.0214 2.00000
163 -7.9975 2.00000
164 -7.9374 2.00000
165 -7.8659 2.00000
166 -7.8255 2.00000
167 -7.7432 2.00000
168 -7.7313 2.00000
169 -7.7149 2.00000
170 -7.6788 2.00000
171 -7.6124 2.00000
172 -7.5926 2.00000
173 -7.5006 2.00000
174 -7.4039 2.00000
175 -7.3961 2.00000
176 -7.3665 2.00000
177 -7.3049 2.00000
178 -7.2664 2.00000
179 -7.2404 2.00000
180 -7.2261 2.00000
181 -7.1994 2.00000
182 -7.1501 2.00000
183 -7.0748 2.00000
184 -7.0440 2.00000
185 -6.9963 2.00000
186 -6.9429 2.00000
187 -6.9213 2.00000
188 -6.9111 2.00000
189 -6.8772 2.00000
190 -6.8364 2.00000
191 -6.8110 2.00000
192 -6.7971 2.00000
193 -6.7386 2.00000
194 -6.7074 2.00000
195 -6.6517 2.00000
196 -6.6364 2.00000
197 -6.6132 2.00000
198 -6.5790 2.00000
199 -6.5645 2.00000
200 -6.5129 2.00000
201 -6.4405 2.00000
202 -6.4322 2.00000
203 -6.3420 2.00000
204 -6.2923 2.00000
205 -6.2628 2.00000
206 -6.2094 2.00000
207 -6.1862 2.00000
208 -6.1572 2.00000
209 -6.1491 2.00000
210 -6.1181 2.00000
211 -6.0754 2.00000
212 -6.0466 2.00000
213 -5.9942 2.00000
214 -5.9762 2.00000
215 -5.9261 2.00000
216 -5.9250 2.00000
217 -5.8993 2.00000
218 -5.8668 2.00000
219 -5.8192 2.00000
220 -5.7611 2.00000
221 -5.7485 2.00000
222 -5.7145 2.00000
223 -5.7094 2.00000
224 -5.6821 2.00000
225 -5.6744 2.00000
226 -5.6495 2.00000
227 -5.6195 2.00000
228 -5.5433 2.00000
229 -5.5389 2.00000
230 -5.4945 2.00000
231 -5.4636 2.00000
232 -5.3880 2.00000
233 -5.3687 2.00000
234 -5.3202 2.00000
235 -5.2920 2.00000
236 -5.2725 2.00000
237 -5.2571 2.00000
238 -5.2308 2.00000
239 -5.1754 2.00000
240 -5.1565 2.00000
241 -5.1148 2.00000
242 -5.0970 2.00000
243 -5.0276 2.00000
244 -5.0056 2.00000
245 -4.9690 2.00000
246 -4.9242 2.00000
247 -4.8949 2.00000
248 -4.8641 2.00000
249 -4.8088 2.00000
250 -4.7971 2.00000
251 -4.7670 2.00000
252 -4.7536 2.00000
253 -4.6351 2.00000
254 -4.6261 2.00000
255 -4.6138 2.00000
256 -4.5858 2.00000
257 -4.5625 2.00000
258 -4.4745 2.00000
259 -4.4514 2.00000
260 -4.4407 2.00000
261 -4.3917 2.00000
262 -4.3701 2.00000
263 -4.3170 2.00000
264 -4.2396 2.00000
265 -4.2172 2.00000
266 -4.1613 2.00000
267 -4.1095 2.00000
268 -4.0842 2.00000
269 -4.0264 2.00000
270 -3.9895 2.00000
271 -3.9449 2.00000
272 -3.8799 2.00000
273 -3.8087 2.00000
274 -3.7754 2.00000
275 -3.7345 2.00000
276 -3.6720 2.00000
277 -3.6330 2.00000
278 -3.5658 2.00000
279 -3.4476 2.00000
280 -3.4371 2.00000
281 -3.3755 2.00000
282 -3.2626 2.00000
283 -3.2188 2.00000
284 -3.1494 2.00000
285 -3.0886 2.00000
286 -3.0699 2.00000
287 -3.0351 2.00000
288 -2.9746 2.00000
289 -2.8822 2.00000
290 -2.8391 2.00000
291 -2.7094 2.00000
292 -2.6920 2.00000
293 -2.6840 2.00000
294 -2.5945 2.00000
295 -2.5289 2.00000
296 -2.4512 2.00000
297 -2.3947 2.00000
298 -2.3783 2.00000
299 -2.2821 2.00000
300 -2.2517 2.00000
301 -2.2037 2.00000
302 -2.1210 2.00000
303 -2.0934 2.00000
304 -2.0775 2.00000
305 -2.0257 2.00000
306 -1.9879 2.00000
307 -1.9376 2.00000
308 -1.8993 2.00000
309 -1.8727 2.00000
310 -1.8099 2.00000
311 -1.7614 2.00000
312 -1.7555 2.00000
313 -1.7109 2.00000
314 -1.6713 2.00000
315 -1.6494 2.00000
316 -1.6344 2.00000
317 -1.5512 2.00000
318 -1.5288 2.00000
319 -1.5205 2.00000
320 -1.4575 2.00000
321 -1.4500 2.00000
322 -1.3950 2.00000
323 -1.3145 2.00000
324 -1.2573 2.00000
325 -1.1741 2.00000
326 -1.1527 2.00000
327 -1.1232 2.00000
328 -1.0530 2.00000
329 -0.9394 2.00000
330 -0.8678 2.00000
331 -0.8004 2.00000
332 -0.7607 2.00000
333 -0.6916 2.00000
334 -0.5961 2.00000
335 -0.5240 2.00000
336 -0.4872 2.00000
337 -0.3248 2.00000
338 -0.1050 2.00000
339 0.0083 2.00004
340 0.1021 2.00055
341 0.1968 2.00490
342 0.3644 2.05652
343 0.4635 2.04822
344 0.5049 1.97140
345 0.5966 1.51942
346 0.6668 0.95637
347 0.6800 0.84508
348 0.7079 0.61956
349 0.8027 0.07635
350 0.9244 -0.06876
351 1.0201 -0.02944
352 1.2587 -0.00020
353 1.3422 -0.00002
354 1.5407 -0.00000
355 1.6710 -0.00000
356 1.6832 -0.00000
357 1.7467 -0.00000
358 1.7844 -0.00000
359 1.9923 -0.00000
360 2.0470 -0.00000
361 2.2050 -0.00000
362 2.3210 -0.00000
363 2.5246 -0.00000
364 2.6130 -0.00000
365 2.7383 -0.00000
366 2.8707 -0.00000
367 2.9834 -0.00000
368 2.9895 -0.00000
369 3.0225 -0.00000
370 3.0511 -0.00000
371 3.1194 -0.00000
372 3.2035 -0.00000
373 3.2654 -0.00000
374 3.3028 -0.00000
375 3.4277 -0.00000
376 3.5117 -0.00000
377 3.5848 -0.00000
378 3.6729 -0.00000
379 3.7457 -0.00000
380 3.7945 -0.00000
381 3.8314 -0.00000
382 3.8660 -0.00000
383 3.9078 -0.00000
384 3.9837 -0.00000
385 4.1061 -0.00000
386 4.1920 -0.00000
387 4.2487 -0.00000
388 4.2695 -0.00000
389 4.3305 -0.00000
390 4.3514 -0.00000
391 4.4039 -0.00000
392 4.4454 -0.00000
393 4.5007 -0.00000
394 4.5441 -0.00000
395 4.5777 -0.00000
396 4.6262 -0.00000
397 4.6936 -0.00000
398 4.7557 -0.00000
399 4.7999 -0.00000
400 4.8366 -0.00000
401 4.8802 -0.00000
402 4.9209 -0.00000
403 4.9831 -0.00000
404 5.0234 -0.00000
405 5.1130 -0.00000
406 5.1962 -0.00000
407 5.2611 -0.00000
408 5.2914 -0.00000
409 5.3245 -0.00000
410 5.3651 -0.00000
411 5.3743 -0.00000
412 5.4000 -0.00000
413 5.4857 -0.00000
414 5.5425 -0.00000
415 5.5594 -0.00000
416 5.5862 -0.00000
417 5.6410 -0.00000
418 5.6860 -0.00000
419 5.7495 -0.00000
420 5.7755 -0.00000
421 5.8378 -0.00000
422 5.8486 -0.00000
423 5.8933 -0.00000
424 5.9301 -0.00000
425 5.9624 -0.00000
426 6.0430 0.00000
427 6.0737 0.00000
428 6.1400 0.00000
429 6.1739 0.00000
430 6.2213 0.00000
431 6.2735 0.00000
432 6.3398 0.00000
433 6.3803 0.00000
434 6.4074 0.00000
435 6.4283 0.00000
436 6.4779 0.00000
437 6.5188 0.00000
438 6.5434 0.00000
439 6.5933 0.00000
440 6.6129 0.00000
441 6.6497 0.00000
442 6.6844 0.00000
443 6.7134 0.00000
444 6.7252 0.00000
445 6.7676 0.00000
446 6.8074 0.00000
447 6.8863 0.00000
448 6.9344 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
10.108 13.439 0.001 -0.004 -0.002 -0.002 0.011 0.007
13.439 17.868 0.001 -0.005 -0.003 -0.002 0.015 0.009
0.001 0.001 -4.280 0.002 -0.005 8.390 -0.004 0.009
-0.004 -0.005 0.002 -4.275 -0.000 -0.004 8.380 -0.001
-0.002 -0.003 -0.005 -0.000 -4.276 0.009 -0.001 8.382
-0.002 -0.002 8.390 -0.004 0.009 -18.581 0.008 -0.015
0.011 0.015 -0.004 8.380 -0.001 0.008 -18.562 0.002
0.007 0.009 0.009 -0.001 8.382 -0.015 0.002 -18.565
total augmentation occupancy for first ion, spin component: 1
6.531 -2.834 -0.101 -0.033 -0.113 -0.030 -0.014 -0.036
-2.834 1.374 0.064 0.086 0.088 0.020 0.013 0.025
-0.101 0.064 1.386 0.013 0.191 0.123 -0.010 0.046
-0.033 0.086 0.013 1.422 0.111 -0.010 0.118 0.018
-0.113 0.088 0.191 0.111 1.353 0.046 0.018 0.100
-0.030 0.020 0.123 -0.010 0.046 0.014 -0.001 0.007
-0.014 0.013 -0.010 0.118 0.018 -0.001 0.011 0.002
-0.036 0.025 0.046 0.018 0.100 0.007 0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29346 900.29346 900.29346
Ewald -3795.23716 10350.54964 11911.27877 5303.30287 -986.20502 -1441.18166
Hartree 6544.19279 19439.68245 21110.72349 3283.11238 -486.82342 -1086.38902
E(xc) -2787.10065 -2783.57447 -2785.72123 9.85453 -2.07462 -0.86600
Local -11451.12948-38456.64662-41748.82081 -8337.85360 1375.98871 2488.43444
n-local -1230.48784 -1229.22871 -1219.92805 1.09167 0.14770 -2.66354
augment 130.39732 132.75408 134.82190 -5.49702 3.97416 1.05520
Kinetic 11817.82234 11810.98193 11818.74037 -329.73688 86.83858 46.26337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 128.7507736 164.8117634 121.3879036 -75.7260390 -8.1539132 4.6527917
in kB 84.3890590 108.0250568 79.5631023 -49.6342585 -5.3444422 3.0496494
external PRESSURE = 90.6590727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.41
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.470739210 13.470739210 0.074234976 0.074234976 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.682E+02 0.143E+03 -.514E+02 0.705E+02 -.145E+03 0.551E+02 -.127E+01 -.292E+00 -.431E+01 -.172E-03 0.753E-04 0.566E-04
-.989E+02 0.252E+03 -.251E+02 0.100E+03 -.253E+03 0.194E+02 -.733E+00 0.788E+00 -.112E+01 -.134E-03 -.494E-05 0.363E-03
-.791E+02 0.152E+03 -.695E+02 0.765E+02 -.153E+03 0.701E+02 -.124E+01 -.334E+00 -.232E+01 -.260E-03 -.609E-03 0.348E-03
-.127E+02 0.154E+03 -.309E+02 0.128E+02 -.158E+03 0.341E+02 -.243E+01 0.140E+01 -.502E+01 -.267E-03 -.503E-03 -.171E-03
-.206E+03 0.675E+02 -.165E+03 0.204E+03 -.660E+02 0.168E+03 0.631E+00 -.439E+01 -.254E+01 -.184E-03 -.113E-02 0.953E-03
-.309E+03 0.119E+03 -.893E+02 0.312E+03 -.121E+03 0.909E+02 0.165E+01 -.495E+00 0.191E+01 0.105E-03 -.551E-03 0.108E-02
-.236E+03 0.311E+03 -.673E+02 0.242E+03 -.312E+03 0.698E+02 0.223E+01 -.160E+01 0.131E+01 0.162E-03 0.257E-03 0.848E-03
-.160E+03 0.370E+03 -.316E+02 0.166E+03 -.379E+03 0.292E+02 -.404E+01 0.735E+01 0.279E+01 -.297E-04 0.438E-03 0.564E-03
-.224E+03 0.277E+03 -.183E+02 0.224E+03 -.278E+03 0.149E+02 0.144E+01 0.284E+00 0.407E+01 0.154E-04 0.121E-03 0.133E-03
-.325E+03 0.811E+02 -.390E+02 0.327E+03 -.791E+02 0.349E+02 -.268E-01 0.436E+00 0.440E+01 0.930E-04 -.601E-03 0.774E-04
-.354E+03 0.162E+03 0.829E+02 0.357E+03 -.161E+03 -.798E+02 -.989E+00 -.156E+01 -.712E+01 0.236E-03 -.419E-03 -.403E-03
-.398E+03 -.339E+02 0.125E+03 0.401E+03 0.363E+02 -.126E+03 -.260E+01 -.204E+01 0.101E+01 -.110E-03 -.608E-03 -.218E-03
-.368E+03 -.384E+02 0.139E+03 0.371E+03 0.408E+02 -.139E+03 -.235E+01 -.315E+01 -.955E+00 -.733E-04 -.442E-03 -.153E-03
-.279E+03 0.123E+03 0.112E+03 0.280E+03 -.124E+03 -.117E+03 0.165E+00 0.207E+01 0.650E+01 0.216E-03 -.334E-03 -.291E-03
-.269E+03 0.263E+03 0.189E+02 0.269E+03 -.265E+03 -.150E+02 0.345E+01 0.290E+01 -.218E+01 0.345E-03 -.351E-03 -.235E-03
-.276E+03 0.342E+03 0.116E+03 0.278E+03 -.346E+03 -.116E+03 0.630E+00 0.230E+01 0.504E+00 0.310E-03 -.347E-03 -.364E-03
-.251E+03 -.678E+01 0.164E+03 0.255E+03 0.113E+02 -.164E+03 -.551E+01 -.430E+01 -.174E+01 0.162E-03 -.347E-03 -.428E-03
-.216E+03 0.601E+02 0.128E+03 0.216E+03 -.638E+02 -.131E+03 -.253E+01 0.583E+01 -.143E+01 0.392E-03 -.549E-03 -.330E-03
-.223E+03 -.636E+02 0.495E+02 0.228E+03 0.638E+02 -.480E+02 -.291E+01 0.215E+01 -.358E+01 0.640E-03 -.308E-03 -.167E-03
-.137E+03 -.106E+03 0.104E+03 0.134E+03 0.102E+03 -.106E+03 0.453E+01 0.458E+01 0.268E+01 0.493E-03 0.362E-04 -.240E-03
-.142E+03 -.187E+03 0.223E+03 0.142E+03 0.190E+03 -.225E+03 0.493E+00 -.245E+01 0.207E+01 0.216E-03 0.112E-03 -.239E-03
-.184E+03 -.161E+03 0.230E+03 0.181E+03 0.163E+03 -.233E+03 0.268E+01 -.136E+01 0.309E+01 0.772E-05 -.159E-03 -.355E-03
-.295E+02 -.657E+02 -.496E+02 0.325E+02 0.659E+02 0.533E+02 -.246E+01 -.335E+01 -.169E+01 0.645E-03 -.931E-04 0.399E-04
0.389E+02 0.115E+02 -.838E+02 -.386E+02 -.122E+02 0.842E+02 -.102E+01 -.121E+01 -.651E+00 0.455E-03 0.662E-04 -.214E-03
0.909E+02 -.258E+02 -.119E+02 -.913E+02 0.263E+02 0.112E+02 -.106E+01 -.203E+01 -.484E+00 0.393E-03 0.267E-03 -.406E-03
0.223E+02 -.476E+02 0.186E+02 -.218E+02 0.517E+02 -.198E+02 -.282E+01 -.329E+01 -.176E+01 0.375E-03 0.560E-03 -.578E-03
0.148E+03 -.158E+02 -.132E+02 -.150E+03 0.188E+02 0.952E+01 0.177E+01 -.291E+01 0.411E+01 0.216E-03 0.217E-03 -.371E-03
0.159E+03 0.917E+01 -.880E+02 -.159E+03 -.878E+01 0.873E+02 0.114E+01 0.181E+01 0.142E+01 0.798E-04 0.335E-03 -.947E-04
0.101E+03 0.269E+02 -.151E+03 -.100E+03 -.272E+02 0.151E+03 0.868E+00 0.149E+01 0.738E+00 -.385E-04 0.325E-03 -.133E-03
0.481E+02 0.463E+02 -.130E+03 -.469E+02 -.481E+02 0.132E+03 -.954E+00 0.177E+01 -.239E+01 0.164E-03 0.128E-03 -.327E-03
0.105E+03 0.678E+01 -.145E+03 -.106E+03 -.112E+02 0.146E+03 0.260E+01 0.346E+01 0.204E+01 -.554E-03 0.279E-03 0.165E-04
0.186E+03 0.468E+02 -.166E+03 -.188E+03 -.492E+02 0.163E+03 0.230E+01 0.428E+01 0.144E+01 -.379E-03 0.512E-04 -.405E-04
0.160E+03 0.893E+02 -.191E+03 -.158E+03 -.866E+02 0.193E+03 -.323E+01 -.560E+01 -.207E+01 -.549E-03 0.372E-04 0.188E-03
0.113E+03 0.210E+03 -.217E+03 -.114E+03 -.214E+03 0.220E+03 -.743E+00 0.304E+01 -.212E+01 -.391E-03 0.217E-03 0.405E-03
0.153E+03 0.217E+03 -.193E+03 -.156E+03 -.219E+03 0.202E+03 -.209E+01 0.164E+01 -.890E+01 0.532E-04 0.183E-03 0.512E-03
0.226E+03 0.589E+02 -.120E+03 -.236E+03 -.597E+02 0.120E+03 0.730E+01 0.302E+01 0.137E+01 0.736E-04 -.653E-04 0.458E-03
0.268E+03 -.273E+02 -.729E+02 -.271E+03 0.310E+02 0.699E+02 0.101E+01 -.323E+01 0.274E+01 -.241E-03 -.110E-03 0.238E-03
0.271E+03 -.107E+00 -.112E+03 -.275E+03 0.183E+01 0.108E+03 0.210E+01 -.594E+00 0.345E+01 -.459E-03 -.309E-04 0.127E-03
0.832E+02 -.388E+02 -.202E+02 -.842E+02 0.396E+02 0.255E+02 -.130E+01 -.910E+00 -.691E+01 0.293E-03 -.561E-03 0.666E-04
-.130E+03 -.188E+03 0.281E+02 0.133E+03 0.191E+03 -.292E+02 -.327E+01 -.243E+01 0.117E+01 0.861E-04 -.885E-03 0.149E-03
-.211E+03 -.235E+03 0.417E+02 0.216E+03 0.239E+03 -.429E+02 -.341E+01 -.452E+01 -.154E+00 -.319E-04 -.468E-03 -.675E-04
-.645E+02 -.185E+03 0.852E+02 0.659E+02 0.192E+03 -.880E+02 0.559E+00 -.520E+01 0.763E+01 0.115E-03 0.189E-04 -.290E-03
0.244E+03 0.141E+03 0.205E+03 -.253E+03 -.141E+03 -.211E+03 0.105E+02 -.250E+01 0.977E+00 -.322E-04 -.269E-03 -.420E-03
0.253E+03 0.153E+03 0.566E+02 -.254E+03 -.157E+03 -.600E+02 0.193E+01 0.352E+01 0.192E+01 0.206E-03 -.410E-03 -.223E-03
0.457E+02 -.177E+03 -.455E+02 -.410E+02 0.190E+03 0.527E+02 0.751E-01 -.516E+01 -.483E+01 -.218E-03 -.445E-05 0.816E-04
0.193E+03 -.134E+03 0.457E+02 -.193E+03 0.135E+03 -.473E+02 -.204E+01 -.134E+01 -.333E+01 -.379E-03 0.832E-05 -.326E-03
0.337E+02 -.252E+03 0.135E+03 -.327E+02 0.254E+03 -.136E+03 -.104E+01 -.756E+00 -.236E+01 -.432E-03 0.425E-05 -.564E-03
-.517E+02 -.216E+03 0.744E+02 0.528E+02 0.220E+03 -.715E+02 -.132E-01 -.941E+00 -.425E+01 -.301E-03 -.116E-03 -.661E-04
-.398E+02 -.223E+03 0.170E+03 0.425E+02 0.226E+03 -.175E+03 -.469E+01 -.677E+01 0.119E+01 -.624E-03 -.346E-03 -.127E-02
0.996E+02 -.862E+02 0.516E+02 -.988E+02 0.788E+02 -.547E+02 -.154E+01 0.357E+01 -.459E+00 -.136E-02 -.753E-03 -.111E-02
0.258E+03 -.607E+02 -.191E+02 -.261E+03 0.590E+02 0.196E+02 0.358E+00 0.742E+00 0.241E+01 -.932E-03 -.320E-03 -.384E-03
0.317E+03 -.526E+02 -.228E+02 -.320E+03 0.512E+02 0.231E+02 0.210E+01 0.233E+01 0.159E+00 -.573E-03 -.119E-03 -.309E-03
0.216E+03 -.645E+02 -.367E+02 -.218E+03 0.593E+02 0.336E+02 -.102E+01 0.248E+01 0.393E+01 -.812E-03 -.346E-03 -.246E-04
0.119E+03 -.112E+03 -.170E+03 -.129E+03 0.102E+03 0.179E+03 0.433E+01 0.552E+01 -.241E+01 -.331E-02 -.217E-02 -.812E-03
0.422E+02 -.131E+03 -.474E+02 -.430E+02 0.133E+03 0.529E+02 0.212E+01 -.210E+01 -.727E+01 -.103E-02 -.570E-03 0.413E-03
0.199E+03 -.142E+02 0.829E+02 -.202E+03 0.130E+02 -.868E+02 0.266E+01 0.109E+01 0.120E+01 -.454E-03 -.251E-03 -.141E-04
0.130E+03 -.915E+02 0.132E+03 -.137E+03 0.984E+02 -.139E+03 0.980E+01 -.554E+01 -.124E-01 -.252E-03 0.952E-05 0.113E-03
-.125E+03 -.204E+03 0.497E+02 0.128E+03 0.211E+03 -.543E+02 -.591E+00 -.262E+00 0.539E+01 -.234E-03 0.761E-04 0.526E-03
-.260E+03 -.254E+03 -.366E+02 0.262E+03 0.257E+03 0.385E+02 -.251E+01 -.219E+01 0.417E+00 -.501E-03 -.147E-03 0.706E-03
-.202E+03 -.229E+03 -.519E+02 0.205E+03 0.230E+03 0.499E+02 -.194E+01 -.123E+01 -.370E+00 -.925E-03 -.468E-03 0.116E-02
-.586E+02 -.147E+03 -.372E+02 0.564E+02 0.154E+03 0.407E+02 0.579E+01 -.497E+01 -.135E+01 -.118E-04 0.212E-03 0.317E-03
-.122E+03 -.129E+03 0.146E+03 0.124E+03 0.130E+03 -.147E+03 -.128E+01 -.127E+01 0.517E+00 -.194E-03 0.428E-03 0.763E-04
0.156E+02 -.919E+02 0.188E+03 -.149E+02 0.943E+02 -.188E+03 -.117E+01 -.128E+01 0.900E+00 -.334E-03 0.438E-03 -.911E-04
0.103E+03 -.437E+01 0.129E+03 -.997E+02 0.136E+01 -.132E+03 -.404E+01 0.551E+01 0.336E+01 -.438E-03 0.497E-03 0.111E-03
0.194E+03 0.333E+02 -.380E+00 -.197E+03 -.349E+02 0.229E+01 0.192E+01 0.105E+01 -.766E+00 -.303E-03 0.363E-03 0.325E-03
0.129E+03 0.486E+01 -.117E+03 -.129E+03 -.747E+01 0.121E+03 0.149E+01 0.467E+01 -.693E-01 -.859E-04 0.184E-03 0.425E-03
0.178E+03 -.134E+02 0.157E+03 -.184E+03 0.142E+02 -.158E+03 0.381E+01 -.288E+01 -.123E+01 -.218E-04 0.975E-04 -.288E-03
0.210E+03 0.383E+02 0.112E+03 -.211E+03 -.390E+02 -.113E+03 0.195E+01 -.874E+00 -.142E+01 0.242E-03 -.155E-03 -.463E-03
0.182E+03 -.398E+02 0.128E+03 -.182E+03 0.405E+02 -.129E+03 0.183E+01 -.160E+01 -.272E+01 0.199E-03 -.448E-03 -.391E-03
0.220E+03 0.356E+02 0.181E+03 -.231E+03 -.358E+02 -.176E+03 0.632E+01 -.103E+01 -.467E+01 -.468E-03 -.152E-03 -.106E-03
0.947E+02 -.123E+03 -.219E+01 -.913E+02 0.127E+03 0.323E+01 -.400E+01 -.209E+01 -.258E+00 -.155E-04 -.433E-03 -.845E-04
0.128E+02 0.192E+01 -.545E+02 -.118E+02 -.158E+01 0.547E+02 -.178E+01 0.158E+01 0.767E+00 0.192E-03 -.339E-03 0.508E-04
0.610E+02 0.132E+03 -.124E+02 -.614E+02 -.132E+03 0.123E+02 -.159E+01 0.198E+01 0.186E+01 0.351E-03 -.150E-03 -.193E-03
0.194E+03 0.137E+03 0.393E+02 -.198E+03 -.139E+03 -.396E+02 0.228E+01 0.178E+01 0.190E+00 0.401E-03 0.210E-04 -.500E-03
-.101E+03 0.239E+03 -.671E+02 0.101E+03 -.247E+03 0.647E+02 -.360E+01 0.394E+01 0.261E+01 0.546E-03 -.192E-03 -.985E-04
-.933E+02 0.983E+02 -.112E+03 0.100E+03 -.100E+03 0.112E+03 -.382E+01 0.384E+01 0.178E+01 0.408E-03 -.326E-03 0.290E-03
-.194E+03 0.965E+02 -.241E+03 0.191E+03 -.936E+02 0.247E+03 0.345E+01 -.519E+01 -.280E+01 0.694E-03 -.800E-03 0.239E-03
-.187E+03 0.130E+03 -.799E+02 0.188E+03 -.136E+03 0.751E+02 0.441E+01 0.250E+01 0.344E+01 0.154E-03 -.919E-03 -.127E-03
-.110E+03 -.970E+02 -.855E+02 0.103E+03 0.103E+03 0.816E+02 0.618E+01 0.810E+00 0.318E+01 -.962E-04 -.143E-02 -.527E-03
-.236E+03 -.145E+03 -.164E+03 0.240E+03 0.142E+03 0.165E+03 -.123E+01 0.195E+01 -.197E+01 0.126E-02 -.192E-02 -.144E-03
-.242E+03 -.216E+03 -.250E+03 0.243E+03 0.218E+03 0.252E+03 -.162E+01 -.100E+01 -.121E+01 0.149E-02 -.819E-03 0.308E-03
-.250E+03 -.472E+02 -.282E+03 0.254E+03 0.487E+02 0.286E+03 -.422E+01 -.149E+01 -.953E+00 0.932E-03 -.589E-03 0.360E-03
-.205E+03 -.241E+03 0.829E+02 0.216E+03 0.250E+03 -.990E+02 -.492E+01 -.818E+00 0.145E+02 -.639E-03 -.702E-03 -.336E-02
0.196E+03 -.244E+03 0.239E+02 -.201E+03 0.255E+03 -.297E+02 0.204E+01 -.921E+01 0.218E+01 -.229E-02 -.417E-03 -.166E-02
0.155E+03 -.123E+03 0.237E+02 -.161E+03 0.129E+03 -.266E+02 0.258E+01 -.165E+01 0.123E+01 -.151E-02 0.256E-03 -.126E-02
-.927E+02 -.902E+02 0.288E+02 0.948E+02 0.874E+02 -.262E+02 -.239E+01 0.439E+01 -.408E+01 -.779E-03 0.472E-03 -.125E-02
-.231E+03 -.193E+03 0.987E+02 0.235E+03 0.196E+03 -.101E+03 -.234E+01 -.175E+01 0.325E+01 0.800E-04 0.395E-03 -.145E-02
-.308E+03 -.233E+03 0.242E+02 0.315E+03 0.237E+03 -.252E+02 -.335E+01 -.203E+01 0.765E+00 0.791E-03 0.163E-03 -.207E-02
-.481E+02 0.113E+03 -.188E+01 0.447E+02 -.109E+03 0.186E+01 0.955E+00 -.468E+01 0.184E+01 -.575E-03 -.116E-03 -.248E-03
-.404E+02 0.169E+03 0.264E+02 0.424E+02 -.172E+03 -.254E+02 -.673E-01 -.169E+01 -.237E+00 -.365E-03 -.656E-06 -.341E-03
-.173E+03 0.171E+03 0.105E+03 0.173E+03 -.174E+03 -.104E+03 0.175E+00 -.127E+01 0.165E+01 -.134E-04 0.155E-04 -.394E-03
-.168E+03 0.658E+02 0.947E+02 0.170E+03 -.628E+02 -.984E+02 0.133E+01 -.420E+01 0.220E+01 -.168E-03 0.184E-03 -.387E-03
-.190E+03 0.248E+03 0.175E+03 0.193E+03 -.251E+03 -.180E+03 -.272E+01 0.103E+01 0.337E+01 -.589E-04 -.757E-04 -.298E-03
-.498E+02 0.259E+03 0.172E+03 0.548E+02 -.265E+03 -.175E+03 -.278E+01 0.183E+01 -.362E+01 -.217E-03 -.344E-03 -.140E-03
0.955E+02 0.106E+03 0.396E+02 -.932E+02 -.104E+03 -.377E+02 -.416E+01 -.177E+01 -.338E+01 -.382E-03 -.123E-03 -.175E-03
0.669E+02 0.101E+03 -.789E+02 -.674E+02 -.103E+03 0.935E+02 0.407E+00 0.156E+01 -.916E+01 -.742E-03 -.695E-05 -.261E-03
0.362E+03 -.194E+02 0.102E+03 -.373E+03 0.160E+02 -.101E+03 0.465E+01 0.641E+01 0.388E+00 -.276E-03 -.257E-03 0.102E-03
0.506E+02 0.201E+03 0.164E+03 -.490E+02 -.210E+03 -.159E+03 -.957E+00 0.401E+01 -.393E+01 -.231E-03 -.378E-03 -.191E-03
0.309E+03 -.274E+02 0.743E+02 -.312E+03 0.285E+02 -.758E+02 0.202E+01 -.430E+01 0.195E+01 0.151E-03 -.178E-03 0.761E-04
0.186E+03 -.150E+02 0.118E+03 -.185E+03 0.125E+02 -.121E+03 -.405E+01 0.463E+01 0.303E+01 0.135E-03 -.264E-03 0.858E-05
0.957E+02 0.296E+02 0.669E+02 -.953E+02 -.340E+02 -.637E+02 -.465E+01 0.209E+01 0.103E+01 0.592E-04 -.301E-03 0.244E-03
0.213E+03 0.574E+02 -.133E+02 -.212E+03 -.658E+02 0.191E+02 -.254E+01 0.541E+01 -.421E+01 0.710E-04 0.787E-04 0.333E-03
0.328E+03 0.371E+02 -.454E+02 -.330E+03 -.390E+02 0.459E+02 0.164E+01 0.203E+00 -.189E+01 0.255E-03 0.237E-03 0.451E-03
0.332E+03 0.127E+02 -.320E+02 -.335E+03 -.144E+02 0.348E+02 0.267E+01 0.119E+01 -.234E+01 0.335E-03 0.660E-04 0.321E-03
0.215E+03 -.928E+02 0.478E+02 -.222E+03 0.936E+02 -.513E+02 0.616E+01 -.397E+00 0.341E+01 0.284E-03 0.535E-03 0.205E-03
0.218E+03 -.794E+02 -.489E+02 -.219E+03 0.799E+02 0.511E+02 0.152E+01 -.580E+00 -.204E+01 0.281E-03 0.809E-03 0.479E-03
0.218E+03 -.919E+02 -.434E+02 -.219E+03 0.921E+02 0.437E+02 0.193E+01 -.277E+00 -.472E+00 0.351E-03 0.780E-03 0.383E-03
0.199E+03 -.851E+02 0.102E+02 -.199E+03 0.851E+02 -.107E+02 0.881E+00 0.428E-01 0.548E+00 0.484E-03 0.364E-03 -.495E-04
0.148E+03 -.323E+02 0.363E+02 -.149E+03 0.321E+02 -.381E+02 0.354E+00 0.235E+00 0.258E+01 0.422E-03 0.200E-03 -.425E-03
0.123E+03 -.329E+02 0.693E+02 -.121E+03 0.327E+02 -.720E+02 -.178E+01 0.494E+00 0.269E+01 0.309E-03 0.289E-03 -.199E-03
-.618E+01 0.181E+03 0.184E+02 0.538E+01 -.183E+03 -.206E+02 0.320E+01 -.752E+00 0.655E+01 -.327E-03 -.206E-03 -.198E-03
-.389E+03 0.232E+03 -.202E+02 0.389E+03 -.232E+03 0.206E+02 0.305E+00 -.685E+00 -.129E+01 0.122E-03 -.417E-03 -.656E-03
-.410E+02 -.663E+02 0.490E+02 0.411E+02 0.656E+02 -.492E+02 0.945E+00 0.156E+01 0.814E+00 0.641E-03 0.220E-03 -.329E-03
0.150E+03 0.143E+02 -.267E+03 -.148E+03 -.145E+02 0.267E+03 -.191E+01 -.193E+00 -.297E+00 -.814E-03 0.128E-03 0.163E-04
-.644E+02 -.251E+03 0.712E+02 0.681E+02 0.254E+03 -.711E+02 -.284E+01 0.390E+00 0.212E+01 0.359E-04 0.273E-03 -.401E-04
0.178E+03 -.123E+03 -.159E+03 -.183E+03 0.119E+03 0.162E+03 0.426E+01 0.123E+01 -.285E+01 -.205E-02 -.112E-02 0.261E-03
0.173E+03 0.548E+02 0.231E+03 -.173E+03 -.565E+02 -.231E+03 0.749E+00 0.334E+01 0.626E+00 -.524E-03 0.564E-03 0.133E-04
-.198E+03 0.211E+03 -.231E+03 0.204E+03 -.213E+03 0.234E+03 -.172E+01 -.233E+01 0.301E+01 0.733E-03 -.729E-03 0.255E-03
-.132E+03 0.638E+02 0.281E+02 0.131E+03 -.624E+02 -.300E+02 0.323E+00 0.620E+00 0.685E+00 -.524E-03 0.149E-03 -.793E-03
0.447E+03 -.443E+02 0.255E+03 -.457E+03 0.533E+02 -.264E+03 0.975E-02 -.306E+01 -.293E+01 -.337E-03 -.202E-03 0.304E-04
-.253E+03 0.274E+03 0.129E+03 0.226E+03 -.291E+03 -.103E+03 0.300E+02 0.153E+02 -.303E+02 0.117E-03 -.542E-03 -.627E-03
-.188E+01 0.255E+03 -.139E+03 -.218E+02 -.286E+03 0.137E+03 0.279E+02 0.350E+02 0.356E+01 -.632E-03 0.172E-03 0.112E-03
-.174E+03 -.150E+03 0.130E+03 0.191E+03 0.177E+03 -.154E+03 -.190E+02 -.319E+02 0.254E+02 -.294E-03 -.583E-03 -.875E-03
-.129E+03 0.576E+03 -.964E+02 0.116E+03 -.610E+03 0.114E+03 0.158E+02 0.384E+02 -.186E+02 -.136E-03 0.963E-03 0.273E-03
-.555E+03 -.202E+03 -.142E+03 0.579E+03 0.234E+03 0.147E+03 -.269E+02 -.363E+02 -.514E+01 -.195E-03 -.180E-02 0.171E-03
0.122E+03 -.118E+03 -.689E+02 -.106E+03 0.140E+03 0.447E+02 -.235E+02 -.196E+02 0.280E+02 0.275E-03 -.951E-03 0.943E-03
-.109E+03 0.330E+02 -.272E+03 0.116E+03 -.658E+02 0.294E+03 -.806E+01 0.399E+02 -.262E+02 0.730E-03 -.515E-03 -.579E-05
0.203E+03 -.793E+02 0.263E+03 -.221E+03 0.969E+02 -.295E+03 0.197E+02 -.225E+02 0.381E+02 0.763E-03 0.113E-02 -.577E-03
0.798E+00 -.309E+02 -.292E+03 0.164E+02 0.174E+02 0.326E+03 -.200E+02 0.159E+02 -.388E+02 -.103E-02 0.725E-03 0.226E-03
0.247E+03 -.398E+02 -.174E+03 -.253E+03 0.656E+02 0.152E+03 0.809E+01 -.316E+02 0.283E+02 -.524E-03 -.254E-03 -.227E-03
-.291E+03 -.174E+03 -.153E+03 0.317E+03 0.155E+03 0.180E+03 -.260E+02 0.211E+02 -.287E+02 -.851E-04 0.125E-03 0.738E-03
0.139E+03 0.251E+01 -.152E+03 -.136E+03 -.174E+02 0.168E+03 0.402E+01 0.245E+02 0.852E+01 -.565E-03 -.306E-03 0.200E-03
-.321E+03 -.467E+03 0.255E+03 0.344E+03 0.494E+03 -.272E+03 -.271E+02 -.318E+02 0.191E+02 -.505E-03 -.333E-03 0.268E-03
0.532E+03 0.324E+02 -.169E+03 -.561E+03 -.557E+02 0.184E+03 0.333E+02 0.287E+02 -.173E+02 -.636E-03 -.403E-03 -.133E-04
-.228E+03 -.740E+03 -.433E+03 0.234E+03 0.792E+03 0.467E+03 -.155E+02 -.272E+02 -.273E+02 -.210E-02 0.112E-02 -.508E-03
-.428E+03 -.174E+03 -.411E+03 0.447E+03 0.171E+03 0.440E+03 -.472E+01 -.179E+02 -.282E+02 0.287E-03 -.533E-02 -.820E-03
0.307E+03 0.510E+02 0.288E+03 -.334E+03 -.812E+02 -.297E+03 0.306E+02 0.372E+02 0.738E+01 0.161E-03 0.249E-03 0.285E-04
0.294E+03 0.131E+03 0.422E+03 -.292E+03 -.124E+03 -.458E+03 -.813E+01 -.151E+02 0.303E+02 -.129E-02 -.496E-03 -.957E-04
-.285E+02 0.484E+03 -.843E+02 -.828E+01 -.502E+03 0.830E+02 0.422E+02 0.198E+02 0.161E+01 0.576E-03 0.120E-03 -.403E-03
-.206E+03 -.681E+01 -.247E+03 0.233E+03 0.340E+02 0.263E+03 -.308E+02 -.335E+02 -.179E+02 0.345E-03 -.246E-03 0.359E-03
0.256E+03 -.289E+03 0.111E+03 -.240E+03 0.320E+03 -.105E+03 -.232E+02 -.304E+02 -.548E+01 -.136E-04 0.605E-03 0.437E-03
0.692E+02 0.221E+03 -.142E+03 -.953E+02 -.232E+03 0.168E+03 0.308E+02 0.111E+02 -.307E+02 -.120E-02 0.282E-04 -.293E-03
-.426E+03 0.977E+02 0.268E+03 0.462E+03 -.106E+03 -.286E+03 -.412E+02 0.968E+01 0.206E+02 0.294E-03 0.535E-03 -.463E-03
0.533E+03 -.197E+03 0.703E+02 -.569E+03 0.206E+03 -.565E+02 0.414E+02 -.917E+01 -.167E+02 -.378E-04 -.607E-03 0.403E-03
-.237E+03 0.229E+03 0.184E+03 0.283E+03 -.245E+03 -.192E+03 -.439E+02 0.111E+02 0.793E+01 0.427E-03 -.413E-03 -.731E-03
-.722E+02 -.129E+02 -.787E+02 0.761E+02 0.165E+02 0.834E+02 -.416E+01 -.393E+01 -.334E+00 0.642E-04 -.358E-03 0.208E-03
-.259E+02 0.118E+03 -.141E+02 0.254E+02 -.124E+03 0.133E+02 0.290E+01 0.518E+01 -.637E+00 -.715E-04 0.158E-03 0.105E-03
-.110E+03 -.371E+02 0.312E+02 0.113E+03 0.403E+02 -.351E+02 -.309E+01 -.331E+01 0.386E+01 -.848E-04 -.205E-03 -.814E-04
-.106E+03 -.364E+02 0.492E+02 0.110E+03 0.394E+02 -.484E+02 -.359E+01 -.410E+01 -.195E+01 -.655E-04 -.113E-03 -.126E-06
-.594E+02 0.744E+02 -.264E+02 0.589E+02 -.763E+02 0.313E+02 0.229E+01 0.333E+01 -.406E+01 0.582E-04 -.583E-04 -.631E-04
-.285E+02 0.116E+03 0.399E+02 0.258E+02 -.121E+03 -.428E+02 0.289E+01 0.486E+01 0.228E+01 0.338E-04 -.310E-04 -.100E-03
-.223E+02 0.650E+02 0.179E+02 0.196E+02 -.698E+02 -.203E+02 0.115E+01 0.515E+01 -.280E+01 0.104E-03 -.135E-03 -.588E-04
-.631E+02 -.117E+02 -.299E+02 0.678E+02 0.117E+02 0.330E+02 -.399E+01 0.106E+01 -.458E+01 0.200E-03 -.848E-04 0.237E-04
-.191E+02 -.630E+02 0.774E+02 0.197E+02 0.681E+02 -.804E+02 -.690E+00 -.502E+01 0.316E+01 0.749E-04 0.899E-04 0.738E-05
-.409E+02 -.526E+02 0.751E+02 0.375E+02 0.545E+02 -.789E+02 0.353E+01 -.102E+01 0.480E+01 -.190E-04 -.653E-04 -.172E-04
0.460E+02 -.520E+01 0.254E+01 -.478E+02 0.793E+01 -.547E+01 0.189E+01 -.332E+01 0.417E+01 0.332E-04 0.441E-04 -.141E-03
0.267E+01 0.275E+02 -.396E+02 -.516E+00 -.309E+02 0.434E+02 -.195E+01 0.353E+01 -.427E+01 0.106E-04 0.119E-04 -.106E-03
0.749E+01 0.610E+02 -.643E+02 -.751E+01 -.659E+02 0.675E+02 0.421E-01 0.505E+01 -.310E+01 -.148E-03 0.116E-03 0.958E-04
0.250E+02 0.650E+02 -.490E+02 -.233E+02 -.667E+02 0.536E+02 -.283E+01 0.286E+00 -.529E+01 0.793E-04 0.390E-04 0.117E-03
0.681E+02 -.265E+02 0.102E+02 -.685E+02 0.312E+02 -.128E+02 0.432E+00 -.520E+01 0.291E+01 -.894E-04 -.690E-04 0.299E-04
0.766E+02 -.237E+02 -.575E+01 -.800E+02 0.241E+02 0.132E+01 0.334E+01 -.222E+00 0.499E+01 -.117E-03 -.242E-04 0.191E-04
-.621E+02 -.730E+02 0.833E+01 0.651E+02 0.765E+02 -.118E+02 -.337E+01 -.329E+01 0.369E+01 -.168E-04 -.349E-03 0.183E-03
-.848E+02 -.887E+02 0.536E+01 0.881E+02 0.932E+02 -.307E+01 -.343E+01 -.449E+01 -.207E+01 -.812E-04 -.171E-03 0.132E-04
0.104E+03 0.782E+02 0.629E+02 -.111E+03 -.816E+02 -.635E+02 0.447E+01 0.321E+01 -.264E+01 -.558E-04 -.776E-04 -.896E-04
0.101E+03 0.643E+02 -.293E+01 -.104E+03 -.679E+02 0.150E+01 0.316E+01 0.433E+01 0.214E+01 0.516E-04 -.706E-04 0.738E-05
-.552E+02 -.617E+02 0.640E+02 0.583E+02 0.645E+02 -.668E+02 -.395E+01 -.401E+01 0.138E+01 -.701E-04 -.765E-04 -.356E-03
0.996E+02 0.135E+02 -.181E+02 -.104E+03 -.175E+02 0.190E+02 0.351E+01 0.470E+01 -.962E+00 -.111E-03 -.257E-04 -.306E-04
0.893E+02 0.252E+02 0.241E+02 -.934E+02 -.281E+02 -.270E+02 0.431E+01 0.258E+01 0.300E+01 -.766E-04 -.550E-04 -.532E-04
0.852E+02 0.244E+02 0.440E+02 -.910E+02 -.260E+02 -.473E+02 0.580E+01 0.593E-01 -.168E+01 0.120E-04 0.668E-05 0.104E-04
-.956E+02 -.723E+02 -.216E+02 0.100E+03 0.747E+02 0.247E+02 -.435E+01 -.279E+01 -.275E+01 -.125E-03 -.827E-05 0.191E-03
-.869E+02 -.699E+02 -.326E+02 0.917E+02 0.711E+02 0.302E+02 -.495E+01 -.120E+01 0.280E+01 -.208E-03 -.129E-03 0.560E-03
-.659E+02 -.333E+02 0.537E+02 0.706E+02 0.349E+02 -.567E+02 -.463E+01 -.161E+01 0.304E+01 -.886E-04 0.118E-03 0.474E-04
0.504E+01 -.290E+02 0.720E+02 -.376E+01 0.343E+02 -.725E+02 -.123E+01 -.559E+01 0.466E+00 -.955E-04 0.292E-04 -.491E-04
0.672E+02 0.306E+02 0.138E+01 -.725E+02 -.320E+02 0.108E+01 0.529E+01 0.144E+01 -.217E+01 -.537E-04 0.121E-03 0.852E-04
0.516E+02 0.242E+02 -.513E+02 -.524E+02 -.277E+02 0.540E+02 0.146E+01 0.553E+01 -.539E+00 0.675E-05 0.450E-04 0.124E-03
0.566E+01 -.533E+02 -.262E+02 -.146E+01 0.568E+02 0.268E+02 -.473E+01 -.370E+01 -.357E+00 -.381E-04 -.764E-04 -.242E-04
0.587E+02 0.518E+02 0.876E+01 -.634E+02 -.555E+02 -.921E+01 0.469E+01 0.363E+01 0.366E+00 0.138E-03 0.515E-04 -.171E-03
-.323E+02 0.924E+02 0.526E+01 0.318E+02 -.977E+02 -.812E+01 0.212E+01 0.514E+01 0.280E+01 0.224E-04 -.141E-03 -.211E-04
0.280E+02 -.195E+02 -.271E+02 -.329E+02 0.207E+02 0.277E+02 0.556E+01 -.639E-01 0.219E+01 -.146E-03 -.257E-03 -.117E-03
-.562E+02 -.805E+02 -.749E+02 0.582E+02 0.849E+02 0.781E+02 -.198E+01 -.447E+01 -.307E+01 0.340E-03 -.159E-03 0.467E-04
-.676E+02 -.950E-01 -.897E+02 0.732E+02 0.186E+00 0.917E+02 -.571E+01 -.823E-01 -.197E+01 0.173E-03 -.136E-03 0.392E-04
0.112E+03 -.393E+02 -.479E+01 -.120E+03 0.384E+02 0.604E+01 0.467E+01 0.268E+01 -.168E+01 -.512E-03 -.125E-03 -.168E-03
0.707E+02 0.901E+00 0.770E+01 -.764E+02 0.623E+00 -.828E+01 0.569E+01 -.137E+01 0.662E+00 -.285E-03 0.185E-05 -.160E-03
-.766E+02 -.378E+02 0.452E+02 0.803E+02 0.405E+02 -.492E+02 -.368E+01 -.254E+01 0.409E+01 0.870E-04 0.863E-04 -.230E-03
-.923E+02 -.468E+02 -.133E+01 0.978E+02 0.449E+02 0.126E+01 -.558E+01 0.159E+01 0.763E-01 0.289E-03 0.142E-04 -.333E-03
-.806E+02 0.841E+02 0.572E+02 0.842E+02 -.864E+02 -.604E+02 -.496E+01 0.104E+00 0.346E+01 0.470E-04 -.170E-04 -.706E-04
0.484E+02 0.231E+01 -.357E+02 -.522E+02 -.205E+01 0.407E+02 0.481E+01 0.340E-01 -.382E+01 -.177E-03 -.489E-04 -.764E-04
0.353E+02 -.109E+02 0.640E+02 -.347E+02 0.114E+02 -.703E+02 -.404E+01 0.286E+01 0.361E+01 0.101E-04 -.559E-04 -.207E-04
-.329E+02 0.121E+02 0.346E+02 0.391E+02 -.157E+02 -.384E+02 -.418E+01 -.490E+00 0.414E+01 -.176E-04 -.945E-04 0.649E-04
0.103E+03 -.158E+01 -.193E+02 -.108E+03 0.365E+01 0.208E+02 0.496E+01 -.264E+01 -.172E+01 0.879E-04 0.932E-04 0.123E-03
0.970E+02 0.944E+00 -.200E+02 -.100E+03 -.359E+01 0.243E+02 0.339E+01 0.258E+01 -.423E+01 0.814E-04 0.337E-05 0.968E-04
0.585E+02 -.161E+02 -.299E+02 -.587E+02 0.171E+02 0.355E+02 -.512E-02 -.950E+00 -.580E+01 0.447E-04 0.208E-03 0.170E-03
0.649E+02 -.298E+02 -.197E+02 -.698E+02 0.309E+02 0.226E+02 0.499E+01 -.103E+01 -.285E+01 0.785E-04 0.203E-03 0.159E-03
0.372E+02 -.184E+01 0.140E+02 -.376E+02 0.736E+00 -.193E+02 0.149E+00 0.981E+00 0.577E+01 0.110E-03 0.107E-05 -.146E-03
0.996E+01 -.645E+01 0.350E+02 -.541E+01 0.589E+01 -.380E+02 -.501E+01 0.108E+01 0.286E+01 0.259E-04 0.264E-04 -.772E-04
0.375E+01 0.250E+02 0.141E+02 -.443E+01 -.254E+02 -.173E+02 0.203E+01 -.348E+00 0.547E+01 -.675E-04 -.260E-04 -.404E-04
0.572E+02 -.318E+02 0.820E+01 -.622E+02 0.320E+02 -.111E+02 0.496E+01 -.295E+00 0.288E+01 0.177E-03 0.269E-04 -.685E-05
-----------------------------------------------------------------------------------------------
0.116E+02 0.663E+01 0.507E+02 0.369E-12 0.902E-12 -.131E-11 -.116E+02 -.660E+01 -.506E+02 -.177E-01 -.268E-01 -.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.08231 9.01428 9.27599 1.099600 -1.324976 -0.535842
12.86979 9.34766 10.55498 0.719351 0.535823 -6.771142
0.17114 10.50333 10.35168 -3.815592 -1.913329 -1.709356
13.44618 10.99492 8.89379 -2.288823 -1.995745 -1.843040
0.97102 11.04875 11.38642 -0.818144 -2.916407 1.008523
0.86277 10.44937 12.59357 4.539783 -2.125561 3.504040
0.10350 9.29366 12.80214 7.809289 -3.070222 3.866180
12.85076 8.68344 11.77731 1.703272 -1.318337 0.445187
0.21971 8.88507 0.79892 1.621256 -1.351764 0.648828
1.50664 10.89036 0.42092 2.255248 2.375067 0.285030
1.33373 10.05549 2.90354 1.755378 -0.371324 -4.006713
2.15620 11.07394 3.36713 0.510403 0.328700 -0.346721
2.24062 11.30097 4.71906 0.503533 -0.820870 -0.688805
1.47852 10.51511 5.58996 1.295679 0.966514 1.580892
0.78960 9.43721 5.13354 3.448432 0.850441 1.688990
0.71901 9.19084 3.78426 2.255220 -2.002347 0.223904
2.47112 11.76504 7.29112 -1.808450 0.265289 -2.014093
3.29782 11.50257 8.32104 -1.765226 2.112354 -4.868209
4.25868 12.41960 8.69600 2.310403 2.313013 -2.080049
4.34967 0.15262 8.02162 1.594270 1.363642 0.753050
3.54803 0.39262 6.90367 -0.061764 0.618723 -0.373220
2.60023 12.92784 6.54175 -0.249406 0.884014 0.628635
6.23270 1.08400 9.68252 0.545097 -3.095673 2.016937
6.91238 2.44829 9.82761 -0.691020 -1.976320 -0.250964
6.46862 3.29451 8.79758 -1.512718 -1.528869 -1.134113
5.46139 2.56055 7.92111 -2.326410 0.840938 -3.041163
6.91630 4.58536 8.66180 0.080695 0.107061 0.439764
7.80206 5.02194 9.62260 0.986155 2.203340 0.760368
8.23104 4.20704 10.68280 1.468507 1.189969 1.468960
7.82071 2.87815 10.80101 0.274847 0.050176 -0.475195
9.16655 5.01972 11.59785 1.792479 -0.999626 3.169826
8.43843 6.39377 9.73634 0.381528 1.874587 -0.965473
10.05640 7.56938 11.48273 -1.533651 -2.855357 0.439698
10.80397 7.48662 12.65714 -2.628754 -1.019769 0.642303
11.55422 8.59441 13.07601 -5.012199 0.237953 0.151055
11.57577 9.75913 12.28516 -2.383085 2.232769 1.638817
10.77629 9.84085 11.15101 -2.133354 0.476300 -0.346042
10.02916 8.74916 10.74766 -1.099256 1.129745 0.185239
12.43397 11.19247 0.64028 -2.325394 -0.153655 -1.598286
13.20969 12.24687 1.14433 -0.387275 0.945448 0.014305
13.23128 12.53269 2.51794 1.532248 0.285599 -1.321994
12.46208 11.77753 3.40878 1.924163 2.365574 4.838024
11.62352 10.68380 2.86499 1.344741 -2.386167 -5.283221
11.65386 10.41037 1.49346 0.116599 0.224140 -1.449927
11.79675 11.41559 6.06737 4.707161 7.859989 2.387708
12.00343 12.22519 7.35343 -2.493503 -1.020476 -4.949758
12.87746 13.28849 7.11758 -0.033270 1.509454 -3.003739
13.25253 13.30521 5.59699 1.029179 2.887589 -1.386297
13.30043 0.68482 8.17156 -1.935455 -3.743247 -4.155871
12.68049 0.45006 9.44303 -0.752556 -3.809806 -3.533276
11.72964 12.90766 9.60478 -2.623319 -0.881715 2.865341
11.42281 11.99431 8.59982 -1.350884 0.883385 0.457758
11.13719 12.99489 11.01321 -2.626419 -2.745102 0.804674
12.81914 1.22720 10.83596 -5.412297 -4.918936 6.808241
11.57651 1.17857 13.02064 1.351497 -0.156339 -1.833347
10.34385 1.03917 0.12538 -0.775698 -0.062020 -2.658556
10.14628 1.48425 1.38962 2.725208 1.344255 -6.797288
11.29430 1.97346 2.13903 2.369002 6.630782 0.791876
12.47379 2.22694 1.48400 -0.279766 1.136674 2.280156
12.61314 1.83953 0.19184 1.051399 -0.552393 -2.398057
10.31011 3.21189 3.95800 3.568947 1.667620 2.182710
10.63235 4.55265 3.81453 0.931333 -0.967038 -0.441103
9.82277 5.49235 4.40245 -0.425902 1.156941 0.253549
8.69733 5.06587 5.10053 -0.829174 2.503967 0.411902
8.30137 3.76112 5.06569 -1.125645 -0.604805 1.149118
9.12211 2.83083 4.53342 0.979925 2.060024 3.811500
6.51217 5.77582 6.33771 -2.102170 -2.020225 -2.392640
6.13765 6.99777 7.12978 1.230528 -1.672419 -2.297625
7.22660 7.87342 7.17703 1.935144 -0.821972 -3.901850
8.31283 7.34818 6.27339 -4.783836 -1.328099 0.129854
7.23077 9.00659 7.96784 -0.611399 1.895496 0.777088
6.05226 9.25165 8.62506 -0.714917 1.915524 0.972017
4.91867 8.44588 8.42692 -2.045088 1.856734 1.720475
4.95813 7.27135 7.73833 -1.407901 -0.866615 -0.040768
3.73866 9.07726 9.07615 -2.957632 -3.479132 0.256987
5.69551 10.40414 9.55273 3.074424 2.135857 1.402398
3.32345 11.36833 10.23203 1.214826 -2.221901 3.617585
1.98123 11.31647 9.83673 5.079017 -3.428580 -1.324030
1.15551 12.37727 10.09508 -0.574992 6.372923 -0.704921
1.64549 13.43882 10.81293 2.815770 -0.219048 -1.108971
2.96875 13.46953 11.25938 -0.510920 0.838568 0.178665
3.80757 12.42388 10.96850 0.399253 0.049101 2.805996
0.32313 1.77935 9.88804 5.951247 7.872987 -1.696267
12.39500 2.03448 9.70544 -3.709133 1.375759 -3.598709
12.02155 3.01682 8.93061 -3.468582 3.694160 -1.669180
12.95240 3.74528 8.28611 -0.250717 1.573055 -1.493491
0.80938 3.33270 8.19639 1.446677 1.022280 0.502595
1.24335 2.34547 9.03633 3.701571 2.163617 -0.274346
11.27596 5.65151 8.00607 -2.392446 -0.646050 1.822362
11.26839 6.87506 7.17017 1.911906 -4.590390 0.746476
12.41050 6.88074 6.35480 0.118498 -3.481781 2.100558
13.24467 5.67605 6.63753 3.681735 -1.140067 -1.539000
12.65953 7.84815 5.47416 -0.277860 -2.372764 -2.502344
11.74315 8.84603 5.42782 2.213871 -4.706348 -6.746796
10.57377 8.84354 6.21140 -1.859305 0.290717 -1.473747
10.33461 7.86688 7.13586 -0.105183 -0.604669 5.439460
9.69904 10.04674 5.85070 -6.948198 3.059975 1.327511
11.78193 10.04623 4.56196 0.647481 -5.086377 1.185222
9.98478 12.04403 4.10627 -0.918078 -3.244606 0.473289
10.69486 12.55496 3.03476 -3.420157 2.129613 0.072988
10.45012 0.29269 2.58035 -4.282302 -2.329432 4.283857
9.36476 1.05852 3.12450 -1.361029 -3.045616 1.658600
8.52782 0.47056 4.06469 -0.773861 -1.692912 -1.372635
8.85129 12.70497 4.57671 -0.354609 -0.545768 0.509086
7.76805 2.50085 1.91737 -0.891201 0.366310 -0.071449
6.56899 2.75112 2.60337 0.191165 -0.099331 0.200319
5.35390 2.79226 1.90147 0.367540 -0.032247 -0.187725
5.33689 2.58402 0.51717 0.207582 -0.008890 0.115053
6.52895 2.31595 13.30577 -0.446376 0.016062 0.835058
7.74407 2.27219 0.53373 -0.340294 0.332677 -0.049133
12.44721 10.05696 8.24339 2.404613 -2.807215 4.312534
1.04868 9.94590 1.47057 0.836916 -1.321647 -0.901425
5.29376 1.19273 8.50082 1.054876 0.896928 0.569720
9.27492 6.39793 10.98039 -0.863526 -0.444232 0.064112
12.49561 12.13760 4.93798 0.773195 3.329331 2.237755
11.81067 0.68490 11.70484 -0.956531 -2.196998 0.351087
7.90023 5.99898 5.85550 -0.148734 1.669846 0.598978
4.20988 10.35316 9.68332 4.620311 -4.718404 6.249625
12.52257 4.91287 7.65589 -0.665203 1.984541 -1.167462
10.45338 10.80663 4.79112 -10.263197 5.893532 -11.824245
1.43060 10.81636 6.99819 3.297670 -1.440122 -4.314872
11.21550 7.97498 9.10717 4.236793 4.554754 0.987918
0.58040 12.06726 8.30265 -2.458789 -4.626735 1.281852
13.14053 7.78503 1.39078 2.915881 3.640260 -0.932043
2.30790 11.97991 0.60105 -2.641675 -4.632244 -0.813428
12.45046 10.92450 12.64341 -7.487094 1.959965 3.794905
6.43972 13.45306 10.45982 -1.185140 7.188890 -3.562955
4.81919 3.06260 6.82820 1.848509 -4.809560 6.362997
9.77097 4.58670 12.74093 -2.762444 2.327335 -5.503334
8.26981 7.43323 8.87418 1.655953 -5.725430 6.233158
11.25266 2.19212 3.59044 0.284559 1.831725 -1.867335
11.14866 10.26170 5.98754 6.810391 9.579145 24.013546
0.60363 0.72655 4.97137 -3.944282 -4.054188 2.295629
10.17930 12.18210 11.54179 3.983935 5.402933 -1.970249
0.18175 2.31211 11.17440 -8.921908 24.265426 6.267746
0.78401 1.03878 11.12893 14.975488 -21.174499 1.770667
5.73398 4.68243 6.10732 4.177935 6.994887 -0.972610
9.42977 7.97321 5.91004 -6.197310 -7.873742 -5.434460
2.46095 8.60199 9.07126 5.437727 2.469924 0.351272
6.53768 11.35079 10.05537 -4.057104 -6.354431 -2.242600
9.08341 2.47943 2.66643 -7.250332 0.529635 0.573337
10.33233 5.27852 8.91948 4.669317 0.844052 -4.241937
0.97157 5.35718 6.07290 -5.498505 1.311988 2.662980
8.48086 10.36204 6.37658 5.724369 -0.364575 -2.837496
12.80537 10.36785 3.72316 1.865297 -4.928561 0.137854
1.65072 11.87466 11.24738 -0.239594 -0.267563 4.376810
12.31390 7.74776 11.92046 2.337960 -1.146971 -1.444501
2.73060 11.68465 2.66616 -0.163347 -0.113241 -0.001252
2.90274 12.07679 5.10558 0.283360 -1.079754 -1.129246
0.30117 8.78286 5.84022 1.798050 1.340395 0.880120
0.18057 8.32360 3.41181 0.136952 -0.035775 -0.632957
3.18948 10.57442 8.84071 -1.546065 0.386648 -5.185493
4.94036 12.19790 9.51390 0.686340 1.085586 -1.443146
3.67004 1.30580 6.32057 -0.040053 0.034808 0.106740
1.95946 13.09779 5.67452 0.140782 0.911095 1.036408
6.58908 5.22403 7.84967 0.114750 -0.583934 1.237261
8.18268 2.22237 11.59417 0.203604 0.125088 -0.431887
10.80934 6.56438 13.24119 0.021607 0.077583 0.040082
12.10663 8.55533 0.53555 -1.164449 -1.380310 -0.637938
10.73371 10.76662 10.58191 -0.058669 -0.565961 0.269273
9.41773 8.81226 9.84748 -0.082664 0.163972 0.555108
0.32696 12.85566 0.45702 -0.315316 0.140151 0.252573
0.37712 13.34850 2.88988 -0.094947 0.002076 0.219633
10.95470 10.11412 3.49476 -2.390778 -0.169604 -3.241903
11.06326 9.58718 1.08978 -0.512871 0.726305 0.704898
0.56539 1.46409 8.01458 -0.816067 -1.222186 -1.490255
10.76411 11.14491 8.77733 -0.511468 0.779190 -0.088064
9.52890 0.57325 13.04274 0.170390 -0.345479 0.104516
9.15990 1.46262 1.79921 0.054375 -1.557092 -4.896812
13.29356 2.72827 1.99820 0.052428 -0.331194 0.300519
0.07113 2.04414 13.12825 -0.140967 -0.022739 0.408143
11.50977 4.85560 3.24025 0.059390 -0.049078 0.068172
10.05626 6.55538 4.32035 0.047614 -0.288451 -0.028598
7.33187 3.47209 5.46826 0.058673 0.078001 0.285419
8.85682 1.79672 4.58039 0.678675 1.981124 2.162120
8.10349 9.65303 8.06602 -0.527772 -0.225709 0.221576
4.10059 6.60353 7.67466 -0.098719 -0.024094 -0.082243
1.59560 10.43319 9.32840 1.615620 -0.159490 -0.062616
0.12547 12.37963 9.74496 0.647209 1.156054 2.774547
3.33250 0.84988 11.83636 -0.008247 -0.016756 0.157586
4.83943 12.42815 11.32042 -0.071671 0.008465 -0.039077
11.62301 1.41566 10.19665 -2.913897 1.793874 -0.435593
10.96261 3.24522 8.80770 0.028882 0.157581 0.082581
1.48480 3.78631 7.47236 0.035113 0.133539 0.059879
2.28320 2.02084 9.03299 0.012480 -0.241903 0.004886
0.06439 7.82830 4.82778 -1.387119 -2.194629 0.208594
9.47131 7.88437 7.79955 1.103976 0.294973 1.115036
11.41265 11.97577 2.52934 -3.531519 3.378909 -2.732605
11.09692 0.66283 1.79889 2.075068 -4.090736 0.351899
7.61799 0.98049 4.38702 -0.320369 -0.571295 -0.163425
8.22703 12.24971 5.34425 0.027526 -0.065453 0.011998
6.58043 2.91064 3.68121 -0.153742 0.084058 -0.143095
4.42179 2.98410 2.43461 0.068912 0.043160 0.108522
6.51225 2.13938 12.23029 -0.240392 -0.121036 0.466679
8.66914 2.05687 0.00159 -0.460704 0.523979 -0.094393
12.05981 10.12982 7.25417 1.342587 -0.724039 2.260160
4.39488 2.63517 13.43995 -0.040342 -0.020500 0.012040
-----------------------------------------------------------------------------------
total drift: -0.030930 0.001663 0.031275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1276.2949596839 eV
energy without entropy= -1276.1841530570 energy(sigma->0) = -1276.25802414
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------