vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 20:50:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.998 0.368 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.998 0.436 0.186- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.123 0.368 0.353- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.123 0.436 0.103- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.999 0.640 0.267- 206 1.69 7 2.37 10 2.37 151 2.38
6 1.000 0.162 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.124 0.642 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.125 0.162 0.102- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.998 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.997 0.571 0.186- 13 2.36 156 2.37 5 2.37 12 2.38
11 0.123 0.232 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.123 0.572 0.102- 47 2.36 58 2.38 10 2.38 39 2.39
13 0.998 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.998 0.300 0.186- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.123 0.504 0.353- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.123 0.300 0.103- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.998 0.368 0.603- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.998 0.436 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.123 0.368 0.686- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.123 0.436 0.436- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.002 0.641 0.602- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.000 0.162 0.520- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.126 0.641 0.688- 209 1.70 69 2.38 21 2.38 44 2.39
24 0.125 0.162 0.435- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.998 0.232 0.602- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.498 0.572 0.520- 125 2.37 124 2.38 76 2.39 117 2.40
27 0.123 0.232 0.687- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.124 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.998 0.504 0.603- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.998 0.300 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.123 0.504 0.686- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.123 0.300 0.436- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.998 0.368 0.936- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.998 0.436 0.853- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.123 0.368 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.123 0.436 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 1.000 0.641 0.935- 210 1.69 183 2.38 39 2.38 138 2.39
38 1.000 0.162 0.853- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.125 0.641 0.020- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.125 0.162 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.998 0.232 0.935- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.499 0.571 0.854- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.123 0.232 0.020- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.124 0.572 0.769- 31 2.36 90 2.38 138 2.38 23 2.39
45 0.998 0.504 0.936- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.998 0.300 0.853- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.123 0.504 0.020- 12 2.36 4 2.37 45 2.37 93 2.37
48 0.123 0.300 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.248 0.368 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.248 0.436 0.186- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.373 0.368 0.353- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.373 0.436 0.103- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.249 0.640 0.267- 212 1.70 7 2.37 55 2.38 58 2.38
54 0.250 0.162 0.187- 200 1.69 8 2.38 56 2.38 57 2.39
55 0.373 0.641 0.352- 213 1.68 53 2.38 101 2.38 76 2.39
56 0.375 0.162 0.102- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.248 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.248 0.571 0.186- 61 2.36 53 2.38 60 2.38 12 2.38
59 0.373 0.232 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.373 0.572 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.248 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.248 0.300 0.186- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.373 0.504 0.353- 68 2.37 61 2.37 109 2.37 76 2.37
64 0.373 0.300 0.103- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.248 0.368 0.603- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.248 0.436 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.373 0.368 0.686- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.373 0.436 0.436- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.252 0.642 0.606- 214 1.67 71 2.37 23 2.38 74 2.41
70 0.250 0.162 0.520- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.376 0.640 0.691- 215 1.70 92 2.37 69 2.37 117 2.38
72 0.375 0.162 0.435- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.248 0.232 0.602- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.248 0.573 0.521- 76 2.39 77 2.39 28 2.39 69 2.41
75 0.373 0.232 0.687- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.373 0.572 0.435- 63 2.37 26 2.39 74 2.39 55 2.39
77 0.248 0.504 0.603- 66 2.37 31 2.37 79 2.37 74 2.39
78 0.248 0.300 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.373 0.504 0.686- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.373 0.300 0.436- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.248 0.368 0.936- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.248 0.436 0.853- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.373 0.368 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.373 0.436 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.250 0.641 0.936- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.250 0.162 0.853- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.375 0.641 0.020- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.375 0.162 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.248 0.232 0.935- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.248 0.572 0.854- 93 2.36 92 2.38 44 2.38 85 2.39
91 0.373 0.232 0.020- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.374 0.571 0.771- 79 2.36 71 2.37 42 2.37 90 2.38
93 0.248 0.504 0.936- 90 2.36 82 2.37 47 2.37 95 2.37
94 0.248 0.300 0.853- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.373 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.373 0.300 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.498 0.368 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.498 0.436 0.186- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.623 0.368 0.353- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.623 0.436 0.103- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.499 0.641 0.269- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.500 0.162 0.187- 218 1.69 56 2.38 104 2.38 105 2.39
103 0.625 0.641 0.353- 231 1.69 149 2.38 101 2.38 124 2.39
104 0.625 0.162 0.102- 219 1.69 150 2.38 102 2.38 139 2.39
105 0.498 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.498 0.572 0.187- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.623 0.232 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.623 0.572 0.102- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.498 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.498 0.300 0.186- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.623 0.504 0.353- 124 2.37 116 2.37 109 2.37 157 2.37
112 0.623 0.300 0.103- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.498 0.368 0.603- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.498 0.436 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.623 0.368 0.686- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.623 0.436 0.436- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.500 0.641 0.604- 232 1.69 119 2.38 71 2.38 26 2.40
118 0.500 0.162 0.520- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.626 0.641 0.687- 233 1.70 117 2.38 165 2.38 140 2.39
120 0.625 0.162 0.435- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.498 0.232 0.602- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.999 0.572 0.520- 29 2.37 28 2.39 172 2.39 21 2.39
123 0.623 0.232 0.687- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.623 0.572 0.436- 111 2.37 26 2.38 170 2.38 103 2.39
125 0.498 0.504 0.603- 114 2.37 79 2.37 127 2.37 26 2.37
126 0.498 0.300 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.623 0.504 0.686- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.623 0.300 0.436- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.498 0.368 0.936- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.498 0.436 0.853- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.623 0.368 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.623 0.436 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.501 0.641 0.936- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.500 0.162 0.853- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.625 0.641 0.021- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.625 0.162 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.498 0.232 0.935- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.998 0.572 0.854- 45 2.36 188 2.38 44 2.38 37 2.39
139 0.623 0.232 0.020- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.624 0.572 0.769- 127 2.36 186 2.38 42 2.38 119 2.39
141 0.498 0.504 0.936- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.498 0.300 0.853- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.623 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.623 0.300 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.748 0.368 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.748 0.436 0.186- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.873 0.368 0.353- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.873 0.436 0.103- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.750 0.641 0.269- 236 1.69 103 2.38 151 2.38 154 2.39
150 0.750 0.162 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.876 0.641 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.875 0.162 0.102- 225 1.69 6 2.38 150 2.38 187 2.39
153 0.748 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.748 0.572 0.187- 157 2.36 108 2.38 156 2.38 149 2.39
155 0.873 0.232 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.873 0.572 0.102- 191 2.36 10 2.37 154 2.38 183 2.39
157 0.748 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.748 0.300 0.186- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.873 0.504 0.353- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.873 0.300 0.103- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.748 0.368 0.603- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.748 0.436 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.873 0.368 0.686- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.873 0.436 0.436- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.751 0.641 0.602- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.750 0.162 0.520- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.876 0.641 0.686- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.875 0.162 0.435- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.748 0.232 0.602- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.748 0.572 0.520- 173 2.36 172 2.38 124 2.38 165 2.39
171 0.873 0.232 0.687- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.873 0.572 0.435- 159 2.36 170 2.38 122 2.39 151 2.39
