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 21:52:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.992 0.369 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.992 0.437 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.117 0.369 0.354- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.117 0.437 0.104- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.993 0.641 0.268- 206 1.70 7 2.36 10 2.38 151 2.38
6 0.994 0.163 0.188- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.118 0.643 0.350- 207 1.66 5 2.36 53 2.37 28 2.41
8 0.119 0.163 0.103- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.992 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.992 0.572 0.187- 13 2.36 156 2.37 5 2.38 12 2.38
11 0.117 0.233 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.117 0.572 0.102- 47 2.35 58 2.37 10 2.38 39 2.39
13 0.992 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.992 0.301 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.117 0.504 0.354- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.117 0.301 0.104- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.992 0.369 0.604- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.992 0.437 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.117 0.369 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.117 0.437 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.996 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.994 0.163 0.521- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.120 0.641 0.689- 209 1.70 69 2.37 21 2.38 44 2.38
24 0.119 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.992 0.232 0.603- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.492 0.575 0.522- 124 2.39 76 2.39 125 2.40 117 2.43
27 0.117 0.233 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.118 0.574 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.992 0.504 0.604- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.992 0.301 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.117 0.504 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.117 0.301 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.992 0.369 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.992 0.437 0.854- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.117 0.369 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.117 0.437 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.994 0.642 0.936- 210 1.69 39 2.38 183 2.38 138 2.39
38 0.994 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.118 0.642 0.021- 211 1.69 85 2.37 37 2.38 12 2.39
40 0.119 0.163 0.770- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.992 0.232 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.493 0.572 0.856- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.117 0.233 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.117 0.572 0.770- 31 2.36 138 2.38 23 2.38 90 2.38
45 0.992 0.504 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.992 0.301 0.854- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.117 0.504 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.117 0.301 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.242 0.369 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.242 0.437 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.367 0.369 0.354- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.367 0.437 0.104- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.243 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.244 0.163 0.188- 200 1.69 56 2.38 8 2.38 57 2.39
55 0.366 0.642 0.352- 213 1.67 53 2.37 101 2.38 76 2.40
56 0.369 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.242 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.242 0.572 0.186- 61 2.36 53 2.37 12 2.37 60 2.38
59 0.367 0.233 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.367 0.572 0.103- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.242 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.242 0.301 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.367 0.504 0.354- 68 2.37 61 2.37 109 2.37 76 2.38
64 0.367 0.301 0.104- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.242 0.369 0.604- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.242 0.437 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.367 0.369 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.367 0.437 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.246 0.641 0.607- 214 1.67 71 2.37 23 2.37 74 2.40
70 0.244 0.163 0.521- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.369 0.640 0.693- 215 1.70 92 2.36 117 2.37 69 2.37
72 0.369 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.242 0.232 0.603- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.242 0.573 0.521- 77 2.38 76 2.39 28 2.39 69 2.40
75 0.367 0.232 0.688- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.367 0.573 0.436- 63 2.38 74 2.39 26 2.39 55 2.40
77 0.242 0.504 0.604- 66 2.37 31 2.37 79 2.37 74 2.38
78 0.242 0.301 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.367 0.504 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.367 0.301 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.242 0.369 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.242 0.437 0.854- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.367 0.369 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.367 0.437 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.244 0.642 0.937- 216 1.70 39 2.37 87 2.38 90 2.39
86 0.244 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.369 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.369 0.163 0.770- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.242 0.232 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.242 0.572 0.855- 93 2.35 92 2.38 44 2.38 85 2.39
91 0.367 0.233 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.368 0.571 0.773- 71 2.36 79 2.36 42 2.37 90 2.38
93 0.242 0.504 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.242 0.301 0.854- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.367 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.367 0.301 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.492 0.369 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.492 0.437 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.617 0.369 0.354- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.617 0.437 0.104- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.493 0.642 0.270- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.494 0.163 0.187- 218 1.69 104 2.38 56 2.38 105 2.39
103 0.620 0.641 0.352- 231 1.68 149 2.37 101 2.38 124 2.39
104 0.619 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.492 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.492 0.573 0.188- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.617 0.233 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.617 0.572 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.492 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.492 0.301 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.617 0.504 0.354- 116 2.37 109 2.37 157 2.37 124 2.38
112 0.617 0.301 0.104- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.492 0.369 0.604- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.492 0.437 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.617 0.369 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.617 0.437 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.493 0.644 0.608- 232 1.67 71 2.37 119 2.38 26 2.43
118 0.494 0.163 0.521- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.620 0.641 0.689- 233 1.70 117 2.38 165 2.38 140 2.38
120 0.619 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.492 0.232 0.603- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.993 0.573 0.521- 29 2.37 172 2.38 28 2.39 21 2.39
123 0.617 0.233 0.688- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.617 0.573 0.436- 111 2.38 170 2.39 26 2.39 103 2.39
125 0.492 0.504 0.604- 114 2.37 79 2.37 127 2.37 26 2.40
126 0.492 0.301 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.617 0.504 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.617 0.301 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.492 0.369 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.492 0.437 0.854- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.617 0.369 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.617 0.437 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.494 0.642 0.937- 234 1.69 135 2.38 87 2.38 42 2.39
134 0.494 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.619 0.642 0.021- 235 1.69 133 2.38 181 2.38 108 2.39
136 0.619 0.163 0.770- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.492 0.232 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.992 0.572 0.855- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.617 0.233 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.618 0.572 0.770- 127 2.36 186 2.38 42 2.38 119 2.38
141 0.492 0.504 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.492 0.301 0.854- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.617 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.617 0.301 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.742 0.369 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.742 0.437 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.867 0.369 0.354- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.867 0.437 0.104- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.745 0.641 0.268- 236 1.70 103 2.37 154 2.38 151 2.38
150 0.744 0.163 0.188- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.869 0.642 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.869 0.163 0.103- 225 1.69 150 2.38 6 2.38 187 2.39
153 0.742 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.743 0.572 0.187- 157 2.36 156 2.37 149 2.38 108 2.38
155 0.867 0.233 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.867 0.572 0.102- 191 2.35 10 2.37 154 2.37 183 2.39
157 0.742 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.742 0.301 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.867 0.504 0.354- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.867 0.301 0.104- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.742 0.369 0.604- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.742 0.437 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.867 0.369 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.867 0.437 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.745 0.641 0.604- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.744 0.163 0.521- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.870 0.642 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.869 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.742 0.232 0.603- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.742 0.572 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.867 0.232 0.688- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.867 0.573 0.436- 159 2.36 170 2.38 122 2.38 151 2.39
173 0.742 0.504 0.604- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.742 0.301 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.867 0.504 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.867 0.301 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.742 0.369 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.742 0.437 0.854- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.867 0.369 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.867 0.437 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.744 0.642 0.936- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.744 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.869 0.642 0.021- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.869 0.163 0.770- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.742 0.232 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.743 0.572 0.855- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.867 0.233 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.867 0.573 0.769- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.742 0.504 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.742 0.301 0.854- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.867 0.504 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.867 0.301 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.463 0.767 0.562- 242 1.45 243 1.49 244 1.65 232 2.14
194 0.999 0.117 0.253- 270 1.00 6 1.69
195 0.124 0.117 0.037- 247 1.00 8 1.69
196 0.999 0.117 0.586- 272 1.00 22 1.69
197 0.124 0.117 0.370- 249 1.00 24 1.69
198 0.999 0.117 0.920- 274 1.00 38 1.69
199 0.124 0.117 0.704- 251 1.00 40 1.69
200 0.249 0.117 0.253- 252 1.00 54 1.69
201 0.374 0.117 0.037- 253 1.00 56 1.69
202 0.249 0.117 0.587- 254 1.00 70 1.69
203 0.374 0.117 0.370- 255 1.00 72 1.69
204 0.249 0.117 0.920- 256 1.00 86 1.69
205 0.374 0.117 0.704- 257 1.00 88 1.69
206 0.998 0.687 0.202- 282 1.00 5 1.70
207 0.122 0.692 0.405- 259 0.99 7 1.66
208 0.004 0.688 0.539- 284 1.00 21 1.69
209 0.124 0.687 0.755- 260 1.00 23 1.70
210 0.999 0.688 0.871- 286 1.00 37 1.69
211 0.123 0.688 0.086- 262 1.01 39 1.69
212 0.249 0.687 0.201- 263 1.00 53 1.70
213 0.366 0.689 0.413- 264 1.00 55 1.67
214 0.253 0.688 0.544- 312 1.01 69 1.67
215 0.374 0.686 0.758- 265 1.01 71 1.70
216 0.248 0.688 0.872- 266 1.00 85 1.70
217 0.374 0.688 0.087- 267 1.01 87 1.69
218 0.499 0.117 0.253- 246 1.00 102 1.69
219 0.624 0.117 0.037- 271 1.00 104 1.69
220 0.499 0.117 0.587- 248 1.00 118 1.69
221 0.624 0.117 0.370- 273 1.00 120 1.69
222 0.499 0.117 0.920- 250 1.00 134 1.69
223 0.624 0.117 0.704- 275 1.00 136 1.69
224 0.749 0.117 0.253- 276 1.00 150 1.69
225 0.874 0.117 0.037- 277 1.00 152 1.69
226 0.749 0.117 0.586- 278 1.00 166 1.69
227 0.874 0.117 0.370- 279 1.00 168 1.69
228 0.749 0.117 0.920- 280 1.00 182 1.69
229 0.874 0.117 0.704- 281 1.00 184 1.69
230 0.499 0.688 0.204- 258 1.00 101 1.70
231 0.633 0.687 0.415- 283 0.94 103 1.68
232 0.490 0.694 0.554- 117 1.67 193 2.14
233 0.627 0.687 0.756- 285 1.00 119 1.70
234 0.500 0.688 0.871- 261 1.01 133 1.69
235 0.624 0.688 0.087- 287 1.00 135 1.69
236 0.749 0.687 0.203- 288 1.00 149 1.70
237 0.876 0.687 0.419- 289 1.00 151 1.69
238 0.749 0.687 0.538- 313 1.00 165 1.69
239 0.875 0.688 0.753- 291 1.00 167 1.70
240 0.750 0.688 0.871- 292 1.01 181 1.69
241 0.873 0.688 0.086- 293 1.00 183 1.69
242 0.377 0.781 0.538- 290 1.01 193 1.45 320 1.45
243 0.503 0.772 0.644- 314 1.28 193 1.49
244 0.530 0.780 0.487- 316 1.24 193 1.65
245 0.257 0.793 0.610- 318 1.41
246 0.450 0.115 0.293- 218 1.00
247 0.075 0.115 0.997- 195 1.00
248 0.450 0.115 0.626- 220 1.00
249 0.075 0.115 0.331- 197 1.00
250 0.450 0.115 0.960- 222 1.00
251 0.075 0.115 0.664- 199 1.00
252 0.200 0.115 0.293- 200 1.00
253 0.325 0.115 0.997- 201 1.00
254 0.200 0.115 0.626- 202 1.00
255 0.325 0.115 0.331- 203 1.00
256 0.200 0.115 0.960- 204 1.00
257 0.325 0.115 0.664- 205 1.00
258 0.450 0.690 0.164- 230 1.00
259 0.089 0.693 0.456- 207 0.99
260 0.075 0.689 0.795- 209 1.00
261 0.450 0.690 0.831- 234 1.01
262 0.074 0.690 0.126- 211 1.01
263 0.200 0.690 0.162- 212 1.00
264 0.321 0.690 0.457- 213 1.00
265 0.324 0.689 0.798- 215 1.01
266 0.199 0.690 0.831- 216 1.00
267 0.325 0.690 0.127- 217 1.01
268 0.159 0.791 0.689- 318 1.08
269 0.194 0.875 0.665- 319 1.08
270 0.950 0.115 0.293- 194 1.00
271 0.575 0.115 0.997- 219 1.00
272 0.950 0.115 0.626- 196 1.00
273 0.575 0.115 0.331- 221 1.00
274 0.950 0.115 0.960- 198 1.00
275 0.575 0.115 0.664- 223 1.00
276 0.700 0.115 0.293- 224 1.00
277 0.825 0.115 0.997- 225 1.00
278 0.700 0.115 0.626- 226 1.00
279 0.825 0.115 0.331- 227 1.00
280 0.700 0.115 0.960- 228 1.00
281 0.825 0.115 0.664- 229 1.00
282 0.949 0.690 0.162- 206 1.00
283 0.591 0.708 0.435- 231 0.94
284 0.957 0.690 0.497- 208 1.00
285 0.577 0.690 0.795- 233 1.00
286 0.950 0.690 0.831- 210 1.00
287 0.575 0.690 0.127- 235 1.00
288 0.700 0.690 0.164- 236 1.00
289 0.827 0.690 0.460- 237 1.00
290 0.340 0.760 0.572- 242 1.01
291 0.826 0.690 0.793- 239 1.00
292 0.701 0.690 0.831- 240 1.01
293 0.824 0.690 0.126- 241 1.00
294 0.577 0.817 0.669- 314 0.91
295 0.488 0.833 0.654- 314 0.93
296 0.525 0.840 0.801- 315 0.97
297 0.543 0.790 0.800- 315 0.92
298 0.455 0.806 0.785- 315 0.90
299 0.625 0.796 0.532- 316 1.01
300 0.632 0.785 0.434- 316 0.96
301 0.649 0.859 0.433- 317 0.95
302 0.563 0.860 0.486- 317 0.95
303 0.569 0.848 0.388- 317 1.00
304 0.261 0.781 0.732- 318 1.09
305 0.202 0.860 0.768- 319 1.08
306 0.296 0.865 0.710- 319 1.07
307 0.395 0.802 0.418- 320 1.05
308 0.300 0.774 0.436- 320 1.05
309 0.278 0.855 0.413- 321 1.09
310 0.346 0.868 0.497- 321 1.05
311 0.251 0.840 0.513- 321 1.05
312 0.247 0.720 0.567- 214 1.01
313 0.701 0.688 0.496- 238 1.00
314 0.521 0.811 0.682- 294 0.91 295 0.93 243 1.28 315 1.49
315 0.510 0.812 0.772- 298 0.90 297 0.92 296 0.97 314 1.49
316 0.599 0.800 0.476- 300 0.96 299 1.01 244 1.24 317 1.36
317 0.594 0.844 0.444- 301 0.95 302 0.95 303 1.00 316 1.36
318 0.225 0.802 0.688- 268 1.08 304 1.09 245 1.41 319 1.50
319 0.230 0.854 0.709- 306 1.07 305 1.08 269 1.08 318 1.50
320 0.344 0.799 0.460- 307 1.05 308 1.05 321 1.43 242 1.45
321 0.303 0.843 0.472- 311 1.05 310 1.05 309 1.09 320 1.43
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)
0.992018180 0.368596700 0.270330870
0.992018180 0.436514510 0.186997530
0.117018180 0.368596700 0.353664200
0.117018180 0.436514510 0.103664200
0.993295920 0.641170800 0.267634990
0.993836170 0.162949060 0.187531130
0.118407440 0.642710740 0.350454640
0.118834020 0.162952680 0.102979410
0.992095090 0.232487320 0.269373920
0.991553540 0.571967270 0.186783960
0.117117960 0.232564430 0.354303850
0.116617840 0.572245170 0.102297080
0.992018180 0.504432310 0.270330870
0.992018180 0.300678900 0.186997530
0.117018180 0.504432310 0.353664200
0.117018180 0.300678900 0.103664200
0.992018180 0.368596700 0.603664200
0.992018180 0.436514510 0.520330870
0.117018180 0.368596700 0.686997530
0.117018180 0.436514510 0.436997530
0.995861180 0.641898710 0.603020760
0.994105220 0.163025830 0.520767280
0.119654480 0.641041890 0.688743820
0.119083080 0.163066430 0.436218090
0.992054860 0.232482160 0.602759410
0.491892210 0.574546130 0.521965750
0.117038980 0.232507480 0.687750200
0.117541760 0.573673260 0.435292010
0.992018180 0.504432310 0.603664200
0.992018180 0.300678900 0.520330870
0.117018180 0.504432310 0.686997530
0.117018180 0.300678900 0.436997530
0.992018180 0.368596700 0.936997530
0.992018180 0.436514510 0.853664200
0.117018180 0.368596700 0.020330870
0.117018180 0.436514510 0.770330870
0.993818550 0.641719160 0.936240760
0.994054380 0.163044050 0.854153830
0.118446690 0.641834840 0.020960340
0.119080850 0.163017510 0.769613820
0.992082130 0.232492130 0.936199550
0.493204910 0.572251240 0.855627140
0.117060730 0.232503720 0.021162700
0.117240590 0.572023640 0.770425090
0.992018180 0.504432310 0.936997530
0.992018180 0.300678900 0.853664200
0.117018180 0.504432310 0.020330870
0.117018180 0.300678900 0.770330870
0.242018180 0.368596700 0.270330870
0.242018180 0.436514510 0.186997530
0.367018180 0.368596700 0.353664200
0.367018180 0.436514510 0.103664200
0.243135980 0.640793630 0.266237520
0.243833970 0.162953780 0.187528280
0.366278810 0.642193490 0.352110990
0.368828870 0.162957680 0.102975830
0.242108600 0.232486840 0.269379140
0.241853210 0.571693850 0.185940850
0.367120350 0.232563730 0.354307270
0.367414110 0.572315750 0.102538660
0.242018180 0.504432310 0.270330870
0.242018180 0.300678900 0.186997530
0.367018180 0.504432310 0.353664200
0.367018180 0.300678900 0.103664200
0.242018180 0.368596700 0.603664200
0.242018180 0.436514510 0.520330870
0.367018180 0.368596700 0.686997530
0.367018180 0.436514510 0.436997530
0.246187460 0.641371650 0.606778150
0.244106660 0.163060800 0.520781820
0.369337030 0.639878120 0.692734350
0.369067480 0.163080240 0.436210320
0.242062900 0.232499330 0.602815590
0.242388500 0.573239130 0.520965820
0.367084440 0.232497570 0.687756940
0.367411770 0.573194650 0.435805470
0.242018180 0.504432310 0.603664200
0.242018180 0.300678900 0.520330870
0.367018180 0.504432310 0.686997530
0.367018180 0.300678900 0.436997530
0.242018180 0.368596700 0.936997530
0.242018180 0.436514510 0.853664200
0.367018180 0.368596700 0.020330870
0.367018180 0.436514510 0.770330870
0.243737740 0.641719400 0.937312690
0.244054970 0.163063290 0.854166040
0.369262910 0.641905950 0.021095400
0.369078600 0.163004300 0.769610340
0.242081380 0.232499690 0.936248590
0.242016320 0.572298830 0.855348080
0.367083540 0.232505580 0.021161980
0.367961110 0.571069750 0.772536470
0.242018180 0.504432310 0.936997530
0.242018180 0.300678900 0.853664200
0.367018180 0.504432310 0.020330870
0.367018180 0.300678900 0.770330870
0.492018180 0.368596700 0.270330870
0.492018180 0.436514510 0.186997530
0.617018180 0.368596700 0.353664200
0.617018180 0.436514510 0.103664200
0.492878120 0.642260260 0.269646410
0.493837010 0.162965350 0.187498120
0.619630050 0.641253810 0.351607570
0.618840730 0.162957660 0.102972310
0.492095090 0.232487320 0.269373920
0.492115950 0.572597820 0.187930200
0.617117960 0.232564430 0.354303850
0.617040870 0.572383960 0.102860270
0.492018180 0.504432310 0.270330870
0.492018180 0.300678900 0.186997530
0.617018180 0.504432310 0.353664200
0.617018180 0.300678900 0.103664200
0.492018180 0.368596700 0.603664200
0.492018180 0.436514510 0.520330870
0.617018180 0.368596700 0.686997530
0.617018180 0.436514510 0.436997530
0.493063320 0.643802310 0.608107880
0.494106580 0.163053390 0.520728210
0.620191820 0.641469020 0.689288790
0.619106790 0.163090040 0.436226630
0.492054860 0.232482160 0.602759410
0.992783070 0.572587290 0.520754920
0.617038980 0.232507480 0.687750200
0.616658080 0.572891990 0.436415350
0.492018180 0.504432310 0.603664200
0.492018180 0.300678900 0.520330870
0.617018180 0.504432310 0.686997530
0.617018180 0.300678900 0.436997530
0.492018180 0.368596700 0.936997530
0.492018180 0.436514510 0.853664200
0.617018180 0.368596700 0.020330870
0.617018180 0.436514510 0.770330870
0.494424640 0.641859110 0.936984540
0.494049420 0.163054720 0.854145750
0.619346710 0.641846910 0.021164220
0.619083640 0.163022370 0.769622590
0.492082130 0.232492130 0.936199550
0.992040000 0.572296070 0.854573320
0.617060730 0.232503720 0.021162700
0.617621860 0.572014660 0.770233710
0.492018180 0.504432310 0.936997530
0.492018180 0.300678900 0.853664200
0.617018180 0.504432310 0.020330870
0.617018180 0.300678900 0.770330870
0.742018180 0.368596700 0.270330870
0.742018180 0.436514510 0.186997530
0.867018180 0.368596700 0.353664200
0.867018180 0.436514510 0.103664200
0.744619920 0.640852420 0.268045120
0.743838760 0.162959090 0.187512650
0.869280790 0.641561060 0.353371660
0.868843960 0.162953270 0.102973440
0.742108600 0.232486840 0.269379140
0.742687550 0.571869570 0.186510640
0.867120350 0.232563730 0.354307270
0.867257460 0.572171060 0.102026460
0.742018180 0.504432310 0.270330870
0.742018180 0.300678900 0.186997530
0.867018180 0.504432310 0.353664200
0.867018180 0.300678900 0.103664200
0.742018180 0.368596700 0.603664200
0.742018180 0.436514510 0.520330870
0.867018180 0.368596700 0.686997530
0.867018180 0.436514510 0.436997530
0.744608340 0.641479080 0.603804790
0.744123540 0.163052620 0.520795980
0.870293840 0.641935460 0.687298670
0.869081580 0.163063440 0.436210060
0.742062900 0.232499330 0.602815590
0.742191460 0.572444880 0.520969770
0.867084440 0.232497570 0.687756940
0.867370820 0.572505420 0.436235610
0.742018180 0.504432310 0.603664200
0.742018180 0.300678900 0.520330870
0.867018180 0.504432310 0.686997530
0.867018180 0.300678900 0.436997530
0.742018180 0.368596700 0.936997530
0.742018180 0.436514510 0.853664200
0.867018180 0.368596700 0.020330870
0.867018180 0.436514510 0.770330870
0.744282530 0.641743980 0.936439190
0.744057880 0.163062690 0.854173190
0.868950860 0.641688720 0.020654920
0.869078540 0.162998880 0.769618510
0.742081380 0.232499690 0.936248590
0.742634870 0.572364190 0.854520400
0.867083540 0.232505580 0.021161980
0.867484260 0.572527000 0.769342700
0.742018180 0.504432310 0.936997530
0.742018180 0.300678900 0.853664200
0.867018180 0.504432310 0.020330870
0.867018180 0.300678900 0.770330870
0.462916010 0.766919940 0.561810290
0.999071770 0.117176240 0.253333810
0.124064640 0.117194730 0.037147390
0.999233730 0.117196750 0.586495660
0.124119150 0.117283790 0.370403270
0.999121550 0.117229140 0.919899840
0.124240100 0.117242840 0.703796280
0.249079880 0.117173320 0.253325730
0.374044950 0.117194040 0.037145340
0.249247120 0.117251180 0.586543750
0.374084620 0.117300740 0.370381540
0.249110540 0.117238360 0.919903960
0.374224360 0.117204230 0.703825100
0.997963810 0.687010280 0.201805030
0.122436960 0.691728380 0.404976950
0.003875330 0.687845180 0.538577070
0.123731320 0.686958540 0.754797030
0.998828560 0.687590430 0.870558180
0.122727760 0.687892820 0.085955440
0.249353560 0.686796910 0.200574490
0.365635180 0.689099630 0.412926560
0.252751780 0.687556410 0.544262010
0.373546350 0.686245220 0.757940600
0.247981950 0.687660760 0.871583610
0.374278750 0.687719340 0.086605540
0.499059900 0.117195360 0.253330640
0.624032520 0.117188770 0.037154600
0.499211290 0.117254800 0.586528730
0.624070230 0.117306020 0.370396570
0.499091050 0.117239750 0.919907160
0.624207340 0.117228870 0.703823850
0.749044180 0.117177770 0.253312710
0.874048300 0.117194190 0.037145570
0.749194210 0.117205030 0.586499170
0.874062850 0.117265460 0.370419190
0.749085810 0.117232950 0.919897170
0.874202890 0.117203330 0.703839810
0.499152760 0.687973190 0.203534750
0.633371420 0.687018760 0.415217120
0.490219620 0.693504740 0.553703250
0.626588150 0.686644040 0.756498210
0.499599430 0.687651890 0.871265550
0.624203370 0.687681760 0.086850590
0.749411500 0.687195320 0.203150200
0.875517780 0.687254420 0.419297020
0.748664340 0.687112550 0.537728490
0.874645910 0.687767220 0.753271480
0.750170670 0.687604690 0.871051110
0.873234480 0.687691870 0.085866050
0.376706370 0.781255480 0.537731540
0.502962760 0.772231230 0.644165220
0.529795540 0.779773840 0.487103710
0.256699680 0.792641880 0.609850030
0.450097070 0.114715040 0.293146370
0.075123890 0.114673100 0.997329970
0.450263990 0.114786280 0.626346910
0.075125910 0.114771160 0.330630070
0.450124660 0.114744190 0.959694730
0.075289640 0.114742570 0.663990680
0.200116800 0.114665540 0.293134720
0.325108120 0.114690090 0.997317190
0.200292560 0.114764710 0.626348980
0.325100170 0.114811230 0.330585620
0.200137540 0.114724800 0.959680210
0.325289550 0.114748080 0.663988240
0.450197940 0.690454850 0.163656990
0.088923370 0.693091340 0.456168370
0.074516300 0.689181200 0.794518290
0.450461890 0.689562990 0.831230120
0.073904680 0.690085840 0.126198170
0.199762380 0.690009960 0.161617990
0.321255710 0.689533230 0.456944040
0.324424050 0.688511790 0.797871650
0.199125970 0.689536620 0.831400880
0.325082020 0.689811570 0.126658110
0.158574840 0.790924080 0.688925910
0.194340690 0.875024650 0.665251080
0.950108100 0.114654060 0.293130780
0.575105070 0.114692100 0.997317410
0.950287340 0.114699500 0.626294610
0.575100240 0.114849820 0.330579820
0.950146650 0.114701490 0.959665320
0.575277860 0.114789350 0.663984970
0.700096430 0.114698010 0.293137960
0.825114730 0.114676620 0.997322590
0.700275000 0.114756140 0.626344200
0.825099190 0.114784670 0.330610170
0.700126280 0.114723920 0.959683990
0.825273350 0.114724190 0.664014870
0.948864680 0.689697440 0.162174680
0.590606920 0.707601450 0.434857580
0.957086340 0.690461760 0.496929500
0.576776140 0.689541050 0.795277680
0.949967610 0.690045550 0.830558230
0.575218710 0.690089390 0.126723560
0.700259580 0.689745750 0.163535180
0.827402040 0.689575050 0.459776240
0.340172210 0.759657300 0.572364620
0.825829530 0.689958250 0.793303460
0.701407840 0.689592460 0.830575490
0.824474160 0.689931210 0.126051480
0.576812430 0.816905510 0.669464910
0.487528470 0.832774500 0.653955180
0.525391380 0.840007040 0.800950250
0.542906580 0.789616770 0.799519960
0.454837530 0.805940850 0.785124620
0.624635580 0.796206580 0.531621850
0.631538840 0.785001500 0.433838950
0.648539610 0.858721470 0.433413450
0.562865910 0.860287470 0.485856360
0.568896230 0.848178290 0.388225290
0.260631350 0.781056570 0.732057740
0.201758510 0.860225760 0.767649490
0.295810020 0.864975870 0.709963430
0.394680250 0.801536820 0.418404860
0.300309610 0.774177070 0.435661060
0.278433820 0.855287070 0.412940280
0.345661890 0.868156380 0.496560120
0.250784960 0.840312680 0.512999710
0.247345190 0.720451670 0.567258000
0.701066670 0.687706590 0.496069050
0.520591130 0.810615030 0.681683550
0.510153600 0.811514930 0.772097550
0.599035290 0.800361500 0.475695770
0.594161130 0.844350180 0.444011500
0.224865590 0.802355220 0.688307370
0.229567460 0.853616980 0.708637730
0.343981750 0.798758960 0.460394820
0.302525880 0.843182600 0.472028190
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)
0.99201818 0.36859670 0.27033087
0.99201818 0.43651451 0.18699753
0.11701818 0.36859670 0.35366420
0.11701818 0.43651451 0.10366420
0.99329592 0.64117080 0.26763499
0.99383617 0.16294906 0.18753113
0.11840744 0.64271074 0.35045464
0.11883402 0.16295268 0.10297941
0.99209509 0.23248732 0.26937392
0.99155354 0.57196727 0.18678396
0.11711796 0.23256443 0.35430385
0.11661784 0.57224517 0.10229708
0.99201818 0.50443231 0.27033087
0.99201818 0.30067890 0.18699753
0.11701818 0.50443231 0.35366420
0.11701818 0.30067890 0.10366420
0.99201818 0.36859670 0.60366420
0.99201818 0.43651451 0.52033087
0.11701818 0.36859670 0.68699753
0.11701818 0.43651451 0.43699753
0.99586118 0.64189871 0.60302076
0.99410522 0.16302583 0.52076728
0.11965448 0.64104189 0.68874382
0.11908308 0.16306643 0.43621809
0.99205486 0.23248216 0.60275941
0.49189221 0.57454613 0.52196575
0.11703898 0.23250748 0.68775020
0.11754176 0.57367326 0.43529201
0.99201818 0.50443231 0.60366420
0.99201818 0.30067890 0.52033087
0.11701818 0.50443231 0.68699753
0.11701818 0.30067890 0.43699753
0.99201818 0.36859670 0.93699753
0.99201818 0.43651451 0.85366420
0.11701818 0.36859670 0.02033087
0.11701818 0.43651451 0.77033087
0.99381855 0.64171916 0.93624076
0.99405438 0.16304405 0.85415383
0.11844669 0.64183484 0.02096034
0.11908085 0.16301751 0.76961382
0.99208213 0.23249213 0.93619955
0.49320491 0.57225124 0.85562714
0.11706073 0.23250372 0.02116270
0.11724059 0.57202364 0.77042509
0.99201818 0.50443231 0.93699753
0.99201818 0.30067890 0.85366420
0.11701818 0.50443231 0.02033087
0.11701818 0.30067890 0.77033087
0.24201818 0.36859670 0.27033087
0.24201818 0.43651451 0.18699753
0.36701818 0.36859670 0.35366420
0.36701818 0.43651451 0.10366420
0.24313598 0.64079363 0.26623752
0.24383397 0.16295378 0.18752828
0.36627881 0.64219349 0.35211099
0.36882887 0.16295768 0.10297583
0.24210860 0.23248684 0.26937914
0.24185321 0.57169385 0.18594085
0.36712035 0.23256373 0.35430727
0.36741411 0.57231575 0.10253866
0.24201818 0.50443231 0.27033087
0.24201818 0.30067890 0.18699753
0.36701818 0.50443231 0.35366420
0.36701818 0.30067890 0.10366420
0.24201818 0.36859670 0.60366420
0.24201818 0.43651451 0.52033087
0.36701818 0.36859670 0.68699753
0.36701818 0.43651451 0.43699753
0.24618746 0.64137165 0.60677815
0.24410666 0.16306080 0.52078182
0.36933703 0.63987812 0.69273435
0.36906748 0.16308024 0.43621032
0.24206290 0.23249933 0.60281559
0.24238850 0.57323913 0.52096582
0.36708444 0.23249757 0.68775694
0.36741177 0.57319465 0.43580547
0.24201818 0.50443231 0.60366420
0.24201818 0.30067890 0.52033087
0.36701818 0.50443231 0.68699753
0.36701818 0.30067890 0.43699753
0.24201818 0.36859670 0.93699753
0.24201818 0.43651451 0.85366420
0.36701818 0.36859670 0.02033087
0.36701818 0.43651451 0.77033087
0.24373774 0.64171940 0.93731269
0.24405497 0.16306329 0.85416604
0.36926291 0.64190595 0.02109540
0.36907860 0.16300430 0.76961034
0.24208138 0.23249969 0.93624859
0.24201632 0.57229883 0.85534808
0.36708354 0.23250558 0.02116198
0.36796111 0.57106975 0.77253647
0.24201818 0.50443231 0.93699753
0.24201818 0.30067890 0.85366420
0.36701818 0.50443231 0.02033087
0.36701818 0.30067890 0.77033087
0.49201818 0.36859670 0.27033087
0.49201818 0.43651451 0.18699753
0.61701818 0.36859670 0.35366420
0.61701818 0.43651451 0.10366420
0.49287812 0.64226026 0.26964641
0.49383701 0.16296535 0.18749812
0.61963005 0.64125381 0.35160757
0.61884073 0.16295766 0.10297231
0.49209509 0.23248732 0.26937392
0.49211595 0.57259782 0.18793020
0.61711796 0.23256443 0.35430385
0.61704087 0.57238396 0.10286027
0.49201818 0.50443231 0.27033087
0.49201818 0.30067890 0.18699753
0.61701818 0.50443231 0.35366420
0.61701818 0.30067890 0.10366420
0.49201818 0.36859670 0.60366420
0.49201818 0.43651451 0.52033087
0.61701818 0.36859670 0.68699753
0.61701818 0.43651451 0.43699753
0.49306332 0.64380231 0.60810788
0.49410658 0.16305339 0.52072821
0.62019182 0.64146902 0.68928879
0.61910679 0.16309004 0.43622663
0.49205486 0.23248216 0.60275941
0.99278307 0.57258729 0.52075492
0.61703898 0.23250748 0.68775020
0.61665808 0.57289199 0.43641535
0.49201818 0.50443231 0.60366420
0.49201818 0.30067890 0.52033087
0.61701818 0.50443231 0.68699753
0.61701818 0.30067890 0.43699753
0.49201818 0.36859670 0.93699753
0.49201818 0.43651451 0.85366420
0.61701818 0.36859670 0.02033087
0.61701818 0.43651451 0.77033087
0.49442464 0.64185911 0.93698454
0.49404942 0.16305472 0.85414575
0.61934671 0.64184691 0.02116422
0.61908364 0.16302237 0.76962259
0.49208213 0.23249213 0.93619955
0.99204000 0.57229607 0.85457332
0.61706073 0.23250372 0.02116270
0.61762186 0.57201466 0.77023371
0.49201818 0.50443231 0.93699753
0.49201818 0.30067890 0.85366420
0.61701818 0.50443231 0.02033087
0.61701818 0.30067890 0.77033087
0.74201818 0.36859670 0.27033087
0.74201818 0.43651451 0.18699753
0.86701818 0.36859670 0.35366420
0.86701818 0.43651451 0.10366420
0.74461992 0.64085242 0.26804512
0.74383876 0.16295909 0.18751265
0.86928079 0.64156106 0.35337166
0.86884396 0.16295327 0.10297344
0.74210860 0.23248684 0.26937914
0.74268755 0.57186957 0.18651064
0.86712035 0.23256373 0.35430727
0.86725746 0.57217106 0.10202646
0.74201818 0.50443231 0.27033087
0.74201818 0.30067890 0.18699753
0.86701818 0.50443231 0.35366420
0.86701818 0.30067890 0.10366420
0.74201818 0.36859670 0.60366420
0.74201818 0.43651451 0.52033087
0.86701818 0.36859670 0.68699753
0.86701818 0.43651451 0.43699753
0.74460834 0.64147908 0.60380479
0.74412354 0.16305262 0.52079598
0.87029384 0.64193546 0.68729867
0.86908158 0.16306344 0.43621006
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12.77369994 19.64153827 13.01494450
10.84918007 19.63112507 13.62642979
12.75273545 19.64076851 2.06800184
8.92197316 23.25543733 10.98324801
7.54095387 23.70719129 10.72879522
8.12660676 23.91308521 13.14039781
8.39752697 22.47858912 13.11693246
7.03529956 22.94329845 12.88076237
9.66168825 22.66618598 8.72179339
9.76846595 22.34720290 7.11756615
10.03142910 24.44584237 7.11058539
8.70625229 24.49042282 7.97096430
8.79952759 24.14570207 6.36922799
4.03137275 22.23489974 12.01014660
3.12074414 24.48866607 12.59406521
4.57550656 24.62389087 11.64766713
6.10480360 22.81792576 6.86435432
4.64510496 22.03905606 7.14745971
4.30673637 24.34807283 6.77470236
5.34660133 24.71443274 8.14657029
3.87907154 23.92178609 8.41627837
3.82586614 20.50961642 9.30644042
10.84390295 19.57743865 8.13851379
8.05235783 23.07636170 11.18370714
7.89091304 23.10197980 12.66704013
9.26571014 22.78446708 7.80426956
9.19031799 24.03672451 7.28445711
3.47815798 22.84122374 11.29237760
3.55088519 24.30052917 11.62591768
5.32061339 22.73884642 7.55324202
4.67938560 24.00348617 7.74409921
--------------------------------------------------------------------------------------------------------
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 893529. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28678. 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 1335
Maximum index for augmentation-charges 1542 (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) : 0.5852815E+04 (-0.4078115E+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 = 39076.74091410
-Hartree energ DENC = -80978.69008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.61801051
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.00330818
eigenvalues EBANDS = -375.03098775
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5852.81452694 eV
energy without entropy = 5852.81783513 energy(sigma->0) = 5852.81562967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.6754757E+04 (-0.6443958E+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 = 39076.74091410
-Hartree energ DENC = -80978.69008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.61801051
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03295224
eigenvalues EBANDS = -7129.82471584
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -901.94294071 eV
energy without entropy = -901.97589296 energy(sigma->0) = -901.95392480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.9205720E+03 (-0.9100129E+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 = 39076.74091410
-Hartree energ DENC = -80978.69008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.61801051
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02561055
eigenvalues EBANDS = -8050.38941862
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1822.51498519 eV
energy without entropy = -1822.54059574 energy(sigma->0) = -1822.52352204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.4054143E+02 (-0.4035588E+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 = 39076.74091410
-Hartree energ DENC = -80978.69008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.61801051
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02605961
eigenvalues EBANDS = -8090.93129658
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1863.05641409 eV
energy without entropy = -1863.08247371 energy(sigma->0) = -1863.06510063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1591648E+01 (-0.1590118E+01)
number of electron 1184.0000274 magnetization
augmentation part -1.0951690 magnetization
Broyden mixing:
rms(total) = 0.77504E+01 rms(broyden)= 0.77457E+01
rms(prec ) = 0.79938E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -80978.69008184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.61801051
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02609364
eigenvalues EBANDS = -8092.52297887
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1864.64806235 eV
energy without entropy = -1864.67415599 energy(sigma->0) = -1864.65676023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1064793E+03 (-0.3784001E+02)
number of electron 1184.0000303 magnetization
augmentation part -6.1528205 magnetization
Broyden mixing:
rms(total) = 0.46788E+01 rms(broyden)= 0.46776E+01
rms(prec ) = 0.47355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82194.02894572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.11953589
PAW double counting = 62729.08149517 -59458.37116416
entropy T*S EENTRO = 0.03868298
eigenvalues EBANDS = -6832.35168002
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1758.16874244 eV
energy without entropy = -1758.20742542 energy(sigma->0) = -1758.18163677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) : 0.2364336E+01 (-0.8653478E+01)
number of electron 1184.0000289 magnetization
augmentation part -8.4737460 magnetization
Broyden mixing:
rms(total) = 0.20270E+01 rms(broyden)= 0.20265E+01
rms(prec ) = 0.20697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.2691 1.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82574.01599796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.39873428
PAW double counting = 96959.39319376 -93694.42959962
entropy T*S EENTRO = 0.04077549
eigenvalues EBANDS = -6474.53484606
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.80440669 eV
energy without entropy = -1755.84518218 energy(sigma->0) = -1755.81799852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2457496E+01 (-0.1594676E+01)
number of electron 1184.0000279 magnetization
augmentation part -7.5430652 magnetization
Broyden mixing:
rms(total) = 0.84802E+00 rms(broyden)= 0.84776E+00
rms(prec ) = 0.87254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
2.1857 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82623.26205280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.38153331
PAW double counting = 109217.86025261 -105953.03991713
entropy T*S EENTRO = 0.16750745
eigenvalues EBANDS = -6429.79756767
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1753.34691079 eV
energy without entropy = -1753.51441824 energy(sigma->0) = -1753.40274661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.4370102E+00 (-0.4106445E+00)
number of electron 1184.0000283 magnetization
augmentation part -7.2548498 magnetization
Broyden mixing:
rms(total) = 0.25523E+00 rms(broyden)= 0.25512E+00
rms(prec ) = 0.26654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.4667 1.0916 1.0916 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82828.06890961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.45924397
PAW double counting = 118803.49786718 -115541.17540345
entropy T*S EENTRO = 0.02088595
eigenvalues EBANDS = -6237.98691810
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.90990064 eV
energy without entropy = -1752.93078659 energy(sigma->0) = -1752.91686262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) : 0.1118713E-01 (-0.1209782E+00)
number of electron 1184.0000283 magnetization
augmentation part -7.5224948 magnetization
Broyden mixing:
rms(total) = 0.17035E+00 rms(broyden)= 0.17024E+00
rms(prec ) = 0.17934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.3376 1.6199 0.9999 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82903.70976618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.07979616
PAW double counting = 121466.57685553 -118204.63824182
entropy T*S EENTRO = 0.16115813
eigenvalues EBANDS = -6166.71184875
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.89871351 eV
energy without entropy = -1753.05987164 energy(sigma->0) = -1752.95243289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.1990347E-01 (-0.3115563E-01)
number of electron 1184.0000283 magnetization
augmentation part -7.5182324 magnetization
Broyden mixing:
rms(total) = 0.72588E-01 rms(broyden)= 0.72519E-01
rms(prec ) = 0.80672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.3897 1.8264 0.9841 0.9841 0.9652 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82914.26105583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.30813846
PAW double counting = 120365.39451571 -117102.70349596
entropy T*S EENTRO = 0.16861640
eigenvalues EBANDS = -6156.12886225
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.87881004 eV
energy without entropy = -1753.04742643 energy(sigma->0) = -1752.93501550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.2973412E-02 (-0.1015907E-01)
number of electron 1184.0000283 magnetization
augmentation part -7.4674655 magnetization
Broyden mixing:
rms(total) = 0.55277E-01 rms(broyden)= 0.55257E-01
rms(prec ) = 0.62525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.4074 2.0484 1.0199 1.0494 1.0494 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82931.90992953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.76988277
PAW double counting = 120249.01853347 -116986.19525761
entropy T*S EENTRO = 0.16752288
eigenvalues EBANDS = -6139.07586885
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88178345 eV
energy without entropy = -1753.04930633 energy(sigma->0) = -1752.93762441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.2646168E-02 (-0.4677724E-02)
number of electron 1184.0000283 magnetization
augmentation part -7.4827622 magnetization
Broyden mixing:
rms(total) = 0.26873E-01 rms(broyden)= 0.26845E-01
rms(prec ) = 0.34390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5163 2.2591 1.5148 0.9074 1.0615 1.0615 0.8722 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82954.10260109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.31005555
PAW double counting = 120247.85396954 -116985.00637808
entropy T*S EENTRO = 0.16906501
eigenvalues EBANDS = -6117.44658164
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.87913728 eV
energy without entropy = -1753.04820229 energy(sigma->0) = -1752.93549228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.1172148E-02 (-0.9525969E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4799957 magnetization
Broyden mixing:
rms(total) = 0.18368E-01 rms(broyden)= 0.18358E-01
rms(prec ) = 0.24793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.6430 2.2968 1.5924 1.0686 1.0686 0.8722 0.8722 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82971.44788168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.56443086
PAW double counting = 120103.76979234 -116840.86641009
entropy T*S EENTRO = 0.17141109
eigenvalues EBANDS = -6100.41498537
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88030943 eV
energy without entropy = -1753.05172052 energy(sigma->0) = -1752.93744646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.1250875E-02 (-0.3930119E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4741128 magnetization
Broyden mixing:
rms(total) = 0.13727E-01 rms(broyden)= 0.13695E-01
rms(prec ) = 0.19687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.6975 2.3435 1.5778 1.0482 1.0482 0.8789 0.8789 0.7987 0.7987 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82980.68338305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.66626260
PAW double counting = 120043.23319994 -116780.31938446
entropy T*S EENTRO = 0.17664464
eigenvalues EBANDS = -6091.29823340
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88156030 eV
energy without entropy = -1753.05820494 energy(sigma->0) = -1752.94044185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1331837E-02 (-0.3079274E-03)
number of electron 1184.0000282 magnetization
augmentation part -7.4694566 magnetization
Broyden mixing:
rms(total) = 0.15108E-01 rms(broyden)= 0.15036E-01
rms(prec ) = 0.20199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.6835 2.2978 1.6110 1.0592 1.0592 0.8602 0.8602 0.8288 0.8288 0.5378
0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82988.09608100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.74142982
PAW double counting = 120018.29236749 -116755.37426839
entropy T*S EENTRO = 0.18363382
eigenvalues EBANDS = -6083.97330732
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88289214 eV
energy without entropy = -1753.06652596 energy(sigma->0) = -1752.94410342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) : 0.9655551E-04 (-0.9302744E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4700324 magnetization
Broyden mixing:
rms(total) = 0.15030E-01 rms(broyden)= 0.15025E-01
rms(prec ) = 0.20194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
2.6881 2.2154 1.7545 1.0694 1.0694 0.8705 0.8705 0.8536 0.8536 0.6350
0.6350 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82988.23227652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.74396001
PAW double counting = 120021.85606773 -116758.93940474
entropy T*S EENTRO = 0.18408892
eigenvalues EBANDS = -6083.83856441
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88279558 eV
energy without entropy = -1753.06688450 energy(sigma->0) = -1752.94415856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.7936967E-04 (-0.8056960E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4698585 magnetization
Broyden mixing:
rms(total) = 0.14856E-01 rms(broyden)= 0.14855E-01
rms(prec ) = 0.19997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.0000 2.7382 2.2111 1.8015 0.9455 0.9455 1.0635 1.0635 0.8725 0.8725
0.8483 0.8483 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82988.63500152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.75396642
PAW double counting = 120024.73877501 -116761.82561112
entropy T*S EENTRO = 0.18433409
eigenvalues EBANDS = -6083.44251253
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88271622 eV
energy without entropy = -1753.06705030 energy(sigma->0) = -1752.94416091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.4255833E-04 (-0.3691617E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4707433 magnetization
Broyden mixing:
rms(total) = 0.14735E-01 rms(broyden)= 0.14735E-01
rms(prec ) = 0.19886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.4880 2.7351 2.2495 1.7651 1.0052 1.0052 1.0652 1.0652 0.8800 0.8800
0.8588 0.8588 0.3262 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82988.50310261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.75327947
PAW double counting = 120024.45616179 -116761.54287238
entropy T*S EENTRO = 0.18388084
eigenvalues EBANDS = -6083.57343931
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88275877 eV
energy without entropy = -1753.06663961 energy(sigma->0) = -1752.94405239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2150503E-03 (-0.6149125E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4711323 magnetization
Broyden mixing:
rms(total) = 0.14430E-01 rms(broyden)= 0.14429E-01
rms(prec ) = 0.19562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
4.0046 2.6373 2.5258 1.7274 1.2400 1.2400 0.8853 0.8853 1.0757 1.0757
0.9209 0.9209 0.8308 0.5226 0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82988.45499349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.74812254
PAW double counting = 120019.31660523 -116756.40182403
entropy T*S EENTRO = 0.18297019
eigenvalues EBANDS = -6083.61718769
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88297382 eV
energy without entropy = -1753.06594401 energy(sigma->0) = -1752.94396389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4206360E-02 (-0.4800120E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4698950 magnetization
Broyden mixing:
rms(total) = 0.11509E-01 rms(broyden)= 0.11212E-01
rms(prec ) = 0.14666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
4.3153 3.2428 2.4101 1.8465 1.5487 1.1555 1.1555 1.0599 1.0599 0.8689
0.8689 0.8816 0.8590 0.8590 0.4761 0.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -82995.88811962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.70649825
PAW double counting = 119919.54679226 -116656.61134908
entropy T*S EENTRO = 0.16721259
eigenvalues EBANDS = -6076.15154802
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.88718018 eV
energy without entropy = -1753.05439278 energy(sigma->0) = -1752.94291772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.6221154E-02 (-0.6609266E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4685701 magnetization
Broyden mixing:
rms(total) = 0.14203E-01 rms(broyden)= 0.14147E-01
rms(prec ) = 0.15804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
4.4224 3.2552 2.4173 2.0359 1.1938 1.1938 1.4736 1.0821 1.0821 0.8753
0.8753 0.9066 0.8670 0.8670 0.4953 0.4953 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83009.92769074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.82676734
PAW double counting = 119927.78665032 -116664.85280794
entropy T*S EENTRO = 0.16177263
eigenvalues EBANDS = -6062.23142638
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.89340134 eV
energy without entropy = -1753.05517397 energy(sigma->0) = -1752.94732555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.4013878E-01 (-0.2858931E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4588713 magnetization
Broyden mixing:
rms(total) = 0.29213E-01 rms(broyden)= 0.29192E-01
rms(prec ) = 0.34231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
4.4522 3.2591 2.4193 2.0332 1.1927 1.1927 1.4869 1.0807 1.0807 0.8749
0.8749 0.9091 0.8655 0.8655 0.4947 0.4947 0.4210 0.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83014.23730564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.84883365
PAW double counting = 119951.24979944 -116688.32653561
entropy T*S EENTRO = 0.03077625
eigenvalues EBANDS = -6057.84244163
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93354011 eV
energy without entropy = -1752.96431636 energy(sigma->0) = -1752.94379886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.1518535E-03 (-0.7001849E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4572667 magnetization
Broyden mixing:
rms(total) = 0.28666E-01 rms(broyden)= 0.28666E-01
rms(prec ) = 0.33408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
4.4535 3.2330 2.4062 2.1226 1.2080 1.2080 1.4389 1.0863 1.0863 0.8766
0.8766 0.9112 0.8652 0.8652 0.4989 0.4989 0.4986 0.1503 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83014.33242556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.84539250
PAW double counting = 119947.92443657 -116685.00023698
entropy T*S EENTRO = 0.02843799
eigenvalues EBANDS = -6057.74262991
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93369197 eV
energy without entropy = -1752.96212996 energy(sigma->0) = -1752.94317130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.5760662E-03 (-0.1077684E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4585121 magnetization
Broyden mixing:
rms(total) = 0.27259E-01 rms(broyden)= 0.27259E-01
rms(prec ) = 0.31829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
4.2201 3.7379 2.4694 2.2105 2.2105 1.4368 1.4368 1.1615 1.1615 0.8926
0.8926 0.8795 0.8795 0.8409 0.8060 0.8060 0.4771 0.4771 0.3653 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83015.53120945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.86210976
PAW double counting = 119971.03110150 -116708.11531517
entropy T*S EENTRO = 0.02709825
eigenvalues EBANDS = -6056.55138635
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93426803 eV
energy without entropy = -1752.96136629 energy(sigma->0) = -1752.94330078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) : 0.3368670E-01 (-0.8035346E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4693527 magnetization
Broyden mixing:
rms(total) = 0.17066E-01 rms(broyden)= 0.17039E-01
rms(prec ) = 0.18011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
4.3653 3.9430 2.7024 2.7024 2.0200 1.3526 1.3526 1.1458 1.1458 0.9075
0.9075 0.9534 0.9534 0.7867 0.7867 0.7266 0.7266 0.4803 0.4803 0.3546
0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83025.21492426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99561435
PAW double counting = 120118.05988245 -116855.17160500
entropy T*S EENTRO = 0.16154004
eigenvalues EBANDS = -6047.07442234
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.90058133 eV
energy without entropy = -1753.06212137 energy(sigma->0) = -1752.95442801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.3800519E-01 (-0.4238267E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4704473 magnetization
Broyden mixing:
rms(total) = 0.31771E-01 rms(broyden)= 0.31746E-01
rms(prec ) = 0.35282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
4.4542 4.3615 2.8333 2.5094 1.8252 1.4291 1.4291 1.0989 1.0989 0.9212
0.9212 0.8645 0.8645 0.9273 0.9273 0.7672 0.7672 0.4819 0.4819 0.3435
0.3435 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83027.36602273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99543153
PAW double counting = 120129.67551215 -116866.79083400
entropy T*S EENTRO = 0.03168445
eigenvalues EBANDS = -6044.82769136
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93858652 eV
energy without entropy = -1752.97027097 energy(sigma->0) = -1752.94914800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3099161E-03 (-0.6771517E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4716062 magnetization
Broyden mixing:
rms(total) = 0.25575E-01 rms(broyden)= 0.25568E-01
rms(prec ) = 0.28678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
4.4848 4.8456 2.7653 2.5053 1.8848 1.5014 1.5014 1.0662 1.0662 0.9640
0.9640 0.8717 0.8717 0.9364 0.9364 0.7798 0.7798 0.5834 0.5834 0.4788
0.4788 0.3428 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83027.72165133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.98186972
PAW double counting = 120108.09776733 -116845.21029298
entropy T*S EENTRO = 0.02531847
eigenvalues EBANDS = -6044.45524107
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93889643 eV
energy without entropy = -1752.96421490 energy(sigma->0) = -1752.94733592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.5383641E-03 (-0.7163071E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4689834 magnetization
Broyden mixing:
rms(total) = 0.22101E-01 rms(broyden)= 0.22097E-01
rms(prec ) = 0.24926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
5.6616 4.5551 3.0619 2.5278 2.0365 1.3628 1.3628 1.1811 1.1811 0.7409
0.7409 0.8830 0.8830 0.9869 0.9869 0.9904 0.9904 0.7965 0.7965 0.4812
0.4812 0.5287 0.3452 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83028.37019655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.97906932
PAW double counting = 120100.11365994 -116837.22310853
entropy T*S EENTRO = 0.02362759
eigenvalues EBANDS = -6043.80581999
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.93943480 eV
energy without entropy = -1752.96306239 energy(sigma->0) = -1752.94731066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1429430E-02 (-0.3540358E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4717424 magnetization
Broyden mixing:
rms(total) = 0.19368E-01 rms(broyden)= 0.19349E-01
rms(prec ) = 0.21353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
6.0249 4.5769 3.2005 2.6149 2.0321 1.3055 1.3055 1.3535 1.2315 1.2315
0.7958 0.7958 0.8874 0.8874 1.0224 0.9191 0.9191 0.8650 0.8650 0.5431
0.5431 0.4793 0.4793 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83030.20521782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99240689
PAW double counting = 120119.00887240 -116856.12269237
entropy T*S EENTRO = 0.02061553
eigenvalues EBANDS = -6041.97818228
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94086423 eV
energy without entropy = -1752.96147976 energy(sigma->0) = -1752.94773607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.7607736E-03 (-0.3652159E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4728371 magnetization
Broyden mixing:
rms(total) = 0.18565E-01 rms(broyden)= 0.18559E-01
rms(prec ) = 0.20109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
5.9952 4.5938 3.2686 2.6276 2.0915 1.3157 1.3157 1.2632 1.2632 1.1850
1.1017 0.8010 0.8010 0.8862 0.8862 0.9408 0.9408 0.8612 0.8612 0.4775
0.4775 0.5016 0.5016 0.3448 0.3448 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83030.92702911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.00236769
PAW double counting = 120122.63092110 -116859.74781631
entropy T*S EENTRO = 0.02028990
eigenvalues EBANDS = -6041.26369171
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94162500 eV
energy without entropy = -1752.96191490 energy(sigma->0) = -1752.94838830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4284648E-03 (-0.1537969E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4747597 magnetization
Broyden mixing:
rms(total) = 0.16690E-01 rms(broyden)= 0.16682E-01
rms(prec ) = 0.17861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
5.9245 4.6061 3.3145 2.6559 1.9717 1.3165 1.3165 1.4578 1.2239 1.2239
0.8333 0.8333 0.8859 0.8859 1.0212 0.9409 0.9409 0.8567 0.8567 0.5455
0.5455 0.4798 0.4798 0.5118 0.5118 0.3448 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.15036965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99689578
PAW double counting = 120119.14993179 -116856.26559527
entropy T*S EENTRO = 0.02042796
eigenvalues EBANDS = -6041.03667750
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94205347 eV
energy without entropy = -1752.96248142 energy(sigma->0) = -1752.94886279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.2073451E-03 (-0.1550417E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4747277 magnetization
Broyden mixing:
rms(total) = 0.15494E-01 rms(broyden)= 0.15491E-01
rms(prec ) = 0.16512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
5.9120 4.6084 3.3003 2.6547 1.9330 1.3104 1.3104 1.5126 1.2163 1.2163
0.8427 0.8427 1.0164 0.8858 0.8858 0.9403 0.9403 0.8567 0.8567 0.5421
0.5421 0.5109 0.5109 0.4772 0.4772 0.3448 0.3448 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.23081476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99570803
PAW double counting = 120117.47596956 -116854.59163926
entropy T*S EENTRO = 0.02068595
eigenvalues EBANDS = -6040.95550376
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94226081 eV
energy without entropy = -1752.96294676 energy(sigma->0) = -1752.94915613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4624526E-04 (-0.2431569E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4747940 magnetization
Broyden mixing:
rms(total) = 0.15426E-01 rms(broyden)= 0.15426E-01
rms(prec ) = 0.16436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
5.9422 4.6065 3.3155 2.6499 1.8970 1.5554 1.3098 1.3098 1.2175 1.2175
0.8277 0.8277 1.0089 0.8858 0.8858 0.9448 0.9448 0.8547 0.8547 0.4881
0.4881 0.4672 0.4672 0.3444 0.3444 0.3026 0.3026 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.23637937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99567079
PAW double counting = 120117.39984744 -116854.51550203
entropy T*S EENTRO = 0.02070121
eigenvalues EBANDS = -6040.94997852
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94230706 eV
energy without entropy = -1752.96300826 energy(sigma->0) = -1752.94920746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.1367914E-04 (-0.1178068E-06)
number of electron 1184.0000283 magnetization
augmentation part -7.4748034 magnetization
Broyden mixing:
rms(total) = 0.15349E-01 rms(broyden)= 0.15349E-01
rms(prec ) = 0.16350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
5.8569 4.6456 3.3333 2.5495 2.0824 1.6794 1.6794 1.4752 1.2125 1.2125
1.1472 1.1472 0.7866 0.7866 0.8866 0.8866 0.9304 0.9304 0.9603 0.8760
0.8760 0.3175 0.6326 0.6326 0.4803 0.4803 0.5619 0.3449 0.3449 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.23674066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99557146
PAW double counting = 120116.90963157 -116854.02521072
entropy T*S EENTRO = 0.02071579
eigenvalues EBANDS = -6040.94962159
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94232074 eV
energy without entropy = -1752.96303653 energy(sigma->0) = -1752.94922600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2489451E-03 (-0.2066461E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4761267 magnetization
Broyden mixing:
rms(total) = 0.11505E-01 rms(broyden)= 0.11480E-01
rms(prec ) = 0.11944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
5.7379 4.6710 3.4171 2.6270 2.3058 2.3058 1.7392 1.7392 1.2649 1.2649
0.7895 0.7895 1.0310 1.0310 1.0032 1.0032 0.8870 0.8870 0.9518 0.8630
0.8630 0.3358 0.6653 0.6653 0.5506 0.4809 0.4809 0.3449 0.3449 0.4185
0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.60695470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.99014019
PAW double counting = 120104.19399933 -116841.30847835
entropy T*S EENTRO = 0.02234437
eigenvalues EBANDS = -6040.57695395
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94256968 eV
energy without entropy = -1752.96491405 energy(sigma->0) = -1752.95001780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1471316E-03 (-0.1020909E-03)
number of electron 1184.0000283 magnetization
augmentation part -7.4786033 magnetization
Broyden mixing:
rms(total) = 0.97995E-02 rms(broyden)= 0.96557E-02
rms(prec ) = 0.10418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
5.8208 4.6637 2.8070 2.8070 2.8184 2.8184 1.8477 1.3003 1.3003 1.3996
0.3412 0.8391 0.8391 1.0674 1.0674 0.8953 0.8953 0.8739 0.8739 0.9447
0.8440 0.8440 0.7145 0.7145 0.6038 0.6038 0.5943 0.4803 0.4803 0.3449
0.3449 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83032.14194598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.98298829
PAW double counting = 120082.87992144 -116819.99443521
entropy T*S EENTRO = 0.02669980
eigenvalues EBANDS = -6040.03927858
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94271681 eV
energy without entropy = -1752.96941662 energy(sigma->0) = -1752.95161675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.1855862E-03 (-0.6541803E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4751264 magnetization
Broyden mixing:
rms(total) = 0.72610E-02 rms(broyden)= 0.72186E-02
rms(prec ) = 0.74386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
5.8611 4.6833 3.4483 3.2842 3.2842 2.4351 1.5853 1.5853 1.2869 1.2869
0.3436 0.9076 0.9076 1.1296 1.1296 0.7448 0.7448 0.8895 0.8895 0.8465
0.8465 0.9536 0.7717 0.7717 0.7665 0.6575 0.5853 0.5853 0.4804 0.4804
0.3449 0.3449 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.73827099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.98423008
PAW double counting = 120080.89177115 -116818.00628453
entropy T*S EENTRO = 0.02343278
eigenvalues EBANDS = -6040.44111432
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94290240 eV
energy without entropy = -1752.96633518 energy(sigma->0) = -1752.95071333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.7759372E-04 (-0.1651807E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4777170 magnetization
Broyden mixing:
rms(total) = 0.86534E-02 rms(broyden)= 0.86101E-02
rms(prec ) = 0.93801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
4.6843 5.4193 3.9453 3.9453 3.1135 2.3064 1.6029 1.6029 1.1578 1.1578
1.2588 1.2588 0.3442 1.0739 1.0739 0.7717 0.7717 0.8549 0.8549 0.8696
0.8696 0.9495 0.8484 0.8484 0.7338 0.7338 0.3449 0.3449 0.6264 0.4800
0.4800 0.5014 0.5014 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83032.09837738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.97192247
PAW double counting = 120065.37952095 -116802.49247103
entropy T*S EENTRO = 0.02643808
eigenvalues EBANDS = -6040.07334650
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94297999 eV
energy without entropy = -1752.96941807 energy(sigma->0) = -1752.95179268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.8838934E-04 (-0.3058373E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4761133 magnetization
Broyden mixing:
rms(total) = 0.87233E-02 rms(broyden)= 0.87225E-02
rms(prec ) = 0.94210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
4.6833 5.5032 3.9069 3.9069 3.5441 2.4100 1.9464 1.9464 1.2798 1.2798
1.1555 1.1555 0.3443 1.0719 1.0719 0.7839 0.7839 0.8633 0.8633 0.8716
0.8716 0.9053 0.8059 0.8059 0.7992 0.3449 0.3449 0.6629 0.6629 0.5625
0.4804 0.4804 0.5110 0.5110 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.92469854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.96326586
PAW double counting = 120050.38746796 -116787.49860233
entropy T*S EENTRO = 0.02617843
eigenvalues EBANDS = -6040.24001318
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94306838 eV
energy without entropy = -1752.96924681 energy(sigma->0) = -1752.95179453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5430773E-04 (-0.2813410E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4755365 magnetization
Broyden mixing:
rms(total) = 0.87853E-02 rms(broyden)= 0.87813E-02
rms(prec ) = 0.92548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.1928 4.6857 4.8427 4.8427 3.0377 2.3734 1.8653 1.8653 1.3783 1.3783
0.3444 1.0438 1.0438 1.0802 1.0802 0.7907 0.7907 0.9450 0.9450 0.8885
0.8885 0.9912 0.8406 0.8406 0.3449 0.3449 0.8272 0.6734 0.6734 0.6563
0.6563 0.4803 0.4803 0.5365 0.5365 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.87981768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.96209306
PAW double counting = 120045.00580413 -116782.11701983
entropy T*S EENTRO = 0.02535509
eigenvalues EBANDS = -6040.28287090
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94312269 eV
energy without entropy = -1752.96847778 energy(sigma->0) = -1752.95157439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.1260873E-03 (-0.1511896E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4758146 magnetization
Broyden mixing:
rms(total) = 0.11764E-01 rms(broyden)= 0.11763E-01
rms(prec ) = 0.12194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
7.3058 4.6855 4.9416 4.9416 3.0441 2.3683 1.8707 1.8707 1.3850 1.3850
0.3444 1.0110 1.0110 1.0752 1.0752 0.9862 0.9862 0.7891 0.7891 0.8873
0.8873 0.9956 0.8279 0.8279 0.8277 0.3449 0.3449 0.6729 0.6729 0.6569
0.6569 0.4803 0.4803 0.5396 0.5396 0.1627 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.88091347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.95261793
PAW double counting = 120024.26834949 -116761.37778593
entropy T*S EENTRO = 0.02519431
eigenvalues EBANDS = -6040.27404453
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94324878 eV
energy without entropy = -1752.96844308 energy(sigma->0) = -1752.95164688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2575501E-04 (-0.4497441E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4752803 magnetization
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12383E-01
rms(prec ) = 0.12793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
7.3348 4.6855 4.9685 4.9685 3.0475 2.3685 1.8821 1.8821 1.3865 1.3865
0.3444 0.9987 0.9987 0.9913 0.9913 1.0723 1.0723 0.7900 0.7900 1.0134
0.8867 0.8867 0.8305 0.8305 0.8329 0.3449 0.3449 0.6529 0.6529 0.6701
0.6701 0.4803 0.4803 0.5358 0.5358 0.1745 0.1745 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.84787898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.95162643
PAW double counting = 120022.00948739 -116759.11882306
entropy T*S EENTRO = 0.02495436
eigenvalues EBANDS = -6040.30597411
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94327453 eV
energy without entropy = -1752.96822889 energy(sigma->0) = -1752.95159265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1654311E-04 (-0.2476004E-06)
number of electron 1184.0000283 magnetization
augmentation part -7.4752643 magnetization
Broyden mixing:
rms(total) = 0.12570E-01 rms(broyden)= 0.12570E-01
rms(prec ) = 0.12980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
7.4388 4.6852 4.9953 4.9953 3.0758 2.3855 1.9186 1.9186 1.3856 1.3856
0.3444 0.9528 0.9528 0.9886 0.9886 1.0662 1.0662 0.7944 0.7944 1.0138
0.8828 0.8828 0.5891 0.5891 0.8414 0.8414 0.3449 0.3449 0.7606 0.7606
0.6683 0.6683 0.6606 0.4803 0.4803 0.5328 0.5328 0.3032 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.83890119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.95087476
PAW double counting = 120020.50457608 -116757.61386445
entropy T*S EENTRO = 0.02492885
eigenvalues EBANDS = -6040.31423855
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94329107 eV
energy without entropy = -1752.96821993 energy(sigma->0) = -1752.95160069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.1703094E-04 (-0.3368001E-06)
number of electron 1184.0000283 magnetization
augmentation part -7.4750169 magnetization
Broyden mixing:
rms(total) = 0.13093E-01 rms(broyden)= 0.13092E-01
rms(prec ) = 0.13471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
7.5467 4.6846 5.2007 5.2007 3.1324 2.4649 2.1696 1.7078 1.3998 1.3998
1.1743 1.1743 1.0897 1.0897 0.3444 1.0686 1.0686 0.7852 0.7852 0.8908
0.8908 1.0070 0.8768 0.8768 0.8437 0.8437 0.3449 0.3449 0.8435 0.6539
0.6539 0.6602 0.6602 0.5788 0.5788 0.4804 0.4804 0.4557 0.4557 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.80789527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.95035777
PAW double counting = 120018.98095293 -116756.09068587
entropy T*S EENTRO = 0.02462966
eigenvalues EBANDS = -6040.34400075
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94330811 eV
energy without entropy = -1752.96793777 energy(sigma->0) = -1752.95151799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) :-0.7810973E-04 (-0.3797409E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4747158 magnetization
Broyden mixing:
rms(total) = 0.15208E-01 rms(broyden)= 0.15206E-01
rms(prec ) = 0.15588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
7.5038 4.6846 5.1045 5.1045 3.1331 2.4780 1.9660 1.7733 1.4080 1.4080
1.0677 1.0677 0.5677 1.1236 1.1236 0.3444 1.0911 1.0911 0.7815 0.7815
0.9558 0.8859 0.8859 0.8987 0.8987 0.8406 0.7969 0.7969 0.7292 0.7292
0.3449 0.3449 0.6548 0.6548 0.5352 0.5352 0.4802 0.4802 0.5170 0.5170
0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.76142235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94920870
PAW double counting = 120013.14203636 -116750.25333900
entropy T*S EENTRO = 0.02412208
eigenvalues EBANDS = -6040.38732543
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94338622 eV
energy without entropy = -1752.96750830 energy(sigma->0) = -1752.95142691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.2546918E-04 (-0.1012869E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4750116 magnetization
Broyden mixing:
rms(total) = 0.14293E-01 rms(broyden)= 0.14293E-01
rms(prec ) = 0.14670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
7.5455 4.6848 5.1079 5.1079 3.1520 2.4952 2.0082 1.7354 1.4021 1.4021
1.1049 1.1049 1.1172 1.1172 0.3444 1.0856 1.0856 0.7827 0.7827 0.9596
0.8771 0.8771 0.8726 0.8726 0.8453 0.8453 0.4658 0.4658 0.8245 0.7038
0.7038 0.3449 0.3449 0.6563 0.6563 0.5385 0.5385 0.4802 0.4802 0.5095
0.5095 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.76338872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94915257
PAW double counting = 120015.14005575 -116752.25068019
entropy T*S EENTRO = 0.02427838
eigenvalues EBANDS = -6040.38611197
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94336075 eV
energy without entropy = -1752.96763913 energy(sigma->0) = -1752.95145354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.2940490E-04 (-0.2091991E-06)
number of electron 1184.0000283 magnetization
augmentation part -7.4749695 magnetization
Broyden mixing:
rms(total) = 0.14795E-01 rms(broyden)= 0.14795E-01
rms(prec ) = 0.15181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
7.5968 4.6843 5.0946 5.0946 3.0859 2.4535 1.4754 2.0801 1.6552 1.4042
1.4042 1.1007 1.1007 1.1099 1.1099 0.3444 1.0865 1.0865 0.7838 0.7838
0.8964 0.8964 0.9548 0.8798 0.8798 0.8513 0.8513 0.8217 0.3449 0.3449
0.6598 0.6598 0.6682 0.6682 0.4891 0.4891 0.5470 0.5470 0.4802 0.4802
0.4946 0.4946 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.77298178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94920701
PAW double counting = 120013.79484027 -116750.90584433
entropy T*S EENTRO = 0.02427821
eigenvalues EBANDS = -6040.37622296
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94339015 eV
energy without entropy = -1752.96766836 energy(sigma->0) = -1752.95148289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.9603202E-04 (-0.2913374E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4747562 magnetization
Broyden mixing:
rms(total) = 0.12825E-01 rms(broyden)= 0.12825E-01
rms(prec ) = 0.13169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
7.5824 4.6843 4.9766 4.9766 2.6158 3.0377 2.3191 2.1206 1.4114 1.4114
1.1731 1.1731 1.4686 1.1404 1.1404 0.3444 1.1186 1.1186 0.8466 0.8466
0.8123 0.8123 0.8836 0.8836 0.7269 0.7269 0.8929 0.8929 0.8364 0.8364
0.7465 0.7465 0.3449 0.3449 0.6718 0.6718 0.5286 0.5286 0.4802 0.4802
0.5013 0.5013 0.3032 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.74553543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94939379
PAW double counting = 120019.47716480 -116756.58678004
entropy T*S EENTRO = 0.02419949
eigenvalues EBANDS = -6040.40507016
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94329412 eV
energy without entropy = -1752.96749361 energy(sigma->0) = -1752.95136062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6212668E-04 (-0.6979659E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4747759 magnetization
Broyden mixing:
rms(total) = 0.10284E-01 rms(broyden)= 0.10282E-01
rms(prec ) = 0.10621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
7.3695 3.8640 4.7706 4.7706 2.6086 1.4649 1.4649 2.1217 2.1217 1.4082
1.4082 1.0786 1.0786 1.2741 1.2741 0.9858 0.9858 0.7571 0.7571 1.1619
0.3891 0.3891 0.8394 0.8394 1.0471 0.8001 0.8001 0.7507 0.7507 0.3737
0.3737 0.3339 0.6627 0.6627 0.4685 0.4685 0.5373 0.5373 0.5318 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.76321162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94873828
PAW double counting = 120023.86384616 -116760.97227876
entropy T*S EENTRO = 0.02470607
eigenvalues EBANDS = -6040.38836555
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94323199 eV
energy without entropy = -1752.96793806 energy(sigma->0) = -1752.95146735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1124330E-03 (-0.1806631E-04)
number of electron 1184.0000283 magnetization
augmentation part -7.4734837 magnetization
Broyden mixing:
rms(total) = 0.64170E-02 rms(broyden)= 0.64145E-02
rms(prec ) = 0.66025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
7.4400 3.8573 4.7463 4.7463 2.6207 1.4382 1.4382 2.0795 2.0795 1.3706
1.3706 1.2087 1.2087 1.0882 1.0882 1.0405 1.0405 1.2148 0.7450 0.7450
0.8949 0.8949 0.3976 0.3976 1.0148 0.8169 0.8169 0.7394 0.7394 0.3794
0.3794 0.6649 0.6649 0.6371 0.6371 0.3397 0.5548 0.5548 0.4556 0.4556
0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.56678618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94584699
PAW double counting = 120031.02147709 -116768.12634182
entropy T*S EENTRO = 0.02411314
eigenvalues EBANDS = -6040.58476222
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94311956 eV
energy without entropy = -1752.96723270 energy(sigma->0) = -1752.95115727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.3301640E-05 (-0.7486708E-05)
number of electron 1184.0000283 magnetization
augmentation part -7.4734837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39076.74091410
-Hartree energ DENC = -83031.55780381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.94582982
PAW double counting = 120031.85267026 -116768.95685125
entropy T*S EENTRO = 0.02410198
eigenvalues EBANDS = -6040.59440328
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1752.94312286 eV
energy without entropy = -1752.96722484 energy(sigma->0) = -1752.95115685
--------------------------------------------------------------------------------------------------------
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 -87.5408 2 -87.5223 3 -87.5483 4 -87.5247 5 -87.7502
6 -87.9410 7 -87.6477 8 -87.9401 9 -87.5382 10 -87.4390
11 -87.5402 12 -87.4585 13 -87.5201 14 -87.5578 15 -87.5352
16 -87.5591 17 -87.5464 18 -87.5362 19 -87.5450 20 -87.5445
21 -87.8093 22 -87.9424 23 -87.8152 24 -87.9432 25 -87.5386
26 -87.5004 27 -87.5379 28 -87.4741 29 -87.5259 30 -87.5599
31 -87.5256 32 -87.5619 33 -87.5444 34 -87.5281 35 -87.5431
36 -87.5286 37 -87.8877 38 -87.9390 39 -87.8793 40 -87.9390
41 -87.5387 42 -87.4638 43 -87.5387 44 -87.4692 45 -87.5081
46 -87.5595 47 -87.4953 48 -87.5601 49 -87.5423 50 -87.5217
51 -87.5476 52 -87.5315 53 -87.7149 54 -87.9434 55 -87.7180
56 -87.9433 57 -87.5395 58 -87.4174 59 -87.5418 60 -87.4851
61 -87.5159 62 -87.5584 63 -87.5266 64 -87.5609 65 -87.5541
66 -87.5531 67 -87.5427 68 -87.5404 69 -87.8514 70 -87.9461
71 -87.6630 72 -87.9475 73 -87.5418 74 -87.5242 75 -87.5394
76 -87.4519 77 -87.5585 78 -87.5645 79 -87.5236 80 -87.5626
81 -87.5441 82 -87.5310 83 -87.5449 84 -87.5219 85 -87.8936
86 -87.9406 87 -87.8962 88 -87.9429 89 -87.5394 90 -87.4613
91 -87.5406 92 -87.3963 93 -87.5004 94 -87.5603 95 -87.5144
96 -87.5599 97 -87.5496 98 -87.5354 99 -87.5499 100 -87.5299
101 -87.9185 102 -87.9465 103 -87.9915 104 -87.9439 105 -87.5426
106 -87.5119 107 -87.5425 108 -87.5017 109 -87.5326 110 -87.5623
111 -87.5430 112 -87.5614 113 -87.5547 114 -87.5538 115 -87.5422
116 -87.5456 117 -87.6193 118 -87.9499 119 -87.7648 120 -87.9473
121 -87.5434 122 -87.4588 123 -87.5396 124 -87.4981 125 -87.5534
126 -87.5654 127 -87.5161 128 -87.5635 129 -87.5453 130 -87.5299
131 -87.5458 132 -87.5237 133 -87.9025 134 -87.9434 135 -87.9074
136 -87.9438 137 -87.5410 138 -87.4841 139 -87.5411 140 -87.4399
141 -87.4981 142 -87.5607 143 -87.5168 144 -87.5603 145 -87.5443
146 -87.5297 147 -87.5425 148 -87.5292 149 -87.8477 150 -87.9439
151 -87.8540 152 -87.9408 153 -87.5404 154 -87.4754 155 -87.5389
156 -87.4619 157 -87.5336 158 -87.5601 159 -87.5210 160 -87.5600
161 -87.5453 162 -87.5364 163 -87.5461 164 -87.5344 165 -87.8517
166 -87.9455 167 -87.8610 168 -87.9424 169 -87.5398 170 -87.4840
171 -87.5389 172 -87.4699 173 -87.5280 174 -87.5601 175 -87.5309
176 -87.5587 177 -87.5442 178 -87.5288 179 -87.5447 180 -87.5337
181 -87.8812 182 -87.9419 183 -87.8826 184 -87.9408 185 -87.5400
186 -87.4720 187 -87.5393 188 -87.4866 189 -87.5101 190 -87.5605
191 -87.4999 192 -87.5612 193 -90.3576 194 -74.7513 195 -74.7456
196 -74.7524 197 -74.7555 198 -74.7443 199 -74.7502 200 -74.7576
201 -74.7527 202 -74.7596 203 -74.7660 204 -74.7472 205 -74.7612
206 -74.6402 207 -74.1446 208 -74.5339 209 -74.6331 210 -74.6965
211 -74.6764 212 -74.6711 213 -74.2671 214 -74.9269 215 -74.7036
216 -74.7056 217 -74.6871 218 -74.7636 219 -74.7542 220 -74.7707
221 -74.7653 222 -74.7547 223 -74.7642 224 -74.7566 225 -74.7471
226 -74.7608 227 -74.7538 228 -74.7508 229 -74.7537 230 -74.7609
231 -75.2329 232 -73.6163 233 -74.7507 234 -74.7256 235 -74.7423
236 -74.7209 237 -74.6489 238 -74.6905 239 -74.6970 240 -74.6731
241 -74.7035 242 -79.3680 243 -76.4629 244 -75.8176 245 -71.9025
246 -38.1514 247 -38.1329 248 -38.1596 249 -38.1410 250 -38.1447
251 -38.1405 252 -38.1432 253 -38.1389 254 -38.1466 255 -38.1501
256 -38.1365 257 -38.1504 258 -38.1294 259 -37.8603 260 -37.9994
261 -38.0461 262 -38.0110 263 -38.0428 264 -37.9282 265 -38.0135
266 -38.0379 267 -37.9876 268 -34.5587 269 -34.9045 270 -38.1394
271 -38.1432 272 -38.1447 273 -38.1522 274 -38.1360 275 -38.1579
276 -38.1472 277 -38.1370 278 -38.1542 279 -38.1428 280 -38.1434
281 -38.1476 282 -38.0236 283 -39.6028 284 -38.0219 285 -38.1429
286 -38.0666 287 -38.1238 288 -38.1087 289 -38.1060 290 -40.6991
291 -38.0918 292 -38.0036 293 -38.0771 294 -38.8842 295 -38.8001
296 -37.2180 297 -37.8693 298 -38.3459 299 -37.1413 300 -37.6943
301 -37.7116 302 -37.6513 303 -37.0016 304 -34.6511 305 -35.0495
306 -35.0465 307 -37.5773 308 -37.3485 309 -36.2448 310 -36.3840
311 -35.7749 312 -38.2208 313 -38.1195 314 -54.0680 315 -51.8679
316 -53.7847 317 -52.0928 318 -52.1125 319 -51.3142 320 -55.0347
321 -52.4172
E-fermi : 1.8852 XC(G=0): -6.6343 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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215 -5.3725 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 517.66239 517.66239 517.66239
Ewald 57703.54865-77377.67001 58750.31230 -128.04038 -89.55467 -606.28445
Hartree 71287.48985-58743.62849 70489.14353 -143.36771 -105.20007 -491.24520
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Total 61.8702544 1.0813278 -54.7073084 5.1286802 0.3799137 3.4105277
in kB 13.7217823 0.2398203 -12.1331613 1.1374550 0.0842585 0.7563977
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0.375E+02 -.931E+02 -.384E+02 -.428E+02 0.938E+02 0.432E+02 0.534E+01 -.663E+00 -.480E+01 0.781E-04 0.726E-03 -.115E-03
0.306E+02 -.893E+02 0.216E+02 -.358E+02 0.899E+02 -.263E+02 0.519E+01 -.604E+00 0.471E+01 0.364E-03 0.658E-03 0.399E-03
0.398E+02 -.976E+02 -.305E+02 -.450E+02 0.983E+02 0.353E+02 0.529E+01 -.672E+00 -.478E+01 0.104E-02 0.624E-03 -.870E-03
-.101E+03 -.103E+03 -.993E+01 0.121E+03 0.107E+03 0.597E+01 -.911E+01 -.192E+01 0.204E+01 0.196E-02 0.121E-02 -.977E-03
0.191E+02 -.142E+03 0.553E+01 -.287E+02 0.156E+03 -.130E+02 0.480E+01 -.605E+01 0.438E+01 -.316E-02 0.200E-02 -.169E-02
-.267E+02 -.117E+03 -.648E+02 0.301E+02 0.129E+03 0.709E+02 -.182E+01 -.630E+01 -.408E+01 -.625E-03 0.140E-02 0.834E-03
-.501E+02 -.425E+02 -.710E+02 0.603E+02 0.297E+02 0.796E+02 -.480E+01 0.589E+01 -.458E+01 -.202E-03 -.931E-03 0.933E-03
0.578E+02 -.683E+02 -.618E+02 -.783E+02 0.645E+02 0.669E+02 0.906E+01 0.168E+01 -.239E+01 -.235E-02 -.184E-03 -.500E-04
-.828E+02 -.732E+02 -.525E+02 0.891E+02 0.727E+02 0.623E+02 -.257E+01 0.119E+01 -.659E+01 0.134E-02 0.459E-03 0.351E-02
-.755E+02 -.471E+02 0.722E+02 0.842E+02 0.392E+02 -.826E+02 -.439E+01 0.346E+01 0.609E+01 0.223E-02 -.137E-02 -.248E-02
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0.899E+01 -.114E+03 -.259E+02 -.167E+02 0.122E+03 0.361E+02 0.397E+01 -.363E+01 -.585E+01 -.232E-02 0.182E-02 0.285E-02
0.714E+01 -.782E+02 0.889E+02 -.122E+02 0.791E+02 -.990E+02 0.254E+01 -.103E+01 0.650E+01 -.139E-02 0.606E-03 -.246E-02
-.540E+01 -.447E+02 -.705E+02 0.838E+01 0.413E+02 0.749E+02 -.286E+01 0.323E+01 -.363E+01 0.309E-02 -.420E-02 0.155E-02
0.382E+02 -.666E+02 -.725E+02 -.408E+02 0.678E+02 0.785E+02 0.232E+01 -.105E+01 -.520E+01 -.194E-02 0.135E-03 0.402E-02
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0.610E+02 -.422E+02 0.689E+02 -.662E+02 0.365E+02 -.719E+02 0.429E+01 0.424E+01 0.281E+01 -.366E-02 -.333E-02 0.562E-03
0.401E+02 -.823E+02 0.754E+02 -.421E+02 0.843E+02 -.804E+02 0.201E+01 -.185E+01 0.483E+01 -.293E-02 0.165E-02 -.376E-02
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0.758E+02 -.833E+02 -.380E+01 -.822E+02 0.826E+02 0.921E+01 0.492E+01 0.561E+00 -.436E+01 -.462E-02 -.208E-02 0.578E-02
0.383E+02 -.119E+03 -.220E+02 -.394E+02 0.125E+03 0.246E+02 0.712E+00 -.652E+01 -.245E+01 0.170E-03 0.951E-02 0.369E-02
0.253E+02 -.708E+02 0.365E+02 -.304E+02 0.710E+02 -.413E+02 0.514E+01 -.302E+00 0.491E+01 0.379E-03 0.644E-03 0.684E-03
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-.528E+02 -.326E+03 -.195E+03 0.555E+02 0.328E+03 0.189E+03 0.806E+00 0.867E+00 -.193E+01 -.638E-02 0.460E-03 0.435E-02
-.261E+03 -.318E+03 0.748E+02 0.272E+03 0.323E+03 -.745E+02 -.662E+01 -.403E+01 0.103E+01 0.410E-02 0.130E-02 0.316E-02
-.101E+03 -.368E+03 0.131E+03 0.100E+03 0.368E+03 -.132E+03 -.394E+00 0.749E+00 -.237E-01 -.156E-02 0.630E-02 -.174E-02
0.146E+03 -.259E+03 -.168E+03 -.148E+03 0.259E+03 0.171E+03 0.187E+01 -.611E+00 -.403E+01 -.174E-02 -.115E-01 -.448E-02
0.816E+02 -.316E+03 -.111E+03 -.818E+02 0.315E+03 0.111E+03 0.166E+00 0.104E+01 0.547E+00 0.226E-02 0.892E-03 -.445E-02
0.781E+02 -.293E+03 0.238E+03 -.829E+02 0.297E+03 -.248E+03 0.373E+01 -.393E+01 0.887E+01 -.451E-02 -.960E-02 0.118E-02
0.119E+03 -.374E+03 0.125E+03 -.123E+03 0.377E+03 -.124E+03 0.246E+01 -.116E+01 -.211E+01 -.709E-02 0.103E-02 0.105E-01
-----------------------------------------------------------------------------------------------
0.857E+03 -.237E+02 -.645E+02 -.767E-12 0.347E-11 0.327E-12 -.857E+03 0.236E+02 0.644E+02 -.410E-01 0.137E-01 0.421E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.34426 10.49311 4.43505 -0.003376 -0.010060 0.005917
15.34426 12.42657 3.06788 -0.003840 -0.004873 0.001770
1.81000 10.49311 5.80222 0.003091 -0.018098 -0.016127
1.81000 12.42657 1.70072 -0.005342 0.021168 0.024073
15.36402 18.25267 4.39082 -0.012540 -0.005700 0.001477
15.37238 4.63879 3.07664 0.002306 -0.012055 -0.002110
1.83149 18.29651 5.74956 -0.002274 -0.044682 -0.029967
1.83809 4.63889 1.68948 0.000220 0.010615 0.002008
15.34545 6.61838 4.41935 0.006009 -0.004213 -0.004752
15.33707 16.28260 3.06438 -0.006040 -0.004743 -0.006689
1.81155 6.62058 5.81271 0.001157 -0.003028 0.016397
1.80381 16.29052 1.67829 -0.006711 0.003340 0.005142
15.34426 14.36004 4.43505 -0.010222 -0.062307 0.018741
15.34426 8.55964 3.06788 -0.008025 0.016568 -0.025250
1.81000 14.36004 5.80222 0.021087 0.134571 0.016336
1.81000 8.55964 1.70072 0.001267 0.014705 0.028695
15.34426 10.49311 9.90372 0.001095 -0.017129 0.012515
15.34426 12.42657 8.53655 0.001438 0.009540 -0.007086
1.81000 10.49311 11.27089 0.005172 -0.008787 -0.009692
1.81000 12.42657 7.16939 -0.011674 0.023818 0.020313
15.40370 18.27339 9.89316 -0.009937 0.015008 0.011048
15.37654 4.64097 8.54371 -0.002725 0.010726 -0.002393
1.85078 18.24900 11.29954 -0.024837 0.114973 0.035758
1.84194 4.64213 7.15660 0.001474 0.002834 -0.006134
15.34483 6.61824 9.88888 0.000434 0.014925 0.001737
7.60845 16.35602 8.56338 -0.008161 0.010925 0.010458
1.81033 6.61896 11.28324 0.002669 0.001740 0.000699
1.81810 16.33117 7.14141 -0.004455 0.003056 0.018266
15.34426 14.36004 9.90372 0.007253 0.016500 0.000338
15.34426 8.55964 8.53655 -0.002670 0.010130 -0.028252
1.81000 14.36004 11.27089 0.007253 -0.061539 -0.027529
1.81000 8.55964 7.16939 -0.009729 0.016542 0.020742
15.34426 10.49311 15.37239 0.008243 -0.008058 0.011191
15.34426 12.42657 14.00522 0.005692 0.020366 -0.015354
1.81000 10.49311 0.33355 -0.001812 -0.011240 -0.017342
1.81000 12.42657 12.63806 0.002555 0.000730 0.006518
15.37211 18.26828 15.35998 0.007201 0.018904 -0.021611
15.37575 4.64149 14.01326 0.002588 0.008456 0.003207
1.83210 18.27157 0.34388 -0.007972 -0.014370 -0.019336
1.84191 4.64074 12.62629 -0.002919 0.021576 0.006845
15.34525 6.61852 15.35930 0.004462 0.009065 -0.002599
7.62876 16.29069 14.03743 0.002699 0.002689 -0.017277
1.81066 6.61885 0.34720 -0.001041 -0.000676 -0.002076
1.81344 16.28421 12.63960 0.023706 -0.011275 0.001405
15.34426 14.36004 15.37239 0.003564 -0.085124 0.058383
15.34426 8.55964 14.00522 0.005091 0.009270 -0.018149
1.81000 14.36004 0.33355 -0.017960 -0.099536 -0.108967
1.81000 8.55964 12.63806 0.001151 0.007989 0.018674
3.74347 10.49311 4.43505 0.000162 -0.014097 0.001300
3.74347 12.42657 3.06788 -0.004084 0.003501 0.002924
5.67693 10.49311 5.80222 -0.000622 -0.018856 -0.009265
5.67693 12.42657 1.70072 0.004783 0.014376 0.021935
3.76076 18.24193 4.36790 -0.002852 -0.034877 0.006050
3.77156 4.63892 3.07659 0.001487 -0.009330 -0.004309
5.66550 18.28178 5.77674 -0.002238 -0.017373 0.029624
5.70494 4.63903 1.68942 -0.000810 0.014192 0.005383
3.74487 6.61837 4.41944 0.004663 -0.002989 -0.004271
3.74092 16.27482 3.05055 -0.017491 -0.004934 0.002459
5.67851 6.62056 5.81277 0.000512 -0.001090 0.016486
5.68306 16.29252 1.68225 -0.002546 0.012586 0.014804
3.74347 14.36004 4.43505 -0.008051 -0.066976 -0.002620
3.74347 8.55964 3.06788 -0.008831 0.015430 -0.024615
5.67693 14.36004 5.80222 0.004822 0.074866 0.030030
5.67693 8.55964 1.70072 0.001798 0.015590 0.030291
3.74347 10.49311 9.90372 0.000895 -0.013500 0.027965
3.74347 12.42657 8.53655 0.005094 0.020892 -0.035149
5.67693 10.49311 11.27089 0.005414 -0.010046 -0.002768
5.67693 12.42657 7.16939 -0.006300 0.014968 0.004687
3.80796 18.25839 9.95481 -0.038439 -0.415928 0.436260
3.77577 4.64197 8.54395 -0.003629 0.014152 -0.006100
5.71280 18.21587 11.36501 0.088822 -0.173559 0.025472
5.70863 4.64252 7.15647 0.001329 0.007474 -0.003754
3.74416 6.61873 9.88980 0.000112 0.016024 0.002214
3.74920 16.31881 8.54697 0.001965 0.039037 -0.042493
5.67796 6.61868 11.28335 0.000080 0.002215 0.000096
5.68302 16.31754 7.14983 0.028123 -0.003019 0.019741
3.74347 14.36004 9.90372 -0.001865 0.141560 0.014100
3.74347 8.55964 8.53655 -0.001491 0.013213 -0.035003
5.67693 14.36004 11.27089 0.025315 -0.088860 -0.006132
5.67693 8.55964 7.16939 -0.008357 0.015338 0.017757
3.74347 10.49311 15.37239 0.007318 -0.006053 0.012656
3.74347 12.42657 14.00522 0.014823 0.012625 -0.012631
5.67693 10.49311 0.33355 -0.000002 -0.012470 -0.019164
5.67693 12.42657 12.63806 -0.000810 -0.009531 -0.010338
3.77007 18.26829 15.37756 -0.000600 0.004219 -0.044684
3.77497 4.64204 14.01346 0.001217 0.007760 0.001832
5.71166 18.27360 0.34609 -0.002233 -0.024764 -0.025651
5.70880 4.64036 12.62623 -0.003564 0.027668 0.011009
3.74445 6.61874 15.36010 0.003527 0.010588 -0.007721
3.74344 16.29204 14.03285 0.019506 -0.030976 0.012628
5.67795 6.61890 0.34718 -0.001475 -0.000744 -0.003548
5.69152 16.25705 12.67424 -0.080263 0.018012 0.010065
3.74347 14.36004 15.37239 -0.034117 -0.075416 0.121183
3.74347 8.55964 14.00522 0.005863 0.007422 -0.017837
5.67693 14.36004 0.33355 0.032915 -0.071608 -0.089835
5.67693 8.55964 12.63806 0.001782 0.004593 0.015101
7.61040 10.49311 4.43505 -0.000368 -0.010554 0.013931
7.61040 12.42657 3.06788 -0.005358 0.012905 -0.021486
9.54386 10.49311 5.80222 0.001305 -0.016962 -0.014827
9.54386 12.42657 1.70072 0.018841 0.019845 0.024964
7.62370 18.28369 4.42382 -0.021510 -0.015690 0.016679
7.63853 4.63925 3.07610 0.001317 -0.008356 -0.004886
9.58426 18.25503 5.76848 -0.122472 -0.273350 -0.145615
9.57206 4.63903 1.68936 0.002145 0.014199 0.004917
7.61159 6.61838 4.41935 0.006630 -0.002735 -0.001632
7.61191 16.30055 3.08318 0.011224 0.004245 -0.001904
9.54541 6.62058 5.81271 0.000960 0.000190 0.014542
9.54422 16.29447 1.68753 -0.000175 0.001510 0.009093
7.61040 14.36004 4.43505 -0.004004 -0.031187 0.031454
7.61040 8.55964 3.06788 -0.009449 0.018022 -0.030864
9.54386 14.36004 5.80222 -0.018924 0.059229 0.005648
9.54386 8.55964 1.70072 0.002251 0.015032 0.030004
7.61040 10.49311 9.90372 0.001726 -0.015105 0.031466
7.61040 12.42657 8.53655 -0.003811 0.035597 -0.044235
9.54386 10.49311 11.27089 0.007773 -0.007555 -0.008860
9.54386 12.42657 7.16939 -0.001031 0.013029 0.015855
7.62657 18.32758 9.97662 -0.191901 0.859616 -0.279800
7.64270 4.64176 8.54307 -0.002813 0.020109 -0.007336
9.59295 18.26116 11.30848 -0.062652 -0.154439 -0.047578
9.57617 4.64280 7.15674 0.002191 0.007616 0.000026
7.61097 6.61824 9.88888 -0.000288 0.019488 0.006902
15.35609 16.30025 8.54351 -0.007260 -0.000816 -0.004721
9.54419 6.61896 11.28324 0.004488 0.000739 0.000065
9.53829 16.30893 7.15983 -0.020512 -0.003159 0.023608
7.61040 14.36004 9.90372 0.008392 0.275489 -0.038483
7.61040 8.55964 8.53655 -0.001954 0.013893 -0.037581
9.54386 14.36004 11.27089 -0.000599 -0.070329 -0.031419
9.54386 8.55964 7.16939 -0.008798 0.015540 0.020972
7.61040 10.49311 15.37239 0.006734 -0.006151 0.013979
7.61040 12.42657 14.00522 0.015467 0.019292 -0.020720
9.54386 10.49311 0.33355 -0.001404 -0.012320 -0.019168
9.54386 12.42657 12.63806 0.005169 -0.001306 0.002236
7.64762 18.27227 15.37218 0.001330 -0.035323 0.008693
7.64182 4.64180 14.01312 0.002204 0.012895 -0.000074
9.57988 18.27192 0.34722 0.001809 -0.024857 -0.025679
9.57581 4.64088 12.62644 -0.002673 0.029602 0.012642
7.61139 6.61852 15.35930 0.004195 0.010732 -0.001072
15.34460 16.29196 14.02014 -0.004306 0.002590 -0.016899
9.54452 6.61885 0.34720 -0.001379 -0.000248 -0.004224
9.55320 16.28395 12.63646 0.054296 0.015413 0.020083
7.61040 14.36004 15.37239 0.051401 -0.118173 0.134125
7.61040 8.55964 14.00522 0.006198 0.009856 -0.020312
9.54386 14.36004 0.33355 -0.024068 -0.071529 -0.059654
9.54386 8.55964 12.63806 -0.001126 0.007894 0.017953
11.47733 10.49311 4.43505 0.002558 -0.011156 0.008741
11.47733 12.42657 3.06788 -0.012270 -0.005047 -0.004504
13.41079 10.49311 5.80222 0.002404 -0.020925 -0.007125
13.41079 12.42657 1.70072 0.013039 0.022048 0.025556
11.51757 18.24361 4.39755 0.015846 0.017798 0.023985
11.50549 4.63907 3.07633 0.002667 -0.010698 -0.003306
13.44579 18.26378 5.79742 0.013637 0.008833 0.019846
13.43904 4.63891 1.68938 0.002223 0.011552 0.002751
11.47873 6.61837 4.41944 0.005718 -0.002094 -0.002917
11.48768 16.27982 3.05990 -0.020392 -0.008610 0.005411
13.41237 6.62056 5.81277 0.001602 -0.003653 0.018639
13.41450 16.28841 1.67385 0.003614 0.012997 0.020922
11.47733 14.36004 4.43505 0.012557 -0.061967 0.026423
11.47733 8.55964 3.06788 -0.009751 0.016617 -0.027496
13.41079 14.36004 5.80222 0.001485 -0.016469 -0.021245
13.41079 8.55964 1.70072 0.002990 0.016000 0.029845
11.47733 10.49311 9.90372 -0.001614 -0.019054 0.012774
11.47733 12.42657 8.53655 0.002527 0.007784 -0.007761
13.41079 10.49311 11.27089 0.003190 -0.006875 -0.016824
13.41079 12.42657 7.16939 -0.009528 0.008793 0.004566
11.51739 18.26145 9.90603 -0.011492 -0.038984 0.064591
11.50989 4.64174 8.54418 -0.001867 0.015679 -0.005894
13.46146 18.27444 11.27583 0.011059 0.002785 -0.021661
13.44271 4.64204 7.15647 0.001912 0.002062 -0.007960
11.47802 6.61873 9.88980 -0.000708 0.012990 -0.000694
11.48001 16.29620 8.54704 0.009417 0.003941 -0.013664
13.41182 6.61868 11.28335 0.000233 0.003016 -0.002131
13.41625 16.29792 7.15689 -0.001031 -0.003333 -0.004225
11.47733 14.36004 9.90372 -0.014563 -0.026637 0.026179
11.47733 8.55964 8.53655 -0.000156 0.011173 -0.028281
13.41079 14.36004 11.27089 0.011778 -0.023178 -0.049267
13.41079 8.55964 7.16939 -0.009999 0.015950 0.017526
11.47733 10.49311 15.37239 0.009189 -0.006324 0.011261
11.47733 12.42657 14.00522 -0.000178 0.013935 -0.011260
13.41079 10.49311 0.33355 -0.002840 -0.012718 -0.017862
13.41079 12.42657 12.63806 0.003588 0.003816 0.016262
11.51235 18.26899 15.36323 0.011944 -0.023783 0.003685
11.50888 4.64202 14.01357 0.001958 0.011532 -0.000494
13.44069 18.26741 0.33886 -0.009884 -0.003992 -0.018947
13.44266 4.64021 12.62637 -0.002025 0.024542 0.008624
11.47831 6.61874 15.36010 0.003717 0.010650 -0.007449
11.48687 16.29390 14.01927 -0.014313 -0.030382 -0.005063
13.41181 6.61890 0.34718 -0.001291 -0.001042 -0.002712
13.41800 16.29854 12.62184 -0.007870 -0.005341 0.020129
11.47733 14.36004 15.37239 0.047369 -0.044612 0.058503
11.47733 8.55964 14.00522 0.005619 0.006984 -0.017310
13.41079 14.36004 0.33355 -0.012107 -0.128207 -0.133895
13.41079 8.55964 12.63806 0.001586 0.007617 0.021337
7.16026 21.83246 9.21707 11.955880 -8.067799 -3.381081
15.45336 3.33574 4.15620 0.000045 -0.009997 0.007119
1.91900 3.33627 0.60944 0.003919 -0.004870 0.002596
15.45587 3.33632 9.62205 0.001657 -0.004024 -0.002466
1.91984 3.33880 6.07684 0.003892 -0.010344 -0.005134
15.45413 3.33725 15.09189 0.001705 -0.004748 -0.001663
1.92171 3.33764 11.54649 0.001331 -0.000976 0.001833
3.85270 3.33566 4.15606 0.001285 -0.013336 0.009351
5.78562 3.33625 0.60941 0.005289 -0.008344 0.001027
3.85528 3.33787 9.62284 0.005422 -0.006923 -0.000883
5.78624 3.33928 6.07648 0.002896 -0.020029 -0.006555
3.85317 3.33751 15.09195 0.003908 -0.004401 -0.001399
5.78840 3.33654 11.54696 0.002074 -0.008789 -0.001595
15.43622 19.55762 3.31082 0.000589 0.011560 0.006889
1.89382 19.69193 6.64406 0.048920 0.057040 0.036216
0.05994 19.58138 8.83590 0.002209 -0.014669 -0.021231
1.91384 19.55614 12.38321 0.016039 -0.089661 -0.031202
15.44960 19.57413 14.28239 -0.017062 -0.026351 0.024233
1.89832 19.58274 1.41019 0.001569 0.015747 0.024778
3.85693 19.55154 3.29063 0.004956 0.039435 0.003659
5.65554 19.61710 6.77448 -0.127902 0.202647 -0.091544
3.90949 19.57316 8.92917 0.130604 1.238613 -0.112957
5.77791 19.53584 12.43478 0.011147 0.059071 -0.018136
3.83572 19.57613 14.29921 0.019623 -0.044728 0.040069
5.78924 19.57780 1.42085 0.006506 0.032384 0.031474
7.71932 3.33628 4.15615 -0.000857 -0.015930 0.010513
9.65236 3.33610 0.60956 0.003100 -0.010281 -0.000107
7.72166 3.33798 9.62260 0.002359 -0.017730 0.001311
9.65294 3.33943 6.07673 0.000899 -0.018472 -0.006501
7.71980 3.33755 15.09201 0.002897 -0.011085 -0.000371
9.65506 3.33724 11.54694 -0.001692 -0.013867 -0.001193
11.58601 3.33578 4.15585 -0.002233 -0.012430 0.007812
13.51953 3.33625 0.60941 0.002266 -0.006737 0.001076
11.58833 3.33656 9.62211 -0.000325 -0.010945 0.000055
13.51976 3.33828 6.07710 0.001132 -0.010941 -0.004923
11.58665 3.33735 15.09184 0.000949 -0.010371 -0.000871
13.52193 3.33651 11.54720 -0.002130 -0.005449 0.001659
7.72076 19.58503 3.33919 0.003441 0.042938 0.008228
9.79681 19.55786 6.81206 1.525378 -0.611629 -0.413766
7.58258 19.74250 9.08406 -0.925433 2.504372 0.221107
9.69189 19.54719 12.41112 -0.000491 0.156591 0.020244
7.72766 19.57588 14.29399 0.011496 0.049450 -0.010365
9.65500 19.57673 1.42487 -0.004175 0.035823 0.025142
11.59169 19.56288 3.33288 -0.012492 0.012497 0.010590
13.54226 19.56457 6.87899 -0.006643 -0.004407 -0.018272
11.58013 19.56053 8.82198 -0.036338 0.062886 -0.077124
13.52878 19.57916 12.35818 -0.017125 -0.004453 0.006515
11.60343 19.57454 14.29047 -0.015368 0.020090 -0.006046
13.50695 19.57702 1.40872 -0.005064 0.019776 0.017749
5.82679 22.24056 8.82203 -5.816166 1.613777 -3.409546
7.77969 21.98366 10.56818 -0.748041 -6.653495 1.306807
8.19473 22.19838 7.99143 -12.403816 -5.223131 1.223551
3.97056 22.56471 10.00521 0.310200 -1.217194 -0.057874
6.96198 3.26568 4.80936 -0.000701 0.006063 0.000542
1.16200 3.26448 16.36221 -0.001368 0.001146 -0.000620
6.96456 3.26770 10.27585 -0.002185 0.005228 0.003796
1.16203 3.26727 5.42432 -0.001855 0.003197 -0.000410
6.96240 3.26651 15.74476 -0.001984 0.002631 0.001702
1.16456 3.26646 10.89344 -0.000565 -0.000427 0.000952
3.09535 3.26427 4.80917 -0.002013 0.004479 0.001346
5.02868 3.26497 16.36200 -0.002878 0.002321 -0.001577
3.09807 3.26709 10.27589 -0.003303 0.000424 0.004047
5.02856 3.26841 5.42359 -0.002264 0.005608 -0.001409
3.09567 3.26595 15.74452 -0.001586 0.000784 0.000905
5.03149 3.26662 10.89340 -0.002106 0.002150 0.000953
6.96354 19.65568 2.68496 -0.007265 -0.008566 -0.018426
1.37544 19.73073 7.48390 -0.043041 0.008951 0.015901
1.15260 19.61942 13.03488 0.016065 0.024177 -0.023593
6.96762 19.63029 13.63717 -0.018435 -0.009467 -0.007370
1.14314 19.64517 2.07041 0.004838 -0.003756 -0.004917
3.08987 19.64301 2.65151 -0.009701 -0.004052 -0.012807
4.96909 19.62944 7.49663 0.073227 -0.209338 -0.102854
5.01810 19.60036 13.08989 -0.034017 0.039291 0.006476
3.08002 19.62954 13.63997 -0.010068 0.035648 -0.022229
5.02828 19.63736 2.07795 0.001902 -0.008633 -0.009551
2.45279 22.51581 11.30253 -1.124574 -0.303118 0.477149
3.00601 24.90996 10.91412 -0.235037 0.231033 -0.456774
14.69601 3.26394 4.80911 -0.000752 0.003060 0.001331
8.89556 3.26502 16.36200 -0.001469 0.003935 -0.000345
14.69878 3.26523 10.27500 0.000007 0.000445 0.001824
8.89549 3.26951 5.42350 -0.000477 0.005944 -0.000368
14.69660 3.26529 15.74428 -0.000382 0.001448 0.000759
8.89824 3.26779 10.89334 0.000012 0.004446 0.000701
10.82890 3.26519 4.80922 0.000475 0.004825 0.000394
12.76264 3.26458 16.36208 -0.000350 0.002687 0.000336
10.83166 3.26685 10.27581 0.000518 0.003852 0.001581
12.76240 3.26766 5.42399 -0.000020 0.003653 0.000436
10.82936 3.26593 15.74459 -0.000430 0.003205 0.001204
12.76510 3.26594 10.89383 0.000931 0.001764 0.000907
14.67677 19.63411 2.66064 0.000575 0.000371 -0.002963
9.13534 20.14380 7.13428 -1.752953 0.840445 0.550707
14.80394 19.65587 8.15263 0.005597 -0.000272 0.012968
8.92141 19.62966 13.04733 -0.008758 -0.041749 0.013781
14.69383 19.64402 13.62615 0.010396 0.007045 0.001110
8.89732 19.64527 2.07903 0.006764 -0.009422 -0.012403
10.83142 19.63549 2.68296 0.000285 -0.004626 -0.012222
12.79802 19.63063 7.54309 0.009371 0.001124 0.003711
5.26169 21.62571 9.39022 -3.769561 0.874565 1.542441
12.77370 19.64154 13.01494 0.010231 -0.006999 -0.008582
10.84918 19.63113 13.62643 0.008332 -0.008391 0.005142
12.75274 19.64077 2.06800 0.012495 -0.002374 -0.010140
8.92197 23.25544 10.98325 10.340705 2.531446 -1.926190
7.54095 23.70719 10.72880 -4.835442 7.254442 -3.074027
8.12661 23.91309 13.14040 1.576271 5.670082 2.033796
8.39753 22.47859 13.11693 5.471913 -6.971602 4.043620
7.03530 22.94330 12.88076 -11.436796 -2.144067 2.743743
9.66169 22.66619 8.72179 3.755227 0.745037 3.241176
9.76847 22.34720 7.11757 4.309326 -4.402782 -4.344675
10.03143 24.44584 7.11059 6.691966 3.058039 -0.451720
8.70625 24.49042 7.97096 -3.692300 4.785350 4.280184
8.79953 24.14570 6.36923 -2.512253 -0.171550 -3.576611
4.03137 22.23490 12.01015 0.128003 -0.143271 0.719233
3.12074 24.48867 12.59407 -0.315517 0.144999 0.833725
4.57551 24.62389 11.64767 0.860001 0.402642 -0.006530
6.10480 22.81793 6.86435 1.871436 -0.214060 -0.693010
4.64510 22.03906 7.14746 -0.902748 -1.456245 -0.135380
4.30674 24.34807 6.77470 0.029918 0.143556 -0.209664
5.34660 24.71443 8.14657 1.042254 1.314857 0.369352
3.87907 23.92179 8.41628 -1.476576 -0.181004 1.057697
3.82587 20.50962 9.30644 -0.420394 -0.409271 0.089080
10.84390 19.57744 8.13851 0.084743 -0.032011 0.108126
8.05236 23.07636 11.18371 -2.424311 -0.594418 8.174150
7.89091 23.10198 12.66704 3.469489 2.875944 -8.078527
9.26571 22.78447 7.80427 4.847527 1.135733 1.398238
9.19032 24.03672 7.28446 -1.673251 0.462185 -1.149967
3.47816 22.84122 11.29238 0.200859 -0.625995 -0.857137
3.55089 24.30053 11.62592 -0.076503 -0.088105 -0.093323
5.32061 22.73885 7.55324 -1.075209 0.180919 -0.969509
4.67939 24.00349 7.74410 -0.669524 1.365260 -0.872728
-----------------------------------------------------------------------------------
total drift: 0.271264 -0.066345 -0.066607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1752.9431228609 eV
energy without entropy= -1752.9672248370 energy(sigma->0) = -1752.95115685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.922 0.059 1.705
2 0.723 0.922 0.060 1.705
3 0.723 0.922 0.059 1.705
4 0.723 0.922 0.059 1.705
5 0.708 0.913 0.145 1.766
6 0.707 0.907 0.144 1.758
7 0.705 0.918 0.161 1.784
8 0.707 0.907 0.144 1.758
9 0.724 0.920 0.056 1.700
10 0.724 0.927 0.057 1.708
11 0.724 0.920 0.056 1.699
12 0.724 0.926 0.057 1.707
13 0.723 0.923 0.060 1.705
14 0.723 0.922 0.060 1.704
15 0.723 0.918 0.059 1.700
16 0.723 0.922 0.060 1.704
17 0.723 0.922 0.059 1.705
18 0.723 0.922 0.059 1.705
19 0.723 0.922 0.059 1.705
20 0.723 0.922 0.059 1.704
21 0.706 0.909 0.148 1.762
22 0.707 0.907 0.144 1.758
23 0.707 0.910 0.143 1.761
24 0.707 0.907 0.144 1.758
25 0.724 0.920 0.056 1.700
26 0.725 0.902 0.053 1.680
27 0.724 0.920 0.056 1.699
28 0.724 0.912 0.054 1.690
29 0.723 0.921 0.060 1.703
30 0.723 0.922 0.060 1.704
31 0.723 0.923 0.060 1.705
32 0.723 0.922 0.060 1.704
33 0.723 0.922 0.059 1.705
34 0.723 0.922 0.059 1.705
35 0.723 0.922 0.059 1.705
36 0.723 0.922 0.059 1.705
37 0.707 0.909 0.144 1.760
38 0.707 0.907 0.144 1.758
39 0.707 0.910 0.146 1.763
40 0.707 0.907 0.144 1.758
41 0.724 0.919 0.056 1.699
42 0.724 0.927 0.057 1.708
43 0.724 0.920 0.056 1.700
44 0.724 0.925 0.057 1.706
45 0.723 0.924 0.060 1.706
46 0.723 0.922 0.060 1.704
47 0.723 0.925 0.060 1.708
48 0.723 0.922 0.060 1.704
49 0.723 0.922 0.059 1.705
50 0.723 0.922 0.060 1.705
51 0.723 0.922 0.059 1.705
52 0.723 0.922 0.059 1.705
53 0.709 0.915 0.143 1.768
54 0.707 0.907 0.144 1.758
55 0.705 0.915 0.157 1.777
56 0.707 0.907 0.144 1.758
57 0.724 0.920 0.056 1.700
58 0.724 0.929 0.057 1.711
59 0.724 0.920 0.056 1.700
60 0.724 0.923 0.057 1.704
61 0.723 0.922 0.060 1.705
62 0.723 0.922 0.060 1.704
63 0.723 0.920 0.059 1.702
64 0.723 0.922 0.060 1.704
65 0.723 0.922 0.059 1.704
66 0.723 0.922 0.059 1.704
67 0.723 0.922 0.059 1.705
68 0.723 0.922 0.059 1.705
69 0.707 0.916 0.153 1.776
70 0.707 0.907 0.144 1.758
71 0.711 0.921 0.144 1.775
72 0.707 0.907 0.144 1.758
73 0.724 0.920 0.056 1.700
74 0.722 0.913 0.055 1.691
75 0.724 0.920 0.056 1.699
76 0.724 0.915 0.055 1.694
77 0.723 0.918 0.059 1.700
78 0.723 0.922 0.060 1.704
79 0.723 0.923 0.060 1.705
80 0.723 0.922 0.060 1.704
81 0.723 0.922 0.059 1.705
82 0.723 0.922 0.059 1.704
83 0.723 0.922 0.059 1.705
84 0.723 0.922 0.060 1.705
85 0.707 0.908 0.144 1.759
86 0.707 0.907 0.144 1.758
87 0.707 0.909 0.146 1.761
88 0.707 0.907 0.144 1.758
89 0.724 0.919 0.056 1.699
90 0.724 0.926 0.057 1.706
91 0.724 0.920 0.056 1.700
92 0.724 0.933 0.058 1.715
93 0.723 0.925 0.060 1.708
94 0.723 0.922 0.060 1.704
95 0.723 0.924 0.060 1.707
96 0.723 0.922 0.060 1.704
97 0.723 0.922 0.059 1.705
98 0.723 0.922 0.059 1.705
99 0.723 0.922 0.059 1.705
100 0.723 0.922 0.059 1.705
101 0.707 0.906 0.143 1.756
102 0.707 0.907 0.144 1.758
103 0.708 0.907 0.147 1.762
104 0.707 0.907 0.144 1.758
105 0.724 0.920 0.056 1.700
106 0.724 0.920 0.056 1.699
107 0.724 0.920 0.056 1.700
108 0.724 0.922 0.056 1.702
109 0.723 0.922 0.060 1.704
110 0.723 0.922 0.060 1.704
111 0.723 0.920 0.059 1.702
112 0.723 0.922 0.060 1.704
113 0.723 0.922 0.059 1.704
114 0.723 0.921 0.059 1.704
115 0.723 0.922 0.059 1.705
116 0.723 0.922 0.059 1.704
117 0.703 0.896 0.159 1.758
118 0.707 0.907 0.144 1.758
119 0.711 0.909 0.143 1.762
120 0.707 0.907 0.144 1.758
121 0.724 0.920 0.056 1.700
122 0.724 0.918 0.056 1.698
123 0.724 0.920 0.056 1.700
124 0.724 0.916 0.055 1.695
125 0.723 0.914 0.058 1.695
126 0.723 0.922 0.060 1.704
127 0.723 0.923 0.060 1.706
128 0.723 0.922 0.060 1.704
129 0.723 0.922 0.059 1.705
130 0.723 0.922 0.059 1.704
131 0.723 0.922 0.059 1.705
132 0.723 0.922 0.060 1.705
133 0.707 0.909 0.145 1.761
134 0.707 0.907 0.144 1.758
135 0.707 0.908 0.145 1.760
136 0.707 0.907 0.144 1.758
137 0.724 0.919 0.056 1.699
138 0.724 0.923 0.057 1.704
139 0.724 0.920 0.056 1.700
140 0.725 0.924 0.057 1.706
141 0.723 0.926 0.061 1.709
142 0.723 0.922 0.060 1.704
143 0.723 0.923 0.060 1.706
144 0.723 0.922 0.060 1.704
145 0.723 0.922 0.059 1.705
146 0.723 0.922 0.060 1.705
147 0.723 0.922 0.059 1.705
148 0.723 0.922 0.059 1.705
149 0.708 0.911 0.144 1.763
150 0.707 0.907 0.144 1.758
151 0.707 0.906 0.144 1.757
152 0.707 0.907 0.144 1.758
153 0.724 0.920 0.056 1.700
154 0.724 0.927 0.057 1.708
155 0.724 0.920 0.056 1.700
156 0.724 0.928 0.057 1.710
157 0.723 0.922 0.060 1.705
158 0.723 0.922 0.060 1.704
159 0.723 0.922 0.060 1.705
160 0.723 0.922 0.060 1.704
161 0.723 0.922 0.059 1.705
162 0.723 0.922 0.059 1.705
163 0.723 0.922 0.059 1.705
164 0.723 0.922 0.059 1.705
165 0.707 0.908 0.145 1.760
166 0.707 0.907 0.144 1.758
167 0.707 0.906 0.143 1.756
168 0.707 0.907 0.144 1.758
169 0.724 0.920 0.056 1.700
170 0.724 0.920 0.056 1.700
171 0.724 0.919 0.056 1.699
172 0.724 0.920 0.056 1.700
173 0.723 0.922 0.060 1.704
174 0.723 0.922 0.060 1.704
175 0.723 0.922 0.060 1.705
176 0.723 0.922 0.060 1.704
177 0.723 0.922 0.059 1.705
178 0.723 0.922 0.059 1.705
179 0.723 0.922 0.059 1.705
180 0.723 0.922 0.059 1.705
181 0.707 0.910 0.146 1.762
182 0.707 0.907 0.144 1.758
183 0.707 0.911 0.146 1.763
184 0.707 0.907 0.144 1.758
185 0.724 0.919 0.056 1.699
186 0.724 0.922 0.056 1.703
187 0.724 0.920 0.056 1.700
188 0.724 0.921 0.056 1.701
189 0.723 0.923 0.060 1.706
190 0.723 0.922 0.060 1.704
191 0.723 0.925 0.060 1.709
192 0.723 0.922 0.060 1.704
193 0.669 1.088 0.591 2.349
194 1.247 2.929 0.009 4.185
195 1.247 2.929 0.009 4.185
196 1.247 2.929 0.009 4.185
197 1.247 2.929 0.009 4.185
198 1.247 2.929 0.009 4.185
199 1.247 2.929 0.009 4.185
200 1.247 2.929 0.009 4.185
201 1.247 2.929 0.009 4.185
202 1.247 2.929 0.009 4.185
203 1.247 2.929 0.009 4.185
204 1.247 2.929 0.009 4.185
205 1.247 2.929 0.009 4.185
206 1.247 2.930 0.009 4.186
207 1.247 2.934 0.010 4.191
208 1.247 2.926 0.010 4.183
209 1.247 2.927 0.009 4.184
210 1.247 2.929 0.009 4.185
211 1.247 2.930 0.009 4.186
212 1.246 2.931 0.009 4.186
213 1.246 2.933 0.010 4.189
214 1.246 2.933 0.009 4.188
215 1.247 2.930 0.009 4.185
216 1.247 2.929 0.009 4.185
217 1.247 2.929 0.009 4.185
218 1.247 2.929 0.009 4.185
219 1.247 2.929 0.009 4.185
220 1.247 2.929 0.009 4.185
221 1.247 2.929 0.009 4.185
222 1.247 2.929 0.009 4.185
223 1.247 2.929 0.009 4.185
224 1.247 2.929 0.009 4.185
225 1.247 2.929 0.009 4.185
226 1.247 2.929 0.009 4.185
227 1.247 2.929 0.009 4.185
228 1.247 2.929 0.009 4.185
229 1.247 2.929 0.009 4.185
230 1.247 2.929 0.009 4.185
231 1.238 2.979 0.010 4.226
232 1.251 2.831 0.004 4.087
233 1.246 2.933 0.009 4.188
234 1.247 2.929 0.009 4.185
235 1.247 2.930 0.009 4.185
236 1.247 2.929 0.009 4.185
237 1.247 2.927 0.009 4.183
238 1.247 2.928 0.009 4.184
239 1.247 2.928 0.009 4.185
240 1.247 2.928 0.009 4.185
241 1.247 2.930 0.009 4.186
242 1.249 3.096 0.019 4.364
243 1.242 3.089 0.022 4.353
244 1.228 3.086 0.022 4.336
245 1.261 2.840 0.010 4.111
246 0.140 0.006 0.000 0.146
247 0.140 0.006 0.000 0.146
248 0.140 0.006 0.000 0.146
249 0.140 0.006 0.000 0.146
250 0.140 0.006 0.000 0.146
251 0.140 0.006 0.000 0.146
252 0.140 0.006 0.000 0.146
253 0.140 0.006 0.000 0.146
254 0.140 0.006 0.000 0.146
255 0.140 0.006 0.000 0.146
256 0.140 0.006 0.000 0.146
257 0.140 0.006 0.000 0.146
258 0.140 0.006 0.000 0.146
259 0.144 0.006 0.000 0.151
260 0.140 0.006 0.000 0.146
261 0.139 0.006 0.000 0.145
262 0.139 0.006 0.000 0.145
263 0.140 0.006 0.000 0.146
264 0.142 0.006 0.000 0.148
265 0.139 0.006 0.000 0.145
266 0.139 0.006 0.000 0.145
267 0.138 0.006 0.000 0.144
268 0.175 0.002 0.000 0.177
269 0.168 0.002 0.000 0.171
270 0.140 0.006 0.000 0.146
271 0.140 0.006 0.000 0.146
272 0.140 0.006 0.000 0.146
273 0.140 0.006 0.000 0.146
274 0.140 0.006 0.000 0.146
275 0.140 0.006 0.000 0.146
276 0.140 0.006 0.000 0.146
277 0.140 0.006 0.000 0.146
278 0.140 0.006 0.000 0.146
279 0.140 0.006 0.000 0.146
280 0.140 0.006 0.000 0.146
281 0.140 0.006 0.000 0.146
282 0.140 0.006 0.000 0.146
283 0.160 0.007 0.001 0.167
284 0.142 0.006 0.000 0.148
285 0.140 0.006 0.000 0.146
286 0.140 0.006 0.000 0.146
287 0.140 0.006 0.000 0.146
288 0.140 0.006 0.000 0.146
289 0.141 0.006 0.000 0.147
290 0.130 0.006 0.000 0.137
291 0.140 0.006 0.000 0.146
292 0.139 0.006 0.000 0.145
293 0.140 0.006 0.000 0.146
294 0.224 0.005 0.000 0.229
295 0.218 0.004 0.000 0.223
296 0.195 0.004 0.000 0.199
297 0.212 0.004 0.000 0.217
298 0.222 0.005 0.000 0.227
299 0.194 0.003 0.000 0.197
300 0.209 0.004 0.000 0.213
301 0.201 0.004 0.000 0.205
302 0.203 0.004 0.000 0.207
303 0.187 0.003 0.000 0.190
304 0.172 0.002 0.000 0.174
305 0.170 0.002 0.000 0.172
306 0.171 0.002 0.000 0.174
307 0.177 0.003 0.000 0.180
308 0.175 0.003 0.000 0.178
309 0.163 0.002 0.000 0.166
310 0.175 0.002 0.000 0.177
311 0.172 0.003 0.000 0.175
312 0.137 0.005 0.000 0.143
313 0.140 0.006 0.000 0.146
314 0.712 1.727 0.081 2.520
315 0.726 1.802 0.040 2.568
316 0.714 1.755 0.097 2.566
317 0.728 1.794 0.043 2.565
318 0.670 1.471 0.051 2.192
319 0.682 1.540 0.028 2.250
320 0.690 1.506 0.047 2.243
321 0.687 1.605 0.031 2.323
--------------------------------------------------
tot 219.70 343.59 16.94 580.23
total amount of memory used by VASP MPI-rank0 893529. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28678. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3244.463
User time (sec): 2829.077
System time (sec): 415.387
Elapsed time (sec): 3246.760
Maximum memory used (kb): 1604676.
Average memory used (kb): N/A
Minor page faults: 831810
Major page faults: 0
Voluntary context switches: 39113