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 20:50:55
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 0.991 0.369 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.991 0.437 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.116 0.369 0.354- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.116 0.437 0.104- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.992 0.641 0.268- 206 1.70 7 2.36 10 2.38 151 2.38
6 0.993 0.163 0.188- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.117 0.643 0.351- 207 1.66 5 2.36 53 2.37 28 2.41
8 0.118 0.163 0.103- 195 1.69 6 2.38 54 2.38 43 2.39
9 0.991 0.233 0.270- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.990 0.572 0.187- 13 2.36 156 2.37 5 2.38 12 2.38
11 0.116 0.233 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.115 0.572 0.102- 47 2.35 58 2.37 10 2.38 39 2.39
13 0.991 0.505 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.991 0.301 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.116 0.505 0.354- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.116 0.301 0.104- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.991 0.369 0.604- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.991 0.437 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.116 0.369 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.116 0.437 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.995 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.993 0.163 0.521- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.118 0.641 0.689- 209 1.70 69 2.37 21 2.38 44 2.38
24 0.118 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.991 0.233 0.603- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.491 0.575 0.522- 124 2.39 76 2.39 125 2.41 117 2.43
27 0.116 0.233 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.116 0.574 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.991 0.505 0.604- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.991 0.301 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.116 0.505 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.116 0.301 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.991 0.369 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.991 0.437 0.854- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.116 0.369 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.116 0.437 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.993 0.642 0.936- 210 1.69 39 2.38 183 2.38 138 2.39
38 0.993 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.117 0.642 0.021- 211 1.69 85 2.37 37 2.38 12 2.39
40 0.118 0.163 0.770- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.991 0.233 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.492 0.572 0.856- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.116 0.233 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.116 0.572 0.771- 31 2.36 23 2.38 138 2.38 90 2.38
45 0.991 0.505 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.991 0.301 0.854- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.116 0.505 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.116 0.301 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.241 0.369 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.241 0.437 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.366 0.369 0.354- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.366 0.437 0.104- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.242 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.243 0.163 0.188- 200 1.69 56 2.38 8 2.38 57 2.39
55 0.365 0.642 0.352- 213 1.66 53 2.37 101 2.38 76 2.40
56 0.368 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.241 0.233 0.270- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.241 0.572 0.186- 61 2.36 53 2.37 12 2.37 60 2.38
59 0.366 0.233 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.366 0.572 0.103- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.241 0.505 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.241 0.301 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.366 0.505 0.354- 68 2.37 61 2.37 109 2.37 76 2.38
64 0.366 0.301 0.104- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.241 0.369 0.604- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.241 0.437 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.366 0.369 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.366 0.437 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.245 0.641 0.607- 214 1.67 71 2.37 23 2.37 74 2.39
70 0.243 0.163 0.521- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.368 0.640 0.693- 215 1.70 92 2.35 117 2.36 69 2.37
72 0.368 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.241 0.233 0.603- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.241 0.573 0.521- 77 2.38 76 2.39 28 2.39 69 2.39
75 0.366 0.233 0.688- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.366 0.573 0.436- 63 2.38 74 2.39 26 2.39 55 2.40
77 0.241 0.505 0.604- 66 2.37 31 2.37 79 2.37 74 2.38
78 0.241 0.301 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.366 0.505 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.366 0.301 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.241 0.369 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.241 0.437 0.854- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.366 0.369 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.366 0.437 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.242 0.642 0.938- 216 1.70 39 2.37 87 2.38 90 2.39
86 0.243 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.368 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.368 0.163 0.770- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.241 0.233 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.241 0.572 0.856- 93 2.35 92 2.37 44 2.38 85 2.39
91 0.366 0.233 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.367 0.571 0.773- 71 2.35 79 2.36 42 2.37 90 2.37
93 0.241 0.505 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.241 0.301 0.854- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.366 0.505 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.366 0.301 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.491 0.369 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.491 0.437 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.616 0.369 0.354- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.616 0.437 0.104- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.491 0.642 0.270- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.493 0.163 0.188- 218 1.69 104 2.38 56 2.38 105 2.39
103 0.619 0.641 0.351- 231 1.68 149 2.37 101 2.38 124 2.39
104 0.618 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.491 0.233 0.270- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.491 0.573 0.188- 109 2.37 108 2.38 60 2.38 101 2.39
107 0.616 0.233 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.616 0.573 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.491 0.505 0.270- 106 2.37 63 2.37 111 2.37 98 2.37
110 0.491 0.301 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.616 0.505 0.354- 116 2.37 109 2.37 157 2.37 124 2.38
112 0.616 0.301 0.104- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.491 0.369 0.604- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.491 0.437 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.616 0.369 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.616 0.437 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.492 0.644 0.609- 232 1.67 71 2.36 119 2.38 26 2.43
118 0.493 0.163 0.521- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.619 0.642 0.690- 233 1.70 117 2.38 140 2.38 165 2.38
120 0.618 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.491 0.233 0.603- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.992 0.573 0.521- 29 2.37 172 2.38 28 2.39 21 2.39
123 0.616 0.233 0.688- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.615 0.573 0.437- 111 2.38 170 2.39 26 2.39 103 2.39
125 0.491 0.505 0.604- 114 2.37 79 2.37 127 2.37 26 2.41
126 0.491 0.301 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.616 0.505 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.616 0.301 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.491 0.369 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.491 0.437 0.854- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.616 0.369 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.616 0.437 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.493 0.642 0.937- 234 1.69 135 2.38 87 2.38 42 2.39
134 0.493 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.618 0.642 0.021- 235 1.69 133 2.38 181 2.38 108 2.39
136 0.618 0.163 0.770- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.491 0.233 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.991 0.572 0.855- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.616 0.233 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.616 0.572 0.771- 127 2.36 186 2.38 42 2.38 119 2.38
141 0.491 0.505 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.491 0.301 0.854- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.616 0.505 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.616 0.301 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.741 0.369 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.741 0.437 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.866 0.369 0.354- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.866 0.437 0.104- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.743 0.641 0.268- 236 1.70 103 2.37 154 2.37 151 2.38
150 0.743 0.163 0.188- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.868 0.642 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.868 0.163 0.103- 225 1.69 150 2.38 6 2.38 187 2.39
153 0.741 0.233 0.270- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.742 0.572 0.186- 157 2.36 156 2.37 149 2.37 108 2.38
155 0.866 0.233 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.866 0.572 0.102- 191 2.35 154 2.37 10 2.37 183 2.39
157 0.741 0.505 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.741 0.301 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.866 0.505 0.354- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.866 0.301 0.104- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.741 0.369 0.604- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.741 0.437 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.866 0.369 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.866 0.437 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.743 0.642 0.604- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.743 0.163 0.521- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.869 0.642 0.688- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.868 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.741 0.233 0.603- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.741 0.573 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.866 0.233 0.688- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.866 0.573 0.436- 159 2.36 170 2.38 122 2.38 151 2.39
173 0.741 0.505 0.604- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.741 0.301 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.866 0.505 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.866 0.301 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.741 0.369 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.741 0.437 0.854- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.866 0.369 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.866 0.437 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.743 0.642 0.937- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.743 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.868 0.642 0.021- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.868 0.163 0.770- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.741 0.233 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.741 0.573 0.855- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.866 0.233 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.866 0.573 0.770- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.741 0.505 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.741 0.301 0.854- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.866 0.505 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.866 0.301 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.482 0.759 0.558- 242 1.55 243 1.56 244 1.65 232 1.83
194 0.998 0.117 0.253- 270 1.00 6 1.69
195 0.123 0.117 0.037- 247 1.00 8 1.69
196 0.998 0.117 0.587- 272 1.00 22 1.69
197 0.123 0.117 0.371- 249 1.00 24 1.69
198 0.998 0.117 0.920- 274 1.00 38 1.69
199 0.123 0.117 0.704- 251 1.00 40 1.69
200 0.248 0.117 0.253- 252 1.00 54 1.69
201 0.373 0.117 0.037- 253 1.00 56 1.69
202 0.248 0.117 0.587- 254 1.00 70 1.69
203 0.373 0.117 0.371- 255 1.00 72 1.69
204 0.248 0.117 0.920- 256 1.00 86 1.69
205 0.373 0.117 0.704- 257 1.00 88 1.69
206 0.997 0.687 0.202- 282 1.00 5 1.70
207 0.121 0.692 0.405- 259 0.99 7 1.66
208 0.003 0.688 0.539- 284 1.00 21 1.69
209 0.122 0.687 0.755- 260 1.00 23 1.70
210 0.998 0.688 0.871- 286 1.00 37 1.69
211 0.121 0.688 0.086- 262 1.01 39 1.69
212 0.248 0.687 0.201- 263 1.00 53 1.70
213 0.364 0.690 0.412- 264 1.00 55 1.66
214 0.251 0.688 0.545- 312 1.02 69 1.67
215 0.372 0.687 0.758- 265 1.01 71 1.70
216 0.247 0.688 0.872- 266 1.00 85 1.70
217 0.373 0.688 0.087- 267 1.01 87 1.69
218 0.498 0.117 0.253- 246 1.00 102 1.69
219 0.623 0.117 0.037- 271 1.00 104 1.69
220 0.498 0.117 0.587- 248 1.00 118 1.69
221 0.623 0.117 0.371- 273 1.00 120 1.69
222 0.498 0.117 0.920- 250 1.00 134 1.69
223 0.623 0.117 0.704- 275 1.00 136 1.69
224 0.748 0.117 0.253- 276 1.00 150 1.69
225 0.873 0.117 0.037- 277 1.00 152 1.69
226 0.748 0.117 0.587- 278 1.00 166 1.69
227 0.873 0.117 0.371- 279 1.00 168 1.69
228 0.748 0.117 0.920- 280 1.00 182 1.69
229 0.873 0.117 0.704- 281 1.00 184 1.69
230 0.498 0.688 0.204- 258 1.00 101 1.70
231 0.634 0.687 0.415- 283 0.97 103 1.68
232 0.488 0.695 0.557- 117 1.67 193 1.83
233 0.626 0.687 0.757- 285 1.00 119 1.70
234 0.498 0.688 0.871- 261 1.01 133 1.69
235 0.623 0.688 0.087- 287 1.00 135 1.69
236 0.748 0.687 0.203- 288 1.00 149 1.70
237 0.874 0.687 0.419- 289 1.00 151 1.69
238 0.747 0.687 0.538- 313 1.01 165 1.69
239 0.873 0.688 0.753- 291 1.00 167 1.70
240 0.749 0.688 0.871- 292 1.01 181 1.69
241 0.872 0.688 0.086- 293 1.00 183 1.69
242 0.394 0.781 0.537- 320 1.46 193 1.55
243 0.521 0.771 0.643- 314 1.36 193 1.56
244 0.549 0.770 0.482- 316 1.34 193 1.65
245 0.251 0.782 0.607- 290 1.21 318 1.42
246 0.449 0.115 0.293- 218 1.00
247 0.074 0.115 0.997- 195 1.00
248 0.449 0.115 0.627- 220 1.00
249 0.074 0.115 0.331- 197 1.00
250 0.449 0.115 0.960- 222 1.00
251 0.074 0.115 0.664- 199 1.00
252 0.199 0.115 0.293- 200 1.00
253 0.324 0.115 0.997- 201 1.00
254 0.199 0.115 0.627- 202 1.00
255 0.324 0.115 0.331- 203 1.00
256 0.199 0.115 0.960- 204 1.00
257 0.324 0.115 0.664- 205 1.00
258 0.449 0.691 0.164- 230 1.00
259 0.088 0.693 0.456- 207 0.99
260 0.073 0.689 0.795- 209 1.00
261 0.449 0.690 0.831- 234 1.01
262 0.073 0.690 0.126- 211 1.01
263 0.198 0.690 0.162- 212 1.00
264 0.320 0.690 0.457- 213 1.00
265 0.323 0.689 0.798- 215 1.01
266 0.198 0.690 0.832- 216 1.00
267 0.324 0.690 0.127- 217 1.01
268 0.157 0.782 0.692- 318 1.09
269 0.191 0.866 0.660- 319 1.09
270 0.949 0.115 0.293- 194 1.00
271 0.574 0.115 0.997- 219 1.00
272 0.949 0.115 0.626- 196 1.00
273 0.574 0.115 0.331- 221 1.00
274 0.949 0.115 0.960- 198 1.00
275 0.574 0.115 0.664- 223 1.00
276 0.699 0.115 0.293- 224 1.00
277 0.824 0.115 0.997- 225 1.00
278 0.699 0.115 0.627- 226 1.00
279 0.824 0.115 0.331- 227 1.00
280 0.699 0.115 0.960- 228 1.00
281 0.824 0.115 0.664- 229 1.00
282 0.948 0.690 0.162- 206 1.00
283 0.592 0.711 0.431- 231 0.97
284 0.956 0.691 0.497- 208 1.00
285 0.576 0.690 0.796- 233 1.00
286 0.949 0.690 0.831- 210 1.00
287 0.574 0.690 0.127- 235 1.00
288 0.699 0.690 0.164- 236 1.00
289 0.826 0.690 0.460- 237 1.00
290 0.322 0.771 0.584- 245 1.21
291 0.825 0.690 0.794- 239 1.00
292 0.700 0.690 0.831- 240 1.01
293 0.823 0.690 0.126- 241 1.00
294 0.588 0.826 0.666- 314 1.01
295 0.485 0.835 0.653- 314 1.02
296 0.527 0.844 0.799- 315 1.03
297 0.564 0.790 0.797- 315 1.01
298 0.461 0.800 0.786- 315 1.00
299 0.645 0.798 0.536- 316 1.05
300 0.662 0.782 0.437- 316 1.03
301 0.658 0.863 0.437- 317 1.03
302 0.561 0.860 0.483- 317 1.03
303 0.577 0.843 0.384- 317 1.05
304 0.262 0.773 0.731- 318 1.10
305 0.205 0.853 0.764- 319 1.09
306 0.296 0.857 0.701- 319 1.09
307 0.416 0.799 0.416- 320 1.07
308 0.314 0.776 0.436- 320 1.08
309 0.307 0.860 0.409- 321 1.10
310 0.377 0.871 0.492- 321 1.08
311 0.275 0.847 0.510- 321 1.07
312 0.245 0.720 0.569- 214 1.02
313 0.700 0.688 0.496- 238 1.01
314 0.529 0.813 0.680- 294 1.01 295 1.02 243 1.36 315 1.50
315 0.519 0.812 0.771- 298 1.00 297 1.01 296 1.03 314 1.50
316 0.619 0.798 0.477- 300 1.03 299 1.05 244 1.34 317 1.44
317 0.602 0.843 0.443- 301 1.03 302 1.03 303 1.05 316 1.44
318 0.223 0.793 0.687- 268 1.09 304 1.10 245 1.42 319 1.51
319 0.229 0.845 0.704- 306 1.09 305 1.09 269 1.09 318 1.51
320 0.363 0.799 0.459- 307 1.07 308 1.08 242 1.46 321 1.47
321 0.329 0.847 0.469- 311 1.07 310 1.08 309 1.10 320 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.990763890 0.368773320 0.270494960
0.990763890 0.436691130 0.187161620
0.115763890 0.368773320 0.353828290
0.115763890 0.436691130 0.103828290
0.992039920 0.641355070 0.267850560
0.992583530 0.163127080 0.187694060
0.117216700 0.642916660 0.350561740
0.117581210 0.163129640 0.103141920
0.990840800 0.232663940 0.269538010
0.990315660 0.572145110 0.186992820
0.115863670 0.232741050 0.354467940
0.115320620 0.572396940 0.102445010
0.990763890 0.504608930 0.270494960
0.990763890 0.300855520 0.187161620
0.115763890 0.504608930 0.353828290
0.115763890 0.300855520 0.103828290
0.990763890 0.368773320 0.603828290
0.990763890 0.436691130 0.520494960
0.115763890 0.368773320 0.687161620
0.115763890 0.436691130 0.437161620
0.994579990 0.642022280 0.603187950
0.992851700 0.163202900 0.520931660
0.118334250 0.641036570 0.688936940
0.117828210 0.163243680 0.436380910
0.990800570 0.232658780 0.602923500
0.490618130 0.575068780 0.522281340
0.115784690 0.232684100 0.687914290
0.116277990 0.573864720 0.435403610
0.990763890 0.504608930 0.603828290
0.990763890 0.300855520 0.520494960
0.115763890 0.504608930 0.687161620
0.115763890 0.300855520 0.437161620
0.990763890 0.368773320 0.937161620
0.990763890 0.436691130 0.853828290
0.115763890 0.368773320 0.020494960
0.115763890 0.436691130 0.770494960
0.992534810 0.641868340 0.936404110
0.992802000 0.163221250 0.854316550
0.117106660 0.641991060 0.021154100
0.117827150 0.163194260 0.769773350
0.990827840 0.232668750 0.936363640
0.491951490 0.572420800 0.855874720
0.115806440 0.232680340 0.021326790
0.115907450 0.572126030 0.770706500
0.990763890 0.504608930 0.937161620
0.990763890 0.300855520 0.853828290
0.115763890 0.504608930 0.020494960
0.115763890 0.300855520 0.770494960
0.240763890 0.368773320 0.270494960
0.240763890 0.436691130 0.187161620
0.365763890 0.368773320 0.353828290
0.365763890 0.436691130 0.103828290
0.241821210 0.640866700 0.266171650
0.242581460 0.163131860 0.187692140
0.364806590 0.642456060 0.352113020
0.367574660 0.163135480 0.103137990
0.240854310 0.232663460 0.269543230
0.240561220 0.571802890 0.185967280
0.365866060 0.232740350 0.354471360
0.366186540 0.572481510 0.102684180
0.240763890 0.504608930 0.270494960
0.240763890 0.300855520 0.187161620
0.365763890 0.504608930 0.353828290
0.365763890 0.300855520 0.103828290
0.240763890 0.368773320 0.603828290
0.240763890 0.436691130 0.520494960
0.365763890 0.368773320 0.687161620
0.365763890 0.436691130 0.437161620
0.244856410 0.641265130 0.606979180
0.242850500 0.163238680 0.520946610
0.367856360 0.639944940 0.693190250
0.367809020 0.163260390 0.436373250
0.240808610 0.232675950 0.602979680
0.241164540 0.573311750 0.520992340
0.365830150 0.232674190 0.687921030
0.366245580 0.573468000 0.435909570
0.240763890 0.504608930 0.603828290
0.240763890 0.300855520 0.520494960
0.365763890 0.504608930 0.687161620
0.365763890 0.300855520 0.437161620
0.240763890 0.368773320 0.937161620
0.240763890 0.436691130 0.853828290
0.365763890 0.368773320 0.020494960
0.365763890 0.436691130 0.770494960
0.242401450 0.641869440 0.937572410
0.242799820 0.163240830 0.854328460
0.367979130 0.642084180 0.021279180
0.367824310 0.163183130 0.769774140
0.240827090 0.232676310 0.936412680
0.240697690 0.572457060 0.855594960
0.365829250 0.232682200 0.021326070
0.366672310 0.571179250 0.772893670
0.240763890 0.504608930 0.937161620
0.240763890 0.300855520 0.853828290
0.365763890 0.504608930 0.020494960
0.365763890 0.300855520 0.770494960
0.490763890 0.368773320 0.270494960
0.490763890 0.436691130 0.187161620
0.615763890 0.368773320 0.353828290
0.615763890 0.436691130 0.103828290
0.491499300 0.642473730 0.269784740
0.492584230 0.163145630 0.187657230
0.618524460 0.641319170 0.351343650
0.617587990 0.163136150 0.103134470
0.490840800 0.232663940 0.269538010
0.490879970 0.572785350 0.188105790
0.615863670 0.232741050 0.354467940
0.615764860 0.572556340 0.102968040
0.490763890 0.504608930 0.270494960
0.490763890 0.300855520 0.187161620
0.615763890 0.504608930 0.353828290
0.615763890 0.300855520 0.103828290
0.490763890 0.368773320 0.603828290
0.490763890 0.436691130 0.520494960
0.615763890 0.368773320 0.687161620
0.615763890 0.436691130 0.437161620
0.491683080 0.644358460 0.608990680
0.492850500 0.163235190 0.520883010
0.619013450 0.641576710 0.689821300
0.617855070 0.163270070 0.436390160
0.490800570 0.232658780 0.602923500
0.991525550 0.572743590 0.520879560
0.615784690 0.232684100 0.687914290
0.615326200 0.573127940 0.436595920
0.490763890 0.504608930 0.603828290
0.490763890 0.300855520 0.520494960
0.615763890 0.504608930 0.687161620
0.615763890 0.300855520 0.437161620
0.490763890 0.368773320 0.937161620
0.490763890 0.436691130 0.853828290
0.615763890 0.368773320 0.020494960
0.615763890 0.436691130 0.770494960
0.493095110 0.642062630 0.937132950
0.492795540 0.163233110 0.854308720
0.618060960 0.642034110 0.021287830
0.617829630 0.163202880 0.769786700
0.490827840 0.232668750 0.936363640
0.990721170 0.572446220 0.854780490
0.615806440 0.232680340 0.021326790
0.616372920 0.572110180 0.770539850
0.490763890 0.504608930 0.937161620
0.490763890 0.300855520 0.853828290
0.615763890 0.504608930 0.020494960
0.615763890 0.300855520 0.770494960
0.740763890 0.368773320 0.270494960
0.740763890 0.436691130 0.187161620
0.865763890 0.368773320 0.353828290
0.865763890 0.436691130 0.103828290
0.743452270 0.640826850 0.267867240
0.742585380 0.163137910 0.187674710
0.867949340 0.641696750 0.353469730
0.867590800 0.163130620 0.103135850
0.740854310 0.232663460 0.269543230
0.741529810 0.571931470 0.186434210
0.865866060 0.232740350 0.354471360
0.866115470 0.572310470 0.102133080
0.740763890 0.504608930 0.270494960
0.740763890 0.300855520 0.187161620
0.865763890 0.504608930 0.353828290
0.865763890 0.300855520 0.103828290
0.740763890 0.368773320 0.603828290
0.740763890 0.436691130 0.520494960
0.865763890 0.368773320 0.687161620
0.865763890 0.436691130 0.437161620
0.743289350 0.641580450 0.604136660
0.742870960 0.163232150 0.520959150
0.869044370 0.642089540 0.687501590
0.867828890 0.163241380 0.436372640
0.740808610 0.232675950 0.602979680
0.740900290 0.572616330 0.521132880
0.865830150 0.232674190 0.687921030
0.866098300 0.572678170 0.436405020
0.740763890 0.504608930 0.603828290
0.740763890 0.300855520 0.520494960
0.865763890 0.504608930 0.687161620
0.865763890 0.300855520 0.437161620
0.740763890 0.368773320 0.937161620
0.740763890 0.436691130 0.853828290
0.865763890 0.368773320 0.020494960
0.865763890 0.436691130 0.770494960
0.743073050 0.641903790 0.936665430
0.742804830 0.163240890 0.854335800
0.867718720 0.641835010 0.020846520
0.867825550 0.163177010 0.769781260
0.740827090 0.232676310 0.936412680
0.741398810 0.572528390 0.854746780
0.865829250 0.232682200 0.021326070
0.866207450 0.572689640 0.769532780
0.740763890 0.504608930 0.937161620
0.740763890 0.300855520 0.853828290
0.865763890 0.504608930 0.020494960
0.865763890 0.300855520 0.770494960
0.482002310 0.759034080 0.558050640
0.997817050 0.117350360 0.253497550
0.122810090 0.117368640 0.037309720
0.997973310 0.117366100 0.586653620
0.122862400 0.117453370 0.370572150
0.997864830 0.117401770 0.920059380
0.122987170 0.117414330 0.703955540
0.247827300 0.117347460 0.253493140
0.372787870 0.117367630 0.037307560
0.247986660 0.117415720 0.586697020
0.372820000 0.117471510 0.370551290
0.247855080 0.117410630 0.920062440
0.372960800 0.117377350 0.703981110
0.996656560 0.687183560 0.201984080
0.121424800 0.691971490 0.404927640
0.002682800 0.687985980 0.538808860
0.122404440 0.686976770 0.754989480
0.997579590 0.687737560 0.870704040
0.121319750 0.688084320 0.086065150
0.248035160 0.686894040 0.200529780
0.363664920 0.689572340 0.412100300
0.251184340 0.687576550 0.544787280
0.371781440 0.686513930 0.758068580
0.246526400 0.687812860 0.871817540
0.372973760 0.687902680 0.086769270
0.497801760 0.117370820 0.253493960
0.622772890 0.117362770 0.037316910
0.497934570 0.117431150 0.586690200
0.622800300 0.117476130 0.370567700
0.497829930 0.117411110 0.920064800
0.622938100 0.117403870 0.703982520
0.747782910 0.117350150 0.253473010
0.872788480 0.117367530 0.037308880
0.747922640 0.117376830 0.586658920
0.872799090 0.117436770 0.370585370
0.747822800 0.117404510 0.920053870
0.872940610 0.117377080 0.704001020
0.497881890 0.688180000 0.203634710
0.633715140 0.687090930 0.414557970
0.487887390 0.694715890 0.556521460
0.625740000 0.686642350 0.757241800
0.498147470 0.687869920 0.871418060
0.622909970 0.687860450 0.086996920
0.748202600 0.687271980 0.203141860
0.874088540 0.687403360 0.419395230
0.747210970 0.687209120 0.538053400
0.873405080 0.687940830 0.753455650
0.749085810 0.687774890 0.871338390
0.871989820 0.687844010 0.086032650
0.393548660 0.781326910 0.536899760
0.520673970 0.770786290 0.643392780
0.549295930 0.770084540 0.482127870
0.250695530 0.781697530 0.606843530
0.448839920 0.114904860 0.293313270
0.073871020 0.114853740 0.997488530
0.448995820 0.114991880 0.626528440
0.073874180 0.114951400 0.330789770
0.448868180 0.114927970 0.959861520
0.074036850 0.114922030 0.664147820
0.198863680 0.114849700 0.293304320
0.323853200 0.114873140 0.997474100
0.199036950 0.114945340 0.626513600
0.323844210 0.115001310 0.330738200
0.198884870 0.114904920 0.959844280
0.324026440 0.114940750 0.664137210
0.448907240 0.690664780 0.163774080
0.088193210 0.693410660 0.456254260
0.073177610 0.689179350 0.794715070
0.449007570 0.689810290 0.831416440
0.072528950 0.690263950 0.126350760
0.198406770 0.690152060 0.161629270
0.320227730 0.689822700 0.456957160
0.322823000 0.688639870 0.798235580
0.197672860 0.689587250 0.831604720
0.323760640 0.689954110 0.126841370
0.156789130 0.781675210 0.691858830
0.191423950 0.865745690 0.660176260
0.948854440 0.114835810 0.293296830
0.573848210 0.114876900 0.997474200
0.949032490 0.114880970 0.626461710
0.573841150 0.115043090 0.330731780
0.948892660 0.114881560 0.959829490
0.574013040 0.114987140 0.664133630
0.698838500 0.114882100 0.293302700
0.823858250 0.114858270 0.997480840
0.699012250 0.114950140 0.626519730
0.823842600 0.114971170 0.330764420
0.698869100 0.114908060 0.959850140
0.824014660 0.114910770 0.664169940
0.947561470 0.689843370 0.162341220
0.591951550 0.710606250 0.431040360
0.955961130 0.690625390 0.497124150
0.575662590 0.689733350 0.795678780
0.948709910 0.690198480 0.830707680
0.573928150 0.690254850 0.126885750
0.699024420 0.689835800 0.163552040
0.826047250 0.689661430 0.459947370
0.322112840 0.770912700 0.584198620
0.824643210 0.690106260 0.793563370
0.700329380 0.689676490 0.830771420
0.823222650 0.690053170 0.126237830
0.587809890 0.825874900 0.665527730
0.484519820 0.835002050 0.653329050
0.527461110 0.843891110 0.799397180
0.563533150 0.790368450 0.797492540
0.460846430 0.799942190 0.786421510
0.645228100 0.797800860 0.535953460
0.662056660 0.782052200 0.436884430
0.657723650 0.862923760 0.436979040
0.560936570 0.859934470 0.482914630
0.576899070 0.843048480 0.383891330
0.261765920 0.773284500 0.731256100
0.204964920 0.853340720 0.764405460
0.296249890 0.857259880 0.700929200
0.415580720 0.798735110 0.415851050
0.314454700 0.775894410 0.435770640
0.306511140 0.859885130 0.409268180
0.377119100 0.870783870 0.491996600
0.275151860 0.847482360 0.510313220
0.244861190 0.720245190 0.569056510
0.699837370 0.687517930 0.496089060
0.528749420 0.813466310 0.679988070
0.519479190 0.811712610 0.771159650
0.619480960 0.797764780 0.476532060
0.602317670 0.843451050 0.443193460
0.223417840 0.793459750 0.687234870
0.229456840 0.845455030 0.703764410
0.363297050 0.799298940 0.458752930
0.328743290 0.847101830 0.468790570
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)
0.99076389 0.36877332 0.27049496
0.99076389 0.43669113 0.18716162
0.11576389 0.36877332 0.35382829
0.11576389 0.43669113 0.10382829
0.99203992 0.64135507 0.26785056
0.99258353 0.16312708 0.18769406
0.11721670 0.64291666 0.35056174
0.11758121 0.16312964 0.10314192
0.99084080 0.23266394 0.26953801
0.99031566 0.57214511 0.18699282
0.11586367 0.23274105 0.35446794
0.11532062 0.57239694 0.10244501
0.99076389 0.50460893 0.27049496
0.99076389 0.30085552 0.18716162
0.11576389 0.50460893 0.35382829
0.11576389 0.30085552 0.10382829
0.99076389 0.36877332 0.60382829
0.99076389 0.43669113 0.52049496
0.11576389 0.36877332 0.68716162
0.11576389 0.43669113 0.43716162
0.99457999 0.64202228 0.60318795
0.99285170 0.16320290 0.52093166
0.11833425 0.64103657 0.68893694
0.11782821 0.16324368 0.43638091
0.99080057 0.23265878 0.60292350
0.49061813 0.57506878 0.52228134
0.11578469 0.23268410 0.68791429
0.11627799 0.57386472 0.43540361
0.99076389 0.50460893 0.60382829
0.99076389 0.30085552 0.52049496
0.11576389 0.50460893 0.68716162
0.11576389 0.30085552 0.43716162
0.99076389 0.36877332 0.93716162
0.99076389 0.43669113 0.85382829
0.11576389 0.36877332 0.02049496
0.11576389 0.43669113 0.77049496
0.99253481 0.64186834 0.93640411
0.99280200 0.16322125 0.85431655
0.11710666 0.64199106 0.02115410
0.11782715 0.16319426 0.76977335
0.99082784 0.23266875 0.93636364
0.49195149 0.57242080 0.85587472
0.11580644 0.23268034 0.02132679
0.11590745 0.57212603 0.77070650
0.99076389 0.50460893 0.93716162
0.99076389 0.30085552 0.85382829
0.11576389 0.50460893 0.02049496
0.11576389 0.30085552 0.77049496
0.24076389 0.36877332 0.27049496
0.24076389 0.43669113 0.18716162
0.36576389 0.36877332 0.35382829
0.36576389 0.43669113 0.10382829
0.24182121 0.64086670 0.26617165
0.24258146 0.16313186 0.18769214
0.36480659 0.64245606 0.35211302
0.36757466 0.16313548 0.10313799
0.24085431 0.23266346 0.26954323
0.24056122 0.57180289 0.18596728
0.36586606 0.23274035 0.35447136
0.36618654 0.57248151 0.10268418
0.24076389 0.50460893 0.27049496
0.24076389 0.30085552 0.18716162
0.36576389 0.50460893 0.35382829
0.36576389 0.30085552 0.10382829
0.24076389 0.36877332 0.60382829
0.24076389 0.43669113 0.52049496
0.36576389 0.36877332 0.68716162
0.36576389 0.43669113 0.43716162
0.24485641 0.64126513 0.60697918
0.24285050 0.16323868 0.52094661
0.36785636 0.63994494 0.69319025
0.36780902 0.16326039 0.43637325
0.24080861 0.23267595 0.60297968
0.24116454 0.57331175 0.52099234
0.36583015 0.23267419 0.68792103
0.36624558 0.57346800 0.43590957
0.24076389 0.50460893 0.60382829
0.24076389 0.30085552 0.52049496
0.36576389 0.50460893 0.68716162
0.36576389 0.30085552 0.43716162
0.24076389 0.36877332 0.93716162
0.24076389 0.43669113 0.85382829
0.36576389 0.36877332 0.02049496
0.36576389 0.43669113 0.77049496
0.24240145 0.64186944 0.93757241
0.24279982 0.16324083 0.85432846
0.36797913 0.64208418 0.02127918
0.36782431 0.16318313 0.76977414
0.24082709 0.23267631 0.93641268
0.24069769 0.57245706 0.85559496
0.36582925 0.23268220 0.02132607
0.36667231 0.57117925 0.77289367
0.24076389 0.50460893 0.93716162
0.24076389 0.30085552 0.85382829
0.36576389 0.50460893 0.02049496
0.36576389 0.30085552 0.77049496
0.49076389 0.36877332 0.27049496
0.49076389 0.43669113 0.18716162
0.61576389 0.36877332 0.35382829
0.61576389 0.43669113 0.10382829
0.49149930 0.64247373 0.26978474
0.49258423 0.16314563 0.18765723
0.61852446 0.64131917 0.35134365
0.61758799 0.16313615 0.10313447
0.49084080 0.23266394 0.26953801
0.49087997 0.57278535 0.18810579
0.61586367 0.23274105 0.35446794
0.61576486 0.57255634 0.10296804
0.49076389 0.50460893 0.27049496
0.49076389 0.30085552 0.18716162
0.61576389 0.50460893 0.35382829
0.61576389 0.30085552 0.10382829
0.49076389 0.36877332 0.60382829
0.49076389 0.43669113 0.52049496
0.61576389 0.36877332 0.68716162
0.61576389 0.43669113 0.43716162
0.49168308 0.64435846 0.60899068
0.49285050 0.16323519 0.52088301
0.61901345 0.64157671 0.68982130
0.61785507 0.16327007 0.43639016
0.49080057 0.23265878 0.60292350
0.99152555 0.57274359 0.52087956
0.61578469 0.23268410 0.68791429
0.61532620 0.57312794 0.43659592
0.49076389 0.50460893 0.60382829
0.49076389 0.30085552 0.52049496
0.61576389 0.50460893 0.68716162
0.61576389 0.30085552 0.43716162
0.49076389 0.36877332 0.93716162
0.49076389 0.43669113 0.85382829
0.61576389 0.36877332 0.02049496
0.61576389 0.43669113 0.77049496
0.49309511 0.64206263 0.93713295
0.49279554 0.16323311 0.85430872
0.61806096 0.64203411 0.02128783
0.61782963 0.16320288 0.76978670
0.49082784 0.23266875 0.93636364
0.99072117 0.57244622 0.85478049
0.61580644 0.23268034 0.02132679
0.61637292 0.57211018 0.77053985
0.49076389 0.50460893 0.93716162
0.49076389 0.30085552 0.85382829
0.61576389 0.50460893 0.02049496
0.61576389 0.30085552 0.77049496
0.74076389 0.36877332 0.27049496
0.74076389 0.43669113 0.18716162
0.86576389 0.36877332 0.35382829
0.86576389 0.43669113 0.10382829
0.74345227 0.64082685 0.26786724
0.74258538 0.16313791 0.18767471
0.86794934 0.64169675 0.35346973
0.86759080 0.16313062 0.10313585
0.74085431 0.23266346 0.26954323
0.74152981 0.57193147 0.18643421
0.86586606 0.23274035 0.35447136
0.86611547 0.57231047 0.10213308
0.74076389 0.50460893 0.27049496
0.74076389 0.30085552 0.18716162
0.86576389 0.50460893 0.35382829
0.86576389 0.30085552 0.10382829
0.74076389 0.36877332 0.60382829
0.74076389 0.43669113 0.52049496
0.86576389 0.36877332 0.68716162
0.86576389 0.43669113 0.43716162
0.74328935 0.64158045 0.60413666
0.74287096 0.16323215 0.52095915
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14.67437925 19.64837707 13.62859851
8.87735992 19.64998180 2.08168888
10.81231400 19.63805240 2.68323640
12.77706757 19.63308848 7.54590115
4.98235122 21.94612689 9.58436840
12.75535027 19.64575178 13.01920858
10.83249876 19.63351721 13.62964422
12.73337745 19.64424043 2.07105910
9.09207879 23.51077541 10.91865459
7.49441691 23.77060456 10.71852293
8.15862076 24.02365583 13.11491813
8.71657297 22.49998773 13.08367059
7.12824354 22.77253028 12.90203916
9.98020759 22.71157150 8.79285782
10.24050704 22.26324305 7.16753033
10.17348526 24.56547198 7.16908250
8.67640980 24.48037371 7.92270225
8.92331328 23.99966808 6.29812500
4.04892196 22.01364663 11.99699489
3.17033999 24.29266468 12.54084362
4.58231035 24.40423423 11.49945146
6.42808621 22.73816747 6.82245648
4.86389725 22.08794481 7.14925748
4.74102849 24.47896911 6.71445785
5.83317265 24.78923139 8.07170114
4.25597193 24.12589053 8.37220379
3.78744433 20.50373840 9.33594679
10.82488848 19.57206793 8.13884208
8.17854798 23.15753114 11.15589108
8.03515866 23.10760730 12.65165293
9.58195803 22.71054438 7.81798974
9.31648107 24.01112833 7.27103634
3.45576459 22.58798999 11.27478215
3.54917415 24.06817707 11.54596595
5.61937705 22.75421842 7.52630516
5.08490916 24.11505771 7.69098278
--------------------------------------------------------------------------------------------------------
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 893551. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28700. 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 1339
Maximum index for augmentation-charges 1541 (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) : 0.5813502E+04 (-0.4074540E+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 = 39270.34342051
-Hartree energ DENC = -81243.30566323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.54774858
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.02689950
eigenvalues EBANDS = -340.37726830
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5813.50184203 eV
energy without entropy = 5813.52874153 energy(sigma->0) = 5813.51080853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.6729509E+04 (-0.6426418E+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 = 39270.34342051
-Hartree energ DENC = -81243.30566323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.54774858
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03271999
eigenvalues EBANDS = -7069.94564858
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -916.00691877 eV
energy without entropy = -916.03963876 energy(sigma->0) = -916.01782543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.9088711E+03 (-0.8973245E+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 = 39270.34342051
-Hartree energ DENC = -81243.30566323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.54774858
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02568624
eigenvalues EBANDS = -7978.80972195
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1824.87802589 eV
energy without entropy = -1824.90371213 energy(sigma->0) = -1824.88658797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.4330595E+02 (-0.4309984E+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 = 39270.34342051
-Hartree energ DENC = -81243.30566323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.54774858
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02606689
eigenvalues EBANDS = -8022.11604869
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1868.18397198 eV
energy without entropy = -1868.21003887 energy(sigma->0) = -1868.19266094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1682413E+01 (-0.1680989E+01)
number of electron 1184.0000281 magnetization
augmentation part -1.3537693 magnetization
Broyden mixing:
rms(total) = 0.76078E+01 rms(broyden)= 0.76032E+01
rms(prec ) = 0.78443E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -81243.30566323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.54774858
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02611024
eigenvalues EBANDS = -8023.79850504
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1869.86638498 eV
energy without entropy = -1869.89249522 energy(sigma->0) = -1869.87508839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1004338E+03 (-0.3647829E+02)
number of electron 1184.0000303 magnetization
augmentation part -6.2348168 magnetization
Broyden mixing:
rms(total) = 0.46383E+01 rms(broyden)= 0.46371E+01
rms(prec ) = 0.46925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -82438.85526532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.10012774
PAW double counting = 62387.67041868 -59116.54126862
entropy T*S EENTRO = 0.02739031
eigenvalues EBANDS = -6788.77978101
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1769.43253838 eV
energy without entropy = -1769.45992869 energy(sigma->0) = -1769.44166849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1370152E+01 (-0.8448571E+01)
number of electron 1184.0000298 magnetization
augmentation part -8.6681660 magnetization
Broyden mixing:
rms(total) = 0.19926E+01 rms(broyden)= 0.19921E+01
rms(prec ) = 0.20350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
1.2530 1.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -82811.51308368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.06747817
PAW double counting = 96156.88108845 -92891.43599265
entropy T*S EENTRO = 0.02564282
eigenvalues EBANDS = -6439.03335921
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1768.06238628 eV
energy without entropy = -1768.08802909 energy(sigma->0) = -1768.07093388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2380694E+01 (-0.1337826E+01)
number of electron 1184.0000292 magnetization
augmentation part -7.7205271 magnetization
Broyden mixing:
rms(total) = 0.83479E+00 rms(broyden)= 0.83461E+00
rms(prec ) = 0.85985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.2860 1.0654 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -82856.11091222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.31615318
PAW double counting = 107351.70507801 -104086.26205199
entropy T*S EENTRO = 0.02539274
eigenvalues EBANDS = -6398.30119214
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.68169259 eV
energy without entropy = -1765.70708534 energy(sigma->0) = -1765.69015684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) : 0.4618854E+00 (-0.3816684E+00)
number of electron 1184.0000292 magnetization
augmentation part -7.4098769 magnetization
Broyden mixing:
rms(total) = 0.20991E+00 rms(broyden)= 0.20983E+00
rms(prec ) = 0.22066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.4969 1.0917 1.0917 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83077.99932431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.16501099
PAW double counting = 117751.49030472 -114488.85559250
entropy T*S EENTRO = 0.02606713
eigenvalues EBANDS = -6190.99211303
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.21980717 eV
energy without entropy = -1765.24587430 energy(sigma->0) = -1765.22849621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) :-0.3621485E-01 (-0.1048701E+00)
number of electron 1184.0000293 magnetization
augmentation part -7.6923278 magnetization
Broyden mixing:
rms(total) = 0.14833E+00 rms(broyden)= 0.14821E+00
rms(prec ) = 0.15641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
2.2571 1.8446 1.0192 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83144.05402933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.74985449
PAW double counting = 119798.79977049 -116536.33499474
entropy T*S EENTRO = 0.02595727
eigenvalues EBANDS = -6128.38842006
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.25602202 eV
energy without entropy = -1765.28197930 energy(sigma->0) = -1765.26467445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.9632880E-02 (-0.2616468E-01)
number of electron 1184.0000293 magnetization
augmentation part -7.6340220 magnetization
Broyden mixing:
rms(total) = 0.53358E-01 rms(broyden)= 0.53305E-01
rms(prec ) = 0.61850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
2.4218 1.7872 1.0289 1.0289 0.8359 1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83148.96215464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.49519348
PAW double counting = 118588.40884313 -115325.01019126
entropy T*S EENTRO = 0.02590057
eigenvalues EBANDS = -6123.14982024
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.24638914 eV
energy without entropy = -1765.27228971 energy(sigma->0) = -1765.25502266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.2622459E-03 (-0.7086323E-02)
number of electron 1184.0000293 magnetization
augmentation part -7.5881797 magnetization
Broyden mixing:
rms(total) = 0.46004E-01 rms(broyden)= 0.45992E-01
rms(prec ) = 0.53108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
2.4040 2.4040 1.0686 1.1280 1.1280 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83170.91250562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.24265792
PAW double counting = 118685.30917894 -115421.89500564
entropy T*S EENTRO = 0.02590988
eigenvalues EBANDS = -6101.96272671
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.24665139 eV
energy without entropy = -1765.27256127 energy(sigma->0) = -1765.25528802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.2364123E-02 (-0.3565370E-02)
number of electron 1184.0000293 magnetization
augmentation part -7.6186653 magnetization
Broyden mixing:
rms(total) = 0.16404E-01 rms(broyden)= 0.16377E-01
rms(prec ) = 0.24200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.5008 2.4242 1.2553 0.9248 1.0857 1.0857 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83198.66374190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.82428129
PAW double counting = 118744.98994961 -115481.49686523
entropy T*S EENTRO = 0.02590630
eigenvalues EBANDS = -6074.86965717
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.24428727 eV
energy without entropy = -1765.27019356 energy(sigma->0) = -1765.25292270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) :-0.1476737E-02 (-0.6136627E-03)
number of electron 1184.0000293 magnetization
augmentation part -7.6212701 magnetization
Broyden mixing:
rms(total) = 0.15193E-01 rms(broyden)= 0.15188E-01
rms(prec ) = 0.21341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.7166 2.3647 1.4482 0.9479 0.9479 1.0595 1.0595 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83210.95901830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.06706938
PAW double counting = 118750.00005821 -115486.51849526
entropy T*S EENTRO = 0.02593027
eigenvalues EBANDS = -6062.80714815
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.24576400 eV
energy without entropy = -1765.27169427 energy(sigma->0) = -1765.25440743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.2532922E-02 (-0.3179018E-03)
number of electron 1184.0000293 magnetization
augmentation part -7.6265647 magnetization
Broyden mixing:
rms(total) = 0.90635E-02 rms(broyden)= 0.90590E-02
rms(prec ) = 0.14621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
3.0127 2.4480 1.4906 1.4906 0.9692 0.9692 1.0583 1.0583 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83223.64266985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.22952363
PAW double counting = 118712.31019190 -115448.83687550
entropy T*S EENTRO = 0.02594127
eigenvalues EBANDS = -6050.28024821
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.24829692 eV
energy without entropy = -1765.27423820 energy(sigma->0) = -1765.25694402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.5846496E-02 (-0.2377179E-03)
number of electron 1184.0000293 magnetization
augmentation part -7.6236031 magnetization
Broyden mixing:
rms(total) = 0.79335E-02 rms(broyden)= 0.79295E-02
rms(prec ) = 0.10908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
3.2777 2.3317 2.3317 1.2872 1.1001 1.1001 0.9623 0.9884 0.9884 0.9560
0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83238.75549561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.31992039
PAW double counting = 118643.15519198 -115379.67911998
entropy T*S EENTRO = 0.02595368
eigenvalues EBANDS = -6035.26643373
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.25414342 eV
energy without entropy = -1765.28009710 energy(sigma->0) = -1765.26279465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.5982610E-02 (-0.1408246E-03)
number of electron 1184.0000293 magnetization
augmentation part -7.6180823 magnetization
Broyden mixing:
rms(total) = 0.66113E-02 rms(broyden)= 0.66092E-02
rms(prec ) = 0.79246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
4.0315 2.4459 2.4459 1.4022 1.4022 0.9965 0.9965 1.0509 1.0509 0.9969
0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83250.82424221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.38165211
PAW double counting = 118633.37542602 -115369.91610964
entropy T*S EENTRO = 0.02596727
eigenvalues EBANDS = -6023.24865941
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26012603 eV
energy without entropy = -1765.28609330 energy(sigma->0) = -1765.26878179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3780256E-02 (-0.2375238E-03)
number of electron 1184.0000293 magnetization
augmentation part -7.6185406 magnetization
Broyden mixing:
rms(total) = 0.71606E-02 rms(broyden)= 0.71544E-02
rms(prec ) = 0.77211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
4.1400 2.5560 2.5560 1.2559 1.2559 0.9613 0.9613 1.0813 1.0813 0.9924
0.9924 0.8714 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83258.51316727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.42150103
PAW double counting = 118671.47865905 -115408.02165399
entropy T*S EENTRO = 0.02597158
eigenvalues EBANDS = -6015.60105652
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26390629 eV
energy without entropy = -1765.28987787 energy(sigma->0) = -1765.27256348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.5473140E-03 (-0.7357987E-04)
number of electron 1184.0000293 magnetization
augmentation part -7.6181788 magnetization
Broyden mixing:
rms(total) = 0.64047E-02 rms(broyden)= 0.64032E-02
rms(prec ) = 0.68824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
5.0432 2.7583 2.4556 1.0050 1.0050 1.3836 1.3836 0.9586 0.9586 1.0319
1.0319 0.9135 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83259.38353462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.41358403
PAW double counting = 118669.16777145 -115405.71122760
entropy T*S EENTRO = 0.02597212
eigenvalues EBANDS = -6014.72285882
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26445360 eV
energy without entropy = -1765.29042573 energy(sigma->0) = -1765.27311098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.8405823E-03 (-0.5561933E-04)
number of electron 1184.0000293 magnetization
augmentation part -7.6172961 magnetization
Broyden mixing:
rms(total) = 0.30282E-02 rms(broyden)= 0.30242E-02
rms(prec ) = 0.34131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
6.1392 2.9045 2.4402 1.6407 1.6407 0.9150 0.9150 0.9973 0.9973 1.0023
1.0023 0.9419 0.9419 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83261.30663504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.40618236
PAW double counting = 118665.41997371 -115401.95916158
entropy T*S EENTRO = 0.02597214
eigenvalues EBANDS = -6012.79746561
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26529418 eV
energy without entropy = -1765.29126633 energy(sigma->0) = -1765.27395156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1067654E-02 (-0.2135534E-04)
number of electron 1184.0000293 magnetization
augmentation part -7.6167656 magnetization
Broyden mixing:
rms(total) = 0.24227E-02 rms(broyden)= 0.24213E-02
rms(prec ) = 0.26530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
6.5392 2.9630 2.3408 2.0771 0.9332 0.9332 0.9666 0.9666 1.2878 1.0124
1.0124 1.1164 1.1164 0.8643 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83262.75996374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39595827
PAW double counting = 118673.32800110 -115409.86127717
entropy T*S EENTRO = 0.02597281
eigenvalues EBANDS = -6011.34089293
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26636184 eV
energy without entropy = -1765.29233465 energy(sigma->0) = -1765.27501944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.4297366E-03 (-0.7345836E-05)
number of electron 1184.0000293 magnetization
augmentation part -7.6174116 magnetization
Broyden mixing:
rms(total) = 0.17058E-02 rms(broyden)= 0.17052E-02
rms(prec ) = 0.18889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
7.0812 3.0163 2.2847 2.2847 0.9891 0.9891 1.3396 1.3396 0.9430 0.9430
1.0178 1.0178 1.0076 0.8659 0.8659 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83263.20417822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39377938
PAW double counting = 118679.40838359 -115415.93934637
entropy T*S EENTRO = 0.02597341
eigenvalues EBANDS = -6010.89724319
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26679157 eV
energy without entropy = -1765.29276498 energy(sigma->0) = -1765.27544938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.3318681E-03 (-0.8218227E-05)
number of electron 1184.0000293 magnetization
augmentation part -7.6183735 magnetization
Broyden mixing:
rms(total) = 0.11840E-02 rms(broyden)= 0.11828E-02
rms(prec ) = 0.13273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
7.2164 3.0398 2.4019 2.3582 1.4182 1.4182 0.9472 0.9472 0.9474 0.9474
1.0363 1.0363 0.9518 0.9518 0.8572 0.8572 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83263.59623222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39774689
PAW double counting = 118685.16723124 -115421.69938164
entropy T*S EENTRO = 0.02597391
eigenvalues EBANDS = -6010.50830146
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26712344 eV
energy without entropy = -1765.29309735 energy(sigma->0) = -1765.27578141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.2490307E-03 (-0.7284571E-06)
number of electron 1184.0000293 magnetization
augmentation part -7.6184269 magnetization
Broyden mixing:
rms(total) = 0.93962E-03 rms(broyden)= 0.93956E-03
rms(prec ) = 0.10479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
7.6078 3.3301 2.6282 2.3488 1.6726 1.6726 0.9630 0.9630 0.9576 0.9576
1.0528 1.0528 0.9006 0.9006 0.9246 0.8971 0.8971 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83263.79656629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39821597
PAW double counting = 118685.89831799 -115422.43065219
entropy T*S EENTRO = 0.02597396
eigenvalues EBANDS = -6010.30850175
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26737247 eV
energy without entropy = -1765.29334643 energy(sigma->0) = -1765.27603046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.3157610E-03 (-0.2912498E-05)
number of electron 1184.0000293 magnetization
augmentation part -7.6185251 magnetization
Broyden mixing:
rms(total) = 0.57169E-03 rms(broyden)= 0.57102E-03
rms(prec ) = 0.62870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
7.6743 3.4434 2.6188 2.2942 1.6659 1.6659 0.9618 0.9618 0.9827 0.9827
1.0313 1.0313 0.8531 0.8531 0.9379 0.9379 0.9343 0.9343 0.7469 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83264.06683571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39950014
PAW double counting = 118684.37889981 -115420.91242673
entropy T*S EENTRO = 0.02597392
eigenvalues EBANDS = -6010.03863950
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26768823 eV
energy without entropy = -1765.29366215 energy(sigma->0) = -1765.27634621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4206752E-04 (-0.7249682E-06)
number of electron 1184.0000293 magnetization
augmentation part -7.6185838 magnetization
Broyden mixing:
rms(total) = 0.54095E-03 rms(broyden)= 0.54083E-03
rms(prec ) = 0.58897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
7.7808 3.6845 2.6239 2.1124 2.1124 1.1924 1.1924 0.9553 0.9553 1.4855
0.9430 0.9430 1.0223 1.0223 0.9213 0.9213 0.8956 0.8956 0.9237 0.9237
0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83264.05023063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39862806
PAW double counting = 118684.22470875 -115420.75829421
entropy T*S EENTRO = 0.02597393
eigenvalues EBANDS = -6010.05435603
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26773030 eV
energy without entropy = -1765.29370423 energy(sigma->0) = -1765.27638828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.7720647E-04 (-0.6412635E-06)
number of electron 1184.0000293 magnetization
augmentation part -7.6185317 magnetization
Broyden mixing:
rms(total) = 0.40103E-03 rms(broyden)= 0.40089E-03
rms(prec ) = 0.43563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
8.0863 4.5042 2.7813 2.3906 1.9930 0.9609 0.9609 1.3804 1.3804 1.1268
1.1268 1.0358 1.0358 0.9388 0.9388 0.9121 0.9121 1.0503 0.9255 0.9255
0.7848 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83264.06269776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39790779
PAW double counting = 118683.12104962 -115419.65473981
entropy T*S EENTRO = 0.02597388
eigenvalues EBANDS = -6010.04114106
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26780751 eV
energy without entropy = -1765.29378139 energy(sigma->0) = -1765.27646547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.5610405E-04 (-0.5710711E-06)
number of electron 1184.0000293 magnetization
augmentation part -7.6185254 magnetization
Broyden mixing:
rms(total) = 0.39880E-03 rms(broyden)= 0.39867E-03
rms(prec ) = 0.41994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
8.2072 4.6145 2.8193 2.4441 1.9331 1.5317 1.5317 0.9626 0.9626 1.0590
1.0590 1.0502 1.0502 0.9650 0.9650 0.8911 0.8911 0.9775 0.9177 0.9177
0.8442 0.8442 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83264.08735636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39775322
PAW double counting = 118681.96252780 -115418.49603128
entropy T*S EENTRO = 0.02597387
eigenvalues EBANDS = -6010.01657070
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26786361 eV
energy without entropy = -1765.29383748 energy(sigma->0) = -1765.27652157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.7475770E-05 (-0.1908770E-06)
number of electron 1184.0000293 magnetization
augmentation part -7.6185254 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39270.34342051
-Hartree energ DENC = -83264.09594372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.39745552
PAW double counting = 118681.27919069 -115417.81264816
entropy T*S EENTRO = 0.02597387
eigenvalues EBANDS = -6010.00773912
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1765.26787109 eV
energy without entropy = -1765.29384496 energy(sigma->0) = -1765.27652904
--------------------------------------------------------------------------------------------------------
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 -87.5607 2 -87.5453 3 -87.5674 4 -87.5492 5 -87.7561
6 -87.9537 7 -87.6405 8 -87.9534 9 -87.5519 10 -87.4567
11 -87.5537 12 -87.4779 13 -87.5412 14 -87.5738 15 -87.5539
16 -87.5755 17 -87.5659 18 -87.5590 19 -87.5640 20 -87.5657
21 -87.8293 22 -87.9556 23 -87.8275 24 -87.9555 25 -87.5529
26 -87.5648 27 -87.5524 28 -87.4858 29 -87.5497 30 -87.5761
31 -87.5493 32 -87.5777 33 -87.5642 34 -87.5498 35 -87.5635
36 -87.5503 37 -87.9131 38 -87.9536 39 -87.9018 40 -87.9539
41 -87.5533 42 -87.4884 43 -87.5531 44 -87.4890 45 -87.5289
46 -87.5760 47 -87.5201 48 -87.5763 49 -87.5616 50 -87.5442
51 -87.5674 52 -87.5540 53 -87.7055 54 -87.9555 55 -87.6893
56 -87.9557 57 -87.5530 58 -87.4282 59 -87.5552 60 -87.5019
61 -87.5387 62 -87.5741 63 -87.5503 64 -87.5768 65 -87.5716
66 -87.5723 67 -87.5640 68 -87.5640 69 -87.7851 70 -87.9586
71 -87.7004 72 -87.9590 73 -87.5554 74 -87.5218 75 -87.5542
76 -87.4698 77 -87.5742 78 -87.5796 79 -87.5532 80 -87.5789
81 -87.5646 82 -87.5557 83 -87.5643 84 -87.5466 85 -87.9237
86 -87.9552 87 -87.9136 88 -87.9571 89 -87.5541 90 -87.4956
91 -87.5545 92 -87.4320 93 -87.5282 94 -87.5772 95 -87.5365
96 -87.5770 97 -87.5687 98 -87.5564 99 -87.5701 100 -87.5515
101 -87.9107 102 -87.9580 103 -87.9597 104 -87.9559 105 -87.5557
106 -87.5240 107 -87.5560 108 -87.5180 109 -87.5525 110 -87.5778
111 -87.5689 112 -87.5771 113 -87.5806 114 -87.5876 115 -87.5639
116 -87.5703 117 -87.8432 118 -87.9625 119 -87.8137 120 -87.9590
121 -87.5590 122 -87.4786 123 -87.5543 124 -87.5219 125 -87.5990
126 -87.5847 127 -87.5455 128 -87.5801 129 -87.5651 130 -87.5529
131 -87.5648 132 -87.5487 133 -87.9199 134 -87.9568 135 -87.9234
136 -87.9573 137 -87.5551 138 -87.5067 139 -87.5547 140 -87.4767
141 -87.5201 142 -87.5771 143 -87.5377 144 -87.5773 145 -87.5633
146 -87.5515 147 -87.5623 148 -87.5521 149 -87.8353 150 -87.9560
151 -87.8625 152 -87.9537 153 -87.5539 154 -87.4821 155 -87.5527
156 -87.4763 157 -87.5574 158 -87.5757 159 -87.5439 160 -87.5761
161 -87.5657 162 -87.5606 163 -87.5661 164 -87.5574 165 -87.8728
166 -87.9581 167 -87.8853 168 -87.9550 169 -87.5542 170 -87.5065
171 -87.5534 172 -87.4897 173 -87.5535 174 -87.5767 175 -87.5567
176 -87.5750 177 -87.5642 178 -87.5530 179 -87.5644 180 -87.5569
181 -87.8981 182 -87.9555 183 -87.9009 184 -87.9549 185 -87.5542
186 -87.5028 187 -87.5534 188 -87.5127 189 -87.5367 190 -87.5770
191 -87.5212 192 -87.5777 193 -89.2629 194 -74.7628 195 -74.7602
196 -74.7666 197 -74.7657 198 -74.7602 199 -74.7671 200 -74.7672
201 -74.7652 202 -74.7721 203 -74.7736 204 -74.7627 205 -74.7747
206 -74.6445 207 -74.1025 208 -74.5439 209 -74.6898 210 -74.7329
211 -74.6904 212 -74.6566 213 -74.1705 214 -74.5699 215 -74.7195
216 -74.7534 217 -74.6881 218 -74.7726 219 -74.7657 220 -74.7809
221 -74.7735 222 -74.7675 223 -74.7763 224 -74.7675 225 -74.7607
226 -74.7725 227 -74.7652 228 -74.7640 229 -74.7682 230 -74.7450
231 -75.0680 232 -74.1404 233 -74.7446 234 -74.7286 235 -74.7446
236 -74.7192 237 -74.6524 238 -74.6824 239 -74.7213 240 -74.6768
241 -74.7140 242 -76.5125 243 -75.3745 244 -75.0945 245 -73.3230
246 -38.1576 247 -38.1460 248 -38.1680 249 -38.1497 250 -38.1555
251 -38.1555 252 -38.1510 253 -38.1504 254 -38.1586 255 -38.1555
256 -38.1504 257 -38.1622 258 -38.1141 259 -37.8284 260 -38.0537
261 -38.0557 262 -38.0198 263 -38.0328 264 -37.7540 265 -38.0429
266 -38.0954 267 -37.9767 268 -35.1726 269 -35.1789 270 -38.1490
271 -38.1529 272 -38.1576 273 -38.1577 274 -38.1495 275 -38.1675
276 -38.1552 277 -38.1485 278 -38.1636 279 -38.1514 280 -38.1541
281 -38.1600 282 -38.0274 283 -38.9185 284 -38.0359 285 -38.1294
286 -38.1004 287 -38.1172 288 -38.1038 289 -38.1128 290 -36.4425
291 -38.1101 292 -37.9886 293 -38.0777 294 -36.9402 295 -36.9935
296 -36.2538 297 -36.3381 298 -36.4810 299 -36.4111 300 -36.5586
301 -36.5347 302 -36.5033 303 -36.2328 304 -35.1955 305 -35.3255
306 -35.2899 307 -36.5158 308 -36.3289 309 -35.8874 310 -35.9390
311 -35.6389 312 -37.7076 313 -38.0772 314 -53.7970 315 -51.9215
316 -53.6857 317 -52.1501 318 -52.9135 319 -51.7364 320 -54.1795
321 -52.2801
E-fermi : 1.6743 XC(G=0): -6.6343 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4669 2.00000
2 -20.6777 2.00000
3 -20.3164 2.00000
4 -19.4496 2.00000
5 -19.4445 2.00000
6 -19.4222 2.00000
7 -19.4164 2.00000
8 -19.4124 2.00000
9 -19.3801 2.00000
10 -19.3046 2.00000
11 -19.3044 2.00000
12 -19.2839 2.00000
13 -19.2836 2.00000
14 -19.2782 2.00000
15 -19.2781 2.00000
16 -19.2685 2.00000
17 -19.2594 2.00000
18 -19.2342 2.00000
19 -19.2307 2.00000
20 -19.0749 2.00000
21 -18.9643 2.00000
22 -18.9631 2.00000
23 -18.9604 2.00000
24 -18.9595 2.00000
25 -18.9554 2.00000
26 -18.9538 2.00000
27 -18.9225 2.00000
28 -18.9047 2.00000
29 -18.9025 2.00000
30 -18.8837 2.00000
31 -18.8256 2.00000
32 -18.7873 2.00000
33 -18.6635 2.00000
34 -18.6627 2.00000
35 -18.6578 2.00000
36 -18.6575 2.00000
37 -18.6335 2.00000
38 -18.6331 2.00000
39 -18.5962 2.00000
40 -18.5846 2.00000
41 -18.5745 2.00000
42 -18.5681 2.00000
43 -18.5513 2.00000
44 -18.5495 2.00000
45 -18.5439 2.00000
46 -18.5057 2.00000
47 -18.4615 2.00000
48 -18.4322 2.00000
49 -18.3608 2.00000
50 -18.3145 2.00000
51 -17.7862 2.00000
52 -17.7034 2.00000
53 -13.5517 2.00000
54 -13.3142 2.00000
55 -13.1023 2.00000
56 -11.8630 2.00000
57 -10.4684 2.00000
58 -10.1531 2.00000
59 -10.0069 2.00000
60 -9.9363 2.00000
61 -9.8149 2.00000
62 -9.6849 2.00000
63 -9.6818 2.00000
64 -9.6262 2.00000
65 -9.6245 2.00000
66 -9.3723 2.00000
67 -9.3699 2.00000
68 -9.3434 2.00000
69 -9.2987 2.00000
70 -9.2959 2.00000
71 -9.1869 2.00000
72 -9.1862 2.00000
73 -9.1837 2.00000
74 -9.1807 2.00000
75 -8.9779 2.00000
76 -8.9425 2.00000
77 -8.9033 2.00000
78 -8.8992 2.00000
79 -8.8934 2.00000
80 -8.8905 2.00000
81 -8.8722 2.00000
82 -8.8437 2.00000
83 -8.8270 2.00000
84 -8.7929 2.00000
85 -8.6148 2.00000
86 -8.5369 2.00000
87 -8.5306 2.00000
88 -8.5280 2.00000
89 -8.5165 2.00000
90 -8.5094 2.00000
91 -8.4021 2.00000
92 -8.3712 2.00000
93 -8.3146 2.00000
94 -8.3123 2.00000
95 -8.2801 2.00000
96 -8.2415 2.00000
97 -8.1933 2.00000
98 -8.1876 2.00000
99 -8.1797 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 517.66239 517.66239 517.66239
Ewald 58117.19869-77856.75531 59009.35000 -130.94606 -71.06070 -637.46698
Hartree 71754.88294-59295.24517 70804.47130 -106.22389 -128.87369 -508.53179
E(xc) -4349.59228 -4355.63395 -4343.78120 -0.04222 0.36266 -0.80247
Local ************122147.79859************ 236.88140 218.78163 1125.32214
n-local 5876.27247 5866.79987 5892.12883 -0.35870 1.78227 2.19920
augment -768.56752 -744.26118 -767.35227 0.22856 -1.38449 1.26893
Kinetic 13565.28278 13694.62082 13285.88917 2.59273 -18.87751 21.70260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.6335694 -25.0139508 -77.0915869 2.1318210 0.7301721 3.6916283
in kB 3.0236965 -5.5476738 -17.0976180 0.4728021 0.1619399 0.8187411
external PRESSURE = -6.5405317 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.841E+03 -.392E+02 -.517E+02 -.142E-12 0.387E-11 -.242E-12 -.840E+03 0.389E+02 0.516E+02 0.109E-02 -.842E-03 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.32486 10.49814 4.43774 0.008438 -0.011769 -0.002133
15.32486 12.43160 3.07058 -0.002574 -0.000082 0.007483
1.79060 10.49814 5.80491 0.009190 -0.015385 -0.012887
1.79060 12.43160 1.70341 -0.009617 0.016400 0.013985
15.34460 18.25792 4.39436 -0.009787 0.002963 -0.000838
15.35300 4.64386 3.07931 -0.000999 -0.007527 0.000575
1.81308 18.30237 5.75132 -0.003463 -0.008235 0.001269
1.81871 4.64393 1.69215 -0.001200 0.006176 0.005732
15.32605 6.62341 4.42204 0.007005 -0.003210 0.000700
15.31793 16.28767 3.06781 -0.004585 -0.012527 -0.001523
1.79215 6.62561 5.81540 0.005731 -0.003123 0.010850
1.78375 16.29484 1.68071 0.000231 -0.005945 -0.000861
15.32486 14.36507 4.43774 0.001543 -0.066313 0.012375
15.32486 8.56467 3.07058 -0.004012 0.012837 -0.028475
1.79060 14.36507 5.80491 0.027135 0.137310 0.020862
1.79060 8.56467 1.70341 -0.001044 0.013866 0.027774
15.32486 10.49814 9.90641 0.005773 -0.015364 0.006676
15.32486 12.43160 8.53925 0.003862 0.010910 0.001785
1.79060 10.49814 11.27358 0.002567 -0.012700 -0.005552
1.79060 12.43160 7.17208 -0.007483 0.027478 0.010131
15.38388 18.27691 9.89591 -0.004582 0.019444 0.000174
15.35715 4.64601 8.54641 -0.007756 0.006502 -0.000357
1.83036 18.24885 11.30271 -0.012113 0.067825 0.023685
1.82253 4.64718 7.15927 -0.003732 -0.003056 -0.003964
15.32543 6.62327 9.89157 0.004345 0.008483 0.003290
7.58874 16.37090 8.56855 -0.003827 0.020115 0.001872
1.79093 6.62399 11.28593 -0.002190 0.004172 -0.001362
1.79856 16.33662 7.14324 0.005175 0.004423 0.003967
15.32486 14.36507 9.90641 0.015377 0.019413 -0.013995
15.32486 8.56467 8.53925 -0.003588 0.010467 -0.028510
1.79060 14.36507 11.27358 0.003259 -0.071745 -0.014477
1.79060 8.56467 7.17208 -0.005013 0.013929 0.021985
15.32486 10.49814 15.37508 0.001365 -0.009783 0.007603
15.32486 12.43160 14.00792 -0.001308 0.018567 -0.006775
1.79060 10.49814 0.33624 0.008560 -0.010986 -0.014902
1.79060 12.43160 12.64075 0.001357 0.002425 -0.005636
15.35225 18.27253 15.36266 0.003207 0.013174 -0.015344
15.35638 4.64654 14.01593 0.001014 0.002651 0.000752
1.81137 18.27602 0.34705 -0.006110 -0.010374 -0.014091
1.82252 4.64577 12.62891 -0.004310 0.020516 0.002181
15.32585 6.62355 15.36199 0.000655 0.009691 0.002213
7.60937 16.29552 14.04149 0.001432 -0.002569 -0.010566
1.79126 6.62388 0.34989 0.004948 -0.000836 0.000463
1.79282 16.28712 12.64422 0.011064 -0.003957 -0.007918
15.32486 14.36507 15.37508 -0.008858 -0.097183 0.057458
15.32486 8.56467 14.00792 -0.000367 0.007376 -0.020225
1.79060 14.36507 0.33624 -0.016141 -0.096721 -0.103824
1.79060 8.56467 12.64075 -0.001627 0.009223 0.018776
3.72407 10.49814 4.43774 0.010907 -0.015450 -0.006984
3.72407 12.43160 3.07058 0.001680 0.004189 0.011698
5.65753 10.49814 5.80491 0.006849 -0.017018 -0.006650
5.65753 12.43160 1.70341 -0.000821 0.009067 0.011245
3.74042 18.24401 4.36681 -0.013135 -0.018636 0.008133
3.75218 4.64399 3.07928 -0.001236 -0.006204 -0.000332
5.64273 18.28926 5.77677 -0.001269 0.014656 0.029099
5.68554 4.64410 1.69208 -0.002037 0.008482 0.006535
3.72547 6.62340 4.42213 0.004210 -0.002897 -0.000138
3.72093 16.27792 3.05098 -0.010985 -0.002449 0.014652
5.65911 6.62559 5.81546 0.005709 -0.000851 0.010579
5.66407 16.29724 1.68464 0.001275 0.005961 0.001123
3.72407 14.36507 4.43774 -0.002246 -0.066161 -0.010818
3.72407 8.56467 3.07058 -0.004178 0.011374 -0.027111
5.65753 14.36507 5.80491 0.029038 0.084128 0.041760
5.65753 8.56467 1.70341 -0.000778 0.014636 0.028803
3.72407 10.49814 9.90641 0.005267 -0.013188 0.017510
3.72407 12.43160 8.53925 0.007427 0.019235 -0.017232
5.65753 10.49814 11.27358 -0.000366 -0.013508 0.000300
5.65753 12.43160 7.17208 -0.006636 0.019441 -0.005329
3.78737 18.25536 9.95811 -0.026459 -0.167802 0.210188
3.75634 4.64703 8.54666 -0.008644 0.007578 -0.003865
5.68990 18.21777 11.37249 0.031938 -0.093045 0.017625
5.68917 4.64765 7.15914 -0.005279 0.000628 -0.001569
3.72476 6.62375 9.89249 0.003716 0.010490 0.003278
3.73027 16.32088 8.54741 0.003079 0.027257 -0.031378
5.65856 6.62370 11.28604 -0.004774 0.005074 -0.000970
5.66498 16.32533 7.15154 0.015358 -0.002031 0.013757
3.72407 14.36507 9.90641 0.006818 0.135607 -0.014749
3.72407 8.56467 8.53925 -0.002305 0.013256 -0.033196
5.65753 14.36507 11.27358 0.014609 -0.094528 0.007207
5.65753 8.56467 7.17208 -0.004805 0.013028 0.019009
3.72407 10.49814 15.37508 0.001678 -0.008640 0.009860
3.72407 12.43160 14.00792 0.004507 0.009692 -0.005476
5.65753 10.49814 0.33624 0.010235 -0.011891 -0.016056
5.65753 12.43160 12.64075 0.001724 -0.007485 -0.019066
3.74940 18.27256 15.38182 -0.005925 0.001974 -0.021114
3.75556 4.64709 14.01612 -0.000268 0.002434 0.000762
5.69180 18.27867 0.34911 -0.007404 -0.017694 -0.014739
5.68940 4.64545 12.62892 -0.004343 0.022342 0.004840
3.72505 6.62376 15.36280 0.001221 0.010173 -0.003172
3.72304 16.29655 14.03690 0.007086 -0.015574 0.013366
5.65854 6.62393 0.34988 0.004773 -0.000498 0.000826
5.67158 16.26017 12.68010 -0.039780 0.009170 0.007525
3.72407 14.36507 15.37508 -0.034980 -0.088979 0.123516
3.72407 8.56467 14.00792 -0.000299 0.006102 -0.020625
5.65753 14.36507 0.33624 0.042905 -0.068699 -0.080782
5.65753 8.56467 12.64075 0.000457 0.005420 0.015935
7.59100 10.49814 4.43774 0.010544 -0.011939 0.005335
7.59100 12.43160 3.07058 -0.000852 0.016243 -0.014761
9.52446 10.49814 5.80491 0.006621 -0.015721 -0.012051
9.52446 12.43160 1.70341 0.013759 0.014698 0.014167
7.60237 18.28976 4.42609 -0.016961 -0.000286 0.003588
7.61915 4.64438 3.07871 -0.002338 -0.005213 -0.001939
9.56716 18.25689 5.76415 -0.081975 -0.157422 -0.094070
9.55268 4.64411 1.69203 -0.000844 0.007846 0.007145
7.59219 6.62341 4.42204 0.007145 -0.001609 0.003358
7.59279 16.30589 3.08607 0.012067 0.001035 0.002742
9.52601 6.62561 5.81540 0.005440 0.000263 0.008584
9.52448 16.29937 1.68929 0.001164 -0.002732 -0.000636
7.59100 14.36507 4.43774 0.003679 -0.032552 0.019627
7.59100 8.56467 3.07058 -0.004862 0.014074 -0.033334
9.52446 14.36507 5.80491 -0.018834 0.063570 0.019026
9.52446 8.56467 1.70341 -0.000333 0.014076 0.028446
7.59100 10.49814 9.90641 0.006666 -0.010570 0.035360
7.59100 12.43160 8.53925 -0.002235 0.043659 -0.054506
9.52446 10.49814 11.27358 0.005581 -0.011021 -0.004915
9.52446 12.43160 7.17208 0.005214 0.016815 0.004978
7.60522 18.34342 9.99111 -0.078372 0.539810 -0.156330
7.62327 4.64693 8.54561 -0.008626 0.009937 -0.004106
9.57473 18.26423 11.31722 -0.035139 -0.068032 -0.016970
9.55681 4.64793 7.15942 -0.003850 -0.002194 -0.002858
7.59157 6.62327 9.89157 0.003852 0.014573 0.010907
15.33664 16.30470 8.54556 -0.002978 0.001826 -0.000782
9.52479 6.62399 11.28593 -0.000420 0.003904 -0.002165
9.51769 16.31565 7.16280 -0.011371 -0.001439 0.016208
7.59100 14.36507 9.90641 0.013378 0.332660 -0.039158
7.59100 8.56467 8.53925 -0.003061 0.015101 -0.042773
9.52446 14.36507 11.27358 -0.003053 -0.080527 -0.019328
9.52446 8.56467 7.17208 -0.003572 0.013410 0.022183
7.59100 10.49814 15.37508 0.000741 -0.008671 0.010251
7.59100 12.43160 14.00792 0.006355 0.016840 -0.011203
9.52446 10.49814 0.33624 0.009320 -0.011669 -0.016054
9.52446 12.43160 12.64075 0.004408 -0.001165 -0.007821
7.62706 18.27806 15.37461 -0.003297 -0.009331 -0.000358
7.62242 4.64687 14.01580 0.000952 0.004648 -0.000775
9.55999 18.27725 0.34925 -0.006615 -0.015381 -0.016177
9.55642 4.64601 12.62913 -0.004204 0.023495 0.004935
7.59199 6.62355 15.36199 0.000378 0.011363 0.003826
15.32420 16.29624 14.02354 0.001329 0.000260 -0.008071
9.52512 6.62388 0.34989 0.004747 -0.000297 -0.001392
9.53388 16.28667 12.64148 0.029329 0.005971 -0.000231
7.59100 14.36507 15.37508 0.047465 -0.128087 0.135692
7.59100 8.56467 14.00792 0.000398 0.008212 -0.022272
9.52446 14.36507 0.33624 -0.018994 -0.070918 -0.050894
9.52446 8.56467 12.64075 -0.003929 0.008444 0.018563
11.45793 10.49814 4.43774 0.014126 -0.012141 0.000112
11.45793 12.43160 3.07058 -0.011525 -0.006012 0.005218
13.39139 10.49814 5.80491 0.007823 -0.018468 -0.004497
13.39139 12.43160 1.70341 0.005438 0.017459 0.014887
11.49951 18.24288 4.39463 0.006427 0.015014 0.016045
11.48610 4.64416 3.07899 -0.000705 -0.007506 0.000506
13.42520 18.26764 5.79903 0.009288 0.018377 0.019798
13.41965 4.64396 1.69205 -0.000840 0.006643 0.006206
11.45933 6.62340 4.42213 0.005450 -0.002201 0.001149
11.46978 16.28158 3.05864 -0.015836 0.001135 0.010230
13.39297 6.62559 5.81546 0.006195 -0.003584 0.012805
13.39683 16.29237 1.67560 0.004688 0.008290 0.002441
11.45793 14.36507 4.43774 0.025041 -0.062892 0.017096
11.45793 8.56467 3.07058 -0.005688 0.012430 -0.029969
13.39139 14.36507 5.80491 0.010274 -0.016338 -0.017169
13.39139 8.56467 1.70341 0.000360 0.015158 0.028638
11.45793 10.49814 9.90641 0.003453 -0.017347 0.006553
11.45793 12.43160 8.53925 0.004103 0.008627 0.001546
13.39139 10.49814 11.27358 -0.000406 -0.010579 -0.013212
13.39139 12.43160 7.17208 -0.005783 0.012026 -0.004981
11.49699 18.26433 9.91147 -0.013388 -0.013518 0.034737
11.49052 4.64685 8.54686 -0.007739 0.007966 -0.003386
13.44213 18.27883 11.27916 0.003607 0.013431 -0.006250
13.42333 4.64711 7.15913 -0.003237 -0.003867 -0.004299
11.45862 6.62375 9.89249 0.003237 0.008044 0.001290
11.46004 16.30108 8.54971 0.009691 -0.000899 -0.008945
13.39242 6.62370 11.28604 -0.003759 0.005626 -0.002932
13.39657 16.30284 7.15967 0.000051 -0.009724 -0.007262
11.45793 14.36507 9.90641 -0.005358 -0.025044 0.010392
11.45793 8.56467 8.53925 -0.001376 0.011514 -0.028376
13.39139 14.36507 11.27358 0.006549 -0.027716 -0.036455
13.39139 8.56467 7.17208 -0.004878 0.013561 0.018895
11.45793 10.49814 15.37508 0.002087 -0.009546 0.007799
11.45793 12.43160 14.00792 -0.007229 0.011077 -0.002804
13.39139 10.49814 0.33624 0.007087 -0.012290 -0.015067
13.39139 12.43160 12.64075 0.003830 0.006028 0.005991
11.49365 18.27354 15.36694 0.005275 -0.010797 -0.006510
11.48950 4.64710 14.01624 0.000052 0.003913 -0.000139
13.42163 18.27158 0.34201 -0.011065 -0.000159 -0.011550
13.42328 4.64528 12.62904 -0.003768 0.020720 0.003633
11.45891 6.62376 15.36280 0.000964 0.010169 -0.003086
11.46775 16.29858 14.02298 -0.004755 -0.019733 0.000875
13.39240 6.62393 0.34988 0.004773 -0.000828 0.001541
13.39825 16.30317 12.62496 -0.008120 -0.000384 0.012919
11.45793 14.36507 15.37508 0.035773 -0.056366 0.057215
11.45793 8.56467 14.00792 0.000320 0.005740 -0.019697
13.39139 14.36507 0.33624 0.006018 -0.130144 -0.131210
13.39139 8.56467 12.64075 -0.000932 0.008745 0.021810
7.45548 21.60797 9.15538 4.060946 -5.925437 -1.740383
15.43395 3.34070 4.15888 -0.000538 -0.004284 0.005400
1.89959 3.34122 0.61210 0.001568 -0.002210 0.000947
15.43637 3.34115 9.62465 0.001163 -0.001504 -0.002445
1.90040 3.34363 6.07961 0.003380 -0.004122 -0.000973
15.43469 3.34216 15.09450 0.003012 -0.002610 -0.001321
1.90233 3.34252 11.54910 0.000569 -0.001769 0.001872
3.83332 3.34061 4.15881 0.000007 -0.005812 0.006374
5.76618 3.34119 0.61207 0.002008 -0.003770 0.000452
3.83579 3.34256 9.62536 0.003054 -0.002084 -0.001846
5.76668 3.34415 6.07927 0.002598 -0.009891 -0.001995
3.83375 3.34241 15.09455 0.004169 -0.002513 -0.001502
5.76885 3.34147 11.54952 0.000432 -0.004225 0.000299
15.41600 19.56255 3.31375 -0.002699 0.002391 0.005448
1.87816 19.69885 6.64325 0.013274 0.009313 0.009484
0.04150 19.58539 8.83970 -0.006996 -0.014927 -0.003101
1.89332 19.55666 12.38636 0.008265 -0.041003 -0.015457
15.43028 19.57832 14.28478 -0.010970 -0.015525 0.016219
1.87654 19.58819 1.41199 -0.001129 0.005756 0.010920
3.83654 19.55431 3.28989 -0.000123 0.015671 0.001043
5.62507 19.63055 6.76092 -0.056089 0.055790 -0.060708
3.88525 19.57374 8.93779 0.042071 0.782375 0.050881
5.75061 19.54349 12.43688 0.000751 0.026974 -0.008374
3.81320 19.58046 14.30305 0.008442 -0.021423 0.027056
5.76905 19.58302 1.42354 0.003126 0.014525 0.010371
7.69986 3.34128 4.15882 -0.001269 -0.006419 0.006994
9.63288 3.34105 0.61222 0.001064 -0.004511 0.000110
7.70191 3.34300 9.62525 0.001330 -0.008115 -0.001007
9.63330 3.34428 6.07954 0.002096 -0.008774 -0.001923
7.70029 3.34243 15.09459 0.003566 -0.005381 -0.001023
9.63543 3.34222 11.54954 -0.001182 -0.006925 0.000338
11.56650 3.34069 4.15848 -0.001692 -0.005163 0.005585
13.50005 3.34119 0.61209 0.000708 -0.003139 0.000596
11.56866 3.34145 9.62473 0.000727 -0.004657 -0.001665
13.50021 3.34316 6.07983 0.001832 -0.005081 -0.000899
11.56711 3.34224 15.09441 0.002914 -0.004976 -0.000993
13.50240 3.34146 11.54985 -0.000857 -0.003061 0.001565
7.70110 19.59092 3.34083 0.003066 0.014612 0.005809
9.80213 19.55991 6.80124 0.533572 -0.040144 0.051672
7.54651 19.77698 9.13030 -0.485276 2.585907 0.095923
9.67877 19.54714 12.42332 0.000765 0.073693 0.005217
7.70521 19.58209 14.29649 0.005487 0.019470 0.001120
9.63500 19.58182 1.42727 -0.001685 0.018132 0.008888
11.57299 19.56507 3.33275 -0.008528 0.000801 0.009814
13.52016 19.56881 6.88060 -0.004111 -0.013190 -0.019136
11.55765 19.56328 8.82731 -0.027800 0.029522 -0.042354
13.50959 19.58411 12.36120 -0.010056 -0.006646 0.004673
11.58665 19.57938 14.29519 -0.008327 0.009242 0.000513
13.48769 19.58135 1.41145 -0.004499 0.010589 0.007627
6.08730 22.24260 8.80838 -2.535560 0.617008 -0.508523
8.05364 21.94253 10.55551 0.083226 -2.345667 0.806118
8.49636 21.92255 7.90979 -3.812755 -2.457443 -0.130056
3.87769 22.25315 9.95588 1.960037 -1.688482 -1.993372
6.94253 3.27108 4.81210 -0.000597 0.002849 0.000411
1.14262 3.26962 16.36481 -0.001405 0.001054 0.000778
6.94494 3.27356 10.27883 -0.001275 0.002410 0.001635
1.14267 3.27240 5.42694 -0.001445 0.001655 0.000591
6.94297 3.27174 15.74750 -0.001923 0.001365 0.001535
1.14518 3.27157 10.89602 -0.000907 -0.000066 0.000671
3.07597 3.26951 4.81195 -0.001317 0.002243 0.000817
5.00927 3.27018 16.36457 -0.002072 0.001636 0.000356
3.07865 3.27223 10.27859 -0.001970 0.000321 0.001767
5.00913 3.27383 5.42609 -0.001515 0.002665 0.000181
3.07630 3.27108 15.74721 -0.001816 0.000574 0.001227
5.01195 3.27210 10.89584 -0.001590 0.000988 0.000756
6.94357 19.66165 2.68688 -0.002810 -0.000555 -0.008561
1.36415 19.73982 7.48531 -0.021886 0.011365 0.010111
1.13189 19.61936 13.03810 0.008706 0.013056 -0.013778
6.94512 19.63733 13.64023 -0.009389 -0.000042 -0.005842
1.12186 19.65024 2.07291 0.003064 -0.000609 0.000147
3.06890 19.64706 2.65169 -0.003899 -0.000282 -0.002819
4.95319 19.63768 7.49684 0.032563 -0.078888 -0.039633
4.99334 19.60401 13.09586 -0.018192 0.020310 0.001501
3.05755 19.63098 13.64332 -0.006740 0.018346 -0.012734
5.00784 19.64142 2.08096 -0.001261 -0.002843 -0.001630
2.42517 22.25251 11.35064 -0.490113 -0.167140 0.136645
2.96089 24.64581 10.83086 -0.133278 0.101739 -0.233704
14.67661 3.26911 4.81183 -0.000695 0.001651 0.000849
8.87612 3.27028 16.36457 -0.001449 0.002352 0.000935
14.67937 3.27040 10.27774 -0.000555 0.000076 0.000784
8.87601 3.27501 5.42599 -0.000678 0.002794 0.000734
14.67721 3.27042 15.74697 -0.001177 0.000881 0.001031
8.87867 3.27342 10.89578 -0.000443 0.001874 0.000665
10.80944 3.27043 4.81193 -0.000116 0.002365 0.000326
12.74321 3.26975 16.36468 -0.000978 0.001760 0.001278
10.81213 3.27237 10.27869 -0.000096 0.001642 0.000610
12.74297 3.27297 5.42652 -0.000505 0.001685 0.001016
10.80991 3.27117 15.74731 -0.001251 0.001603 0.001240
12.74563 3.27125 10.89638 -0.000212 0.000697 0.000632
14.65662 19.63827 2.66337 0.000897 0.003404 0.000863
9.15614 20.22934 7.07165 -0.774329 0.337009 0.083692
14.78654 19.66053 8.15582 0.002180 0.000909 0.007990
8.90419 19.63514 13.05391 -0.006366 -0.019711 0.005738
14.67438 19.64838 13.62860 0.005209 0.004517 0.001165
8.87736 19.64998 2.08169 0.000911 -0.003462 -0.005187
10.81231 19.63805 2.68324 -0.000868 0.001166 -0.008502
12.77707 19.63309 7.54590 0.005322 0.002637 -0.000084
4.98235 21.94613 9.58437 -2.940163 1.879579 1.843834
12.75535 19.64575 13.01921 0.005036 -0.003578 -0.006874
10.83250 19.63352 13.62964 0.002521 -0.002652 0.003032
12.73338 19.64424 2.07106 0.006765 0.001427 -0.004657
9.09208 23.51078 10.91865 3.589891 1.554136 -0.782467
7.49442 23.77060 10.71852 -2.361393 2.510060 -0.979888
8.15862 24.02366 13.11492 0.285320 2.459184 0.723458
8.71657 22.49999 13.08367 2.556776 -2.353911 1.289694
7.12824 22.77253 12.90204 -3.928568 -1.453126 1.056576
9.98021 22.71157 8.79286 1.449307 0.606202 1.472081
10.24051 22.26324 7.16753 2.165783 -1.612217 -1.463687
10.17349 24.56547 7.16908 2.514335 1.590463 0.070745
8.67641 24.48037 7.92270 -1.885129 1.862394 1.460486
8.92331 23.99967 6.29812 -1.028319 -0.335063 -1.602853
4.04892 22.01365 11.99699 0.043584 -0.033166 0.379522
3.17034 24.29266 12.54084 -0.149478 0.085779 0.422354
4.58231 24.40423 11.49945 0.406182 0.202153 -0.034742
6.42809 22.73817 6.82246 0.851677 -0.173528 -0.357386
4.86390 22.08794 7.14926 -0.496802 -0.646671 -0.042577
4.74103 24.47897 6.71446 0.003672 0.085793 -0.080038
5.83317 24.78923 8.07170 0.580886 0.589865 0.145762
4.25597 24.12589 8.37220 -0.714348 -0.015718 0.482860
3.78744 20.50374 9.33595 -0.256194 -0.243357 -0.014076
10.82489 19.57207 8.13884 0.050807 -0.014784 0.071729
8.17855 23.15753 11.15589 -0.512466 -0.228637 2.717408
8.03516 23.10761 12.65165 0.685368 1.016807 -2.657786
9.58196 22.71054 7.81799 1.103104 0.339853 0.567370
9.31648 24.01113 7.27104 -0.546137 0.101852 -0.288209
3.45576 22.58799 11.27478 0.761098 -0.370339 -0.200743
3.54917 24.06818 11.54597 0.005737 -0.027984 -0.030837
5.61938 22.75422 7.52631 -0.308016 0.041743 -0.307939
5.08491 24.11506 7.69098 -0.281523 0.623875 -0.348328
-----------------------------------------------------------------------------------
total drift: 0.536154 -0.228205 -0.090983
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1765.2678710882 eV
energy without entropy= -1765.2938449552 energy(sigma->0) = -1765.27652904
--------------------------------------------------------------------------------------------------------
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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 %