173 0.748 0.504 0.603- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.748 0.300 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.873 0.504 0.686- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.873 0.300 0.436- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.748 0.368 0.936- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.748 0.436 0.853- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.873 0.368 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.873 0.436 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.750 0.641 0.935- 240 1.69 183 2.38 135 2.38 186 2.39
182 0.750 0.162 0.853- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.875 0.641 0.020- 241 1.69 181 2.38 37 2.38 156 2.39
184 0.875 0.162 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.748 0.232 0.935- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.748 0.572 0.853- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.873 0.232 0.020- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.874 0.572 0.768- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.748 0.504 0.936- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.748 0.300 0.853- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.873 0.504 0.020- 156 2.36 148 2.37 45 2.37 189 2.37
192 0.873 0.300 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.373 0.804 0.580- 242 1.48 243 1.51 244 1.63 245 1.92
194 0.005 0.116 0.253- 270 1.00 6 1.69
195 0.130 0.116 0.036- 247 1.00 8 1.69
196 0.005 0.116 0.586- 272 1.00 22 1.69
197 0.130 0.116 0.370- 249 1.00 24 1.69
198 0.005 0.116 0.919- 274 1.00 38 1.69
199 0.130 0.116 0.703- 251 1.00 40 1.69
200 0.255 0.116 0.253- 252 1.00 54 1.69
201 0.380 0.116 0.036- 253 1.00 56 1.69
202 0.255 0.116 0.586- 254 1.00 70 1.69
203 0.380 0.116 0.370- 255 1.00 72 1.69
204 0.255 0.116 0.919- 256 1.00 86 1.69
205 0.380 0.116 0.703- 257 1.00 88 1.69
206 0.004 0.686 0.201- 282 1.00 5 1.69
207 0.127 0.691 0.405- 259 0.99 7 1.66
208 0.010 0.687 0.537- 284 1.00 21 1.69
209 0.130 0.687 0.754- 260 1.00 23 1.70
210 0.005 0.687 0.870- 286 1.00 37 1.69
211 0.129 0.687 0.085- 262 1.00 39 1.69
212 0.256 0.686 0.201- 263 1.00 53 1.70
213 0.375 0.687 0.417- 264 1.00 55 1.68
214 0.260 0.687 0.542- 312 1.01 69 1.67
215 0.382 0.685 0.757- 265 1.00 71 1.70
216 0.255 0.687 0.870- 266 1.00 85 1.70
217 0.380 0.687 0.086- 267 1.01 87 1.69
218 0.505 0.116 0.253- 246 1.00 102 1.69
219 0.630 0.116 0.036- 271 1.00 104 1.69
220 0.505 0.116 0.586- 248 1.00 118 1.69
221 0.630 0.117 0.370- 273 1.00 120 1.69
222 0.505 0.116 0.919- 250 1.00 134 1.69
223 0.630 0.116 0.703- 275 1.00 136 1.69
224 0.755 0.116 0.253- 276 1.00 150 1.69
225 0.880 0.116 0.036- 277 1.00 152 1.69
226 0.755 0.116 0.586- 278 1.00 166 1.69
227 0.880 0.116 0.370- 279 1.00 168 1.69
228 0.755 0.116 0.919- 280 1.00 182 1.69
229 0.880 0.116 0.703- 281 1.00 184 1.69
230 0.505 0.687 0.203- 258 1.00 101 1.70
231 0.632 0.687 0.418- 283 0.95 103 1.69
232 0.501 0.688 0.540- 117 1.69
233 0.631 0.687 0.753- 285 1.00 119 1.70
234 0.506 0.687 0.871- 261 1.01 133 1.69
235 0.630 0.687 0.086- 287 1.00 135 1.69
236 0.755 0.687 0.203- 288 1.00 149 1.69
237 0.882 0.687 0.419- 289 1.00 151 1.69
238 0.756 0.687 0.536- 313 1.00 165 1.69
239 0.881 0.687 0.752- 291 1.00 167 1.70
240 0.755 0.687 0.870- 292 1.00 181 1.69
241 0.879 0.687 0.085- 293 1.00 183 1.69
242 0.297 0.781 0.542- 320 1.45 193 1.48
243 0.419 0.779 0.648- 314 1.30 193 1.51
244 0.438 0.826 0.511- 316 1.24 193 1.63
245 0.285 0.844 0.624- 318 1.41 193 1.92
246 0.456 0.114 0.292- 218 1.00
247 0.081 0.114 0.997- 195 1.00
248 0.456 0.114 0.625- 220 1.00
249 0.081 0.114 0.330- 197 1.00
250 0.456 0.114 0.959- 222 1.00
251 0.081 0.114 0.663- 199 1.00
252 0.206 0.114 0.292- 200 1.00
253 0.331 0.114 0.997- 201 1.00
254 0.206 0.114 0.626- 202 1.00
255 0.331 0.114 0.330- 203 1.00
256 0.206 0.114 0.959- 204 1.00
257 0.331 0.114 0.663- 205 1.00
258 0.456 0.689 0.163- 230 1.00
259 0.092 0.692 0.456- 207 0.99
260 0.081 0.689 0.794- 209 1.00
261 0.457 0.688 0.830- 234 1.01
262 0.080 0.689 0.125- 211 1.00
263 0.206 0.689 0.162- 212 1.00
264 0.326 0.688 0.457- 213 1.00
265 0.332 0.688 0.796- 215 1.00
266 0.206 0.689 0.830- 216 1.00
267 0.331 0.689 0.126- 217 1.01
268 0.167 0.835 0.675- 318 1.08
269 0.208 0.919 0.689- 319 1.09
270 0.956 0.114 0.292- 194 1.00
271 0.581 0.114 0.997- 219 1.00
272 0.956 0.114 0.626- 196 1.00
273 0.581 0.114 0.330- 221 1.00
274 0.956 0.114 0.959- 198 1.00
275 0.581 0.114 0.663- 223 1.00
276 0.706 0.114 0.292- 224 1.00
277 0.831 0.114 0.997- 225 1.00
278 0.706 0.114 0.626- 226 1.00
279 0.831 0.114 0.330- 227 1.00
280 0.706 0.114 0.959- 228 1.00
281 0.831 0.114 0.663- 229 1.00
282 0.955 0.689 0.161- 206 1.00
283 0.584 0.693 0.453- 231 0.95
284 0.962 0.690 0.496- 208 1.00
285 0.582 0.689 0.793- 233 1.00
286 0.956 0.689 0.830- 210 1.00
287 0.581 0.689 0.126- 235 1.00
288 0.706 0.689 0.163- 236 1.00
289 0.834 0.689 0.459- 237 1.00
290 0.426 0.706 0.516-
291 0.831 0.689 0.792- 239 1.00
292 0.707 0.689 0.830- 240 1.00
293 0.830 0.689 0.125- 241 1.00
294 0.525 0.775 0.688- 314 0.92
295 0.502 0.822 0.657- 314 0.95
296 0.516 0.822 0.808- 315 0.98
297 0.445 0.786 0.809- 315 0.94
298 0.426 0.834 0.779- 315 0.91
299 0.527 0.789 0.511- 316 1.02
300 0.487 0.799 0.419- 316 0.97
301 0.605 0.839 0.417- 317 0.96
302 0.572 0.862 0.500- 317 0.97
303 0.531 0.872 0.409- 317 1.01
304 0.255 0.818 0.736- 318 1.09
305 0.187 0.893 0.783- 319 1.08
306 0.294 0.901 0.753- 319 1.08
307 0.296 0.815 0.430- 320 1.05
308 0.233 0.766 0.435- 320 1.06
309 0.146 0.834 0.430- 321 1.09
310 0.197 0.856 0.518- 321 1.06
311 0.136 0.806 0.526- 321 1.05
312 0.259 0.721 0.559- 214 1.01
313 0.707 0.689 0.496- 238 1.00
314 0.482 0.797 0.690- 294 0.92 295 0.95 243 1.30 315 1.50
315 0.466 0.811 0.777- 298 0.91 297 0.94 296 0.98 314 1.50
316 0.502 0.813 0.472- 300 0.97 299 1.02 244 1.24 317 1.37
317 0.556 0.849 0.448- 301 0.96 302 0.97 303 1.01 316 1.37
318 0.232 0.844 0.693- 268 1.08 304 1.09 245 1.41 319 1.50
319 0.230 0.892 0.732- 306 1.08 305 1.08 269 1.09 318 1.50
320 0.253 0.796 0.468- 307 1.05 308 1.06 321 1.44 242 1.45
321 0.179 0.825 0.487- 311 1.05 310 1.06 309 1.09 320 1.44
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.997947530 0.367761780 0.269555140
0.997947530 0.435679590 0.186221800
0.122947530 0.367761780 0.352888470
0.122947530 0.435679590 0.102888470
0.999233380 0.640299710 0.266615940
0.999757740 0.162107530 0.186760890
0.124036380 0.641737310 0.349948390
0.124756420 0.162116110 0.102211190
0.998024440 0.231652400 0.268598190
0.997405340 0.571126540 0.185796650
0.123047310 0.231729510 0.353528120
0.122750160 0.571527720 0.101597790
0.997947530 0.503597390 0.269555140
0.997947530 0.299843980 0.186221800
0.122947530 0.503597390 0.352888470
0.122947530 0.299843980 0.102888470
0.997947530 0.367761780 0.602888470
0.997947530 0.435679590 0.519555140
0.122947530 0.367761780 0.686221800
0.122947530 0.435679590 0.436221800
0.001917720 0.641314550 0.602230430
0.000030940 0.162188800 0.519990220
0.125895580 0.641067030 0.687830940
0.125015180 0.162228510 0.435448380
0.997984210 0.231647240 0.601983680
0.497915110 0.572075420 0.520473910
0.122968330 0.231672560 0.686974470
0.123515990 0.572768160 0.434764430
0.997947530 0.503597390 0.602888470
0.997947530 0.299843980 0.519555140
0.122947530 0.503597390 0.686221800
0.122947530 0.299843980 0.436221800
0.997947530 0.367761780 0.936221800
0.997947530 0.435679590 0.852888470
0.122947530 0.367761780 0.019555140
0.122947530 0.435679590 0.769555140
0.999887150 0.641013930 0.935468540
0.999974750 0.162206350 0.853384640
0.124781390 0.641096340 0.020044390
0.125007410 0.162181970 0.768859650
0.998011480 0.231657210 0.935423820
0.499130170 0.571449680 0.854456790
0.122990080 0.231668800 0.020386970
0.123542680 0.571539570 0.769094790
0.997947530 0.503597390 0.936221800
0.997947530 0.299843980 0.852888470
0.122947530 0.503597390 0.019555140
0.122947530 0.299843980 0.769555140
0.247947530 0.367761780 0.269555140
0.247947530 0.435679590 0.186221800
0.372947530 0.367761780 0.352888470
0.372947530 0.435679590 0.102888470
0.249351250 0.640448200 0.266548880
0.249754900 0.162111950 0.186753660
0.373238420 0.640952280 0.352101420
0.374757880 0.162117160 0.102209300
0.248037950 0.231651920 0.268603410
0.247960780 0.571178400 0.185815910
0.373049700 0.231728810 0.353531540
0.373217200 0.571532150 0.101850720
0.247947530 0.503597390 0.269555140
0.247947530 0.299843980 0.186221800
0.372947530 0.503597390 0.352888470
0.372947530 0.299843980 0.102888470
0.247947530 0.367761780 0.602888470
0.247947530 0.435679590 0.519555140
0.372947530 0.367761780 0.686221800
0.372947530 0.435679590 0.436221800
0.252479680 0.641875150 0.605827820
0.250044880 0.162219920 0.520002840
0.376336590 0.639562250 0.690579180
0.375016560 0.162228620 0.435440110
0.247992250 0.231664410 0.602039860
0.248174540 0.572895830 0.520840450
0.373013790 0.231662650 0.686981210
0.372924670 0.571902480 0.435313360
0.247947530 0.503597390 0.602888470
0.247947530 0.299843980 0.519555140
0.372947530 0.503597390 0.686221800
0.372947530 0.299843980 0.436221800
0.247947530 0.367761780 0.936221800
0.247947530 0.435679590 0.852888470
0.372947530 0.367761780 0.019555140
0.372947530 0.435679590 0.769555140
0.250054750 0.641010110 0.936084960
0.249988400 0.162223970 0.853398210
0.375331690 0.641063380 0.020226630
0.375007990 0.162158910 0.768836010
0.248010730 0.231664770 0.935472860
0.248249870 0.571550860 0.854181010
0.373012890 0.231670660 0.020386250
0.374053620 0.570552130 0.770847890
0.247947530 0.503597390 0.936221800
0.247947530 0.299843980 0.852888470
0.372947530 0.503597390 0.019555140
0.372947530 0.299843980 0.769555140
0.497947530 0.367761780 0.269555140
0.497947530 0.435679590 0.186221800
0.622947530 0.367761780 0.352888470
0.622947530 0.435679590 0.102888470
0.499396180 0.641251160 0.268992510
0.499759230 0.162113130 0.186745950
0.624856470 0.640944870 0.352855210
0.624762820 0.162113890 0.102205750
0.498024440 0.231652400 0.268598190
0.497958740 0.571711310 0.187100130
0.623047310 0.231729510 0.353528120
0.623072900 0.571569050 0.102350780
0.497947530 0.503597390 0.269555140
0.497947530 0.299843980 0.186221800
0.622947530 0.503597390 0.352888470
0.622947530 0.299843980 0.102888470
0.497947530 0.367761780 0.602888470
0.497947530 0.435679590 0.519555140
0.622947530 0.367761780 0.686221800
0.622947530 0.435679590 0.436221800
0.499588080 0.641173220 0.603934640
0.500044410 0.162193940 0.519996420
0.625762280 0.640959930 0.686771490
0.625024030 0.162238980 0.435453560
0.497984210 0.231647240 0.601983680
0.998727680 0.571848430 0.520165700
0.622968330 0.231672560 0.686974470
0.622954210 0.571776600 0.435561740
0.497947530 0.503597390 0.602888470
0.497947530 0.299843980 0.519555140
0.622947530 0.503597390 0.686221800
0.622947530 0.299843980 0.436221800
0.497947530 0.367761780 0.936221800
0.497947530 0.435679590 0.852888470
0.622947530 0.367761780 0.019555140
0.622947530 0.435679590 0.769555140
0.500709720 0.640897040 0.936282940
0.499976860 0.162211410 0.853375340
0.625424760 0.640961990 0.020579900
0.625011740 0.162169090 0.768846810
0.498011480 0.231657210 0.935423820
0.998274470 0.571586240 0.853593980
0.622990080 0.231668800 0.020386970
0.623525960 0.571563080 0.768786530
0.497947530 0.503597390 0.936221800
0.497947530 0.299843980 0.852888470
0.622947530 0.503597390 0.019555140
0.622947530 0.299843980 0.769555140
0.747947530 0.367761780 0.269555140
0.747947530 0.435679590 0.186221800
0.872947530 0.367761780 0.352888470
0.872947530 0.435679590 0.102888470
0.750139710 0.640973280 0.268886010
0.749763810 0.162113720 0.186746560
0.875574920 0.640919620 0.352908070
0.874767960 0.162114910 0.102205660
0.748037950 0.231651920 0.268603410
0.748160480 0.571576930 0.186871930
0.873049700 0.231728810 0.353531540
0.872655990 0.571512040 0.101522440
0.747947530 0.503597390 0.269555140
0.747947530 0.299843980 0.186221800
0.872947530 0.503597390 0.352888470
0.872947530 0.299843980 0.102888470
0.747947530 0.367761780 0.602888470
0.747947530 0.435679590 0.519555140
0.872947530 0.367761780 0.686221800
0.872947530 0.435679590 0.436221800
0.750843580 0.640999880 0.602235930
0.750044810 0.162203950 0.520024640
0.876200440 0.641207110 0.686339400
0.875003390 0.162222230 0.435441510
0.747992250 0.231664410 0.602039860
0.748295150 0.571634380 0.520198740
0.873013790 0.231662650 0.686981210
0.873386360 0.571688780 0.435434790
0.747947530 0.503597390 0.602888470
0.747947530 0.299843980 0.519555140
0.872947530 0.503597390 0.686221800
0.872947530 0.299843980 0.436221800
0.747947530 0.367761780 0.936221800
0.747947530 0.435679590 0.852888470
0.872947530 0.367761780 0.019555140
0.872947530 0.435679590 0.769555140
0.750000040 0.640988500 0.935369690
0.749981370 0.162220280 0.853404470
0.874775540 0.640997190 0.019749170
0.875001750 0.162156820 0.768849130
0.748010730 0.231664770 0.935472860
0.748478060 0.571587970 0.853450230
0.873012890 0.231670660 0.020386250
0.873520100 0.571758140 0.768444150
0.747947530 0.503597390 0.936221800
0.747947530 0.299843980 0.852888470
0.872947530 0.503597390 0.019555140
0.872947530 0.299843980 0.769555140
0.372689860 0.804198540 0.579583180
0.005003140 0.116353160 0.252559750
0.129995220 0.116372560 0.036380000
0.005192070 0.116396180 0.585748910
0.130060160 0.116482170 0.369604910
0.005062400 0.116413070 0.919145650
0.130163020 0.116432190 0.703043410
0.255001170 0.116350140 0.252534330
0.379987530 0.116373450 0.036378440
0.255205680 0.116473330 0.585819210
0.380062800 0.116493470 0.369579080
0.255045460 0.116424010 0.919154770
0.380197530 0.116385850 0.703087610
0.004143560 0.686191140 0.200958620
0.127221730 0.690579130 0.405210040
0.009512760 0.687179550 0.537481330
0.130003850 0.686872380 0.753887250
0.004732770 0.686894880 0.869868680
0.129383770 0.686987580 0.085436840
0.255586020 0.686337750 0.200785810
0.374949130 0.686864980 0.416832540
0.260161510 0.687461220 0.541778910
0.381889580 0.684974970 0.757335590
0.254862760 0.686941740 0.870477770
0.380447790 0.686852670 0.085831550
0.505007450 0.116365930 0.252558600
0.629987140 0.116366220 0.036387330
0.505246680 0.116421180 0.585765420
0.630073550 0.116501850 0.369587610
0.505052740 0.116429680 0.919161950
0.630207390 0.116401550 0.703073730
0.755006540 0.116362880 0.252554910
0.880003780 0.116374800 0.036373540
0.755205280 0.116392910 0.585743980
0.880036980 0.116455630 0.369633610
0.755056390 0.116421940 0.919156380
0.880170050 0.116381960 0.703077750
0.505160540 0.686995550 0.203062250
0.631746570 0.686677580 0.418333140
0.501244700 0.687779300 0.540380770
0.630597590 0.686652030 0.752983060
0.506463240 0.686621230 0.870544580
0.630317620 0.686837020 0.086158830
0.755126300 0.686832960 0.203189630
0.882274200 0.686550330 0.418832770
0.755534820 0.686656040 0.536192530
0.880511670 0.686946540 0.752400850
0.755299100 0.686800140 0.869693050
0.879118350 0.686972650 0.085078480
0.297088280 0.780917840 0.541663580
0.419237020 0.779061870 0.647816720
0.437611910 0.825577810 0.510625840
0.285082930 0.844378820 0.624062560
0.456039940 0.113817690 0.292357400
0.081046530 0.113819190 0.996580450
0.456258980 0.113814360 0.625488760
0.081043160 0.113919090 0.329875150
0.456064400 0.113875420 0.958906280
0.081211930 0.113894180 0.663247800
0.206040680 0.113794990 0.292332970
0.331040480 0.113824780 0.996575430
0.206228180 0.113910830 0.625570770
0.331037420 0.113912630 0.329864300
0.206059250 0.113873330 0.958904620
0.331260640 0.113837270 0.663284010
0.456299450 0.689462440 0.163103480
0.092375080 0.691581820 0.455762340
0.080844650 0.689189960 0.793588010
0.457336890 0.688393920 0.830349360
0.080408150 0.689243860 0.125476850
0.206170730 0.689338190 0.161564680
0.326115230 0.688164780 0.456882030
0.331992650 0.687906310 0.796151230
0.205995240 0.689297240 0.830437300
0.331328560 0.689137750 0.125791770
0.167016370 0.834646040 0.675061180
0.208128910 0.918888810 0.689241130
0.956034520 0.113794880 0.292345780
0.581046620 0.113818490 0.996576230
0.956219380 0.113841650 0.625504640
0.581052320 0.113936180 0.329861460
0.956074610 0.113850260 0.958889250
0.581257010 0.113854310 0.663282230
0.706043000 0.113827780 0.292359180
0.831054450 0.113817910 0.996574490
0.706244350 0.113839060 0.625514430
0.831039460 0.113903020 0.329880940
0.706069340 0.113853470 0.958898550
0.831223510 0.113842180 0.663281800
0.955025280 0.689007610 0.161387410
0.584250480 0.693396930 0.452902620
0.962405530 0.689688210 0.496009370
0.582040170 0.688631970 0.793381580
0.955913120 0.689322610 0.829851690
0.581319560 0.689307240 0.125956870
0.706098490 0.689320040 0.163455470
0.833806540 0.689166690 0.458967270
0.425543760 0.706449960 0.516422100
0.831437610 0.689258570 0.792074760
0.706506000 0.689195240 0.829649270
0.830390370 0.689354690 0.125170560
0.524824480 0.774504750 0.688077040
0.501751180 0.822244270 0.656915050
0.515607230 0.821645960 0.808292030
0.445399200 0.786063380 0.809104130
0.426431840 0.834298160 0.778993820
0.527289120 0.788669990 0.511145150
0.487272790 0.798943620 0.419442130
0.605124180 0.838856110 0.416557970
0.571986460 0.861956210 0.499762700
0.531064610 0.872428270 0.408713130
0.255267930 0.817797280 0.735847320
0.186600940 0.892773230 0.782984920
0.293730620 0.901451430 0.752670720
0.295878040 0.814781250 0.430477440
0.233441910 0.766058730 0.435143030
0.145704690 0.833550820 0.430299280
0.196955080 0.855735530 0.518133120
0.135596010 0.806419630 0.525699490
0.259087750 0.721427780 0.558755940
0.706877910 0.688598440 0.495974480
0.482024710 0.797136220 0.689698580
0.466068960 0.810580470 0.776531270
0.502383070 0.812636880 0.471742390
0.555602900 0.848600600 0.447878630
0.231709510 0.844406520 0.693377400
0.230090410 0.892200740 0.731675220
0.252673060 0.796206340 0.468156500
0.178589050 0.824655300 0.487333330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064650769 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.035127506 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060953273 0.000000000 0.000000000 1.000000000
Length of vectors
0.064650769 0.035127506 0.060953273
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1416 max aug-charges IRDMAX= 4346
dimension x,y,z NGX = 80 NGY = 140 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 280 NGZF= 160
support grid NGXF= 160 NGYF= 280 NGZF= 160
ions per type = 193 52 68 8
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.18, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 16.35, 16.21 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 25.22 46.42 26.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.547E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.50 151.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.895911 1.693026 10.920799 0.802656
Thomas-Fermi vector in A = 2.018303
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 161
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.99794753 0.36776178 0.26955514
0.99794753 0.43567959 0.18622180
0.12294753 0.36776178 0.35288847
0.12294753 0.43567959 0.10288847
0.99923338 0.64029971 0.26661594
0.99975774 0.16210753 0.18676089
0.12403638 0.64173731 0.34994839
0.12475642 0.16211611 0.10221119
0.99802444 0.23165240 0.26859819
0.99740534 0.57112654 0.18579665
0.12304731 0.23172951 0.35352812
0.12275016 0.57152772 0.10159779
0.99794753 0.50359739 0.26955514
0.99794753 0.29984398 0.18622180
0.12294753 0.50359739 0.35288847
0.12294753 0.29984398 0.10288847
0.99794753 0.36776178 0.60288847
0.99794753 0.43567959 0.51955514
0.12294753 0.36776178 0.68622180
0.12294753 0.43567959 0.43622180
0.00191772 0.64131455 0.60223043
0.00003094 0.16218880 0.51999022
0.12589558 0.64106703 0.68783094
0.12501518 0.16222851 0.43544838
0.99798421 0.23164724 0.60198368
0.49791511 0.57207542 0.52047391
0.12296833 0.23167256 0.68697447
0.12351599 0.57276816 0.43476443
0.99794753 0.50359739 0.60288847
0.99794753 0.29984398 0.51955514
0.12294753 0.50359739 0.68622180
0.12294753 0.29984398 0.43622180
0.99794753 0.36776178 0.93622180
0.99794753 0.43567959 0.85288847
0.12294753 0.36776178 0.01955514
0.12294753 0.43567959 0.76955514
0.99988715 0.64101393 0.93546854
0.99997475 0.16220635 0.85338464
0.12478139 0.64109634 0.02004439
0.12500741 0.16218197 0.76885965
0.99801148 0.23165721 0.93542382
0.49913017 0.57144968 0.85445679
0.12299008 0.23166880 0.02038697
0.12354268 0.57153957 0.76909479
0.99794753 0.50359739 0.93622180
0.99794753 0.29984398 0.85288847
0.12294753 0.50359739 0.01955514
0.12294753 0.29984398 0.76955514
0.24794753 0.36776178 0.26955514
0.24794753 0.43567959 0.18622180
0.37294753 0.36776178 0.35288847
0.37294753 0.43567959 0.10288847
0.24935125 0.64044820 0.26654888
0.24975490 0.16211195 0.18675366
0.37323842 0.64095228 0.35210142
0.37475788 0.16211716 0.10220930
0.24803795 0.23165192 0.26860341
0.24796078 0.57117840 0.18581591
0.37304970 0.23172881 0.35353154
0.37321720 0.57153215 0.10185072
0.24794753 0.50359739 0.26955514
0.24794753 0.29984398 0.18622180
0.37294753 0.50359739 0.35288847
0.37294753 0.29984398 0.10288847
0.24794753 0.36776178 0.60288847
0.24794753 0.43567959 0.51955514
0.37294753 0.36776178 0.68622180
0.37294753 0.43567959 0.43622180
0.25247968 0.64187515 0.60582782
0.25004488 0.16221992 0.52000284
0.37633659 0.63956225 0.69057918
0.37501656 0.16222862 0.43544011
0.24799225 0.23166441 0.60203986
0.24817454 0.57289583 0.52084045
0.37301379 0.23166265 0.68698121
0.37292467 0.57190248 0.43531336
0.24794753 0.50359739 0.60288847
0.24794753 0.29984398 0.51955514
0.37294753 0.50359739 0.68622180
0.37294753 0.29984398 0.43622180
0.24794753 0.36776178 0.93622180
0.24794753 0.43567959 0.85288847
0.37294753 0.36776178 0.01955514
0.37294753 0.43567959 0.76955514
0.25005475 0.64101011 0.93608496
0.24998840 0.16222397 0.85339821
0.37533169 0.64106338 0.02022663
0.37500799 0.16215891 0.76883601
0.24801073 0.23166477 0.93547286
0.24824987 0.57155086 0.85418101
0.37301289 0.23167066 0.02038625
0.37405362 0.57055213 0.77084789
0.24794753 0.50359739 0.93622180
0.24794753 0.29984398 0.85288847
0.37294753 0.50359739 0.01955514
0.37294753 0.29984398 0.76955514
0.49794753 0.36776178 0.26955514
0.49794753 0.43567959 0.18622180
0.62294753 0.36776178 0.35288847
0.62294753 0.43567959 0.10288847
0.49939618 0.64125116 0.26899251
0.49975923 0.16211313 0.18674595
0.62485647 0.64094487 0.35285521
0.62476282 0.16211389 0.10220575
0.49802444 0.23165240 0.26859819
0.49795874 0.57171131 0.18710013
0.62304731 0.23172951 0.35352812
0.62307290 0.57156905 0.10235078
0.49794753 0.50359739 0.26955514
0.49794753 0.29984398 0.18622180
0.62294753 0.50359739 0.35288847
0.62294753 0.29984398 0.10288847
0.49794753 0.36776178 0.60288847
0.49794753 0.43567959 0.51955514
0.62294753 0.36776178 0.68622180
0.62294753 0.43567959 0.43622180
0.49958808 0.64117322 0.60393464
0.50004441 0.16219394 0.51999642
0.62576228 0.64095993 0.68677149
0.62502403 0.16223898 0.43545356
0.49798421 0.23164724 0.60198368
0.99872768 0.57184843 0.52016570
0.62296833 0.23167256 0.68697447
0.62295421 0.57177660 0.43556174
0.49794753 0.50359739 0.60288847
0.49794753 0.29984398 0.51955514
0.62294753 0.50359739 0.68622180
0.62294753 0.29984398 0.43622180
0.49794753 0.36776178 0.93622180
0.49794753 0.43567959 0.85288847
0.62294753 0.36776178 0.01955514
0.62294753 0.43567959 0.76955514
0.50070972 0.64089704 0.93628294
0.49997686 0.16221141 0.85337534
0.62542476 0.64096199 0.02057990
0.62501174 0.16216909 0.76884681
0.49801148 0.23165721 0.93542382
0.99827447 0.57158624 0.85359398
0.62299008 0.23166880 0.02038697
0.62352596 0.57156308 0.76878653
0.49794753 0.50359739 0.93622180
0.49794753 0.29984398 0.85288847
0.62294753 0.50359739 0.01955514
0.62294753 0.29984398 0.76955514
0.74794753 0.36776178 0.26955514
0.74794753 0.43567959 0.18622180
0.87294753 0.36776178 0.35288847
0.87294753 0.43567959 0.10288847
0.75013971 0.64097328 0.26888601
0.74976381 0.16211372 0.18674656
0.87557492 0.64091962 0.35290807
0.87476796 0.16211491 0.10220566
0.74803795 0.23165192 0.26860341
0.74816048 0.57157693 0.18687193
0.87304970 0.23172881 0.35353154
0.87265599 0.57151204 0.10152244
0.74794753 0.50359739 0.26955514
0.74794753 0.29984398 0.18622180
0.87294753 0.50359739 0.35288847
0.87294753 0.29984398 0.10288847
0.74794753 0.36776178 0.60288847
0.74794753 0.43567959 0.51955514
0.87294753 0.36776178 0.68622180
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8.99168818 19.62300550 2.06644967
10.92173374 19.62336989 2.68165208
12.89708609 19.61900436 7.52982162
6.58219173 20.11101966 8.47242614
12.86044415 19.62161998 12.99478643
10.92803699 19.61981712 13.61123422
12.84424573 19.62435630 2.05354946
8.11783811 22.04838436 11.28859880
7.76094676 23.40741965 10.77735488
7.97526826 23.39038713 13.26084713
6.88931011 22.37743220 13.27417045
6.59592830 23.75056642 12.78018040
8.15596047 22.45163645 8.38585244
7.53699908 22.74410327 6.88137178
9.35989138 23.88032086 6.83405422
8.84732641 24.53792804 8.19911185
8.21435869 24.83604371 6.70535170
3.94841287 23.28082398 12.07231849
2.88629109 25.41521834 12.84565843
4.54334299 25.66226690 12.34832336
4.57655868 23.19496449 7.06241719
3.61081410 21.80794543 7.13896090
2.25371935 23.72929135 7.05949429
3.04644603 24.36083946 8.50049715
2.09736112 22.95692823 8.62463109
4.00749677 20.53740404 9.16695554
10.93378959 19.60282758 8.13696228
7.45582325 22.69265071 11.31520180
7.20902417 23.07537786 12.73977978
7.77072066 23.13391916 7.73941037
8.59391009 24.15772427 7.34790128
3.58401782 24.03832838 11.37555656
3.55897404 25.39892085 12.00387098
3.90827614 22.66617915 7.68058022
2.76236542 23.47605618 7.99519549
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 131215
maximum and minimum number of plane-waves per node : 131215 131215
maximum number of plane-waves: 131215
maximum index in each direction:
IXMAX= 25 IYMAX= 46 IZMAX= 26
IXMIN= -25 IYMIN= -46 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 192 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 893589. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28738. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1551 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5834652E+04 (-0.4076782E+05)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -79229.33341865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.65816606
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02979654
eigenvalues EBANDS = -370.69267602
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5834.65241807 eV
energy without entropy = 5834.62262152 energy(sigma->0) = 5834.64248589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.6739671E+04 (-0.6431339E+04)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -79229.33341865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.65816606
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03282417
eigenvalues EBANDS = -7110.36703011
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -905.01890839 eV
energy without entropy = -905.05173256 energy(sigma->0) = -905.02984978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.9183364E+03 (-0.9069201E+03)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -79229.33341865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.65816606
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02559420
eigenvalues EBANDS = -8028.69618386
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1823.35529211 eV
energy without entropy = -1823.38088631 energy(sigma->0) = -1823.36382351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.4180090E+02 (-0.4160388E+02)
number of electron 1184.0000000 magnetization
augmentation part 1184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -79229.33341865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.65816606
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02602915
eigenvalues EBANDS = -8070.49751631
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1865.15618961 eV
energy without entropy = -1865.18221876 energy(sigma->0) = -1865.16486599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1583064E+01 (-0.1581469E+01)
number of electron 1183.9999882 magnetization
augmentation part -1.1665916 magnetization
Broyden mixing:
rms(total) = 0.77100E+01 rms(broyden)= 0.77054E+01
rms(prec ) = 0.79511E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -79229.33341865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.65816606
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02604694
eigenvalues EBANDS = -8072.08059819
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1866.73925370 eV
energy without entropy = -1866.76530064 energy(sigma->0) = -1866.74793601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1045168E+03 (-0.3719824E+02)
number of electron 1184.0000012 magnetization
augmentation part -6.1283509 magnetization
Broyden mixing:
rms(total) = 0.46661E+01 rms(broyden)= 0.46648E+01
rms(prec ) = 0.47220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -80439.38727888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.77208207
PAW double counting = 62616.21831320 -59345.39338081
entropy T*S EENTRO = 0.02647827
eigenvalues EBANDS = -6818.95192068
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1762.22240638 eV
energy without entropy = -1762.24888465 energy(sigma->0) = -1762.23123247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.2263844E+01 (-0.8445851E+01)
number of electron 1184.0000022 magnetization
augmentation part -8.5059403 magnetization
Broyden mixing:
rms(total) = 0.20185E+01 rms(broyden)= 0.20179E+01
rms(prec ) = 0.20606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.2730 1.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -80816.45826113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.27659380
PAW double counting = 96839.44096023 -93574.46131441
entropy T*S EENTRO = 0.02579776
eigenvalues EBANDS = -6464.27563901
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1759.95856231 eV
energy without entropy = -1759.98436006 energy(sigma->0) = -1759.96716156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.2480316E+01 (-0.1393583E+01)
number of electron 1183.9999996 magnetization
augmentation part -7.5736217 magnetization
Broyden mixing:
rms(total) = 0.82596E+00 rms(broyden)= 0.82576E+00
rms(prec ) = 0.85116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.2834 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -80860.12619397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96661566
PAW double counting = 108996.16439541 -105731.22512743
entropy T*S EENTRO = 0.02544167
eigenvalues EBANDS = -6424.77667797
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.47824616 eV
energy without entropy = -1757.50368783 energy(sigma->0) = -1757.48672672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.4911291E+00 (-0.4261672E+00)
number of electron 1184.0000000 magnetization
augmentation part -7.2950841 magnetization
Broyden mixing:
rms(total) = 0.21882E+00 rms(broyden)= 0.21872E+00
rms(prec ) = 0.23008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.4777 1.1016 1.1016 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81075.40052369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.65721912
PAW double counting = 119093.22140515 -115831.08679428
entropy T*S EENTRO = 0.04005530
eigenvalues EBANDS = -6223.91177908
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1756.98711702 eV
energy without entropy = -1757.02717231 energy(sigma->0) = -1757.00046878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4644919E-01 (-0.1254207E+00)
number of electron 1184.0000006 magnetization
augmentation part -7.5875561 magnetization
Broyden mixing:
rms(total) = 0.18215E+00 rms(broyden)= 0.18191E+00
rms(prec ) = 0.19282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.4111 1.1321 1.1321 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81132.72220256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.01713537
PAW double counting = 120947.49784700 -117685.48355638
entropy T*S EENTRO = 0.03593019
eigenvalues EBANDS = -6169.87202030
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03356621 eV
energy without entropy = -1757.06949641 energy(sigma->0) = -1757.04554294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.5681744E-02 (-0.7046947E-01)
number of electron 1184.0000004 magnetization
augmentation part -7.5479032 magnetization
Broyden mixing:
rms(total) = 0.96154E-01 rms(broyden)= 0.95973E-01
rms(prec ) = 0.10420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
2.3134 1.8740 1.0270 1.0270 1.0213 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81134.88365576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.24810304
PAW double counting = 120229.27808392 -116966.74403803
entropy T*S EENTRO = 0.02875735
eigenvalues EBANDS = -6167.44843544
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.02788447 eV
energy without entropy = -1757.05664181 energy(sigma->0) = -1757.03747025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1061466E-01 (-0.1502811E-01)
number of electron 1184.0000002 magnetization
augmentation part -7.4633599 magnetization
Broyden mixing:
rms(total) = 0.76895E-01 rms(broyden)= 0.76853E-01
rms(prec ) = 0.84938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.4634 1.8769 1.2065 0.9235 0.9235 0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81147.58007092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.17731319
PAW double counting = 119742.38923633 -116479.43069237
entropy T*S EENTRO = 0.03115970
eigenvalues EBANDS = -6155.11874551
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03849912 eV
energy without entropy = -1757.06965882 energy(sigma->0) = -1757.04888569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.1898863E-01 (-0.4651185E-02)
number of electron 1184.0000003 magnetization
augmentation part -7.4803661 magnetization
Broyden mixing:
rms(total) = 0.55518E-01 rms(broyden)= 0.55457E-01
rms(prec ) = 0.64801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.3964 2.3964 1.1520 1.1520 1.0587 0.9056 0.9056 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81170.93442496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.10614668
PAW double counting = 119934.71746035 -116671.81295995
entropy T*S EENTRO = 0.04176668
eigenvalues EBANDS = -6132.63079975
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.01951049 eV
energy without entropy = -1757.06127717 energy(sigma->0) = -1757.03343272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4305152E-03 (-0.1201725E-01)
number of electron 1184.0000004 magnetization
augmentation part -7.5235770 magnetization
Broyden mixing:
rms(total) = 0.62818E-01 rms(broyden)= 0.62433E-01
rms(prec ) = 0.68981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.4900 2.2426 1.4275 1.1096 1.1096 0.9439 0.8279 0.8279 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81180.56569560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.22359557
PAW double counting = 119835.80943482 -116572.81332208
entropy T*S EENTRO = 0.03634346
eigenvalues EBANDS = -6123.20359764
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.01994101 eV
energy without entropy = -1757.05628447 energy(sigma->0) = -1757.03205549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.5001817E-03 (-0.5876971E-02)
number of electron 1184.0000003 magnetization
augmentation part -7.5006434 magnetization
Broyden mixing:
rms(total) = 0.19660E-01 rms(broyden)= 0.19307E-01
rms(prec ) = 0.25471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.6431 2.3963 1.6210 1.1375 1.1375 0.8722 0.8722 0.9217 0.7698 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81189.98308351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.35034187
PAW double counting = 119799.77933362 -116536.77452752
entropy T*S EENTRO = 0.03826666
eigenvalues EBANDS = -6113.92307241
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.01944083 eV
energy without entropy = -1757.05770749 energy(sigma->0) = -1757.03219638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.3258392E-02 (-0.3712651E-03)
number of electron 1184.0000003 magnetization
augmentation part -7.5014205 magnetization
Broyden mixing:
rms(total) = 0.89154E-02 rms(broyden)= 0.88867E-02
rms(prec ) = 0.14027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.8896 2.4771 1.5480 1.1546 1.1546 0.9110 0.9110 0.9973 0.9151 0.9151
0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81200.16951604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.49456147
PAW double counting = 119726.80226733 -116463.78823644
entropy T*S EENTRO = 0.03718050
eigenvalues EBANDS = -6103.89225650
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.02269922 eV
energy without entropy = -1757.05987972 energy(sigma->0) = -1757.03509272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.4155765E-02 (-0.1742078E-03)
number of electron 1184.0000003 magnetization
augmentation part -7.4996368 magnetization
Broyden mixing:
rms(total) = 0.75034E-02 rms(broyden)= 0.74995E-02
rms(prec ) = 0.11239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
3.1389 2.4439 1.9045 1.1888 1.1888 0.8931 0.8931 1.2228 0.9733 0.9733
0.7400 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81208.79720644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.55820187
PAW double counting = 119695.51992692 -116432.49520473
entropy T*S EENTRO = 0.03729412
eigenvalues EBANDS = -6095.34316719
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.02685498 eV
energy without entropy = -1757.06414911 energy(sigma->0) = -1757.03928636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.6134234E-02 (-0.1217148E-03)
number of electron 1184.0000003 magnetization
augmentation part -7.4990692 magnetization
Broyden mixing:
rms(total) = 0.64079E-02 rms(broyden)= 0.63649E-02
rms(prec ) = 0.81513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
3.9338 2.5117 1.7986 1.7986 1.1781 1.1781 0.8799 0.8799 1.0533 1.0533
0.9419 0.7303 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81219.54488761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.64268730
PAW double counting = 119698.07806592 -116435.06375384
entropy T*S EENTRO = 0.03687817
eigenvalues EBANDS = -6084.67527962
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03298922 eV
energy without entropy = -1757.06986738 energy(sigma->0) = -1757.04528194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3991359E-02 (-0.2100646E-03)
number of electron 1184.0000003 magnetization
augmentation part -7.5036100 magnetization
Broyden mixing:
rms(total) = 0.15213E-01 rms(broyden)= 0.15180E-01
rms(prec ) = 0.16996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
4.4721 2.5660 1.9320 1.9320 1.1220 1.1220 1.2206 1.2206 0.8919 0.8919
0.9342 0.8309 0.8309 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81226.74682942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.70261580
PAW double counting = 119717.15060664 -116454.14162373
entropy T*S EENTRO = 0.03657574
eigenvalues EBANDS = -6077.53162605
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03698058 eV
energy without entropy = -1757.07355631 energy(sigma->0) = -1757.04917249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.1741391E-02 (-0.2039180E-03)
number of electron 1184.0000003 magnetization
augmentation part -7.5013754 magnetization
Broyden mixing:
rms(total) = 0.37736E-02 rms(broyden)= 0.36794E-02
rms(prec ) = 0.42767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
5.4286 2.7833 2.3758 1.6458 1.1582 1.1582 0.8793 0.8793 1.1243 1.1243
1.1641 0.9186 0.7997 0.7997 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81229.92262549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.70883515
PAW double counting = 119731.78161834 -116468.77638776
entropy T*S EENTRO = 0.03696819
eigenvalues EBANDS = -6074.36043086
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03872197 eV
energy without entropy = -1757.07569016 energy(sigma->0) = -1757.05104470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1102443E-02 (-0.2708635E-04)
number of electron 1184.0000003 magnetization
augmentation part -7.4972542 magnetization
Broyden mixing:
rms(total) = 0.80050E-02 rms(broyden)= 0.79634E-02
rms(prec ) = 0.87349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
5.6435 2.7756 2.3441 1.7888 1.0636 1.0636 1.1088 1.1088 0.9003 0.9003
0.9318 0.9318 1.0532 1.0532 0.7708 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81231.47498502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69435292
PAW double counting = 119724.66750543 -116461.66229059
entropy T*S EENTRO = 0.03733524
eigenvalues EBANDS = -6072.79504286
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.03982441 eV
energy without entropy = -1757.07715965 energy(sigma->0) = -1757.05226949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.5091320E-03 (-0.1405873E-04)
number of electron 1184.0000003 magnetization
augmentation part -7.4980433 magnetization
Broyden mixing:
rms(total) = 0.15518E-02 rms(broyden)= 0.15120E-02
rms(prec ) = 0.18900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
6.3769 2.8758 2.4115 2.4115 1.1038 1.1038 1.3002 1.3002 1.1307 1.1307
0.8860 0.8860 0.9768 0.8993 0.8993 0.7637 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81232.15586807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69169247
PAW double counting = 119723.87073539 -116460.86287385
entropy T*S EENTRO = 0.03704556
eigenvalues EBANDS = -6072.11436550
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04033354 eV
energy without entropy = -1757.07737911 energy(sigma->0) = -1757.05268206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.9381446E-03 (-0.1066524E-04)
number of electron 1184.0000003 magnetization
augmentation part -7.4994713 magnetization
Broyden mixing:
rms(total) = 0.29353E-02 rms(broyden)= 0.29209E-02
rms(prec ) = 0.32645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
6.8573 3.0501 2.4022 2.4022 1.5098 1.0234 1.0234 0.8954 0.8954 1.0395
1.0395 1.0932 1.0932 1.0543 0.9666 0.9666 0.7607 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81233.49078889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.68984244
PAW double counting = 119727.39888246 -116464.38903790
entropy T*S EENTRO = 0.03694303
eigenvalues EBANDS = -6070.78041328
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04127169 eV
energy without entropy = -1757.07821472 energy(sigma->0) = -1757.05358603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) :-0.2247943E-03 (-0.1648380E-05)
number of electron 1184.0000003 magnetization
augmentation part -7.4991912 magnetization
Broyden mixing:
rms(total) = 0.13280E-02 rms(broyden)= 0.13242E-02
rms(prec ) = 0.14676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
7.0350 3.1714 2.5856 2.0995 2.0995 1.1069 1.1069 1.1068 1.1068 0.8906
0.8906 1.1721 1.1721 0.9104 0.9104 0.9729 0.8548 0.7998 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81233.79646341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69046414
PAW double counting = 119725.94948475 -116462.94071583
entropy T*S EENTRO = 0.03702096
eigenvalues EBANDS = -6070.47458756
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04149648 eV
energy without entropy = -1757.07851744 energy(sigma->0) = -1757.05383680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.1943495E-03 (-0.3399977E-05)
number of electron 1184.0000003 magnetization
augmentation part -7.4990877 magnetization
Broyden mixing:
rms(total) = 0.10438E-02 rms(broyden)= 0.10368E-02
rms(prec ) = 0.11248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
7.3074 3.2091 2.5245 2.0436 2.0436 1.0983 1.0983 1.0820 1.0820 1.1442
1.1442 0.8879 0.8879 0.9634 0.9634 0.9647 0.8377 0.8377 0.7620 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.00973982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69126305
PAW double counting = 119724.43353260 -116461.42556024
entropy T*S EENTRO = 0.03707206
eigenvalues EBANDS = -6070.26155894
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04169083 eV
energy without entropy = -1757.07876289 energy(sigma->0) = -1757.05404818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.4334780E-04 (-0.1022830E-05)
number of electron 1184.0000003 magnetization
augmentation part -7.4991964 magnetization
Broyden mixing:
rms(total) = 0.81557E-03 rms(broyden)= 0.81535E-03
rms(prec ) = 0.88857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
7.5311 3.3920 2.5367 2.1739 2.1739 0.9741 0.9741 1.2708 1.2708 1.1414
1.1414 1.0406 1.0406 0.8899 0.8899 0.9356 0.9356 0.8513 0.8513 0.7723
0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.08123691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69123478
PAW double counting = 119725.72438647 -116462.71614158
entropy T*S EENTRO = 0.03706537
eigenvalues EBANDS = -6070.19034277
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04173418 eV
energy without entropy = -1757.07879955 energy(sigma->0) = -1757.05408930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) :-0.8334490E-04 (-0.1492888E-05)
number of electron 1184.0000003 magnetization
augmentation part -7.4994190 magnetization
Broyden mixing:
rms(total) = 0.59324E-03 rms(broyden)= 0.59157E-03
rms(prec ) = 0.64561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.7714 3.8787 2.6495 2.2395 2.2395 1.0197 1.0197 1.0964 1.0964 1.2905
1.2905 1.1607 1.1607 0.8875 0.8875 0.9088 0.9088 0.9339 0.8358 0.8358
0.7611 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.17986770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69212562
PAW double counting = 119727.68704323 -116464.67915329
entropy T*S EENTRO = 0.03704569
eigenvalues EBANDS = -6070.09231153
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04181752 eV
energy without entropy = -1757.07886321 energy(sigma->0) = -1757.05416609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.6455771E-04 (-0.5512995E-06)
number of electron 1184.0000003 magnetization
augmentation part -7.4993865 magnetization
Broyden mixing:
rms(total) = 0.41017E-03 rms(broyden)= 0.40979E-03
rms(prec ) = 0.43973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
8.0949 4.4273 2.7594 2.2191 2.2191 1.4544 1.4544 1.1070 1.1070 0.9297
0.9297 1.0668 1.0668 0.8933 0.8933 1.1132 1.1132 0.3866 0.8818 0.8818
0.9256 0.7834 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.24381801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69111829
PAW double counting = 119726.14662822 -116463.13814584
entropy T*S EENTRO = 0.03705834
eigenvalues EBANDS = -6070.02802354
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04188208 eV
energy without entropy = -1757.07894042 energy(sigma->0) = -1757.05423486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) :-0.2420548E-04 (-0.6173733E-06)
number of electron 1184.0000003 magnetization
augmentation part -7.4992928 magnetization
Broyden mixing:
rms(total) = 0.38966E-03 rms(broyden)= 0.38925E-03
rms(prec ) = 0.41557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
8.2267 4.7827 2.7405 2.3146 2.3146 1.5780 1.5780 0.9637 0.9637 1.0818
1.0818 1.1343 1.1343 0.8905 0.8905 0.3866 1.0379 1.0379 0.9483 0.8605
0.8605 0.7655 0.8085 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.27057060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69057320
PAW double counting = 119725.70979818 -116462.70109274
entropy T*S EENTRO = 0.03706324
eigenvalues EBANDS = -6070.00097803
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04190629 eV
energy without entropy = -1757.07896953 energy(sigma->0) = -1757.05426070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.8933770E-05 (-0.1742929E-06)
number of electron 1184.0000003 magnetization
augmentation part -7.4992928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 37305.89088114
-Hartree energ DENC = -81234.27022579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69023999
PAW double counting = 119725.04318385 -116462.03437030
entropy T*S EENTRO = 0.03706559
eigenvalues EBANDS = -6070.00110903
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757.04191522 eV
energy without entropy = -1757.07898081 energy(sigma->0) = -1757.05427042
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.6364 2 -87.6304 3 -87.6425 4 -87.6325 5 -87.8651
6 -88.0060 7 -87.7748 8 -88.0052 9 -87.6117 10 -87.5500
11 -87.6127 12 -87.5834 13 -87.6321 14 -87.6413 15 -87.6483
16 -87.6426 17 -87.6408 18 -87.6386 19 -87.6421 20 -87.6462
21 -87.9532 22 -88.0053 23 -87.9855 24 -88.0048 25 -87.6119
26 -87.5747 27 -87.6117 28 -87.5955 29 -87.6364 30 -87.6437
31 -87.6401 32 -87.6454 33 -87.6390 34 -87.6364 35 -87.6377
36 -87.6375 37 -87.9992 38 -88.0043 39 -87.9918 40 -88.0029
41 -87.6129 42 -87.5890 43 -87.6126 44 -87.6061 45 -87.6336
46 -87.6436 47 -87.6185 48 -87.6446 49 -87.6373 50 -87.6291
51 -87.6390 52 -87.6363 53 -87.8981 54 -88.0061 55 -87.9610
56 -88.0063 57 -87.6119 58 -87.5583 59 -87.6120 60 -87.5915
61 -87.6267 62 -87.6416 63 -87.6346 64 -87.6432 65 -87.6509
66 -87.6594 67 -87.6359 68 -87.6388 69 -88.0451 70 -88.0051
71 -87.8888 72 -88.0051 73 -87.6138 74 -87.6678 75 -87.6103
76 -87.5854 77 -87.6757 78 -87.6485 79 -87.6310 80 -87.6436
81 -87.6385 82 -87.6353 83 -87.6384 84 -87.6279 85 -88.0056
86 -88.0037 87 -87.9965 88 -88.0023 89 -87.6123 90 -87.5933
91 -87.6132 92 -87.5470 93 -87.6235 94 -87.6433 95 -87.6292
96 -87.6419 97 -87.6412 98 -87.6394 99 -87.6393 100 -87.6347
101 -88.0052 102 -88.0076 103 -88.0383 104 -88.0070 105 -87.6133
106 -87.6092 107 -87.6122 108 -87.6038 109 -87.6402 110 -87.6436
111 -87.6369 112 -87.6436 113 -87.6375 114 -87.6367 115 -87.6373
116 -87.6386 117 -87.8763 118 -88.0053 119 -87.9861 120 -88.0053
121 -87.6109 122 -87.5823 123 -87.6114 124 -87.5965 125 -87.6311
126 -87.6419 127 -87.6345 128 -87.6433 129 -87.6384 130 -87.6342
131 -87.6391 132 -87.6334 133 -87.9917 134 -88.0048 135 -87.9991
136 -88.0049 137 -87.6130 138 -87.6079 139 -87.6136 140 -87.6060
141 -87.6194 142 -87.6429 143 -87.6316 144 -87.6434 145 -87.6387
146 -87.6352 147 -87.6366 148 -87.6379 149 -87.9862 150 -88.0071
151 -87.9590 152 -88.0061 153 -87.6126 154 -87.6006 155 -87.6117
156 -87.5833 157 -87.6351 158 -87.6428 159 -87.6285 160 -87.6435
161 -87.6389 162 -87.6373 163 -87.6404 164 -87.6350 165 -87.9873
166 -88.0059 167 -87.9900 168 -88.0047 169 -87.6117 170 -87.5948
171 -87.6122 172 -87.5845 173 -87.6361 174 -87.6427 175 -87.6376
176 -87.6422 177 -87.6390 178 -87.6332 179 -87.6395 180 -87.6377
181 -87.9979 182 -88.0057 183 -87.9957 184 -88.0050 185 -87.6131
186 -87.6066 187 -87.6133 188 -87.6055 189 -87.6319 190 -87.6437
191 -87.6254 192 -87.6444 193 -88.4077 194 -74.8061 195 -74.8036
196 -74.8051 197 -74.8057 198 -74.8033 199 -74.8020 200 -74.8061
201 -74.8058 202 -74.8019 203 -74.8075 204 -74.8017 205 -74.8010
206 -74.7434 207 -74.2807 208 -74.6800 209 -74.8136 210 -74.8074
211 -74.7749 212 -74.7778 213 -74.7631 214 -75.0439 215 -74.8115
216 -74.8212 217 -74.7796 218 -74.8088 219 -74.8075 220 -74.8068
221 -74.8093 222 -74.8060 223 -74.8080 224 -74.8075 225 -74.8055
226 -74.8078 227 -74.8065 228 -74.8065 229 -74.8066 230 -74.8154
231 -75.0260 232 -74.5151 233 -74.8388 234 -74.7907 235 -74.8157
236 -74.7972 237 -74.7436 238 -74.7947 239 -74.8050 240 -74.8050
241 -74.8049 242 -75.0472 243 -75.3021 244 -74.9209 245 -72.5224
246 -38.1899 247 -38.1882 248 -38.1955 249 -38.1896 250 -38.1938
251 -38.1891 252 -38.1884 253 -38.1896 254 -38.1892 255 -38.1915
256 -38.1892 257 -38.1880 258 -38.1918 259 -37.9776 260 -38.1726
261 -38.0996 262 -38.1129 263 -38.1512 264 -38.2410 265 -38.1620
266 -38.1806 267 -38.1068 268 -34.9743 269 -34.8016 270 -38.1892
271 -38.1922 272 -38.1947 273 -38.1933 274 -38.1914 275 -38.1954
276 -38.1896 277 -38.1905 278 -38.1973 279 -38.1910 280 -38.1949
281 -38.1949 282 -38.1237 283 -39.0688 284 -38.1267 285 -38.2198
286 -38.1812 287 -38.1990 288 -38.1872 289 -38.1718 290 -37.1244
291 -38.2018 292 -38.1912 293 -38.1903 294 -37.7080 295 -37.6696
296 -36.6224 297 -37.1612 298 -37.5472 299 -36.3631 300 -36.7643
301 -36.8112 302 -36.5968 303 -36.1276 304 -34.9042 305 -34.9903
306 -34.8993 307 -36.1745 308 -35.9820 309 -35.3419 310 -35.1569
311 -35.5261 312 -38.4514 313 -38.2111 314 -53.2577 315 -51.4103
316 -53.1171 317 -51.3335 318 -52.5789 319 -51.2547 320 -53.4903
321 -51.5890
E-fermi : 1.5932 XC(G=0): -6.6413 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5317 2.00000
2 -20.9518 2.00000
3 -20.1096 2.00000
4 -19.5595 2.00000
5 -19.4958 2.00000
6 -19.4872 2.00000
7 -19.4597 2.00000
8 -19.4588 2.00000
9 -19.4556 2.00000
10 -19.3498 2.00000
11 -19.3475 2.00000
12 -19.3424 2.00000
13 -19.3419 2.00000
14 -19.3207 2.00000
15 -19.3203 2.00000
16 -19.3196 2.00000
17 -19.3181 2.00000
18 -19.3175 2.00000
19 -19.3140 2.00000
20 -19.3085 2.00000
21 -19.2045 2.00000
22 -19.0115 2.00000
23 -19.0003 2.00000
24 -18.9994 2.00000
25 -18.9982 2.00000
26 -18.9976 2.00000
27 -18.9974 2.00000
28 -18.9964 2.00000
29 -18.9955 2.00000
30 -18.9877 2.00000
31 -18.9764 2.00000
32 -18.9293 2.00000
33 -18.8413 2.00000
34 -18.6994 2.00000
35 -18.6989 2.00000
36 -18.6987 2.00000
37 -18.6983 2.00000
38 -18.6957 2.00000
39 -18.6841 2.00000
40 -18.6768 2.00000
41 -18.6727 2.00000
42 -18.6722 2.00000
43 -18.6649 2.00000
44 -18.6535 2.00000
45 -18.5859 2.00000
46 -18.5851 2.00000
47 -18.5644 2.00000
48 -18.5449 2.00000
49 -18.5338 2.00000
50 -18.4669 2.00000
51 -17.6634 2.00000
52 -17.1732 2.00000
53 -13.4990 2.00000
54 -13.2029 2.00000
55 -12.9284 2.00000
56 -11.4478 2.00000
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soft charge-density along one line, spin component 1
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-0.000 0.000 0.000 -0.000 -0.651 -0.000 0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 517.66239 517.66239 517.66239
Ewald 55828.33867-75448.56090 56925.56249 -340.68333 341.42833 -115.00606
Hartree 69205.91003-56539.91274 68568.15452 -320.24251 291.70989 -53.33441
E(xc) -4352.56202 -4360.29538 -4347.01780 -0.18253 0.19404 -0.71985
Local ************116962.55709************ 658.15663 -634.98317 149.54433
n-local 5876.57412 5851.08801 5888.35357 1.62756 -0.79770 5.15471
augment -771.31240 -741.77192 -768.17930 0.46327 -0.22051 1.09621
Kinetic 13562.47537 13763.47486 13296.59754 5.41264 5.87431 19.19644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 35.2440419 4.2414015 -59.4868866 4.5517310 3.2051887 5.9313636
in kB 7.8165360 0.9406715 -13.1931914 1.0094974 0.7108570 1.3154767
external PRESSURE = -1.4786613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.815E+00 0.398E+02 0.104E+01 -.825E+00 -.397E+02 -.118E+01 -.972E-02 -.763E-01 0.139E+00 -.108E-04 0.897E-04 0.115E-04
0.130E+01 -.661E+01 0.114E+01 -.128E+01 0.660E+01 -.995E+00 -.936E-04 0.847E-02 -.130E+00 -.261E-04 -.116E-03 -.414E-04
0.122E+01 0.403E+02 0.158E+01 -.122E+01 -.403E+02 -.148E+01 -.104E-02 -.331E-01 -.116E+00 -.544E-05 0.520E-04 -.263E-04
0.174E+01 -.594E+01 -.123E+00 -.174E+01 0.593E+01 0.115E-01 -.415E-02 0.274E-01 0.121E+00 -.226E-04 -.127E-03 0.168E-04
0.165E+02 -.158E+03 -.366E+02 -.158E+02 0.157E+03 0.382E+02 -.716E+00 0.161E+01 -.161E+01 -.679E-04 -.529E-03 -.802E-04
0.466E+01 0.182E+03 0.535E+02 -.465E+01 -.181E+03 -.549E+02 -.326E-02 -.139E+01 0.134E+01 -.534E-04 0.424E-03 -.102E-03
0.220E+02 -.126E+03 0.654E+02 -.222E+02 0.127E+03 -.661E+02 0.196E+00 -.418E+00 0.687E+00 -.462E-04 -.225E-03 0.790E-04
0.512E+01 0.181E+03 -.517E+02 -.511E+01 -.179E+03 0.530E+02 -.299E-02 -.139E+01 -.134E+01 -.400E-04 0.449E-03 0.723E-04
0.138E+01 0.126E+03 0.391E+01 -.137E+01 -.126E+03 -.445E+01 -.236E-01 0.310E+00 0.539E+00 -.113E-04 0.353E-03 0.141E-04
0.488E+01 -.989E+02 0.290E+01 -.494E+01 0.996E+02 -.217E+01 0.684E-01 -.711E+00 -.729E+00 -.614E-04 -.544E-03 -.616E-04
0.193E+01 0.124E+03 0.317E+00 -.190E+01 -.124E+03 0.214E+00 -.367E-01 0.348E+00 -.530E+00 -.240E-05 0.410E-03 -.250E-05
0.631E+01 -.994E+02 0.284E+01 -.628E+01 0.996E+02 -.341E+01 -.343E-01 -.206E+00 0.571E+00 -.493E-04 -.559E-03 0.158E-04
0.252E+01 -.532E+02 0.265E+01 -.257E+01 0.531E+02 -.273E+01 0.236E-01 0.381E-01 0.102E+00 -.422E-04 -.376E-03 -.398E-04
0.748E+00 0.854E+02 0.872E+00 -.754E+00 -.853E+02 -.848E+00 0.126E-01 -.579E-01 -.466E-01 -.201E-05 0.256E-03 0.241E-06
0.448E+01 -.492E+02 0.377E+01 -.444E+01 0.491E+02 -.386E+01 -.113E-01 0.258E+00 0.108E+00 -.418E-04 -.414E-03 -.761E-04
0.952E+00 0.854E+02 -.167E+00 -.963E+00 -.853E+02 0.153E+00 0.577E-02 -.742E-01 0.384E-01 0.119E-04 0.255E-03 0.135E-04
0.103E+01 0.405E+02 -.641E-01 -.103E+01 -.404E+02 -.521E-01 0.168E-02 -.573E-01 0.116E+00 -.103E-04 0.197E-04 0.177E-04
0.166E+01 -.419E+01 0.129E+01 -.167E+01 0.416E+01 -.117E+01 0.379E-02 0.383E-01 -.129E+00 -.232E-04 -.185E-03 -.428E-04
0.145E+01 0.410E+02 -.580E+00 -.146E+01 -.409E+02 0.698E+00 0.426E-02 -.537E-01 -.124E+00 -.688E-05 0.142E-04 -.121E-04
0.232E+01 -.349E+01 0.198E+01 -.235E+01 0.344E+01 -.208E+01 0.244E-01 0.641E-01 0.123E+00 -.251E-04 -.184E-03 -.244E-04
0.266E+02 -.141E+03 -.515E+02 -.265E+02 0.140E+03 0.526E+02 -.136E+00 0.111E+01 -.104E+01 -.627E-04 -.417E-03 -.185E-03
0.599E+01 0.175E+03 0.536E+02 -.598E+01 -.174E+03 -.549E+02 -.163E-01 -.140E+01 0.134E+01 -.111E-03 0.706E-03 -.286E-04
0.353E+02 -.123E+03 0.363E+02 -.353E+02 0.121E+03 -.378E+02 -.513E-01 0.146E+01 0.149E+01 -.707E-04 -.444E-03 0.290E-03
0.611E+01 0.174E+03 -.473E+02 -.611E+01 -.173E+03 0.486E+02 -.223E-02 -.140E+01 -.132E+01 -.101E-03 0.762E-03 -.719E-04
0.198E+01 0.123E+03 0.208E+01 -.195E+01 -.124E+03 -.261E+01 -.257E-01 0.329E+00 0.537E+00 -.254E-04 0.406E-03 0.837E-05
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0.111E+02 -.856E+02 0.102E+02 -.112E+02 0.860E+02 -.107E+02 0.945E-01 -.378E+00 0.444E+00 -.545E-04 -.598E-03 -.442E-04
0.390E+01 -.485E+02 0.196E+00 -.391E+01 0.484E+02 -.230E+00 0.188E-01 0.772E-01 0.211E-01 -.430E-04 -.420E-03 0.140E-04
0.949E+00 0.846E+02 0.877E+00 -.961E+00 -.846E+02 -.856E+00 0.538E-02 -.598E-01 -.496E-01 -.520E-05 0.209E-03 -.615E-05
0.606E+01 -.446E+02 -.185E+01 -.606E+01 0.445E+02 0.186E+01 0.845E-02 0.602E-01 -.375E-01 -.334E-04 -.433E-03 0.219E-04
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0.884E+00 0.398E+02 -.134E+01 -.882E+00 -.397E+02 0.123E+01 -.640E-02 -.543E-01 0.120E+00 -.709E-05 0.911E-04 0.285E-04
0.160E+01 -.542E+01 -.207E+01 -.161E+01 0.541E+01 0.219E+01 -.271E-03 0.300E-01 -.126E+00 -.227E-04 -.144E-03 0.241E-04
0.111E+01 0.400E+02 -.677E+00 -.111E+01 -.399E+02 0.794E+00 -.166E-01 -.577E-01 -.123E+00 -.164E-05 0.920E-04 -.148E-04
0.260E+01 -.297E+01 -.219E+01 -.259E+01 0.295E+01 0.208E+01 -.451E-02 0.305E-01 0.121E+00 -.195E-04 -.184E-03 0.601E-04
0.124E+02 -.165E+03 -.636E+02 -.124E+02 0.163E+03 0.649E+02 -.249E-01 0.142E+01 -.134E+01 -.697E-04 -.665E-03 0.117E-03
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0.138E+02 -.163E+03 0.436E+02 -.138E+02 0.162E+03 -.448E+02 -.109E-01 0.133E+01 0.128E+01 -.448E-04 -.539E-03 0.103E-03
0.655E+01 0.173E+03 -.556E+02 -.654E+01 -.172E+03 0.569E+02 -.181E-01 -.140E+01 -.133E+01 -.114E-03 0.756E-03 0.515E-04
0.163E+01 0.126E+03 0.151E+00 -.160E+01 -.126E+03 -.682E+00 -.330E-01 0.338E+00 0.530E+00 -.102E-04 0.366E-03 -.733E-05
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0.169E+01 0.126E+03 -.332E+01 -.167E+01 -.126E+03 0.385E+01 -.293E-01 0.329E+00 -.535E+00 0.591E-05 0.367E-03 0.185E-05
0.126E+02 -.838E+02 -.773E+01 -.126E+02 0.842E+02 0.715E+01 -.258E-01 -.408E+00 0.585E+00 -.440E-04 -.573E-03 0.117E-03
0.287E+01 -.538E+02 -.356E+01 -.284E+01 0.537E+02 0.355E+01 -.299E-01 0.246E-01 0.482E-01 -.383E-04 -.367E-03 0.752E-04
0.916E+00 0.851E+02 -.126E+01 -.927E+00 -.850E+02 0.128E+01 0.701E-02 -.772E-01 -.380E-01 0.669E-06 0.238E-03 -.344E-04
0.349E+01 -.525E+02 -.177E+01 -.348E+01 0.526E+02 0.184E+01 -.291E-01 -.112E+00 -.137E+00 -.362E-04 -.378E-03 0.546E-05
0.121E+01 0.846E+02 -.144E+01 -.122E+01 -.845E+02 0.143E+01 0.277E-02 -.705E-01 0.316E-01 0.492E-05 0.225E-03 -.704E-06
0.777E+00 0.405E+02 0.124E+01 -.774E+00 -.405E+02 -.137E+01 -.183E-01 -.716E-01 0.133E+00 0.293E-05 0.567E-04 0.109E-04
0.120E+01 -.468E+01 0.138E+01 -.121E+01 0.469E+01 -.123E+01 0.109E-01 -.471E-02 -.146E+00 -.917E-05 -.150E-03 -.431E-04
-.379E-01 0.410E+02 0.182E+01 0.312E-01 -.410E+02 -.170E+01 0.227E-02 -.496E-01 -.128E+00 0.947E-05 0.259E-04 -.313E-04
-.115E+00 -.472E+01 -.250E+00 0.103E+00 0.468E+01 0.144E+00 0.106E-01 0.392E-01 0.113E+00 0.132E-04 -.147E-03 0.143E-04
0.123E+02 -.140E+03 -.241E+02 -.127E+02 0.138E+03 0.257E+02 0.377E+00 0.163E+01 -.161E+01 -.242E-04 -.476E-03 -.985E-04
0.422E+01 0.179E+03 0.540E+02 -.421E+01 -.177E+03 -.553E+02 -.933E-03 -.139E+01 0.133E+01 -.643E-05 0.495E-03 -.715E-04
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0.219E+01 0.179E+03 -.515E+02 -.218E+01 -.178E+03 0.528E+02 -.188E-02 -.139E+01 -.134E+01 0.370E-04 0.460E-03 0.243E-04
0.117E+01 0.125E+03 0.424E+01 -.116E+01 -.125E+03 -.477E+01 -.291E-01 0.310E+00 0.538E+00 0.136E-04 0.391E-03 0.450E-05
0.462E+01 -.916E+02 0.523E+01 -.457E+01 0.923E+02 -.451E+01 -.422E-01 -.688E+00 -.715E+00 -.190E-04 -.566E-03 -.786E-04
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0.268E+01 -.484E+02 0.413E+01 -.271E+01 0.483E+02 -.419E+01 0.709E-02 0.525E-01 0.617E-01 -.212E-04 -.409E-03 -.422E-04
0.624E+00 0.852E+02 0.945E+00 -.632E+00 -.851E+02 -.921E+00 0.140E-01 -.593E-01 -.475E-01 0.165E-04 0.242E-03 -.464E-05
-.872E-01 -.443E+02 0.611E+01 0.603E-01 0.442E+02 -.608E+01 0.340E-02 0.572E-01 -.374E-01 0.218E-04 -.424E-03 -.788E-04
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0.104E+01 0.416E+02 0.661E-01 -.104E+01 -.416E+02 -.126E+00 -.317E-02 -.102E-01 0.796E-01 -.129E-05 -.428E-05 0.201E-04
0.202E+01 -.953E+00 0.166E+01 -.201E+01 0.857E+00 -.164E+01 -.758E-02 0.127E+00 -.653E-01 -.108E-04 -.212E-03 -.406E-04
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0.105E+00 -.963E+00 0.251E+01 -.870E-01 0.941E+00 -.264E+01 -.795E-02 0.323E-01 0.138E+00 0.109E-04 -.203E-03 -.198E-04
0.395E+02 -.764E+02 -.509E+02 -.390E+02 0.754E+02 0.535E+02 -.543E+00 0.606E+00 -.224E+01 -.127E-04 -.759E-03 -.862E-04
0.484E+01 0.169E+03 0.545E+02 -.483E+01 -.168E+03 -.558E+02 -.155E-01 -.138E+01 0.133E+01 -.657E-04 0.972E-03 -.526E-04
0.376E+01 -.760E+02 0.267E+02 -.416E+01 0.743E+02 -.282E+02 0.481E+00 0.171E+01 0.161E+01 0.175E-03 -.551E-03 0.286E-03
0.189E+01 0.171E+03 -.469E+02 -.189E+01 -.170E+03 0.483E+02 -.253E-02 -.141E+01 -.132E+01 0.263E-04 0.924E-03 -.117E-03
0.142E+01 0.121E+03 0.214E+01 -.139E+01 -.121E+03 -.267E+01 -.274E-01 0.346E+00 0.530E+00 -.861E-05 0.500E-03 0.897E-05
0.132E+02 -.691E+02 0.509E+01 -.131E+02 0.691E+02 -.516E+01 -.573E-01 0.115E-01 0.366E-01 -.362E-06 -.602E-03 -.580E-04
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0.783E+00 0.842E+02 0.997E+00 -.792E+00 -.842E+02 -.998E+00 0.275E-02 -.379E-01 -.359E-01 0.695E-05 0.215E-03 -.145E-04
0.584E+00 -.373E+02 -.185E+01 -.542E+00 0.372E+02 0.197E+01 -.286E-01 0.308E-02 -.139E+00 0.283E-04 -.411E-03 0.226E-04
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-----------------------------------------------------------------------------------------------
0.851E+03 -.488E+02 -.510E+02 -.796E-12 -.159E-11 0.341E-12 -.852E+03 0.490E+02 0.510E+02 0.868E-02 -.156E-01 -.432E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.43597 10.46934 4.42232 -0.018085 -0.010910 0.005544
15.43597 12.40280 3.05516 0.012162 -0.000290 0.011262
1.90172 10.46934 5.78949 0.001218 -0.010307 -0.017697
1.90172 12.40280 1.68799 -0.005486 0.009093 0.009709
15.45586 18.22787 4.37410 -0.003573 0.002165 -0.005302
15.46397 4.61483 3.06400 0.009974 0.000028 -0.000688
1.91856 18.26880 5.74126 0.005898 -0.027563 -0.015623
1.92970 4.61508 1.67688 0.003859 0.000511 -0.006280
15.43716 6.59462 4.40662 -0.008398 0.003361 0.005290
15.42759 16.25867 3.04818 0.003110 -0.010194 0.001372
1.90326 6.59681 5.79999 -0.003497 0.000374 0.000706
1.89867 16.27009 1.66681 0.004663 0.003562 0.003593
15.43597 14.33627 4.42232 -0.028810 -0.042647 0.015887
15.43597 8.53587 3.05516 0.008090 0.014739 -0.022782
1.90172 14.33627 5.78949 0.029443 0.123410 0.021707
1.90172 8.53587 1.68799 -0.003742 0.009761 0.024787
15.43597 10.46934 9.89099 0.001645 -0.010347 -0.000633
15.43597 12.40280 8.52383 -0.001634 0.011199 -0.006622
1.90172 10.46934 11.25816 -0.003472 -0.010448 -0.006516
1.90172 12.40280 7.15666 0.000747 0.021162 0.016587
0.02966 18.25676 9.88020 -0.018689 0.000526 -0.008253
0.00048 4.61715 8.53096 -0.001890 -0.003482 0.011433
1.94732 18.24972 11.28456 -0.032663 0.030698 0.017509
1.93370 4.61828 7.14397 0.001282 0.001799 0.001290
15.43654 6.59447 9.87615 0.003763 0.007919 0.003018
7.70161 16.28568 8.53890 -0.000863 -0.003768 0.008902
1.90204 6.59519 11.27051 0.002492 0.012444 0.000692
1.91051 16.30540 7.13275 0.001601 0.011759 0.003902
15.43597 14.33627 9.89099 0.009789 0.019036 -0.013041
15.43597 8.53587 8.52383 -0.005210 0.012154 -0.029009
1.90172 14.33627 11.25816 0.001463 -0.036450 -0.024022
1.90172 8.53587 7.15666 0.006614 0.015442 0.023996
15.43597 10.46934 15.35966 -0.002565 -0.011748 0.009354
15.43597 12.40280 13.99250 -0.004498 0.010082 -0.005238
1.90172 10.46934 0.32082 -0.014184 -0.009208 -0.005851
1.90172 12.40280 12.62533 -0.000276 0.011388 0.007136
15.46597 18.24821 15.34731 0.007389 0.005191 -0.001034
15.46733 4.61764 14.00064 0.002443 -0.002518 -0.003302
1.93008 18.25055 0.32885 -0.009255 0.002587 0.003301
1.93358 4.61695 12.61392 -0.003482 0.002650 -0.007430
15.43696 6.59475 15.34657 -0.001036 0.011661 -0.002056
7.72041 16.26787 14.01823 0.007870 0.010432 -0.009985
1.90238 6.59508 0.33447 -0.006201 0.001342 -0.003749
1.91092 16.27043 12.61778 0.000246 -0.007343 0.008567
15.43597 14.33627 15.35966 0.001240 -0.044914 0.036229
15.43597 8.53587 13.99250 -0.002600 0.006084 -0.017791
1.90172 14.33627 0.32082 -0.016309 -0.067889 -0.070980
1.90172 8.53587 12.62533 -0.003070 0.010210 0.018588
3.83518 10.46934 4.42232 -0.013640 -0.011944 0.004577
3.83518 12.40280 3.05516 0.006993 0.008186 0.005683
5.76865 10.46934 5.78949 -0.003063 -0.011483 -0.009847
5.76865 12.40280 1.68799 0.000273 0.004646 0.007027
3.85690 18.23210 4.37300 -0.020829 0.017201 -0.003993
3.86314 4.61496 3.06388 0.009550 0.000206 -0.000839
5.77315 18.24645 5.77658 0.104725 -0.105825 0.021052
5.79665 4.61511 1.67685 0.003614 0.002104 -0.005278
3.83658 6.59460 4.40671 -0.010387 0.003529 0.004742
3.83539 16.26015 3.04850 0.011448 -0.017311 0.005000
5.77023 6.59679 5.80004 -0.004336 0.000562 0.002933
5.77282 16.27022 1.67096 0.008015 0.001097 -0.005728
3.83518 14.33627 4.42232 -0.020597 -0.051030 0.008293
3.83518 8.53587 3.05516 0.006846 0.014173 -0.023135
5.76865 14.33627 5.78949 -0.022130 0.003943 -0.003870
5.76865 8.53587 1.68799 -0.002934 0.010475 0.025233
3.83518 10.46934 9.89099 0.001834 -0.005002 0.019897
3.83518 12.40280 8.52383 0.003044 0.030353 -0.046103
5.76865 10.46934 11.25816 0.002400 -0.013056 0.003203
5.76865 12.40280 7.15666 0.011027 0.009777 0.002059
3.90528 18.27272 9.93922 -0.051358 -0.324894 0.273375
3.86762 4.61803 8.53117 -0.001704 -0.003881 0.008683
5.82107 18.20688 11.32965 0.086682 -0.078915 0.039155
5.80065 4.61828 7.14383 0.001593 0.004035 0.002403
3.83587 6.59496 9.87707 0.003059 0.011691 0.004288
3.83869 16.30904 8.54491 0.003665 0.020784 -0.034644
5.76967 6.59491 11.27062 -0.000495 0.012522 0.002602
5.76829 16.28076 7.14176 0.024406 0.000023 0.012487
3.83518 14.33627 9.89099 -0.001976 0.178646 -0.000034
3.83518 8.53587 8.52383 -0.004373 0.015470 -0.037390
5.76865 14.33627 11.25816 0.015609 -0.098678 -0.011143
5.76865 8.53587 7.15666 0.009703 0.014492 0.020696
3.83518 10.46934 15.35966 -0.003936 -0.009880 0.010018
3.83518 12.40280 13.99250 0.005423 0.009322 -0.006221
5.76865 10.46934 0.32082 -0.012333 -0.010060 -0.006255
5.76865 12.40280 12.62533 -0.004486 -0.003941 -0.016706
3.86778 18.24810 15.35742 -0.002249 0.003225 -0.001290
3.86675 4.61815 14.00086 0.001167 -0.005361 -0.003420
5.80553 18.24961 0.33184 -0.001304 0.001892 0.005145
5.80052 4.61629 12.61353 -0.003748 0.006103 -0.004683
3.83616 6.59497 15.34738 -0.000980 0.011993 -0.008223
3.83986 16.27075 14.01370 0.013148 -0.008140 0.013471
5.76966 6.59514 0.33446 -0.006655 0.000986 -0.004135
5.78576 16.24232 12.64654 -0.033266 0.002350 -0.002029
3.83518 14.33627 15.35966 -0.025079 -0.062336 0.080445
3.83518 8.53587 13.99250 -0.000923 0.003635 -0.016460
5.76865 14.33627 0.32082 0.005418 -0.048728 -0.059291
5.76865 8.53587 12.62533 -0.004049 0.007281 0.013006
7.70211 10.46934 4.42232 -0.014681 -0.009934 0.012767
7.70211 12.40280 3.05516 0.003528 0.009474 -0.006008
9.63558 10.46934 5.78949 -0.000068 -0.009470 -0.012534
9.63558 12.40280 1.68799 0.010813 0.011260 0.009574
7.72452 18.25496 4.41309 -0.011868 0.013393 0.005505
7.73014 4.61499 3.06376 0.009231 0.001190 -0.001551
9.66510 18.24624 5.78895 -0.055284 -0.116232 -0.026098
9.66366 4.61501 1.67679 0.005308 0.003384 -0.003839
7.70330 6.59462 4.40662 -0.007917 0.004578 0.007303
7.70229 16.27532 3.06957 0.010073 -0.004617 -0.001477
9.63712 6.59681 5.79999 -0.003031 0.001962 0.001658
9.63752 16.27127 1.67917 0.001469 -0.006363 -0.001107
7.70211 14.33627 4.42232 -0.015321 -0.019894 0.038481
7.70211 8.53587 3.05516 0.006739 0.016095 -0.026949
9.63558 14.33627 5.78949 -0.002961 0.003274 -0.019818
9.63558 8.53587 1.68799 -0.003125 0.009904 0.024974
7.70211 10.46934 9.89099 0.000957 -0.013286 -0.002457
7.70211 12.40280 8.52383 -0.003947 0.011838 -0.003353
9.63558 10.46934 11.25816 -0.001886 -0.009426 -0.007501
9.63558 12.40280 7.15666 0.007011 0.010456 0.008920
7.72749 18.25274 9.90816 -0.284894 0.174270 -0.139276
7.73455 4.61729 8.53107 -0.001365 0.000874 0.008498
9.67912 18.24667 11.26718 0.013325 -0.006283 -0.002286
9.66770 4.61857 7.14406 0.001050 0.003856 0.002154
7.70268 6.59447 9.87615 0.003213 0.009140 0.002529
15.44804 16.27922 8.53384 0.002275 -0.007496 -0.006138
9.63590 6.59519 11.27051 0.003275 0.010138 0.000516
9.63568 16.27718 7.14583 -0.007297 -0.019395 0.005156
7.70211 14.33627 9.89099 0.004511 0.032587 -0.019076
7.70211 8.53587 8.52383 -0.004259 0.013294 -0.027921
9.63558 14.33627 11.25816 -0.005431 -0.045996 -0.036166
9.63558 8.53587 7.15666 0.006953 0.013915 0.022170
7.70211 10.46934 15.35966 -0.004006 -0.010775 0.009295
7.70211 12.40280 13.99250 0.005368 0.011178 -0.007588
9.63558 10.46934 0.32082 -0.014612 -0.010846 -0.005430
9.63558 12.40280 12.62533 -0.000160 0.005932 0.003127
7.74484 18.24488 15.36067 -0.007272 -0.011383 0.013419
7.73350 4.61779 14.00048 0.001468 -0.000373 -0.004365
9.67390 18.24673 0.33763 0.008539 -0.000379 0.006121
9.66751 4.61658 12.61371 -0.003148 0.009756 -0.002189
7.70310 6.59475 15.34657 -0.000770 0.012360 -0.002520
15.44103 16.27176 14.00407 -0.001191 0.004683 0.001470
9.63624 6.59508 0.33447 -0.006549 0.001057 -0.004394
9.64452 16.27110 12.61272 -0.010851 -0.013249 0.004624
7.70211 14.33627 15.35966 0.038104 -0.102020 0.099283
7.70211 8.53587 13.99250 -0.001650 0.006471 -0.017975
9.63558 14.33627 0.32082 -0.025280 -0.044243 -0.021452
9.63558 8.53587 12.62533 -0.004372 0.011211 0.018365
11.56904 10.46934 4.42232 -0.013002 -0.009692 0.010916
11.56904 12.40280 3.05516 0.003908 0.004985 -0.001373
13.50251 10.46934 5.78949 0.000061 -0.012452 -0.009232
13.50251 12.40280 1.68799 0.000663 0.008762 0.010500
11.60295 18.24705 4.41135 0.005326 0.032596 0.001535
11.59714 4.61501 3.06377 0.009912 0.000131 -0.000772
13.54315 18.24552 5.78981 0.006876 0.013718 0.014625
13.53067 4.61504 1.67679 0.005729 0.001848 -0.004743
11.57044 6.59460 4.40671 -0.010417 0.004416 0.005641
11.57234 16.27149 3.06582 0.000655 -0.002573 0.014248
13.50409 6.59679 5.80004 -0.003218 -0.000857 0.002896
13.49800 16.26964 1.66558 0.006864 0.005569 0.000997
11.56904 14.33627 4.42232 -0.009252 -0.033233 0.034872
11.56904 8.53587 3.05516 0.007044 0.015542 -0.025756
13.50251 14.33627 5.78949 0.004389 -0.022762 -0.024547
13.50251 8.53587 1.68799 -0.002573 0.010765 0.025862
11.56904 10.46934 9.89099 0.000103 -0.011311 -0.000805
11.56904 12.40280 8.52383 -0.001444 0.009904 -0.007260
13.50251 10.46934 11.25816 -0.002294 -0.010558 -0.008605
13.50251 12.40280 7.15666 0.006954 0.009529 0.003626
11.61384 18.24781 9.88029 -0.006718 -0.018462 0.015559
11.60148 4.61758 8.53153 -0.000970 -0.000237 0.007819
13.55282 18.25370 11.26009 -0.003758 0.003476 0.001035
13.53431 4.61810 7.14386 0.002015 0.002992 0.001406
11.56973 6.59496 9.87707 0.002288 0.006097 0.000599
11.57442 16.27313 8.53439 -0.000900 -0.001972 -0.008834
13.50353 6.59491 11.27062 -0.001561 0.012685 0.000201
13.50930 16.27468 7.14375 0.009980 -0.004269 0.003679
11.56904 14.33627 9.89099 -0.002318 -0.022315 0.011415
11.56904 8.53587 8.52383 -0.003410 0.012484 -0.028405
13.50251 14.33627 11.25816 0.003287 -0.027067 -0.037252
13.50251 8.53587 7.15666 0.007137 0.014693 0.021148
11.56904 10.46934 15.35966 -0.002796 -0.009657 0.008902
11.56904 12.40280 13.99250 -0.008509 0.010843 -0.004820
13.50251 10.46934 0.32082 -0.013603 -0.010386 -0.006539
13.50251 12.40280 12.62533 -0.000981 0.010445 0.006578
11.60079 18.24748 15.34568 0.007183 -0.007692 0.003457
11.60050 4.61804 14.00096 0.000874 -0.000580 -0.006045
13.53078 18.24773 0.32401 -0.010401 0.005196 0.000950
13.53428 4.61623 12.61375 -0.002423 0.006955 -0.004581
11.57002 6.59497 15.34738 -0.000372 0.011823 -0.008372
11.57725 16.27181 14.00171 0.014471 0.003715 0.006117
13.50352 6.59514 0.33446 -0.006483 0.001071 -0.004232
13.51136 16.27665 12.60710 -0.013587 -0.002886 0.009131
11.56904 14.33627 15.35966 0.011214 -0.042797 0.025706
11.56904 8.53587 13.99250 -0.002058 0.003016 -0.015948
13.50251 14.33627 0.32082 -0.044748 -0.066294 -0.083269
13.50251 8.53587 12.62533 -0.002556 0.009614 0.018986
5.76466 22.89370 9.50865 -0.743869 7.506082 0.846929
0.07739 3.31231 4.14350 0.001752 0.003914 0.000865
2.01073 3.31286 0.59685 0.004548 0.006127 0.005078
0.08031 3.31353 9.60980 0.002039 0.009493 -0.006024
2.01173 3.31598 6.06374 0.005407 0.005634 0.000612
0.07830 3.31401 15.07951 0.004431 0.007833 -0.002669
2.01333 3.31456 11.53414 0.000722 0.015121 0.004360
3.94429 3.31222 4.14308 0.002424 0.002958 0.001456
5.87754 3.31289 0.59683 0.006020 0.003947 0.004267
3.94745 3.31573 9.61096 0.005002 0.011983 -0.006717
5.87870 3.31630 6.06332 0.005483 -0.000628 -0.000089
3.94497 3.31433 15.07966 0.006097 0.010008 -0.002827
5.88079 3.31324 11.53486 0.003068 0.009668 0.002720
0.06409 19.53430 3.29693 0.008076 0.000475 0.006884
1.96783 19.65921 6.64788 0.047205 0.049395 0.036882
0.14714 19.56244 8.81792 0.013185 -0.006078 -0.002273
2.01086 19.55369 12.36828 0.025710 -0.018681 -0.028098
0.07321 19.55433 14.27107 0.009277 -0.012166 0.000857
2.00127 19.55697 1.40168 0.006631 -0.000634 0.003909
3.95333 19.53847 3.29409 0.011106 0.003035 0.012127
5.79961 19.55348 6.83856 -0.247875 0.467246 0.252802
4.02411 19.57045 8.88843 -0.001669 0.766179 -0.031470
5.90696 19.49968 12.42486 -0.019504 0.031626 -0.015772
3.94215 19.55567 14.28107 0.007616 -0.014437 -0.000387
5.88466 19.55313 1.40815 0.006027 0.003847 0.007592
7.81131 3.31267 4.14348 0.001919 0.001434 0.002044
9.74446 3.31268 0.59697 0.004796 0.001819 0.002540
7.81501 3.31425 9.61007 0.004626 0.003221 -0.003883
9.74580 3.31654 6.06346 0.004384 0.000631 -0.000244
7.81201 3.31449 15.07978 0.006396 0.004575 -0.002036
9.74787 3.31369 11.53463 0.000920 0.003124 0.001801
11.67823 3.31259 4.14342 0.000896 0.003231 0.000994
13.61165 3.31293 0.59674 0.003589 0.003543 0.003357
11.68130 3.31344 9.60972 0.002350 0.004929 -0.003856
13.61217 3.31523 6.06421 0.004247 0.002286 -0.000002
11.67900 3.31427 15.07969 0.004461 0.003608 -0.002038
13.61422 3.31313 11.53470 -0.000560 0.007800 0.003393
7.81368 19.55720 3.33144 -0.000217 0.001608 -0.000856
9.77168 19.54815 6.86318 1.661978 -0.174088 -1.150852
7.75311 19.57951 8.86549 -3.614156 2.098762 -0.991663
9.75391 19.54742 12.35345 0.001483 0.038870 -0.008050
7.83383 19.54654 14.28216 -0.003069 0.022663 -0.019641
9.74958 19.55268 1.41352 0.003607 0.004339 0.005850
11.68008 19.55257 3.33353 -0.001337 -0.006607 0.005020
13.64677 19.54452 6.87137 -0.001551 -0.011011 -0.006217
11.68640 19.54753 8.79678 0.004882 0.005968 -0.009851
13.61951 19.55580 12.34390 -0.000165 -0.010088 -0.002459
11.68275 19.55163 14.26819 -0.001435 -0.002474 -0.002682
13.59796 19.55655 1.39580 0.001686 -0.001290 0.001643
4.59528 22.23095 8.88654 -4.716962 -5.594406 -4.334802
6.48464 22.17812 10.62809 -4.197599 -4.942011 0.058520
6.76886 23.50232 8.37733 -10.079519 4.325339 5.851065
4.40958 24.03754 10.23838 3.062706 0.425551 -1.135074
7.05390 3.24013 4.79642 0.001072 0.000413 0.000808
1.25361 3.24017 16.34991 0.000583 -0.002474 -0.001385
7.05729 3.24004 10.26177 -0.000442 -0.001511 0.002242
1.25355 3.24302 5.41194 0.001405 -0.001349 0.000846
7.05428 3.24177 15.73183 0.000418 -0.001729 -0.000466
1.25616 3.24231 10.88125 0.002058 -0.004498 0.001143
3.18698 3.23948 4.79602 0.000737 -0.000469 0.001116
5.12044 3.24033 16.34983 -0.000908 -0.002013 -0.002264
3.18988 3.24278 10.26312 -0.000113 -0.004919 0.002138
5.12039 3.24283 5.41176 0.000942 -0.000223 0.000475
3.18727 3.24171 15.73180 0.001619 -0.002967 -0.001468
5.12385 3.24069 10.88184 -0.000318 -0.004111 0.000417
7.05791 19.62742 2.67588 0.000276 0.000729 -0.005899
1.42883 19.68776 7.47724 -0.030467 0.001514 0.000888
1.25048 19.61967 13.01961 -0.003871 0.012168 0.002396
7.07396 19.59701 13.62272 0.001749 -0.007784 0.003539
1.24373 19.62120 2.05857 0.002229 -0.000350 -0.003629
3.18899 19.62389 2.65063 -0.005426 -0.000116 -0.007289
5.04426 19.59048 7.49561 -0.200189 -0.157830 -0.235700
5.13517 19.58312 13.06167 -0.011112 0.003896 0.023299
3.18628 19.62272 13.62416 0.001343 0.010409 0.008884
5.12490 19.61818 2.06374 0.004417 -0.001404 -0.005178
2.58336 23.76047 11.07506 -0.826911 -0.343782 -0.280058
3.21928 26.15867 11.30770 -0.086160 0.267360 -0.419665
14.78767 3.23948 4.79623 0.001229 -0.000871 0.001180
8.98747 3.24015 16.34984 0.000041 -0.000474 -0.001067
14.79053 3.24081 10.26204 0.002022 -0.003321 0.000820
8.98755 3.24350 5.41171 0.001619 0.000276 0.001001
14.78829 3.24106 15.73155 0.002095 -0.001885 -0.001065
8.99072 3.24117 10.88181 0.000496 -0.001460 -0.000394
10.92088 3.24042 4.79645 0.001905 -0.000121 0.000560
12.85452 3.24014 16.34981 0.001059 -0.001151 -0.000489
10.92399 3.24074 10.26220 0.001407 -0.001297 0.000655
12.85429 3.24256 5.41203 0.001911 -0.000719 0.001136
10.92128 3.24115 15.73170 0.001847 -0.000658 -0.000809
12.85713 3.24083 10.88181 0.001851 -0.002187 0.000270
14.77206 19.61448 2.64772 0.001218 0.002533 -0.002376
9.03702 19.73943 7.43032 -1.877364 0.270886 1.215485
14.88622 19.63385 8.13753 0.000136 0.005687 -0.001093
9.00283 19.60378 13.01623 -0.005814 -0.010049 0.006844
14.78580 19.62344 13.61456 0.002807 0.006143 0.001241
8.99169 19.62301 2.06645 0.001942 -0.000702 -0.004236
10.92173 19.62337 2.68165 0.002486 0.000772 -0.002302
12.89709 19.61900 7.52982 0.000557 0.004732 0.001099
6.58219 20.11102 8.47243 4.353397 -2.539134 0.901130
12.86044 19.62162 12.99479 0.002521 0.002949 -0.000823
10.92804 19.61982 13.61123 0.007261 0.001666 0.004271
12.84425 19.62436 2.05355 0.007628 0.000126 -0.004337
8.11784 22.04838 11.28860 7.246925 -6.320297 0.207542
7.76095 23.40742 10.77735 3.245255 6.575430 -3.423821
7.97527 23.39039 13.26085 4.854569 1.801827 2.073645
6.88931 22.37743 13.27417 -3.086359 -6.703554 4.291340
6.59593 23.75057 12.78018 -7.034905 7.643821 0.372130
8.15596 22.45164 8.38585 3.141180 -2.909404 1.146307
7.53700 22.74410 6.88137 -1.979969 -3.739987 -5.166816
9.35989 23.88032 6.83405 5.417216 -2.349639 -2.858699
8.84733 24.53793 8.19911 2.393090 3.579870 4.935116
8.21436 24.83604 6.70535 -2.256677 2.644179 -1.869199
3.94841 23.28082 12.07232 -0.062650 -0.281109 0.585882
2.88629 25.41522 12.84566 -0.502147 0.011681 0.713667
4.54334 25.66227 12.34832 0.738762 0.299137 0.264653
4.57656 23.19496 7.06242 1.366075 0.820093 -0.853057
3.61081 21.80795 7.13896 -0.274821 -1.457098 -0.595322
2.25372 23.72929 7.05949 -0.214679 0.050509 -0.133068
3.04645 24.36084 8.50050 0.284732 1.261112 0.534569
2.09736 22.95693 8.62463 -1.268093 -0.832709 0.892429
4.00750 20.53740 9.16696 0.127211 -0.560809 -0.126395
10.93379 19.60283 8.13696 0.042066 -0.001468 0.024670
7.45582 22.69265 11.31520 -2.305559 1.974163 6.204674
7.20902 23.07538 12.73978 4.188443 -2.276329 -6.167921
7.77072 23.13392 7.73941 3.691763 -2.879007 -1.078063
8.59391 24.15772 7.34790 -0.554754 1.564985 -0.271310
3.58402 24.03833 11.37556 1.175038 -0.091674 -0.101111
3.55897 25.39892 12.00387 -0.157976 -0.038782 0.021851
3.90828 22.66618 7.68058 0.662399 -0.849687 0.453796
2.76237 23.47606 7.99520 -1.167503 1.007103 -0.777102
-----------------------------------------------------------------------------------
total drift: -0.447859 0.177953 0.006313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1757.0419152202 eV
energy without entropy= -1757.0789808134 energy(sigma->0) = -1757.05427042
--------------------------------------------------------------------------------------------------------
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volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %