vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 20:50:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.992 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 6 2.38 54 2.38 43 2.39
9 0.992 0.233 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.991 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 0.116 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 0.119 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 0.233 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 2.41 117 2.43
27 0.117 0.233 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.117 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 0.233 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 0.233 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 0.233 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 0.233 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 0.243 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 0.233 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 0.188- 218 1.69 104 2.38 56 2.38 105 2.39
103 0.619 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 0.233 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.492 0.573 0.188- 109 2.37 108 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 2.37 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 0.233 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 0.616 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 2.41
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 0.233 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 0.617 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 0.744 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 0.233 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.742 0.572 0.186- 157 2.36 156 2.37 149 2.38 108 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 0.744 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 0.233 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 0.233 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 0.233 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.742 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 0.466 0.765 0.561- 242 1.46 243 1.50 244 1.65 232 2.08
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 0.587- 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 0.123 0.687 0.755- 260 1.00 23 1.70
210 0.999 0.688 0.871- 286 1.00 37 1.69
211 0.122 0.688 0.086- 262 1.01 39 1.69
212 0.249 0.687 0.201- 263 1.00 53 1.70
213 0.365 0.689 0.413- 264 1.00 55 1.67
214 0.252 0.688 0.544- 312 1.01 69 1.67
215 0.373 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 0.587- 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 2.08
233 0.626 0.687 0.757- 285 1.00 119 1.70
234 0.499 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 0.875 0.687 0.419- 289 1.00 151 1.69
238 0.748 0.687 0.538- 313 1.00 165 1.69
239 0.874 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 0.380 0.781 0.538- 290 1.06 320 1.45 193 1.46
243 0.506 0.772 0.644- 314 1.30 193 1.50
244 0.533 0.778 0.486- 316 1.25 193 1.65
245 0.256 0.791 0.609- 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 0.074 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 0.158 0.789 0.689- 318 1.08
269 0.194 0.873 0.664- 319 1.09
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 0.434- 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 0.337 0.762 0.575- 242 1.06
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 0.579 0.819 0.669- 314 0.93
295 0.487 0.833 0.654- 314 0.94
296 0.526 0.841 0.801- 315 0.98
297 0.547 0.790 0.799- 315 0.94
298 0.456 0.805 0.785- 315 0.91
299 0.628 0.796 0.532- 316 1.01
300 0.637 0.784 0.434- 316 0.97
301 0.650 0.859 0.434- 317 0.96
302 0.563 0.860 0.485- 317 0.97
303 0.570 0.847 0.387- 317 1.01
304 0.261 0.780 0.732- 318 1.09
305 0.202 0.859 0.767- 319 1.08
306 0.296 0.864 0.708- 319 1.08
307 0.398 0.801 0.418- 320 1.05
308 0.303 0.774 0.436- 320 1.06
309 0.284 0.856 0.412- 321 1.09
310 0.351 0.869 0.496- 321 1.06
311 0.255 0.842 0.513- 321 1.05
312 0.247 0.720 0.568- 214 1.01
313 0.701 0.688 0.496- 238 1.00
314 0.522 0.811 0.681- 294 0.93 295 0.94 243 1.30 315 1.49
315 0.512 0.812 0.772- 298 0.91 297 0.94 296 0.98 314 1.49
316 0.603 0.800 0.476- 300 0.97 299 1.01 244 1.25 317 1.37
317 0.596 0.844 0.444- 301 0.96 302 0.97 303 1.01 316 1.37
318 0.225 0.801 0.688- 268 1.08 304 1.09 245 1.41 319 1.50
319 0.230 0.852 0.708- 306 1.08 305 1.08 269 1.09 318 1.50
320 0.347 0.799 0.460- 307 1.05 308 1.06 321 1.44 242 1.45
321 0.307 0.844 0.471- 311 1.05 310 1.06 309 1.09 320 1.44
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.4677200000
B/A-ratio = 1.0606611705
C/A-ratio = 1.8404600032
Lattice vectors:
A1 = ( -15.4677200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.4060100000)
A3 = ( 0.0000000000, 28.4677200000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7224.0702
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
position of ions in fractional coordinates (direct lattice)
0.991790120 0.368628810 0.270360700
0.991790120 0.436546620 0.187027360
0.116790120 0.368628810 0.353694030
0.116790120 0.436546620 0.103694030
0.993067550 0.641204310 0.267674190
0.993608420 0.162981430 0.187560750
0.118190940 0.642748180 0.350474120
0.118606240 0.162984850 0.103008960
0.991867030 0.232519430 0.269403750
0.991328470 0.571999600 0.186821940
0.116889900 0.232596540 0.354333680
0.116381980 0.572272770 0.102323980
0.991790120 0.504464420 0.270360700
0.991790120 0.300711010 0.187027360
0.116790120 0.504464420 0.353694030
0.116790120 0.300711010 0.103694030
0.991790120 0.368628810 0.603694030
0.991790120 0.436546620 0.520360700
0.116790120 0.368628810 0.687027360
0.116790120 0.436546620 0.437027360
0.995628240 0.641921180 0.603051160
0.993877310 0.163058030 0.520797170
0.119414440 0.641040920 0.688778940
0.118854920 0.163098650 0.436247690
0.991826800 0.232514270 0.602789240
0.491660560 0.574641160 0.522023130
0.116810920 0.232539590 0.687780030
0.117311990 0.573708070 0.435312300
0.991790120 0.504464420 0.603694030
0.991790120 0.300711010 0.520360700
0.116790120 0.504464420 0.687027360
0.116790120 0.300711010 0.437027360
0.991790120 0.368628810 0.937027360
0.991790120 0.436546620 0.853694030
0.116790120 0.368628810 0.020360700
0.116790120 0.436546620 0.770360700
0.993585150 0.641746280 0.936270460
0.993826680 0.163076270 0.854183420
0.118203050 0.641863250 0.020995570
0.118852900 0.163049650 0.769642820
0.991854070 0.232524240 0.936229380
0.492977020 0.572282070 0.855672160
0.116832670 0.232535830 0.021192530
0.116998200 0.572042250 0.770476250
0.991790120 0.504464420 0.937027360
0.991790120 0.300711010 0.853694030
0.116790120 0.504464420 0.020360700
0.116790120 0.300711010 0.770360700
0.241790120 0.368628810 0.270360700
0.241790120 0.436546620 0.187027360
0.366790120 0.368628810 0.353694030
0.366790120 0.436546620 0.103694030
0.242896930 0.640806910 0.266225540
0.243606240 0.162986160 0.187558080
0.366011130 0.642241230 0.352111360
0.368600830 0.162990010 0.103005320
0.241880540 0.232518950 0.269408970
0.241618300 0.571713680 0.185945660
0.366892290 0.232595840 0.354337100
0.367190920 0.572345890 0.102565120
0.241790120 0.504464420 0.270360700
0.241790120 0.300711010 0.187027360
0.366790120 0.504464420 0.353694030
0.366790120 0.300711010 0.103694030
0.241790120 0.368628810 0.603694030
0.241790120 0.436546620 0.520360700
0.366790120 0.368628810 0.687027360
0.366790120 0.436546620 0.437027360
0.245945450 0.641352280 0.606814700
0.243878270 0.163093140 0.520811780
0.369067820 0.639890270 0.692817240
0.368838670 0.163112990 0.436239950
0.241834840 0.232531440 0.602845420
0.242165960 0.573252330 0.520970640
0.366856380 0.232529680 0.687786770
0.367199730 0.573244350 0.435824390
0.241790120 0.504464420 0.603694030
0.241790120 0.300711010 0.520360700
0.366790120 0.504464420 0.687027360
0.366790120 0.300711010 0.437027360
0.241790120 0.368628810 0.937027360
0.241790120 0.436546620 0.853694030
0.366790120 0.368628810 0.020360700
0.366790120 0.436546620 0.770360700
0.243494780 0.641746680 0.937359910
0.243826760 0.163095570 0.854195570
0.369029500 0.641938360 0.021128810
0.368850550 0.163036820 0.769640120
0.241853320 0.232531800 0.936278420
0.241776570 0.572327600 0.855392970
0.366855480 0.232537690 0.021191810
0.367726780 0.571089660 0.772601420
0.241790120 0.504464420 0.937027360
0.241790120 0.300711010 0.853694030
0.366790120 0.504464420 0.020360700
0.366790120 0.300711010 0.770360700
0.491790120 0.368628810 0.270360700
0.491790120 0.436546620 0.187027360
0.616790120 0.368628810 0.353694030
0.616790120 0.436546620 0.103694030
0.492627430 0.642299070 0.269671560
0.493609230 0.162998130 0.187527050
0.619429030 0.641265700 0.351559590
0.618612960 0.162990110 0.103001800
0.491867030 0.232519430 0.269403750
0.491891220 0.572631920 0.187962130
0.616889900 0.232596540 0.354333680
0.616808860 0.572415300 0.102879860
0.491790120 0.504464420 0.270360700
0.491790120 0.300711010 0.187027360
0.616790120 0.504464420 0.353694030
0.616790120 0.300711010 0.103694030
0.491790120 0.368628810 0.603694030
0.491790120 0.436546620 0.520360700
0.616790120 0.368628810 0.687027360
0.616790120 0.436546620 0.437027360
0.492812370 0.643903430 0.608268390
0.493878200 0.163086440 0.520756350
0.619977570 0.641488600 0.689385610
0.618879200 0.163122770 0.436256360
0.491826800 0.232514270 0.602789240
0.992554430 0.572615710 0.520777580
0.616810920 0.232539590 0.687780030
0.616415920 0.572934890 0.436448180
0.491790120 0.504464420 0.603694030
0.491790120 0.300711010 0.520360700
0.616790120 0.504464420 0.687027360
0.616790120 0.300711010 0.437027360
0.491790120 0.368628810 0.937027360
0.491790120 0.436546620 0.853694030
0.616790120 0.368628810 0.020360700
0.616790120 0.436546620 0.770360700
0.494182910 0.641896120 0.937011520
0.493821440 0.163087150 0.854175380
0.619112940 0.641880950 0.021186690
0.618855640 0.163055190 0.769652430
0.491854070 0.232524240 0.936229380
0.991800210 0.572323370 0.854610990
0.616832670 0.232535830 0.021192530
0.617394780 0.572032030 0.770289370
0.491790120 0.504464420 0.937027360
0.491790120 0.300711010 0.853694030
0.616790120 0.504464420 0.020360700
0.616790120 0.300711010 0.770360700
0.741790120 0.368628810 0.270360700
0.741790120 0.436546620 0.187027360
0.866790120 0.368628810 0.353694030
0.866790120 0.436546620 0.103694030
0.744407620 0.640847770 0.268012780
0.743610870 0.162991600 0.187542110
0.869038710 0.641585730 0.353389490
0.868616110 0.162985520 0.103002970
0.741880540 0.232518950 0.269408970
0.742477050 0.571880820 0.186496740
0.866892290 0.232595840 0.354337100
0.867049830 0.572196410 0.102045840
0.741790120 0.504464420 0.270360700
0.741790120 0.300711010 0.187027360
0.866790120 0.504464420 0.353694030
0.866790120 0.300711010 0.103694030
0.741790120 0.368628810 0.603694030
0.741790120 0.436546620 0.520360700
0.866790120 0.368628810 0.687027360
0.866790120 0.436546620 0.437027360
0.744368520 0.641497510 0.603865130
0.743895800 0.163085270 0.520825650
0.870066660 0.641963480 0.687335560
0.868853820 0.163095790 0.436239620
0.741834840 0.232531440 0.602845420
0.741956700 0.572476050 0.520999430
0.866856380 0.232529680 0.687786770
0.867139450 0.572536830 0.436266410
0.741790120 0.504464420 0.603694030
0.741790120 0.300711010 0.520360700
0.866790120 0.504464420 0.687027360
0.866790120 0.300711010 0.437027360
0.741790120 0.368628810 0.937027360
0.741790120 0.436546620 0.853694030
0.866790120 0.368628810 0.020360700
0.866790120 0.436546620 0.770360700
0.744062620 0.641773040 0.936480330
0.743830050 0.163095090 0.854202750
0.868726830 0.641715320 0.020689750
0.868850720 0.163031270 0.769648100
0.741853320 0.232531800 0.936278420
0.742410140 0.572394040 0.854561560
0.866855480 0.232537690 0.021191810
0.867252110 0.572556570 0.769377260
0.741790120 0.504464420 0.937027360
0.741790120 0.300711010 0.853694030
0.866790120 0.504464420 0.020360700
0.866790120 0.300711010 0.770360700
0.466386240 0.765486150 0.561126720
0.998843640 0.117207900 0.253363580
0.123836540 0.117226350 0.037176900
0.999004560 0.117227540 0.586524380
0.123890650 0.117314620 0.370433980
0.998893060 0.117260520 0.919928850
0.124012290 0.117274020 0.703825240
0.248852140 0.117204980 0.253356160
0.373816390 0.117225610 0.037174830
0.249017950 0.117281100 0.586571620
0.373854690 0.117331790 0.370412410
0.248882280 0.117269680 0.919932770
0.373994620 0.117235710 0.703853470
0.997726130 0.687041780 0.201837590
0.122252930 0.691772580 0.404967980
0.003658510 0.687870780 0.538619220
0.123490070 0.686961850 0.754832020
0.998601470 0.687617180 0.870584700
0.122471760 0.687927640 0.085975390
0.249113850 0.686814570 0.200566360
0.365276950 0.689185580 0.412776330
0.252466790 0.687560080 0.544357510
0.373225460 0.686294080 0.757963870
0.247717310 0.687688420 0.871626140
0.374041470 0.687752670 0.086635310
0.498831150 0.117227260 0.253360340
0.623803500 0.117220410 0.037184110
0.498979160 0.117286870 0.586558090
0.623839330 0.117336950 0.370427690
0.498861760 0.117270910 0.919935820
0.623976570 0.117260690 0.703852700
0.748814860 0.117209110 0.253341850
0.873819240 0.117225710 0.037175260
0.748963020 0.117236270 0.586528210
0.873833070 0.117296610 0.370449400
0.748856170 0.117264150 0.919925660
0.873973390 0.117234920 0.703869120
0.498921700 0.688010800 0.203552930
0.633433920 0.687031880 0.415097280
0.489795580 0.693724950 0.554215650
0.626433950 0.686643730 0.756633400
0.499335440 0.687691530 0.871293280
0.623968210 0.687714250 0.086877190
0.749191700 0.687209260 0.203148690
0.875257920 0.687281500 0.419314880
0.748400090 0.687130110 0.537787560
0.874420300 0.687798790 0.753304960
0.749973420 0.687635640 0.871103340
0.873008180 0.687719530 0.085896340
0.379768600 0.781268470 0.537580300
0.506182980 0.771968520 0.644024780
0.533341070 0.778012150 0.486199010
0.255608020 0.790652000 0.609303390
0.449868500 0.114749550 0.293176720
0.074896090 0.114705940 0.997358800
0.450033420 0.114823660 0.626379910
0.074898320 0.114803930 0.330659110
0.449896210 0.114777610 0.959725060
0.075061860 0.114775200 0.664019250
0.199888960 0.114699020 0.293165550
0.324879960 0.114723370 0.997345720
0.200064270 0.114797550 0.626378910
0.324871810 0.114845790 0.330613360
0.199909780 0.114757550 0.959710040
0.325059900 0.114783110 0.664015320
0.449963270 0.690493020 0.163678280
0.088790620 0.693149390 0.456183990
0.074272910 0.689180870 0.794554070
0.450197470 0.689607950 0.831264000
0.073654550 0.690118220 0.126225910
0.199515900 0.690035790 0.161620040
0.321068800 0.689585860 0.456946430
0.324132950 0.688535070 0.797937820
0.198861770 0.689545820 0.831437940
0.324841770 0.689837480 0.126691430
0.158250160 0.789242470 0.689459170
0.193810380 0.873337560 0.664328380
0.949880160 0.114687110 0.293160970
0.574876550 0.114725700 0.997345920
0.950059190 0.114732490 0.626324990
0.574871320 0.114884960 0.330607450
0.949918650 0.114734230 0.959695170
0.575047890 0.114825310 0.664012000
0.699867720 0.114731480 0.293167910
0.824886280 0.114709640 0.997351360
0.700045410 0.114791410 0.626376110
0.824870720 0.114818580 0.330638210
0.699897700 0.114757400 0.959714200
0.825044490 0.114758110 0.664043060
0.948627730 0.689723980 0.162204960
0.590851400 0.708147780 0.434163540
0.956881760 0.690491510 0.496964890
0.576573680 0.689576010 0.795350610
0.949738940 0.690073360 0.830585400
0.574984070 0.690119480 0.126753050
0.700035000 0.689762120 0.163538240
0.827155720 0.689590750 0.459807350
0.336888680 0.761703730 0.574516260
0.825613840 0.689985160 0.793350720
0.701211750 0.689607740 0.830611110
0.824246610 0.689953390 0.126085370
0.578811970 0.818536300 0.668749060
0.486981440 0.833179510 0.653841340
0.525767700 0.840713230 0.800667870
0.546656870 0.789753440 0.799151340
0.455930060 0.804850180 0.785360420
0.628379670 0.796496450 0.532409410
0.637087530 0.784465260 0.434392670
0.650209440 0.859485520 0.434061740
0.562515120 0.860223290 0.485321500
0.570351290 0.847245590 0.387437300
0.260837640 0.779643460 0.731911990
0.202341490 0.858973930 0.767059670
0.295889990 0.863572960 0.708320850
0.398480340 0.801027420 0.417940530
0.302881440 0.774489310 0.435680980
0.283538790 0.856123080 0.412272630
0.351381380 0.868634110 0.495730390
0.255215310 0.841616260 0.512511260
0.246893550 0.720414130 0.567585000
0.700843160 0.687672290 0.496072690
0.522074460 0.811133440 0.681375280
0.511849160 0.811550870 0.771927020
0.602752690 0.799889370 0.475847820
0.595644130 0.844186700 0.443862770
0.224602360 0.800737860 0.688112370
0.229547350 0.852132990 0.707751670
0.347493630 0.798857140 0.460096300
0.307292690 0.843895180 0.471439530
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)
0.99179012 0.36862881 0.27036070
0.99179012 0.43654662 0.18702736
0.11679012 0.36862881 0.35369403
0.11679012 0.43654662 0.10369403
0.99306755 0.64120431 0.26767419
0.99360842 0.16298143 0.18756075
0.11819094 0.64274818 0.35047412
0.11860624 0.16298485 0.10300896
0.99186703 0.23251943 0.26940375
0.99132847 0.57199960 0.18682194
0.11688990 0.23259654 0.35433368
0.11638198 0.57227277 0.10232398
0.99179012 0.50446442 0.27036070
0.99179012 0.30071101 0.18702736
0.11679012 0.50446442 0.35369403
0.11679012 0.30071101 0.10369403
0.99179012 0.36862881 0.60369403
0.99179012 0.43654662 0.52036070
0.11679012 0.36862881 0.68702736
0.11679012 0.43654662 0.43702736
0.99562824 0.64192118 0.60305116
0.99387731 0.16305803 0.52079717
0.11941444 0.64104092 0.68877894
0.11885492 0.16309865 0.43624769
0.99182680 0.23251427 0.60278924
0.49166056 0.57464116 0.52202313
0.11681092 0.23253959 0.68778003
0.11731199 0.57370807 0.43531230
0.99179012 0.50446442 0.60369403
0.99179012 0.30071101 0.52036070
0.11679012 0.50446442 0.68702736
0.11679012 0.30071101 0.43702736
0.99179012 0.36862881 0.93702736
0.99179012 0.43654662 0.85369403
0.11679012 0.36862881 0.02036070
0.11679012 0.43654662 0.77036070
0.99358515 0.64174628 0.93627046
0.99382668 0.16307627 0.85418342
0.11820305 0.64186325 0.02099557
0.11885290 0.16304965 0.76964282
0.99185407 0.23252424 0.93622938
0.49297702 0.57228207 0.85567216
0.11683267 0.23253583 0.02119253
0.11699820 0.57204225 0.77047625
0.99179012 0.50446442 0.93702736
0.99179012 0.30071101 0.85369403
0.11679012 0.50446442 0.02036070
0.11679012 0.30071101 0.77036070
0.24179012 0.36862881 0.27036070
0.24179012 0.43654662 0.18702736
0.36679012 0.36862881 0.35369403
0.36679012 0.43654662 0.10369403
0.24289693 0.64080691 0.26622554
0.24360624 0.16298616 0.18755808
0.36601113 0.64224123 0.35211136
0.36860083 0.16299001 0.10300532
0.24188054 0.23251895 0.26940897
0.24161830 0.57171368 0.18594566
0.36689229 0.23259584 0.35433710
0.36719092 0.57234589 0.10256512
0.24179012 0.50446442 0.27036070
0.24179012 0.30071101 0.18702736
0.36679012 0.50446442 0.35369403
0.36679012 0.30071101 0.10369403
0.24179012 0.36862881 0.60369403
0.24179012 0.43654662 0.52036070
0.36679012 0.36862881 0.68702736
0.36679012 0.43654662 0.43702736
0.24594545 0.64135228 0.60681470
0.24387827 0.16309314 0.52081178
0.36906782 0.63989027 0.69281724
0.36883867 0.16311299 0.43623995
0.24183484 0.23253144 0.60284542
0.24216596 0.57325233 0.52097064
0.36685638 0.23252968 0.68778677
0.36719973 0.57324435 0.43582439
0.24179012 0.50446442 0.60369403
0.24179012 0.30071101 0.52036070
0.36679012 0.50446442 0.68702736
0.36679012 0.30071101 0.43702736
0.24179012 0.36862881 0.93702736
0.24179012 0.43654662 0.85369403
0.36679012 0.36862881 0.02036070
0.36679012 0.43654662 0.77036070
0.24349478 0.64174668 0.93735991
0.24382676 0.16309557 0.85419557
0.36902950 0.64193836 0.02112881
0.36885055 0.16303682 0.76964012
0.24185332 0.23253180 0.93627842
0.24177657 0.57232760 0.85539297
0.36685548 0.23253769 0.02119181
0.36772678 0.57108966 0.77260142
0.24179012 0.50446442 0.93702736
0.24179012 0.30071101 0.85369403
0.36679012 0.50446442 0.02036070
0.36679012 0.30071101 0.77036070
0.49179012 0.36862881 0.27036070
0.49179012 0.43654662 0.18702736
0.61679012 0.36862881 0.35369403
0.61679012 0.43654662 0.10369403
0.49262743 0.64229907 0.26967156
0.49360923 0.16299813 0.18752705
0.61942903 0.64126570 0.35155959
0.61861296 0.16299011 0.10300180
0.49186703 0.23251943 0.26940375
0.49189122 0.57263192 0.18796213
0.61688990 0.23259654 0.35433368
0.61680886 0.57241530 0.10287986
0.49179012 0.50446442 0.27036070
0.49179012 0.30071101 0.18702736
0.61679012 0.50446442 0.35369403
0.61679012 0.30071101 0.10369403
0.49179012 0.36862881 0.60369403
0.49179012 0.43654662 0.52036070
0.61679012 0.36862881 0.68702736
0.61679012 0.43654662 0.43702736
0.49281237 0.64390343 0.60826839
0.49387820 0.16308644 0.52075635
0.61997757 0.64148860 0.68938561
0.61887920 0.16312277 0.43625636
0.49182680 0.23251427 0.60278924
0.99255443 0.57261571 0.52077758
0.61681092 0.23253959 0.68778003
0.61641592 0.57293489 0.43644818
0.49179012 0.50446442 0.60369403
0.49179012 0.30071101 0.52036070
0.61679012 0.50446442 0.68702736
0.61679012 0.30071101 0.43702736
0.49179012 0.36862881 0.93702736
0.49179012 0.43654662 0.85369403
0.61679012 0.36862881 0.02036070
0.61679012 0.43654662 0.77036070
0.49418291 0.64189612 0.93701152
0.49382144 0.16308715 0.85417538
0.61911294 0.64188095 0.02118669
0.61885564 0.16305519 0.76965243
0.49185407 0.23252424 0.93622938
0.99180021 0.57232337 0.85461099
0.61683267 0.23253583 0.02119253
0.61739478 0.57203203 0.77028937
0.49179012 0.50446442 0.93702736
0.49179012 0.30071101 0.85369403
0.61679012 0.50446442 0.02036070
0.61679012 0.30071101 0.77036070
0.74179012 0.36862881 0.27036070
0.74179012 0.43654662 0.18702736
0.86679012 0.36862881 0.35369403
0.86679012 0.43654662 0.10369403
0.74440762 0.64084777 0.26801278
0.74361087 0.16299160 0.18754211
0.86903871 0.64158573 0.35338949
0.86861611 0.16298552 0.10300297
0.74188054 0.23251895 0.26940897
0.74247705 0.57188082 0.18649674
0.86689229 0.23259584 0.35433710
0.86704983 0.57219641 0.10204584
0.74179012 0.50446442 0.27036070
0.74179012 0.30071101 0.18702736
0.86679012 0.50446442 0.35369403
0.86679012 0.30071101 0.10369403
0.74179012 0.36862881 0.60369403
0.74179012 0.43654662 0.52036070
0.86679012 0.36862881 0.68702736
0.86679012 0.43654662 0.43702736
0.74436852 0.64149751 0.60386513
0.74389580 0.16308527 0.52082565
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12.77036371 19.64230434 13.01571985
10.84614701 19.63156005 13.62701418
12.74921577 19.64139992 2.06855784
8.95290148 23.30186220 10.97150377
7.53249256 23.71872100 10.72692756
8.13242757 23.93318883 13.13576508
8.45553540 22.48247980 13.11088488
7.05219851 22.91224957 12.88463090
9.71960079 22.67443792 8.73471410
9.85429153 22.33193737 7.12665049
10.05725756 24.46759313 7.12122125
8.70082637 24.48859576 7.96218938
8.82203406 24.11915023 6.35630022
4.03456358 22.19467172 12.00775543
3.12976151 24.45302933 12.58438862
4.57674352 24.58395322 11.62071895
6.16358232 22.80342430 6.85673651
4.68488531 22.04794482 7.14778651
4.38569861 24.37187213 6.76374889
5.43506880 24.72803263 8.13295774
3.94759895 23.95889604 8.40826486
3.81888030 20.50854774 9.31180519
10.84044576 19.57646220 8.13857351
8.07530157 23.09111965 11.17864966
7.91713949 23.10300293 12.66424241
9.32320984 22.77102662 7.80676409
9.21325662 24.03207060 7.28201704
3.47408642 22.79518119 11.28917842
3.55057414 24.25828336 11.61138098
5.37493417 22.74164138 7.54834450
4.75311729 24.02377169 7.73444164
--------------------------------------------------------------------------------------------------------
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 893538. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28687. 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 1337
Maximum index for augmentation-charges 1541 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.5845103E+04 (-0.4077436E+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 = 39110.23069897
-Hartree energ DENC = -81025.98884438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.14777521
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.00420820
eigenvalues EBANDS = -368.40256507
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5845.10330722 eV
energy without entropy = 5845.10751542 energy(sigma->0) = 5845.10470996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.6753629E+04 (-0.6453724E+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 = 39110.23069897
-Hartree energ DENC = -81025.98884438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.14777521
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02845975
eigenvalues EBANDS = -7122.06387052
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -908.52533027 eV
energy without entropy = -908.55379003 energy(sigma->0) = -908.53481686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.9143135E+03 (-0.9035046E+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 = 39110.23069897
-Hartree energ DENC = -81025.98884438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.14777521
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02557477
eigenvalues EBANDS = -8036.37451404
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1822.83885877 eV
energy without entropy = -1822.86443355 energy(sigma->0) = -1822.84738370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4142734E+02 (-0.4122628E+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 = 39110.23069897
-Hartree energ DENC = -81025.98884438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.14777521
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02605679
eigenvalues EBANDS = -8077.80233903
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1864.26620174 eV
energy without entropy = -1864.29225853 energy(sigma->0) = -1864.27488733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1682744E+01 (-0.1681168E+01)
number of electron 1184.0000284 magnetization
augmentation part -1.1467630 magnetization
Broyden mixing:
rms(total) = 0.77216E+01 rms(broyden)= 0.77169E+01
rms(prec ) = 0.79637E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -81025.98884438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -80.14777521
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02609637
eigenvalues EBANDS = -8079.48512243
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1865.94894555 eV
energy without entropy = -1865.97504193 energy(sigma->0) = -1865.95764435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1054450E+03 (-0.3747633E+02)
number of electron 1184.0000314 magnetization
augmentation part -6.1240909 magnetization
Broyden mixing:
rms(total) = 0.46782E+01 rms(broyden)= 0.46769E+01
rms(prec ) = 0.47346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82237.30368526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.38271833
PAW double counting = 62656.43534021 -59385.64080134
entropy T*S EENTRO = 0.04324504
eigenvalues EBANDS = -6824.25389631
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1760.50396103 eV
energy without entropy = -1760.54720607 energy(sigma->0) = -1760.51837604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.2094774E+01 (-0.8922872E+01)
number of electron 1184.0000300 magnetization
augmentation part -8.5481234 magnetization
Broyden mixing:
rms(total) = 0.20269E+01 rms(broyden)= 0.20263E+01
rms(prec ) = 0.20695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.2656 1.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82616.35750606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.87322116
PAW double counting = 96938.40984777 -93673.39671110
entropy T*S EENTRO = 0.01705199
eigenvalues EBANDS = -6467.78820938
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1758.40918733 eV
energy without entropy = -1758.42623932 energy(sigma->0) = -1758.41487133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.2389519E+01 (-0.1563505E+01)
number of electron 1184.0000293 magnetization
augmentation part -7.5785678 magnetization
Broyden mixing:
rms(total) = 0.84513E+00 rms(broyden)= 0.84491E+00
rms(prec ) = 0.87097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.2408 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82660.09375524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.09335261
PAW double counting = 108639.77505766 -105374.73656471
entropy T*S EENTRO = 0.03348106
eigenvalues EBANDS = -6427.92435778
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1756.01966810 eV
energy without entropy = -1756.05314917 energy(sigma->0) = -1756.03082846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.5025174E+00 (-0.5014081E+00)
number of electron 1184.0000297 magnetization
augmentation part -7.2906206 magnetization
Broyden mixing:
rms(total) = 0.24240E+00 rms(broyden)= 0.24224E+00
rms(prec ) = 0.25415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
2.4765 1.0914 1.0914 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82874.15626944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.37516838
PAW double counting = 118783.01564699 -115520.74796442
entropy T*S EENTRO = 0.17370721
eigenvalues EBANDS = -6228.01055768
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.51715067 eV
energy without entropy = -1755.69085788 energy(sigma->0) = -1755.57505307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.3090257E-01 (-0.1293073E+00)
number of electron 1184.0000297 magnetization
augmentation part -7.5705276 magnetization
Broyden mixing:
rms(total) = 0.16997E+00 rms(broyden)= 0.16985E+00
rms(prec ) = 0.17907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
2.3486 1.4441 1.0524 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82943.81161228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.32758689
PAW double counting = 121037.92702187 -117775.91217230
entropy T*S EENTRO = 0.16731456
eigenvalues EBANDS = -6162.07931028
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.54805324 eV
energy without entropy = -1755.71536780 energy(sigma->0) = -1755.60382476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.1334521E-01 (-0.3081303E-01)
number of electron 1184.0000297 magnetization
augmentation part -7.5325183 magnetization
Broyden mixing:
rms(total) = 0.71108E-01 rms(broyden)= 0.71028E-01
rms(prec ) = 0.79417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
2.4216 1.6226 0.9835 0.9835 1.0782 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82948.69788035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.31182001
PAW double counting = 119994.49419347 -116731.72324297
entropy T*S EENTRO = 0.02251719
eigenvalues EBANDS = -6156.80192409
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56139844 eV
energy without entropy = -1755.58391564 energy(sigma->0) = -1755.56890418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.2703833E-02 (-0.8721622E-02)
number of electron 1184.0000297 magnetization
augmentation part -7.4871765 magnetization
Broyden mixing:
rms(total) = 0.53694E-01 rms(broyden)= 0.53678E-01
rms(prec ) = 0.60906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.3660 2.3660 1.0348 1.1078 1.1078 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82969.72351335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.95061138
PAW double counting = 119967.50049026 -116704.61923884
entropy T*S EENTRO = 0.02261620
eigenvalues EBANDS = -6136.52818622
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56410228 eV
energy without entropy = -1755.58671848 energy(sigma->0) = -1755.57164101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1778890E-02 (-0.4493311E-02)
number of electron 1184.0000296 magnetization
augmentation part -7.5149982 magnetization
Broyden mixing:
rms(total) = 0.23442E-01 rms(broyden)= 0.23405E-01
rms(prec ) = 0.30634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5436 2.0800 1.5965 0.9200 1.0845 1.0845 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -82999.28520872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.55626884
PAW double counting = 119915.35757036 -116652.35561899
entropy T*S EENTRO = 0.02044879
eigenvalues EBANDS = -6107.68890196
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56232339 eV
energy without entropy = -1755.58277218 energy(sigma->0) = -1755.56913965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) :-0.1189144E-02 (-0.7269159E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.5103436 magnetization
Broyden mixing:
rms(total) = 0.19379E-01 rms(broyden)= 0.19366E-01
rms(prec ) = 0.25647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.6943 2.3973 1.4536 1.1287 1.1287 0.9492 0.9492 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83012.03717120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.76214465
PAW double counting = 119853.61486710 -116590.61871014
entropy T*S EENTRO = 0.02058178
eigenvalues EBANDS = -6095.13834301
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56351253 eV
energy without entropy = -1755.58409431 energy(sigma->0) = -1755.57037312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1112892E-02 (-0.6694168E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.5114584 magnetization
Broyden mixing:
rms(total) = 0.21839E-01 rms(broyden)= 0.21718E-01
rms(prec ) = 0.27242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.6902 2.4179 1.4375 1.1249 1.1249 0.9522 0.9522 0.9274 0.9274 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83026.26353455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.85141883
PAW double counting = 119728.19132667 -116465.15808681
entropy T*S EENTRO = 0.02611361
eigenvalues EBANDS = -6081.04498147
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56462542 eV
energy without entropy = -1755.59073904 energy(sigma->0) = -1755.57332996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) : 0.1243000E-03 (-0.3603938E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.5037718 magnetization
Broyden mixing:
rms(total) = 0.24752E-01 rms(broyden)= 0.24732E-01
rms(prec ) = 0.30210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.6981 2.4063 1.4634 1.1247 1.1247 0.9495 0.9495 0.9260 0.9260 0.1244
0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83026.92578923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.84978628
PAW double counting = 119724.37792743 -116461.34353305
entropy T*S EENTRO = 0.02765753
eigenvalues EBANDS = -6080.38366837
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56450112 eV
energy without entropy = -1755.59215865 energy(sigma->0) = -1755.57372030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2100917E-03 (-0.1063509E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.5031676 magnetization
Broyden mixing:
rms(total) = 0.24592E-01 rms(broyden)= 0.24591E-01
rms(prec ) = 0.30091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.6600 2.5311 1.4089 1.1358 1.1358 0.9494 0.9494 0.9120 0.9120 0.5799
0.5799 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83027.02739569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.85514294
PAW double counting = 119729.00575730 -116465.97267159
entropy T*S EENTRO = 0.02767767
eigenvalues EBANDS = -6080.28591995
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56429103 eV
energy without entropy = -1755.59196870 energy(sigma->0) = -1755.57351692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1144181E-02 (-0.7869376E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.4952666 magnetization
Broyden mixing:
rms(total) = 0.24659E-01 rms(broyden)= 0.24653E-01
rms(prec ) = 0.29398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.8032 2.4472 0.9262 1.7161 0.8606 0.8606 1.1450 1.1450 0.8797 0.8797
0.9329 0.9329 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83026.76732776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.79626345
PAW double counting = 119644.05292327 -116380.99938691
entropy T*S EENTRO = 0.02589180
eigenvalues EBANDS = -6080.50691736
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.56543521 eV
energy without entropy = -1755.59132701 energy(sigma->0) = -1755.57406581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.6213061E-02 (-0.7954132E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.4758798 magnetization
Broyden mixing:
rms(total) = 0.39906E-01 rms(broyden)= 0.39831E-01
rms(prec ) = 0.42208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.9179 2.4863 0.9615 0.8282 0.8282 1.3526 1.3526 1.0822 1.0822 0.9342
0.8699 0.8699 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83031.79430923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.76106287
PAW double counting = 119456.43273495 -116193.36272420
entropy T*S EENTRO = 0.02045277
eigenvalues EBANDS = -6075.46198372
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.57164827 eV
energy without entropy = -1755.59210104 energy(sigma->0) = -1755.57846586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1315466E-02 (-0.3984523E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.4807549 magnetization
Broyden mixing:
rms(total) = 0.34605E-01 rms(broyden)= 0.34592E-01
rms(prec ) = 0.36591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.8557 2.4872 0.9765 0.9611 0.9611 1.3639 1.3639 0.9790 0.9790 0.8805
0.8805 1.0093 0.9212 0.9212 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83037.84472722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.86814619
PAW double counting = 119556.40837800 -116293.35014621
entropy T*S EENTRO = 0.02074675
eigenvalues EBANDS = -6069.50847953
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.57296374 eV
energy without entropy = -1755.59371049 energy(sigma->0) = -1755.57987932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4503487E-03 (-0.7654623E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.4954574 magnetization
Broyden mixing:
rms(total) = 0.17877E-01 rms(broyden)= 0.17856E-01
rms(prec ) = 0.19655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.9827 2.4068 0.9843 1.0114 1.0114 1.4348 1.4348 1.0730 1.0730 0.9153
0.9153 0.9269 0.9269 0.7418 0.7418 0.6825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83042.51793654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.98729719
PAW double counting = 119698.18111641 -116435.15097765
entropy T*S EENTRO = 0.02206762
eigenvalues EBANDS = -6064.92809940
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.57341409 eV
energy without entropy = -1755.59548171 energy(sigma->0) = -1755.58076996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.2031030E-02 (-0.2511891E-03)
number of electron 1184.0000296 magnetization
augmentation part -7.4987540 magnetization
Broyden mixing:
rms(total) = 0.93954E-02 rms(broyden)= 0.93684E-02
rms(prec ) = 0.11181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
3.1157 2.4961 0.9880 1.9274 1.9274 1.0274 1.0274 0.8680 0.8680 1.1153
1.1153 0.8813 0.8813 1.0003 0.8303 0.8303 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83047.12261551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.05289918
PAW double counting = 119751.55736354 -116488.53375759
entropy T*S EENTRO = 0.02520233
eigenvalues EBANDS = -6060.38765537
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.57544512 eV
energy without entropy = -1755.60064745 energy(sigma->0) = -1755.58384589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5727246E-02 (-0.4091491E-03)
number of electron 1184.0000297 magnetization
augmentation part -7.5064655 magnetization
Broyden mixing:
rms(total) = 0.13061E-01 rms(broyden)= 0.13002E-01
rms(prec ) = 0.13972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
4.2825 0.9868 2.4004 2.1179 2.1179 1.0101 1.0101 1.0508 1.0508 1.0013
1.0013 1.0378 1.0378 0.8212 0.8212 0.8631 0.8631 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83059.59927265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.20974402
PAW double counting = 119873.04074966 -116610.05116494
entropy T*S EENTRO = 0.03444599
eigenvalues EBANDS = -6048.04879274
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58117236 eV
energy without entropy = -1755.61561836 energy(sigma->0) = -1755.59265436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2030300E-02 (-0.1444338E-03)
number of electron 1184.0000297 magnetization
augmentation part -7.5143875 magnetization
Broyden mixing:
rms(total) = 0.15819E-01 rms(broyden)= 0.15805E-01
rms(prec ) = 0.16395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
5.0359 2.7084 2.3760 0.9870 1.7096 1.0261 1.0261 1.0606 1.0606 0.9492
0.9492 0.8754 0.8754 1.0065 1.0065 1.0208 0.8136 0.6942 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83064.52924522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.24324543
PAW double counting = 119889.23477196 -116626.24921259
entropy T*S EENTRO = 0.02674396
eigenvalues EBANDS = -6043.14262451
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58320266 eV
energy without entropy = -1755.60994662 energy(sigma->0) = -1755.59211732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.8616782E-03 (-0.6020088E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.5099891 magnetization
Broyden mixing:
rms(total) = 0.12069E-01 rms(broyden)= 0.12067E-01
rms(prec ) = 0.12499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
5.5231 2.7894 0.9870 2.3547 1.0398 1.0398 1.1577 1.1577 1.3870 0.8795
0.8795 1.1142 1.1142 1.1519 0.8947 0.8947 0.7734 0.7734 0.8041 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83065.58083436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.20121328
PAW double counting = 119851.06200295 -116588.07205832
entropy T*S EENTRO = 0.02688189
eigenvalues EBANDS = -6042.05438808
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58406434 eV
energy without entropy = -1755.61094624 energy(sigma->0) = -1755.59302497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.2386843E-03 (-0.7912143E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.5036004 magnetization
Broyden mixing:
rms(total) = 0.50322E-02 rms(broyden)= 0.50283E-02
rms(prec ) = 0.52778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
5.7034 2.8759 0.9870 2.3484 1.0454 1.0454 1.1336 1.1336 1.2902 1.2902
0.9397 0.9397 1.1159 1.1159 0.8663 0.8663 0.7346 0.7346 0.7872 0.7872
0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83065.45563143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.15876102
PAW double counting = 119799.27793688 -116536.27720806
entropy T*S EENTRO = 0.02668135
eigenvalues EBANDS = -6042.14796108
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58430303 eV
energy without entropy = -1755.61098438 energy(sigma->0) = -1755.59319681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.3719017E-03 (-0.1505342E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.5022673 magnetization
Broyden mixing:
rms(total) = 0.28647E-02 rms(broyden)= 0.28637E-02
rms(prec ) = 0.30676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
6.4541 2.8869 2.3659 0.9871 1.7361 1.7361 1.0345 1.0345 1.1072 1.1072
1.0925 1.0925 0.7894 0.7894 0.9007 0.9007 0.9417 0.9417 0.9220 0.9220
0.6978 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83065.55235311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.14212081
PAW double counting = 119786.85831836 -116523.85277971
entropy T*S EENTRO = 0.02698660
eigenvalues EBANDS = -6042.04008618
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58467493 eV
energy without entropy = -1755.61166153 energy(sigma->0) = -1755.59367046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5289313E-03 (-0.1740520E-04)
number of electron 1184.0000296 magnetization
augmentation part -7.4990735 magnetization
Broyden mixing:
rms(total) = 0.19976E-02 rms(broyden)= 0.19940E-02
rms(prec ) = 0.21655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
7.1459 2.9747 0.9871 2.3557 1.8923 1.8923 1.0327 1.0327 1.1901 1.1901
1.0452 1.0452 0.8526 0.8526 0.8873 0.8873 0.9642 0.9642 0.8876 0.8876
0.7820 0.7820 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83065.67081061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.11315792
PAW double counting = 119757.36449937 -116494.34867840
entropy T*S EENTRO = 0.02747547
eigenvalues EBANDS = -6041.90396590
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58520386 eV
energy without entropy = -1755.61267933 energy(sigma->0) = -1755.59436235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.3735612E-03 (-0.3791037E-05)
number of electron 1184.0000296 magnetization
augmentation part -7.4992207 magnetization
Broyden mixing:
rms(total) = 0.15248E-02 rms(broyden)= 0.15245E-02
rms(prec ) = 0.16451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
7.4343 3.1743 0.9871 2.3585 2.2119 1.0322 1.0322 1.2637 1.2637 1.0014
1.0014 1.2723 1.1930 1.1930 0.7921 0.7921 0.8727 0.8727 0.9570 0.9570
0.9642 0.9642 0.7192 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.10353617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.11803558
PAW double counting = 119766.56963837 -116503.55404458
entropy T*S EENTRO = 0.02750424
eigenvalues EBANDS = -6041.47629316
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58557742 eV
energy without entropy = -1755.61308166 energy(sigma->0) = -1755.59474550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.2515438E-03 (-0.8765353E-05)
number of electron 1184.0000296 magnetization
augmentation part -7.5012387 magnetization
Broyden mixing:
rms(total) = 0.15373E-02 rms(broyden)= 0.15359E-02
rms(prec ) = 0.16168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
7.4830 3.2000 0.9871 2.4373 1.9796 1.9796 1.0334 1.0334 1.3330 1.3330
1.0744 1.0744 0.8068 0.8068 1.0970 1.0970 0.8815 0.8815 0.9135 0.9135
0.9939 0.8073 0.8073 0.6801 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.45858184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.12840651
PAW double counting = 119779.79633587 -116516.78328282
entropy T*S EENTRO = 0.02735314
eigenvalues EBANDS = -6041.12917813
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58582896 eV
energy without entropy = -1755.61318211 energy(sigma->0) = -1755.59494668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1185
total energy-change (2. order) :-0.8168568E-04 (-0.1494759E-05)
number of electron 1184.0000296 magnetization
augmentation part -7.5011073 magnetization
Broyden mixing:
rms(total) = 0.10130E-02 rms(broyden)= 0.10118E-02
rms(prec ) = 0.10636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.6652 3.5692 2.5782 0.9871 2.2167 1.7644 1.0324 1.0324 1.4496 1.4496
1.1551 1.1551 1.1179 1.1179 0.8838 0.8838 0.8938 0.8938 0.7853 0.7853
1.0002 0.9046 0.9046 0.8369 0.7271 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.36430326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.12097013
PAW double counting = 119771.21249136 -116508.19791882
entropy T*S EENTRO = 0.02698606
eigenvalues EBANDS = -6041.21725440
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58591065 eV
energy without entropy = -1755.61289671 energy(sigma->0) = -1755.59490600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.1006794E-03 (-0.3757575E-05)
number of electron 1184.0000296 magnetization
augmentation part -7.5003330 magnetization
Broyden mixing:
rms(total) = 0.77845E-03 rms(broyden)= 0.77544E-03
rms(prec ) = 0.81451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.6480 3.5955 2.4795 0.9871 2.3163 1.6078 1.6078 1.0326 1.0326 1.4806
1.1428 1.1428 1.1257 1.1257 0.9010 0.9010 0.9031 0.9031 0.7937 0.7937
1.0366 0.8938 0.8938 0.7603 0.7603 0.5963 0.5963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.37246840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.11760927
PAW double counting = 119765.95027475 -116502.93523393
entropy T*S EENTRO = 0.02663807
eigenvalues EBANDS = -6041.20594938
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58601133 eV
energy without entropy = -1755.61264940 energy(sigma->0) = -1755.59489069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1985599E-04 (-0.5115779E-06)
number of electron 1184.0000296 magnetization
augmentation part -7.5005493 magnetization
Broyden mixing:
rms(total) = 0.53867E-03 rms(broyden)= 0.53853E-03
rms(prec ) = 0.57029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
8.0226 3.7633 0.9871 2.4514 2.4514 2.0532 2.0532 1.0324 1.0324 1.1129
1.1129 1.0616 1.0616 1.1896 1.1896 0.9266 0.9266 0.8363 0.8363 0.8526
0.8526 0.9100 0.9100 0.9013 0.9013 0.8731 0.7111 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.44631993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.12153386
PAW double counting = 119769.22671277 -116506.21286879
entropy T*S EENTRO = 0.02667210
eigenvalues EBANDS = -6041.13487950
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58603119 eV
energy without entropy = -1755.61270329 energy(sigma->0) = -1755.59492189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.3394987E-04 (-0.3662564E-06)
number of electron 1184.0000296 magnetization
augmentation part -7.5008437 magnetization
Broyden mixing:
rms(total) = 0.40937E-03 rms(broyden)= 0.40928E-03
rms(prec ) = 0.43210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
8.0796 3.9252 2.6887 0.9871 2.3627 2.2094 2.2094 1.0325 1.0325 1.2017
1.2017 1.1076 1.1076 1.1582 1.1582 0.9226 0.9226 0.8017 0.8017 0.9003
0.9003 0.9574 0.9574 0.9000 0.9000 0.7727 0.7727 0.7013 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.50195162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.12249918
PAW double counting = 119769.94612339 -116506.93284023
entropy T*S EENTRO = 0.02669069
eigenvalues EBANDS = -6041.07970482
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58606514 eV
energy without entropy = -1755.61275582 energy(sigma->0) = -1755.59496203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) :-0.1462728E-04 (-0.1517315E-06)
number of electron 1184.0000296 magnetization
augmentation part -7.5008729 magnetization
Broyden mixing:
rms(total) = 0.36136E-03 rms(broyden)= 0.36124E-03
rms(prec ) = 0.37683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
8.2162 4.1391 2.5978 2.5978 0.9871 2.2538 2.2538 1.0325 1.0325 1.3041
1.3041 1.1045 1.1045 0.9911 0.9911 1.1125 1.1125 1.0588 1.0588 0.8161
0.8161 0.9098 0.9098 0.9808 0.8576 0.8576 0.8110 0.8110 0.6969 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.49143547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.12190405
PAW double counting = 119770.14661668 -116507.13321895
entropy T*S EENTRO = 0.02674990
eigenvalues EBANDS = -6041.08981426
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58607976 eV
energy without entropy = -1755.61282967 energy(sigma->0) = -1755.59499640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.9017793E-05 (-0.1101746E-06)
number of electron 1184.0000296 magnetization
augmentation part -7.5008729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 39110.23069897
-Hartree energ DENC = -83066.45074811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.11950978
PAW double counting = 119769.23697517 -116506.22282562
entropy T*S EENTRO = 0.02673273
eigenvalues EBANDS = -6041.12885102
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1755.58608878 eV
energy without entropy = -1755.61282151 energy(sigma->0) = -1755.59499969
--------------------------------------------------------------------------------------------------------
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 -87.5613 2 -87.5420 3 -87.5684 4 -87.5445 5 -87.7620
6 -87.9614 7 -87.6531 8 -87.9605 9 -87.5596 10 -87.4557
11 -87.5614 12 -87.4750 13 -87.5384 14 -87.5789 15 -87.5520
16 -87.5803 17 -87.5667 18 -87.5556 19 -87.5648 20 -87.5633
21 -87.8163 22 -87.9624 23 -87.8143 24 -87.9630 25 -87.5599
26 -87.5228 27 -87.5590 28 -87.4864 29 -87.5437 30 -87.5810
31 -87.5420 32 -87.5828 33 -87.5647 34 -87.5474 35 -87.5636
36 -87.5471 37 -87.9011 38 -87.9593 39 -87.8927 40 -87.9590
41 -87.5602 42 -87.4794 43 -87.5602 44 -87.4804 45 -87.5258
46 -87.5806 47 -87.5139 48 -87.5809 49 -87.5626 50 -87.5411
51 -87.5678 52 -87.5511 53 -87.7225 54 -87.9636 55 -87.7194
56 -87.9636 57 -87.5608 58 -87.4322 59 -87.5630 60 -87.5014
61 -87.5342 62 -87.5794 63 -87.5442 64 -87.5820 65 -87.5732
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191 -87.5185 192 -87.5824 193 -90.1241 194 -74.7701 195 -74.7647
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206 -74.6494 207 -74.1303 208 -74.5294 209 -74.6242 210 -74.7035
211 -74.6856 212 -74.6743 213 -74.2410 214 -74.8016 215 -74.6910
216 -74.7062 217 -74.6940 218 -74.7820 219 -74.7736 220 -74.7878
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261 -38.0448 262 -38.0186 263 -38.0464 264 -37.8792 265 -38.0031
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316 -53.7108 317 -52.0528 318 -52.0251 319 -51.2361 320 -54.8272
321 -52.3137
E-fermi : 2.0060 XC(G=0): -6.6304 alpha+bet : -7.3177
k-point 1 : 0.0000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 517.66239 517.66239 517.66239
Ewald 57777.40403-77462.64960 58794.92608 -128.42008 -87.17620 -616.86060
Hartree 71361.95480-58827.92716 70532.51455 -134.96881 -111.36640 -498.56971
E(xc) -4353.87914 -4359.73318 -4347.67330 0.15365 0.17610 -0.94589
Local ************121288.08289************ 271.04618 208.47316 1094.07148
n-local 5871.97849 5857.08643 5887.70804 -0.99164 0.92232 5.10454
augment -769.16054 -744.59311 -767.92108 -0.06678 -0.96293 1.36637
Kinetic 13599.13356 13727.84477 13303.67414 -2.27470 -9.59236 19.19740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 52.5340078 -4.2265670 -58.9874802 4.4778133 0.4736925 3.3635884
in kB 11.6511598 -0.9373815 -13.0824315 0.9931037 0.1050570 0.7459874
external PRESSURE = -0.7895511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
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length of vectors
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-.779E+02 -.917E+02 0.297E+02 0.906E+02 0.982E+02 -.315E+02 -.680E+01 -.368E+01 0.151E+01 0.188E-03 -.489E-05 -.730E-04
0.106E+02 -.113E+03 -.243E+02 -.181E+02 0.121E+03 0.335E+02 0.403E+01 -.352E+01 -.555E+01 -.134E-03 -.105E-03 0.123E-03
0.689E+01 -.772E+02 0.886E+02 -.116E+02 0.778E+02 -.982E+02 0.250E+01 -.844E+00 0.640E+01 -.816E-04 -.987E-04 -.175E-03
-.609E+01 -.460E+02 -.701E+02 0.910E+01 0.427E+02 0.744E+02 -.288E+01 0.319E+01 -.362E+01 -.848E-04 0.966E-04 -.393E-03
0.375E+02 -.677E+02 -.724E+02 -.401E+02 0.690E+02 0.784E+02 0.226E+01 -.108E+01 -.518E+01 0.339E-04 -.290E-03 -.140E-03
-.382E+02 -.852E+02 -.269E+02 0.445E+02 0.874E+02 0.269E+02 -.546E+01 -.174E+01 -.500E-01 -.156E-03 -.430E-03 -.786E-04
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0.613E+02 -.431E+02 0.683E+02 -.665E+02 0.377E+02 -.711E+02 0.432E+01 0.416E+01 0.273E+01 -.427E-04 -.665E-05 0.277E-03
0.393E+02 -.821E+02 0.751E+02 -.412E+02 0.841E+02 -.801E+02 0.197E+01 -.186E+01 0.484E+01 -.803E-04 -.199E-03 0.421E-04
-.205E+02 -.113E+03 -.121E+01 0.253E+02 0.119E+03 0.391E+01 -.379E+01 -.414E+01 -.238E+01 -.882E-04 -.333E-03 0.948E-04
0.742E+02 -.838E+02 -.486E+01 -.804E+02 0.832E+02 0.101E+02 0.489E+01 0.453E+00 -.428E+01 -.467E-04 -.417E-03 0.263E-03
0.379E+02 -.118E+03 -.213E+02 -.390E+02 0.124E+03 0.239E+02 0.714E+00 -.649E+01 -.246E+01 0.539E-05 0.864E-03 0.332E-03
0.251E+02 -.700E+02 0.365E+02 -.301E+02 0.703E+02 -.413E+02 0.514E+01 -.292E+00 0.491E+01 -.130E-03 0.231E-04 -.587E-04
-.107E+03 -.425E+03 -.137E+03 0.108E+03 0.432E+03 0.147E+03 -.244E+01 -.748E+01 -.323E+01 -.635E-03 -.670E-03 0.977E-04
-.508E+02 -.326E+03 -.196E+03 0.528E+02 0.328E+03 0.191E+03 0.702E+00 0.838E+00 -.178E+01 -.357E-03 -.376E-03 -.220E-03
-.257E+03 -.322E+03 0.715E+02 0.267E+03 0.327E+03 -.711E+02 -.656E+01 -.411E+01 0.905E+00 -.928E-03 -.904E-03 0.252E-03
-.984E+02 -.368E+03 0.129E+03 0.973E+02 0.367E+03 -.130E+03 -.336E+00 0.690E+00 -.132E-02 -.149E-03 -.586E-03 -.457E-04
0.144E+03 -.263E+03 -.167E+03 -.146E+03 0.263E+03 0.170E+03 0.195E+01 -.709E+00 -.408E+01 0.457E-03 -.684E-03 -.163E-02
0.814E+02 -.319E+03 -.110E+03 -.817E+02 0.318E+03 0.109E+03 0.174E+00 0.111E+01 0.574E+00 0.864E-05 -.171E-02 -.488E-03
0.781E+02 -.295E+03 0.236E+03 -.827E+02 0.299E+03 -.246E+03 0.367E+01 -.377E+01 0.873E+01 -.351E-03 -.734E-03 0.136E-02
0.116E+03 -.373E+03 0.122E+03 -.119E+03 0.375E+03 -.121E+03 0.226E+01 -.108E+01 -.198E+01 -.377E-03 -.126E-02 0.728E-03
-----------------------------------------------------------------------------------------------
0.856E+03 -.237E+02 -.630E+02 0.102E-11 -.716E-11 -.725E-12 -.856E+03 0.235E+02 0.630E+02 -.929E-02 0.933E-02 0.300E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.34073 10.49402 4.43554 0.000095 -0.010381 0.000943
15.34073 12.42749 3.06837 -0.003391 -0.003396 0.002295
1.80648 10.49402 5.80271 0.002012 -0.015274 -0.009502
1.80648 12.42749 1.70121 -0.006373 0.021443 0.018996
15.36049 18.25362 4.39147 -0.008922 -0.001540 -0.001326
15.36886 4.63971 3.07712 0.006813 -0.016721 0.000206
1.82814 18.29758 5.74988 -0.003877 -0.030228 -0.015876
1.83457 4.63981 1.68997 -0.000188 0.007543 0.000638
15.34192 6.61930 4.41984 0.004536 -0.001640 -0.006077
15.33359 16.28352 3.06500 -0.005802 -0.004452 -0.003532
1.80802 6.62149 5.81320 0.000839 -0.002708 0.021090
1.80016 16.29130 1.67873 -0.002093 0.001978 0.001888
15.34073 14.36095 4.43554 -0.007198 -0.067670 0.017150
15.34073 8.56056 3.06837 -0.008301 0.013592 -0.025128
1.80648 14.36095 5.80271 0.020889 0.137203 0.020204
1.80648 8.56056 1.70121 0.002183 0.014735 0.026032
15.34073 10.49402 9.90421 0.000073 -0.014921 0.011680
15.34073 12.42749 8.53704 0.005464 0.010039 -0.003051
1.80648 10.49402 11.27138 -0.001196 -0.009497 -0.006126
1.80648 12.42749 7.16988 -0.009297 0.023558 0.013770
15.40010 18.27403 9.89366 -0.007953 0.025594 0.002329
15.37302 4.64189 8.54420 -0.006366 0.006002 0.003203
1.84707 18.24897 11.30011 -0.014317 0.125030 0.042965
1.83841 4.64305 7.15708 0.000356 -0.001257 -0.004309
15.34130 6.61915 9.88937 0.003207 0.012860 -0.000213
7.60487 16.35872 8.56432 -0.005937 0.010943 0.008820
1.80680 6.61987 11.28373 0.003087 0.002280 0.003165
1.81455 16.33216 7.14174 -0.002201 0.000623 0.014603
15.34073 14.36095 9.90421 0.007986 0.017949 -0.005210
15.34073 8.56056 8.53704 0.000390 0.007937 -0.026080
1.80648 14.36095 11.27138 0.003449 -0.061409 -0.021037
1.80648 8.56056 7.16988 -0.008639 0.013521 0.015728
15.34073 10.49402 15.37288 -0.000225 -0.007744 0.007750
15.34073 12.42749 14.00571 0.004544 0.019911 -0.012732
1.80648 10.49402 0.33404 0.001470 -0.011423 -0.015715
1.80648 12.42749 12.63855 0.005886 0.002039 0.001574
15.36850 18.26905 15.36046 0.006220 0.026293 -0.026165
15.37223 4.64241 14.01374 0.000417 0.003999 0.006797
1.82833 18.27238 0.34445 -0.011389 -0.007753 -0.014078
1.83838 4.64165 12.62677 -0.002591 0.015136 0.000476
15.34172 6.61943 15.35979 0.001622 0.011586 -0.007478
7.62523 16.29157 14.03817 0.001565 0.001230 -0.019153
1.80714 6.61976 0.34768 0.000520 -0.001238 -0.001750
1.80970 16.28474 12.64044 0.018308 -0.007704 -0.003071
15.34073 14.36095 15.37288 -0.004564 -0.082977 0.056311
15.34073 8.56056 14.00571 0.005518 0.007702 -0.015390
1.80648 14.36095 0.33404 -0.016842 -0.103719 -0.103510
1.80648 8.56056 12.63855 0.004002 0.005820 0.014743
3.73994 10.49402 4.43554 0.003408 -0.014377 -0.003788
3.73994 12.42749 3.06837 -0.002512 0.004365 0.004106
5.67341 10.49402 5.80271 -0.001149 -0.016182 -0.002768
5.67341 12.42749 1.70121 0.003840 0.014534 0.016804
3.75706 18.24231 4.36770 -0.001177 -0.025570 -0.001043
3.76803 4.63984 3.07708 0.006032 -0.014412 -0.001604
5.66136 18.28314 5.77674 0.000077 0.003508 0.043442
5.70141 4.63995 1.68991 -0.000298 0.010010 0.002743
3.74134 6.61928 4.41993 0.002070 -0.001500 -0.006797
3.73728 16.27538 3.05063 -0.015965 -0.000960 0.008195
5.67499 6.62147 5.81326 0.000442 -0.000702 0.021103
5.67961 16.29338 1.68268 -0.000552 0.011469 0.011489
3.73994 14.36095 4.43554 -0.006419 -0.071272 -0.004635
3.73994 8.56056 3.06837 -0.008894 0.012399 -0.024305
5.67341 14.36095 5.80271 0.009338 0.078641 0.035127
5.67341 8.56056 1.70121 0.002738 0.015611 0.027560
3.73994 10.49402 9.90421 -0.000179 -0.011940 0.025133
3.73994 12.42749 8.53704 0.009252 0.020450 -0.027568
5.67341 10.49402 11.27138 -0.001797 -0.010665 0.000545
5.67341 12.42749 7.16988 -0.005355 0.014832 -0.001815
3.80422 18.25784 9.95541 -0.032248 -0.326643 0.363418
3.77224 4.64289 8.54444 -0.008694 0.009719 -0.000431
5.70864 18.21622 11.36637 0.069239 -0.143907 0.035683
5.70509 4.64345 7.15696 0.000476 0.002868 -0.002561
3.74063 6.61964 9.89029 0.001819 0.013807 -0.001389
3.74576 16.31919 8.54705 0.000280 0.039525 -0.033233
5.67443 6.61959 11.28384 -0.000571 0.002950 0.003757
5.67974 16.31896 7.15014 0.025831 -0.004361 0.015922
3.73994 14.36095 9.90421 -0.001352 0.141164 0.002491
3.73994 8.56056 8.53704 0.001639 0.010856 -0.031798
5.67341 14.36095 11.27138 0.019305 -0.087668 0.000347
5.67341 8.56056 7.16988 -0.007678 0.012371 0.012759
3.73994 10.49402 15.37288 -0.000718 -0.005871 0.009113
3.73994 12.42749 14.00571 0.012898 0.012001 -0.009973
5.67341 10.49402 0.33404 0.003253 -0.012631 -0.017452
5.67341 12.42749 12.63855 0.003707 -0.008094 -0.014637
3.76631 18.26906 15.37834 -0.002035 0.016860 -0.053003
3.77144 4.64296 14.01394 -0.001082 0.003018 0.005652
5.70804 18.27452 0.34664 -0.005706 -0.016340 -0.020061
5.70528 4.64129 12.62672 -0.003319 0.020820 0.004384
3.74092 6.61965 15.36059 0.002306 0.012870 -0.010776
3.73973 16.29286 14.03359 0.019195 -0.032381 0.014508
5.67442 6.61982 0.34767 0.002064 -0.000699 -0.002128
5.68789 16.25762 12.67531 -0.076464 0.017751 0.008562
3.73994 14.36095 15.37288 -0.039387 -0.073313 0.119049
3.73994 8.56056 14.00571 0.006101 0.005951 -0.015068
5.67341 14.36095 0.33404 0.035350 -0.075811 -0.083790
5.67341 8.56056 12.63855 0.005045 0.002357 0.011334
7.60687 10.49402 4.43554 0.002848 -0.010828 0.008865
7.60687 12.42749 3.06837 -0.003607 0.014122 -0.020879
9.54034 10.49402 5.80271 0.000369 -0.014474 -0.008883
9.54034 12.42749 1.70121 0.018101 0.019835 0.020004
7.61982 18.28479 4.42423 -0.021552 -0.010064 0.014742
7.63501 4.64019 3.07657 0.005782 -0.013513 -0.002142
9.58115 18.25537 5.76769 -0.125915 -0.255474 -0.138149
9.56853 4.63996 1.68985 0.000448 0.011494 0.004085
7.60806 6.61930 4.41984 0.004998 -0.000140 -0.003039
7.60844 16.30153 3.08371 0.011649 0.003986 0.002684
9.54188 6.62149 5.81320 0.000741 0.000608 0.018915
9.54063 16.29536 1.68785 0.001586 0.003673 0.006405
7.60687 14.36095 4.43554 -0.002433 -0.036054 0.028973
7.60687 8.56056 3.06837 -0.009455 0.015005 -0.030628
9.54034 14.36095 5.80271 -0.019009 0.061670 0.009550
9.54034 8.56056 1.70121 0.003210 0.015052 0.027350
7.60687 10.49402 9.90421 0.000715 -0.012364 0.032372
7.60687 12.42749 8.53704 0.000324 0.037404 -0.043645
9.54034 10.49402 11.27138 0.001346 -0.008072 -0.005921
9.54034 12.42749 7.16988 0.001316 0.012936 0.010000
7.62268 18.33046 9.97926 -0.180025 0.838590 -0.264123
7.63917 4.64270 8.54353 -0.008069 0.015637 -0.002282
9.58964 18.26172 11.31007 -0.059114 -0.136540 -0.038640
9.57265 4.64373 7.15723 0.000396 0.000783 -0.001391
7.60744 6.61915 9.88937 0.002447 0.017693 0.005400
15.35255 16.30106 8.54388 -0.005646 0.000770 0.000421
9.54066 6.61987 11.28373 0.004861 0.001454 0.002250
9.53455 16.31015 7.16037 -0.019261 -0.002363 0.021251
7.60687 14.36095 9.90421 0.008385 0.287301 -0.041813
7.60687 8.56056 8.53704 0.001129 0.011903 -0.036289
9.54034 14.36095 11.27138 -0.004774 -0.070007 -0.026569
9.54034 8.56056 7.16988 -0.007741 0.012690 0.016294
7.60687 10.49402 15.37288 -0.001205 -0.005964 0.010526
7.60687 12.42749 14.00571 0.013548 0.018738 -0.017938
9.54034 10.49402 0.33404 0.001951 -0.012419 -0.017582
9.54034 12.42749 12.63855 0.008951 -0.000406 -0.001359
7.64388 18.27332 15.37262 0.003326 -0.026277 -0.000344
7.63829 4.64272 14.01361 0.000148 0.008707 0.002207
9.57627 18.27289 0.34759 -0.000371 -0.019667 -0.020711
9.57229 4.64181 12.62693 -0.002527 0.023157 0.006601
7.60786 6.61943 15.35979 0.001495 0.013269 -0.005936
15.34089 16.29274 14.02076 0.001534 -0.000957 -0.012324
9.54100 6.61976 0.34768 0.000188 -0.000803 -0.003929
9.54969 16.28445 12.63738 0.053328 0.015401 0.016782
7.60687 14.36095 15.37288 0.046637 -0.115550 0.132504
7.60687 8.56056 14.00571 0.006407 0.008333 -0.017535
9.54034 14.36095 0.33404 -0.022519 -0.076364 -0.053819
9.54034 8.56056 12.63855 0.001847 0.005594 0.014526
11.47380 10.49402 4.43554 0.005952 -0.011257 0.003839
11.47380 12.42749 3.06837 -0.011606 -0.004902 -0.003494
13.40727 10.49402 5.80271 0.001273 -0.018273 -0.001006
13.40727 12.42749 1.70121 0.011466 0.022199 0.020596
11.51429 18.24347 4.39702 0.012774 0.021514 0.019875
11.50196 4.64000 3.07682 0.007136 -0.015515 -0.000950
13.44205 18.26448 5.79771 0.012519 0.018427 0.025489
13.43551 4.63983 1.68987 0.000602 0.009050 0.002069
11.47520 6.61928 4.41993 0.003158 -0.000632 -0.005342
11.48443 16.28014 3.05967 -0.020988 -0.008622 0.008085
13.40885 6.62147 5.81326 0.001352 -0.003262 0.023096
13.41128 16.28913 1.67417 0.001422 0.013565 0.012845
11.47380 14.36095 4.43554 0.015440 -0.066814 0.024661
11.47380 8.56056 3.06837 -0.009963 0.013547 -0.027339
13.40727 14.36095 5.80271 0.002099 -0.014954 -0.018392
13.40727 8.56056 1.70121 0.003882 0.016045 0.027234
11.47380 10.49402 9.90421 -0.002609 -0.016832 0.012248
11.47380 12.42749 8.53704 0.006567 0.008109 -0.004190
13.40727 10.49402 11.27138 -0.003449 -0.007408 -0.013990
13.40727 12.42749 7.16988 -0.007450 0.008525 -0.001369
11.51368 18.26197 9.90702 -0.009817 -0.028753 0.055647
11.50637 4.64267 8.54467 -0.005673 0.010938 -0.000497
13.45795 18.27524 11.27643 0.013903 0.015667 -0.010954
13.43919 4.64297 7.15695 0.001283 -0.001722 -0.006099
11.47449 6.61964 9.89029 0.001042 0.010882 -0.003542
11.47638 16.29709 8.54752 0.011163 0.006350 -0.009694
13.40829 6.61959 11.28384 -0.000177 0.003787 0.001328
13.41267 16.29882 7.15739 0.002690 -0.005790 -0.007584
11.47380 14.36095 9.90421 -0.013878 -0.025444 0.021258
11.47380 8.56056 8.53704 0.002898 0.009005 -0.026333
13.40727 14.36095 11.27138 0.007425 -0.021728 -0.044512
13.40727 8.56056 7.16988 -0.008889 0.013047 0.012783
11.47380 10.49402 15.37288 0.000888 -0.006357 0.008029
11.47380 12.42749 14.00571 -0.001530 0.013329 -0.008968
13.40727 10.49402 0.33404 0.000330 -0.012860 -0.016322
13.40727 12.42749 12.63855 0.007295 0.005002 0.012708
11.50895 18.26982 15.36391 0.011805 -0.018988 -0.002924
11.50535 4.64295 14.01406 -0.000377 0.007054 0.003018
13.43722 18.26817 0.33944 -0.009000 -0.000442 -0.016068
13.43914 4.64113 12.62685 -0.001779 0.018589 0.002869
11.47478 6.61965 15.36059 0.002417 0.012959 -0.010341
11.48339 16.29475 14.01995 -0.011181 -0.029389 -0.003003
13.40828 6.61982 0.34767 0.002263 -0.001017 -0.001363
13.41441 16.29938 12.62241 -0.004632 -0.004719 0.017331
11.47380 14.36095 15.37288 0.040430 -0.042906 0.056749
11.47380 8.56056 14.00571 0.005986 0.005585 -0.014748
13.40727 14.36095 0.33404 -0.008101 -0.133628 -0.129014
13.40727 8.56056 12.63855 0.004534 0.005427 0.017890
7.21393 21.79165 9.20585 10.370488 -8.099470 -3.157272
15.44983 3.33664 4.15669 -0.001356 -0.004932 0.006111
1.91547 3.33717 0.60992 0.004018 -0.000535 0.003447
15.45232 3.33720 9.62252 0.000979 0.001401 -0.004148
1.91631 3.33968 6.07734 0.003178 -0.005179 -0.003832
15.45060 3.33814 15.09236 0.001642 -0.000752 -0.002570
1.91819 3.33852 11.54696 0.000220 0.003800 0.003870
3.84918 3.33656 4.15656 0.000156 -0.007880 0.007899
5.78209 3.33715 0.60989 0.005501 -0.004110 0.002048
3.85174 3.33873 9.62330 0.004931 -0.001816 -0.003121
5.78268 3.34017 6.07699 0.002738 -0.014049 -0.004955
3.84964 3.33840 15.09243 0.004156 0.000066 -0.002235
5.78484 3.33743 11.54743 0.001137 -0.002748 0.000776
15.43255 19.55851 3.31135 -0.001895 0.004966 0.007454
1.89097 19.69319 6.64391 0.040087 0.031808 0.016419
0.05659 19.58211 8.83659 -0.005444 -0.029115 -0.015246
1.91011 19.55624 12.38378 0.009997 -0.107527 -0.030078
15.44609 19.57489 14.28282 -0.020597 -0.035086 0.033062
1.89436 19.58373 1.41051 0.000139 0.008806 0.020964
3.85322 19.55204 3.29049 0.004661 0.030156 0.004457
5.65000 19.61954 6.77201 -0.106481 0.158375 -0.105489
3.90509 19.57327 8.93073 0.108280 1.054194 -0.084418
5.77295 19.53723 12.43516 0.017391 0.031603 -0.017252
3.83162 19.57692 14.29991 0.019111 -0.059283 0.053332
5.78557 19.57875 1.42134 0.007088 0.024171 0.027103
7.71578 3.33719 4.15663 -0.001468 -0.010436 0.009086
9.64882 3.33700 0.61004 0.003223 -0.006068 0.000692
7.71807 3.33889 9.62308 0.002586 -0.010916 -0.000895
9.64937 3.34032 6.07724 0.000456 -0.012354 -0.004894
7.71625 3.33844 15.09248 0.003715 -0.006582 -0.001077
9.65149 3.33814 11.54741 -0.002018 -0.008899 0.000534
11.58246 3.33668 4.15633 -0.002970 -0.007459 0.006855
13.51599 3.33715 0.60990 0.002273 -0.002994 0.001821
11.58475 3.33745 9.62259 -0.000263 -0.005784 -0.001741
13.51621 3.33917 6.07760 0.000511 -0.006328 -0.003453
11.58310 3.33824 15.09231 0.001496 -0.006088 -0.001419
13.51838 3.33741 11.54768 -0.003168 -0.000644 0.003164
7.71718 19.58610 3.33949 0.004264 0.033218 0.009325
9.79778 19.55823 6.81009 1.335918 -0.506530 -0.307568
7.57602 19.74877 9.09247 -0.888900 2.624204 0.212471
9.68950 19.54718 12.41334 0.002280 0.136231 0.015770
7.72358 19.57701 14.29445 0.014695 0.035222 0.000575
9.65137 19.57766 1.42531 -0.003151 0.028485 0.021607
11.58829 19.56328 3.33286 -0.012080 0.005921 0.011933
13.53824 19.56534 6.87928 -0.009532 -0.013988 -0.024581
11.57604 19.56103 8.82295 -0.036718 0.052091 -0.070986
13.52529 19.58006 12.35873 -0.018492 -0.012535 0.003647
11.60038 19.57542 14.29133 -0.014148 0.012177 -0.001103
13.50345 19.57781 1.40922 -0.007102 0.014514 0.015613
5.87415 22.24093 8.81955 -5.333071 1.147906 -2.643242
7.82950 21.97618 10.56588 -0.494987 -5.818738 1.253274
8.24957 22.14823 7.97659 -10.607193 -4.797523 0.847581
3.95367 22.50806 9.99624 0.722561 -1.411331 -0.595977
6.95844 3.26666 4.80986 -0.000396 0.004536 0.000253
1.15847 3.26542 16.36268 -0.000763 0.000045 -0.000053
6.96099 3.26877 10.27640 -0.001806 0.003363 0.002974
1.15851 3.26821 5.42480 -0.001006 0.001868 0.000576
6.95887 3.26746 15.74526 -0.001447 0.001378 0.000893
1.16104 3.26739 10.89391 0.000115 -0.001804 0.001514
3.09183 3.26522 4.80968 -0.001375 0.003016 0.000859
5.02515 3.26591 16.36246 -0.002388 0.001091 -0.001042
3.09454 3.26802 10.27638 -0.002612 -0.001179 0.003052
5.02503 3.26940 5.42405 -0.001620 0.003932 -0.000456
3.09215 3.26689 15.74501 -0.000940 -0.000476 0.000049
5.02794 3.26761 10.89384 -0.001768 0.000351 0.001288
6.95991 19.65676 2.68531 -0.006951 -0.005774 -0.016853
1.37339 19.73238 7.48416 -0.035382 0.016328 0.020283
1.14883 19.61941 13.03546 0.019988 0.027389 -0.028709
6.96353 19.63157 13.63773 -0.022925 -0.004499 -0.012816
1.13927 19.64609 2.07086 0.005604 -0.001635 -0.004894
3.08606 19.64375 2.65154 -0.008337 -0.001724 -0.010645
4.96620 19.63094 7.49667 0.053873 -0.180030 -0.074213
5.01360 19.60102 13.09098 -0.032648 0.044848 -0.000131
3.07594 19.62980 13.64058 -0.011723 0.041060 -0.027420
5.02456 19.63810 2.07850 0.001054 -0.005941 -0.008335
2.44777 22.46793 11.31127 -1.038807 -0.253212 0.486236
2.99780 24.86193 10.89898 -0.223813 0.211375 -0.428270
14.69248 3.26488 4.80960 0.000023 0.001928 0.000640
8.89203 3.26598 16.36247 -0.000916 0.002778 0.000292
14.69525 3.26617 10.27549 0.000664 -0.000741 0.000949
8.89195 3.27051 5.42395 0.000093 0.004525 0.000472
14.69308 3.26622 15.74477 0.000304 0.000359 -0.000076
8.89468 3.26881 10.89379 0.000153 0.002865 0.000964
10.82536 3.26614 4.80972 0.001003 0.003583 -0.000183
12.75911 3.26552 16.36256 0.000311 0.001657 0.001062
10.82811 3.26785 10.27633 0.000764 0.002522 0.000888
12.75887 3.26862 5.42445 0.000641 0.002397 0.001222
10.82582 3.26688 15.74508 0.000159 0.002033 0.000391
12.76156 3.26690 10.89430 0.001467 0.000568 0.001422
14.67311 19.63487 2.66114 0.001708 0.002304 -0.001562
9.13912 20.15935 7.12289 -1.572150 0.745274 0.440551
14.80078 19.65672 8.15321 0.007565 0.002338 0.015003
8.91828 19.63066 13.04853 -0.010034 -0.035673 0.011973
14.69030 19.64482 13.62659 0.011604 0.009483 0.000927
8.89369 19.64613 2.07951 0.005574 -0.007125 -0.011490
10.82795 19.63595 2.68301 0.000216 -0.002418 -0.011609
12.79421 19.63108 7.54360 0.009913 0.003597 0.002895
5.21090 21.68397 9.42552 -3.290690 1.709754 1.495469
12.77036 19.64230 13.01572 0.010488 -0.004818 -0.009648
10.84615 19.63156 13.62701 0.006337 -0.005823 0.003795
12.74922 19.64140 2.06856 0.012606 -0.000461 -0.010115
8.95290 23.30186 10.97150 8.954190 2.504956 -1.719667
7.53249 23.71872 10.72693 -4.491194 6.275409 -2.619832
8.13243 23.93319 13.13577 1.255351 5.115002 1.770792
8.45554 22.48248 13.11088 5.034668 -6.003550 3.450077
7.05220 22.91225 12.88463 -9.880759 -2.194825 2.421017
9.71960 22.67444 8.73471 3.309262 0.787612 2.948082
9.85429 22.33194 7.12665 4.019319 -3.853490 -3.746543
10.05726 24.46759 7.12122 5.876471 2.873016 -0.294520
8.70083 24.48860 7.96219 -3.454208 4.225112 3.696072
8.82203 24.11915 6.35630 -2.238029 -0.258253 -3.240087
4.03456 22.19467 12.00776 0.127571 -0.105037 0.689870
3.12976 24.45303 12.58439 -0.292200 0.138150 0.775397
4.57674 24.58395 11.62072 0.797103 0.378626 -0.020545
6.16358 22.80342 6.85674 1.701310 -0.221316 -0.638139
4.68489 22.04794 7.14779 -0.845498 -1.316747 -0.105443
4.38570 24.37187 6.76375 0.026147 0.138579 -0.191268
5.43507 24.72803 8.13296 0.984705 1.190475 0.327807
3.94760 23.95890 8.40826 -1.351876 -0.160456 0.975928
3.81888 20.50855 9.31181 -0.382988 -0.274999 0.102066
10.84045 19.57646 8.13857 0.081218 -0.027756 0.105469
8.07530 23.09112 11.17865 -1.951724 -0.539384 7.046273
7.91714 23.10300 12.66424 2.758702 2.539039 -6.946055
9.32321 22.77103 7.80676 3.982738 1.007223 1.269062
9.21326 24.03207 7.28202 -1.436286 0.367538 -0.964895
3.47409 22.79518 11.28918 0.186455 -0.741330 -0.745004
3.55057 24.25828 11.61138 -0.034955 -0.088047 -0.091587
5.37493 22.74164 7.54834 -0.924263 0.175605 -0.832971
4.75312 24.02377 7.73444 -0.605432 1.249812 -0.770970
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total drift: 0.306429 -0.143440 -0.058969
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1755.5860887808 eV
energy without entropy= -1755.6128215095 energy(sigma->0) = -1755.59499969
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volume of typ 1: 15.3 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %