vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.15 20:50:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.994 0.368 0.270- 3 2.37 147 2.37 14 2.37 2 2.37
2 0.994 0.436 0.187- 4 2.37 148 2.37 13 2.37 1 2.37
3 0.119 0.368 0.353- 32 2.37 1 2.37 49 2.37 20 2.37
4 0.119 0.436 0.103- 47 2.37 2 2.37 50 2.37 35 2.37
5 0.995 0.641 0.267- 206 1.70 7 2.37 10 2.37 151 2.38
6 0.996 0.163 0.187- 194 1.69 152 2.38 8 2.38 9 2.39
7 0.120 0.642 0.350- 207 1.66 5 2.37 53 2.37 28 2.41
8 0.121 0.163 0.103- 195 1.69 54 2.38 6 2.38 43 2.39
9 0.994 0.232 0.269- 14 2.37 155 2.38 11 2.38 6 2.39
10 0.993 0.572 0.186- 13 2.36 156 2.37 5 2.37 12 2.38
11 0.119 0.232 0.354- 32 2.37 57 2.38 9 2.38 24 2.39
12 0.119 0.572 0.102- 47 2.35 58 2.38 10 2.38 39 2.39
13 0.994 0.504 0.270- 10 2.36 15 2.37 159 2.37 2 2.37
14 0.994 0.300 0.187- 9 2.37 16 2.37 160 2.37 1 2.37
15 0.119 0.504 0.353- 20 2.37 13 2.37 61 2.37 28 2.38
16 0.119 0.300 0.103- 43 2.37 35 2.37 14 2.37 62 2.37
17 0.994 0.368 0.603- 30 2.37 19 2.37 163 2.37 18 2.37
18 0.994 0.436 0.520- 29 2.37 20 2.37 164 2.37 17 2.37
19 0.119 0.368 0.687- 17 2.37 65 2.37 48 2.37 36 2.37
20 0.119 0.436 0.437- 15 2.37 18 2.37 66 2.37 3 2.37
21 0.998 0.642 0.603- 208 1.69 23 2.38 167 2.38 122 2.39
22 0.996 0.163 0.521- 196 1.69 24 2.38 168 2.38 25 2.39
23 0.122 0.641 0.688- 209 1.70 69 2.37 21 2.38 44 2.38
24 0.121 0.163 0.436- 197 1.69 22 2.38 70 2.38 11 2.39
25 0.994 0.232 0.603- 30 2.37 171 2.38 27 2.38 22 2.39
26 0.494 0.574 0.522- 124 2.39 76 2.39 125 2.39 117 2.42
27 0.119 0.232 0.688- 48 2.37 73 2.38 25 2.38 40 2.39
28 0.119 0.573 0.435- 15 2.38 122 2.39 74 2.39 7 2.41
29 0.994 0.504 0.603- 18 2.37 31 2.37 175 2.37 122 2.37
30 0.994 0.300 0.520- 25 2.37 17 2.37 32 2.37 176 2.37
31 0.119 0.504 0.687- 44 2.36 29 2.37 77 2.37 36 2.37
32 0.119 0.300 0.437- 11 2.37 3 2.37 30 2.37 78 2.37
33 0.994 0.368 0.937- 46 2.37 35 2.37 179 2.37 34 2.37
34 0.994 0.436 0.853- 45 2.37 36 2.37 180 2.37 33 2.37
35 0.119 0.368 0.020- 16 2.37 33 2.37 81 2.37 4 2.37
36 0.119 0.436 0.770- 34 2.37 82 2.37 31 2.37 19 2.37
37 0.996 0.642 0.936- 210 1.69 39 2.38 183 2.38 138 2.39
38 0.996 0.163 0.854- 198 1.69 184 2.38 40 2.38 41 2.39
39 0.120 0.642 0.021- 211 1.69 85 2.38 37 2.38 12 2.39
40 0.121 0.163 0.769- 199 1.69 86 2.38 38 2.38 27 2.39
41 0.994 0.232 0.936- 46 2.37 43 2.38 187 2.38 38 2.39
42 0.495 0.572 0.855- 141 2.35 92 2.37 140 2.38 133 2.39
43 0.119 0.232 0.021- 16 2.37 41 2.38 89 2.38 8 2.39
44 0.119 0.572 0.770- 31 2.36 138 2.38 90 2.38 23 2.38
45 0.994 0.504 0.937- 138 2.36 34 2.37 47 2.37 191 2.37
46 0.994 0.300 0.853- 41 2.37 33 2.37 48 2.37 192 2.37
47 0.119 0.504 0.020- 12 2.35 4 2.37 45 2.37 93 2.37
48 0.119 0.300 0.770- 27 2.37 46 2.37 94 2.37 19 2.37
49 0.244 0.368 0.270- 3 2.37 51 2.37 62 2.37 50 2.37
50 0.244 0.436 0.187- 4 2.37 52 2.37 61 2.37 49 2.37
51 0.369 0.368 0.353- 80 2.37 49 2.37 97 2.37 68 2.37
52 0.369 0.436 0.103- 95 2.37 50 2.37 98 2.37 83 2.37
53 0.245 0.641 0.266- 212 1.70 58 2.37 55 2.37 7 2.37
54 0.246 0.163 0.187- 200 1.69 8 2.38 56 2.38 57 2.39
55 0.368 0.642 0.352- 213 1.67 53 2.37 101 2.38 76 2.40
56 0.371 0.163 0.103- 201 1.69 102 2.38 54 2.38 91 2.39
57 0.244 0.232 0.269- 62 2.37 11 2.38 59 2.38 54 2.39
58 0.244 0.572 0.186- 61 2.36 53 2.37 12 2.38 60 2.38
59 0.369 0.232 0.354- 80 2.37 105 2.38 57 2.38 72 2.39
60 0.369 0.572 0.102- 95 2.36 58 2.38 106 2.38 87 2.39
61 0.244 0.504 0.270- 58 2.36 15 2.37 63 2.37 50 2.37
62 0.244 0.300 0.187- 57 2.37 16 2.37 64 2.37 49 2.37
63 0.369 0.504 0.353- 68 2.37 61 2.37 109 2.37 76 2.37
64 0.369 0.300 0.103- 91 2.37 83 2.37 62 2.37 110 2.37
65 0.244 0.368 0.603- 78 2.37 67 2.37 19 2.37 66 2.37
66 0.244 0.436 0.520- 77 2.37 68 2.37 20 2.37 65 2.37
67 0.369 0.368 0.687- 65 2.37 113 2.37 96 2.37 84 2.37
68 0.369 0.436 0.437- 63 2.37 66 2.37 114 2.37 51 2.37
69 0.248 0.642 0.606- 214 1.67 71 2.37 23 2.37 74 2.40
70 0.246 0.163 0.521- 202 1.69 72 2.38 24 2.38 73 2.39
71 0.371 0.640 0.692- 215 1.70 92 2.36 69 2.37 117 2.37
72 0.371 0.163 0.436- 203 1.69 70 2.38 118 2.38 59 2.39
73 0.244 0.232 0.603- 78 2.37 27 2.38 75 2.38 70 2.39
74 0.244 0.573 0.521- 77 2.38 76 2.39 28 2.39 69 2.40
75 0.369 0.232 0.688- 96 2.37 121 2.38 73 2.38 88 2.39
76 0.369 0.573 0.436- 63 2.37 74 2.39 26 2.39 55 2.40
77 0.244 0.504 0.603- 66 2.37 31 2.37 79 2.37 74 2.38
78 0.244 0.300 0.520- 73 2.37 65 2.37 32 2.37 80 2.37
79 0.369 0.504 0.687- 92 2.36 77 2.37 125 2.37 84 2.37
80 0.369 0.300 0.437- 59 2.37 51 2.37 78 2.37 126 2.37
81 0.244 0.368 0.937- 94 2.37 83 2.37 35 2.37 82 2.37
82 0.244 0.436 0.853- 93 2.37 84 2.37 36 2.37 81 2.37
83 0.369 0.368 0.020- 64 2.37 81 2.37 129 2.37 52 2.37
84 0.369 0.436 0.770- 82 2.37 130 2.37 79 2.37 67 2.37
85 0.246 0.642 0.937- 216 1.70 39 2.38 87 2.38 90 2.39
86 0.246 0.163 0.854- 204 1.69 40 2.38 88 2.38 89 2.39
87 0.371 0.642 0.021- 217 1.69 133 2.38 85 2.38 60 2.39
88 0.371 0.163 0.769- 205 1.69 134 2.38 86 2.38 75 2.39
89 0.244 0.232 0.936- 94 2.37 91 2.38 43 2.38 86 2.39
90 0.244 0.572 0.855- 93 2.35 92 2.38 44 2.38 85 2.39
91 0.369 0.232 0.021- 64 2.37 89 2.38 137 2.38 56 2.39
92 0.370 0.571 0.772- 71 2.36 79 2.36 42 2.37 90 2.38
93 0.244 0.504 0.937- 90 2.35 82 2.37 47 2.37 95 2.37
94 0.244 0.300 0.853- 89 2.37 81 2.37 48 2.37 96 2.37
95 0.369 0.504 0.020- 60 2.36 52 2.37 93 2.37 141 2.37
96 0.369 0.300 0.770- 75 2.37 94 2.37 142 2.37 67 2.37
97 0.494 0.368 0.270- 51 2.37 99 2.37 110 2.37 98 2.37
98 0.494 0.436 0.187- 52 2.37 100 2.37 109 2.37 97 2.37
99 0.619 0.368 0.353- 128 2.37 97 2.37 145 2.37 116 2.37
100 0.619 0.436 0.103- 143 2.37 98 2.37 146 2.37 131 2.37
101 0.495 0.642 0.269- 230 1.70 103 2.38 55 2.38 106 2.39
102 0.496 0.163 0.187- 218 1.69 56 2.38 104 2.38 105 2.39
103 0.621 0.641 0.352- 231 1.68 149 2.37 101 2.38 124 2.39
104 0.621 0.163 0.103- 219 1.69 102 2.38 150 2.38 139 2.39
105 0.494 0.232 0.269- 110 2.37 59 2.38 107 2.38 102 2.39
106 0.494 0.572 0.188- 109 2.36 108 2.38 60 2.38 101 2.39
107 0.619 0.232 0.354- 128 2.37 153 2.38 105 2.38 120 2.39
108 0.619 0.572 0.103- 143 2.36 154 2.38 106 2.38 135 2.39
109 0.494 0.504 0.270- 106 2.36 63 2.37 111 2.37 98 2.37
110 0.494 0.300 0.187- 105 2.37 64 2.37 112 2.37 97 2.37
111 0.619 0.504 0.353- 116 2.37 109 2.37 157 2.37 124 2.37
112 0.619 0.300 0.103- 139 2.37 131 2.37 110 2.37 158 2.37
113 0.494 0.368 0.603- 126 2.37 115 2.37 67 2.37 114 2.37
114 0.494 0.436 0.520- 125 2.37 116 2.37 68 2.37 113 2.37
115 0.619 0.368 0.687- 113 2.37 161 2.37 144 2.37 132 2.37
116 0.619 0.436 0.437- 111 2.37 114 2.37 162 2.37 99 2.37
117 0.495 0.643 0.607- 232 1.68 71 2.37 119 2.38 26 2.42
118 0.496 0.163 0.521- 220 1.69 120 2.38 72 2.38 121 2.39
119 0.622 0.641 0.689- 233 1.70 117 2.38 165 2.38 140 2.38
120 0.621 0.163 0.436- 221 1.69 118 2.38 166 2.38 107 2.39
121 0.494 0.232 0.603- 126 2.37 75 2.38 123 2.38 118 2.39
122 0.995 0.572 0.521- 29 2.37 172 2.38 28 2.39 21 2.39
123 0.619 0.232 0.688- 144 2.37 169 2.38 121 2.38 136 2.39
124 0.619 0.573 0.436- 111 2.37 26 2.39 170 2.39 103 2.39
125 0.494 0.504 0.603- 114 2.37 79 2.37 127 2.37 26 2.39
126 0.494 0.300 0.520- 121 2.37 113 2.37 80 2.37 128 2.37
127 0.619 0.504 0.687- 140 2.36 125 2.37 173 2.37 132 2.37
128 0.619 0.300 0.437- 107 2.37 99 2.37 126 2.37 174 2.37
129 0.494 0.368 0.937- 142 2.37 131 2.37 83 2.37 130 2.37
130 0.494 0.436 0.853- 141 2.37 132 2.37 84 2.37 129 2.37
131 0.619 0.368 0.020- 112 2.37 129 2.37 177 2.37 100 2.37
132 0.619 0.436 0.770- 130 2.37 178 2.37 127 2.37 115 2.37
133 0.496 0.642 0.937- 234 1.69 135 2.37 87 2.38 42 2.39
134 0.496 0.163 0.854- 222 1.69 88 2.38 136 2.38 137 2.39
135 0.621 0.642 0.021- 235 1.69 133 2.37 181 2.38 108 2.39
136 0.621 0.163 0.769- 223 1.69 182 2.38 134 2.38 123 2.39
137 0.494 0.232 0.936- 142 2.37 139 2.38 91 2.38 134 2.39
138 0.994 0.572 0.854- 45 2.36 44 2.38 188 2.38 37 2.39
139 0.619 0.232 0.021- 112 2.37 137 2.38 185 2.38 104 2.39
140 0.619 0.572 0.770- 127 2.36 186 2.38 42 2.38 119 2.38
141 0.494 0.504 0.937- 42 2.35 130 2.37 95 2.37 143 2.37
142 0.494 0.300 0.853- 137 2.37 129 2.37 96 2.37 144 2.37
143 0.619 0.504 0.020- 108 2.36 100 2.37 141 2.37 189 2.37
144 0.619 0.300 0.770- 123 2.37 142 2.37 190 2.37 115 2.37
145 0.744 0.368 0.270- 99 2.37 147 2.37 158 2.37 146 2.37
146 0.744 0.436 0.187- 100 2.37 148 2.37 157 2.37 145 2.37
147 0.869 0.368 0.353- 176 2.37 145 2.37 1 2.37 164 2.37
148 0.869 0.436 0.103- 191 2.37 146 2.37 2 2.37 179 2.37
149 0.746 0.641 0.268- 236 1.70 103 2.37 154 2.38 151 2.38
150 0.746 0.163 0.187- 224 1.69 104 2.38 152 2.38 153 2.39
151 0.871 0.641 0.353- 237 1.69 5 2.38 149 2.38 172 2.39
152 0.871 0.163 0.103- 225 1.69 6 2.38 150 2.38 187 2.39
153 0.744 0.232 0.269- 158 2.37 107 2.38 155 2.38 150 2.39
154 0.744 0.572 0.187- 157 2.36 156 2.38 108 2.38 149 2.38
155 0.869 0.232 0.354- 176 2.37 9 2.38 153 2.38 168 2.39
156 0.869 0.572 0.102- 191 2.35 10 2.37 154 2.38 183 2.39
157 0.744 0.504 0.270- 154 2.36 111 2.37 159 2.37 146 2.37
158 0.744 0.300 0.187- 153 2.37 112 2.37 160 2.37 145 2.37
159 0.869 0.504 0.353- 172 2.36 164 2.37 13 2.37 157 2.37
160 0.869 0.300 0.103- 187 2.37 179 2.37 14 2.37 158 2.37
161 0.744 0.368 0.603- 174 2.37 163 2.37 115 2.37 162 2.37
162 0.744 0.436 0.520- 173 2.37 164 2.37 116 2.37 161 2.37
163 0.869 0.368 0.687- 17 2.37 161 2.37 192 2.37 180 2.37
164 0.869 0.436 0.437- 159 2.37 18 2.37 162 2.37 147 2.37
165 0.747 0.641 0.603- 238 1.69 167 2.38 119 2.38 170 2.39
166 0.746 0.163 0.521- 226 1.69 168 2.38 120 2.38 169 2.39
167 0.872 0.642 0.687- 239 1.70 165 2.38 21 2.38 188 2.39
168 0.871 0.163 0.436- 227 1.69 166 2.38 22 2.38 155 2.39
169 0.744 0.232 0.603- 174 2.37 123 2.38 171 2.38 166 2.39
170 0.744 0.572 0.521- 173 2.36 172 2.38 124 2.39 165 2.39
171 0.869 0.232 0.688- 192 2.37 25 2.38 169 2.38 184 2.39
172 0.869 0.572 0.436- 159 2.36 170 2.38 122 2.38 151 2.39
173 0.744 0.504 0.603- 170 2.36 162 2.37 127 2.37 175 2.37
174 0.744 0.300 0.520- 169 2.37 161 2.37 128 2.37 176 2.37
175 0.869 0.504 0.687- 188 2.36 173 2.37 29 2.37 180 2.37
176 0.869 0.300 0.437- 155 2.37 147 2.37 30 2.37 174 2.37
177 0.744 0.368 0.937- 190 2.37 179 2.37 131 2.37 178 2.37
178 0.744 0.436 0.853- 189 2.37 180 2.37 132 2.37 177 2.37
179 0.869 0.368 0.020- 160 2.37 33 2.37 177 2.37 148 2.37
180 0.869 0.436 0.770- 34 2.37 178 2.37 175 2.37 163 2.37
181 0.746 0.642 0.936- 240 1.69 183 2.37 135 2.38 186 2.39
182 0.746 0.163 0.854- 228 1.69 136 2.38 184 2.38 185 2.39
183 0.871 0.641 0.020- 241 1.69 181 2.37 37 2.38 156 2.39
184 0.871 0.163 0.769- 229 1.69 38 2.38 182 2.38 171 2.39
185 0.744 0.232 0.936- 190 2.37 187 2.38 139 2.38 182 2.39
186 0.744 0.572 0.854- 189 2.36 140 2.38 188 2.38 181 2.39
187 0.869 0.232 0.021- 160 2.37 185 2.38 41 2.38 152 2.39
188 0.869 0.572 0.769- 175 2.36 138 2.38 186 2.38 167 2.39
189 0.744 0.504 0.937- 186 2.36 178 2.37 143 2.37 191 2.37
190 0.744 0.300 0.853- 185 2.37 177 2.37 144 2.37 192 2.37
191 0.869 0.504 0.020- 156 2.35 148 2.37 45 2.37 189 2.37
192 0.869 0.300 0.770- 171 2.37 46 2.37 190 2.37 163 2.37
193 0.435 0.778 0.567- 242 1.37 243 1.44 290 1.47 244 1.64
194 0.001 0.117 0.253- 270 1.00 6 1.69
195 0.126 0.117 0.037- 247 1.00 8 1.69
196 0.001 0.117 0.586- 272 1.00 22 1.69
197 0.126 0.117 0.370- 249 1.00 24 1.69
198 0.001 0.117 0.920- 274 1.00 38 1.69
199 0.126 0.117 0.704- 251 1.00 40 1.69
200 0.251 0.117 0.253- 252 1.00 54 1.69
201 0.376 0.117 0.037- 253 1.00 56 1.69
202 0.251 0.117 0.586- 254 1.00 70 1.69
203 0.376 0.117 0.370- 255 1.00 72 1.69
204 0.251 0.117 0.920- 256 1.00 86 1.69
205 0.376 0.117 0.704- 257 1.00 88 1.69
206 1.000 0.687 0.202- 282 1.00 5 1.70
207 0.124 0.691 0.405- 259 0.99 7 1.66
208 0.006 0.688 0.538- 284 1.00 21 1.69
209 0.126 0.687 0.755- 260 1.00 23 1.70
210 0.001 0.687 0.870- 286 1.00 37 1.69
211 0.125 0.688 0.086- 262 1.00 39 1.69
212 0.251 0.687 0.201- 263 1.00 53 1.70
213 0.369 0.688 0.414- 264 1.00 55 1.67
214 0.255 0.688 0.543- 312 1.01 69 1.67
215 0.376 0.686 0.758- 265 1.00 71 1.70
216 0.250 0.687 0.871- 266 1.00 85 1.70
217 0.376 0.687 0.086- 267 1.01 87 1.69
218 0.501 0.117 0.253- 246 1.00 102 1.69
219 0.626 0.117 0.037- 271 1.00 104 1.69
220 0.501 0.117 0.586- 248 1.00 118 1.69
221 0.626 0.117 0.370- 273 1.00 120 1.69
222 0.501 0.117 0.920- 250 1.00 134 1.69
223 0.626 0.117 0.704- 275 1.00 136 1.69
224 0.751 0.117 0.253- 276 1.00 150 1.69
225 0.876 0.117 0.037- 277 1.00 152 1.69
226 0.751 0.117 0.586- 278 1.00 166 1.69
227 0.876 0.117 0.370- 279 1.00 168 1.69
228 0.751 0.117 0.920- 280 1.00 182 1.69
229 0.876 0.117 0.704- 281 1.00 184 1.69
230 0.501 0.688 0.203- 258 1.00 101 1.70
231 0.633 0.687 0.416- 283 0.92 103 1.68
232 0.494 0.692 0.550- 117 1.68
233 0.628 0.687 0.755- 285 1.00 119 1.70
234 0.502 0.687 0.871- 261 1.01 133 1.69
235 0.626 0.687 0.087- 287 1.00 135 1.69
236 0.751 0.687 0.203- 288 1.00 149 1.70
237 0.878 0.687 0.419- 289 1.00 151 1.69
238 0.751 0.687 0.537- 313 1.00 165 1.69
239 0.876 0.688 0.753- 291 1.00 167 1.70
240 0.752 0.687 0.871- 292 1.01 181 1.69
241 0.875 0.687 0.086- 293 1.00 183 1.69
242 0.352 0.781 0.539- 290 1.13 193 1.37 320 1.45
243 0.477 0.774 0.645- 314 1.22 193 1.44
244 0.501 0.794 0.494- 316 1.14 193 1.64
245 0.265 0.809 0.614- 318 1.39
246 0.452 0.114 0.293- 218 1.00
247 0.077 0.114 0.997- 195 1.00
248 0.452 0.114 0.626- 220 1.00
249 0.077 0.115 0.330- 197 1.00
250 0.452 0.114 0.959- 222 1.00
251 0.077 0.114 0.664- 199 1.00
252 0.202 0.114 0.293- 200 1.00
253 0.327 0.114 0.997- 201 1.00
254 0.202 0.115 0.626- 202 1.00
255 0.327 0.115 0.330- 203 1.00
256 0.202 0.114 0.959- 204 1.00
257 0.327 0.114 0.664- 205 1.00
258 0.452 0.690 0.163- 230 1.00
259 0.090 0.693 0.456- 207 0.99
260 0.076 0.689 0.794- 209 1.00
261 0.453 0.689 0.831- 234 1.01
262 0.076 0.690 0.126- 211 1.00
263 0.202 0.690 0.162- 212 1.00
264 0.323 0.689 0.457- 213 1.00
265 0.327 0.688 0.797- 215 1.00
266 0.201 0.689 0.831- 216 1.00
267 0.327 0.690 0.126- 217 1.01
268 0.161 0.804 0.685- 318 1.07
269 0.199 0.889 0.673- 319 1.08
270 0.952 0.114 0.293- 194 1.00
271 0.577 0.114 0.997- 219 1.00
272 0.952 0.114 0.626- 196 1.00
273 0.577 0.115 0.330- 221 1.00
274 0.952 0.114 0.959- 198 1.00
275 0.577 0.115 0.664- 223 1.00
276 0.702 0.114 0.293- 224 1.00
277 0.827 0.114 0.997- 225 1.00
278 0.702 0.114 0.626- 226 1.00
279 0.827 0.115 0.330- 227 1.00
280 0.702 0.114 0.959- 228 1.00
281 0.827 0.114 0.664- 229 1.00
282 0.951 0.689 0.162- 206 1.00
283 0.589 0.703 0.440- 231 0.92
284 0.959 0.690 0.497- 208 1.00
285 0.578 0.689 0.795- 233 1.00
286 0.952 0.690 0.830- 210 1.00
287 0.577 0.690 0.126- 235 1.00
288 0.702 0.690 0.164- 236 1.00
289 0.829 0.689 0.460- 237 1.00
290 0.366 0.743 0.555- 242 1.13 193 1.47
291 0.828 0.690 0.793- 239 1.00
292 0.703 0.689 0.830- 240 1.01
293 0.826 0.690 0.126- 241 1.00
294 0.561 0.804 0.675- 314 0.82
295 0.492 0.830 0.655- 314 0.85
296 0.522 0.834 0.803- 315 0.91
297 0.513 0.789 0.802- 315 0.84
298 0.446 0.815 0.783- 315 0.80
299 0.595 0.794 0.525- 316 0.97
300 0.587 0.789 0.429- 316 0.90
301 0.635 0.853 0.428- 317 0.89
302 0.566 0.861 0.490- 317 0.89
303 0.557 0.856 0.395- 317 0.96
304 0.259 0.792 0.733- 318 1.09
305 0.197 0.870 0.772- 319 1.07
306 0.295 0.876 0.723- 319 1.06
307 0.364 0.806 0.422- 320 1.03
308 0.280 0.772 0.436- 320 1.04
309 0.238 0.849 0.418- 321 1.09
310 0.300 0.864 0.503- 321 1.04
311 0.215 0.830 0.517- 321 1.03
312 0.251 0.721 0.565- 214 1.01
313 0.703 0.688 0.496- 238 1.00
314 0.509 0.806 0.684- 294 0.82 295 0.85 243 1.22 315 1.48
315 0.497 0.811 0.773- 298 0.80 297 0.84 296 0.91 314 1.48
316 0.569 0.804 0.474- 300 0.90 299 0.97 244 1.14 317 1.29
317 0.582 0.846 0.445- 301 0.89 302 0.89 303 0.96 316 1.29
318 0.227 0.815 0.690- 268 1.07 304 1.09 245 1.39 319 1.49
319 0.230 0.865 0.716- 306 1.06 305 1.07 269 1.08 318 1.49
320 0.316 0.798 0.463- 307 1.03 308 1.04 321 1.40 242 1.45
321 0.264 0.837 0.477- 311 1.03 310 1.04 309 1.09 320 1.40
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)
0.993842590 0.368339800 0.270092180
0.993842590 0.436257610 0.186758840
0.118842590 0.368339800 0.353425510
0.118842590 0.436257610 0.103425510
0.995122830 0.640902770 0.267321440
0.995658200 0.162690130 0.187294130
0.120139420 0.642411220 0.350298870
0.120656300 0.162695270 0.102743040
0.993919500 0.232230420 0.269135230
0.993354100 0.571708580 0.186480180
0.118942370 0.232307530 0.354065160
0.118504710 0.572024420 0.102081920
0.993842590 0.504175410 0.270092180
0.993842590 0.300422000 0.186758840
0.118842590 0.504175410 0.353425510
0.118842590 0.300422000 0.103425510
0.993842590 0.368339800 0.603425510
0.993842590 0.436257610 0.520092180
0.118842590 0.368339800 0.686758840
0.118842590 0.436257610 0.436758840
0.997724730 0.641718970 0.602777580
0.995928520 0.162768280 0.520528190
0.121574820 0.641049620 0.688462940
0.120908340 0.162808610 0.435981250
0.993879270 0.232225260 0.602520720
0.493745410 0.573785910 0.521506730
0.118863390 0.232250580 0.687511510
0.119379990 0.573394770 0.435129680
0.993842590 0.504175410 0.603425510
0.993842590 0.300422000 0.520092180
0.118842590 0.504175410 0.686758840
0.118842590 0.300422000 0.436758840
0.993842590 0.368339800 0.936758840
0.993842590 0.436257610 0.853425510
0.118842590 0.368339800 0.020092180
0.118842590 0.436257610 0.770092180
0.995685820 0.641502160 0.936003150
0.995876030 0.162786300 0.853917160
0.120395830 0.641607610 0.020678510
0.120904400 0.162760420 0.769381760
0.993906540 0.232235230 0.935960860
0.495028070 0.572004610 0.855267040
0.118885140 0.232246820 0.020924010
0.119179690 0.571874690 0.770015770
0.993842590 0.504175410 0.936758840
0.993842590 0.300422000 0.853425510
0.118842590 0.504175410 0.020092180
0.118842590 0.300422000 0.770092180
0.243842590 0.368339800 0.270092180
0.243842590 0.436257610 0.186758840
0.368842590 0.368339800 0.353425510
0.368842590 0.436257610 0.103425510
0.245048370 0.640687340 0.266333320
0.245655790 0.162694760 0.187289940
0.368420230 0.641811580 0.352108050
0.370653180 0.162699060 0.102739980
0.243933010 0.232229940 0.269140450
0.243732460 0.571535250 0.185902410
0.368944760 0.232306830 0.354068580
0.369199680 0.572074640 0.102326980
0.243842590 0.504175410 0.270092180
0.243842590 0.300422000 0.186758840
0.368842590 0.504175410 0.353425510
0.368842590 0.300422000 0.103425510
0.243842590 0.368339800 0.603425510
0.243842590 0.436257610 0.520092180
0.368842590 0.368339800 0.686758840
0.368842590 0.436257610 0.436758840
0.248123530 0.641526570 0.606485740
0.245933810 0.162802070 0.520542130
0.371490740 0.639780930 0.692071220
0.370897970 0.162818200 0.435973330
0.243887310 0.232242430 0.602576900
0.244168820 0.573133500 0.520927240
0.368908850 0.232240670 0.687518250
0.369108050 0.572797060 0.435654050
0.243842590 0.504175410 0.603425510
0.243842590 0.300422000 0.520092180
0.368842590 0.504175410 0.686758840
0.368842590 0.300422000 0.436758840
0.243842590 0.368339800 0.936758840
0.243842590 0.436257610 0.853425510
0.368842590 0.368339800 0.020092180
0.368842590 0.436257610 0.770092180
0.245681430 0.641501160 0.936934930
0.245880640 0.162805040 0.853929790
0.371130230 0.641646700 0.020828090
0.370903030 0.162744180 0.769372080
0.243905790 0.232242790 0.936009900
0.243934340 0.572068690 0.854988980
0.368907950 0.232248680 0.020923290
0.369835720 0.570910480 0.772016910
0.243842590 0.504175410 0.936758840
0.243842590 0.300422000 0.853425510
0.368842590 0.504175410 0.020092180
0.368842590 0.300422000 0.770092180
0.493842590 0.368339800 0.270092180
0.493842590 0.436257610 0.186758840
0.618842590 0.368339800 0.353425510
0.618842590 0.436257610 0.103425510
0.494883680 0.641949770 0.269445210
0.495659230 0.162703130 0.187266680
0.621238180 0.641158750 0.351991460
0.620662910 0.162698040 0.102736450
0.493919500 0.232230420 0.269135230
0.493913730 0.572325050 0.187674800
0.618942370 0.232307530 0.354065160
0.618896880 0.572133220 0.102703500
0.493842590 0.504175410 0.270092180
0.493842590 0.300422000 0.186758840
0.618842590 0.504175410 0.353425510
0.618842590 0.300422000 0.103425510
0.493842590 0.368339800 0.603425510
0.493842590 0.436257610 0.520092180
0.618842590 0.368339800 0.686758840
0.618842590 0.436257610 0.436758840
0.495070940 0.642993360 0.606823810
0.495933600 0.162788940 0.520503040
0.621905810 0.641312380 0.688514240
0.620927480 0.162828180 0.435988760
0.493879270 0.232225260 0.602520720
0.994612180 0.572359950 0.520573620
0.618863390 0.232250580 0.687511510
0.618595350 0.572548790 0.436152700
0.493842590 0.504175410 0.603425510
0.493842590 0.300422000 0.520092180
0.618842590 0.504175410 0.686758840
0.618842590 0.300422000 0.436758840
0.493842590 0.368339800 0.936758840
0.493842590 0.436257610 0.853425510
0.618842590 0.368339800 0.020092180
0.618842590 0.436257610 0.770092180
0.496358510 0.641563090 0.936768660
0.495873250 0.162795240 0.853908700
0.621216880 0.641574630 0.020984430
0.620907670 0.162759830 0.769383890
0.493906540 0.232235230 0.935960860
0.993958300 0.572077660 0.854271990
0.618885140 0.232246820 0.020924010
0.619438510 0.571875710 0.769788420
0.493842590 0.504175410 0.936758840
0.493842590 0.300422000 0.853425510
0.618842590 0.504175410 0.020092180
0.618842590 0.300422000 0.770092180
0.743842590 0.368339800 0.270092180
0.743842590 0.436257610 0.186758840
0.868842590 0.368339800 0.353425510
0.868842590 0.436257610 0.103425510
0.746318320 0.640889610 0.268303860
0.745661850 0.162698970 0.187276930
0.871217450 0.641363700 0.353229020
0.870666730 0.162695310 0.102737200
0.743933010 0.232229940 0.269140450
0.744371530 0.571779520 0.186621800
0.868944760 0.232306830 0.354068580
0.868918550 0.571968280 0.101871380
0.743842590 0.504175410 0.270092180
0.743842590 0.300422000 0.186758840
0.868842590 0.504175410 0.353425510
0.868842590 0.300422000 0.103425510
0.743842590 0.368339800 0.603425510
0.743842590 0.436257610 0.520092180
0.868842590 0.368339800 0.686758840
0.868842590 0.436257610 0.436758840
0.746526880 0.641331630 0.603322060
0.745945470 0.162791490 0.520558640
0.872111260 0.641711350 0.687003510
0.870903670 0.162804600 0.435973590
0.743887310 0.232242430 0.602576900
0.744069510 0.572195490 0.520732530
0.868908850 0.232240670 0.687518250
0.869221750 0.572254140 0.435989210
0.743842590 0.504175410 0.603425510
0.743842590 0.300422000 0.520092180
0.868842590 0.504175410 0.686758840
0.868842590 0.300422000 0.436758840
0.743842590 0.368339800 0.936758840
0.743842590 0.436257610 0.853425510
0.868842590 0.368339800 0.020092180
0.868842590 0.436257610 0.770092180
0.746041760 0.641511520 0.936110110
0.745880490 0.162803490 0.853936660
0.870743070 0.641475950 0.020376230
0.870901060 0.162739790 0.769381770
0.743905790 0.232242790 0.936009900
0.744432780 0.572125350 0.854191120
0.868907950 0.232248680 0.020923290
0.869341440 0.572290420 0.769066230
0.743842590 0.504175410 0.936758840
0.743842590 0.300422000 0.853425510
0.868842590 0.504175410 0.020092180
0.868842590 0.300422000 0.770092180
0.435154120 0.778390280 0.567278870
0.000896810 0.116922990 0.253095640
0.125889430 0.116941750 0.036911270
0.001067060 0.116950420 0.586265890
0.125947150 0.117037140 0.370157620
0.000949500 0.116978040 0.919667780
0.126062530 0.116993410 0.703564630
0.250901820 0.116920030 0.253082220
0.375873440 0.116941550 0.036909370
0.251080530 0.117011840 0.586320820
0.375924060 0.117052350 0.370134630
0.250936670 0.116987790 0.919673440
0.376062260 0.116952420 0.703598180
0.999865270 0.686758240 0.201544600
0.123909200 0.691374770 0.405048670
0.005609930 0.687640370 0.538239920
0.125661330 0.686932030 0.754517100
0.000645240 0.687376410 0.870346030
0.124775760 0.687614280 0.085795870
0.251271240 0.686655630 0.200639510
0.368501010 0.688412040 0.414128400
0.255031700 0.687527120 0.543497980
0.376113500 0.685854380 0.757754440
0.250099120 0.687439520 0.871243350
0.376176910 0.687452670 0.086367390
0.500889920 0.116940150 0.253093090
0.625864710 0.116935680 0.036918520
0.501068330 0.116998300 0.586293860
0.625917410 0.117058580 0.370147660
0.500925420 0.116990500 0.919677870
0.626053510 0.116974310 0.703593040
0.750878750 0.116927030 0.253079540
0.875880750 0.116942070 0.036908020
0.751043770 0.116955150 0.586266800
0.875901040 0.117016280 0.370177470
0.750922910 0.116983410 0.919669230
0.876038940 0.116950600 0.703605330
0.501001310 0.687672380 0.203389370
0.632871470 0.686913780 0.416175900
0.493611950 0.691743070 0.549604020
0.627821830 0.686646500 0.755416620
0.501711370 0.687334770 0.871043710
0.626084680 0.687421840 0.086637740
0.751169900 0.687083830 0.203162340
0.877596680 0.687037780 0.419154180
0.750778330 0.686972090 0.537255890
0.876450760 0.687514700 0.753003590
0.751748640 0.687357140 0.870633240
0.875044900 0.687470570 0.085623720
0.352208500 0.781151590 0.538941400
0.477200990 0.774332970 0.645288760
0.501431350 0.793867370 0.494341290
0.265432990 0.808560940 0.614223120
0.451925640 0.114438930 0.292903610
0.076946240 0.114410360 0.997099350
0.452108610 0.114487230 0.626082860
0.076946600 0.114508980 0.330397790
0.451952270 0.114476880 0.959452130
0.077111880 0.114481520 0.663762100
0.201939530 0.114397680 0.292888020
0.326933460 0.114423840 0.997088960
0.202118900 0.114501980 0.626109530
0.326927010 0.114534740 0.330363670
0.201959600 0.114462810 0.959441570
0.327126810 0.114467830 0.663771550
0.452075330 0.690149490 0.163486680
0.089985440 0.692626870 0.456043440
0.076463490 0.689183900 0.794232050
0.452577280 0.689203280 0.830959120
0.075905750 0.689826770 0.125976230
0.201734180 0.689803260 0.161601590
0.322750950 0.689112170 0.456924960
0.326752850 0.688325490 0.797342290
0.201239600 0.689462960 0.831104400
0.327004030 0.689604240 0.126391540
0.161172230 0.804376990 0.684659840
0.198583220 0.888521310 0.672632630
0.951931610 0.114389700 0.292889240
0.576933240 0.114423290 0.997089360
0.952112580 0.114435550 0.626051540
0.576931650 0.114568700 0.330358790
0.951970640 0.114439570 0.959426530
0.577117600 0.114501640 0.663768740
0.701926140 0.114430250 0.292898340
0.826942340 0.114412400 0.997092400
0.702111720 0.114473960 0.626088880
0.826926970 0.114513390 0.330385790
0.701954920 0.114456090 0.959442320
0.827104160 0.114452800 0.663789310
0.950760250 0.689485190 0.161932440
0.588651090 0.703230830 0.440409900
0.958723020 0.690223740 0.496646390
0.578395840 0.689261330 0.794694270
0.951797000 0.689823110 0.830340830
0.577095900 0.689848730 0.126487660
0.702056160 0.689614760 0.163510650
0.829372660 0.689449400 0.459527330
0.366440370 0.743285810 0.555151540
0.827555090 0.689742960 0.792925400
0.702976500 0.689470240 0.830290500
0.826294530 0.689753820 0.125780430
0.560816140 0.803859120 0.675191720
0.491904690 0.829534430 0.654865910
0.522380870 0.834357480 0.803209260
0.512904310 0.788523420 0.802468930
0.446097320 0.814666180 0.783238220
0.594682820 0.793887630 0.525321330
0.587149280 0.789291380 0.429409160
0.635181020 0.852609050 0.428227150
0.565672240 0.860800930 0.490135230
0.557255730 0.855639820 0.394529240
0.258981070 0.792361400 0.733223770
0.197094640 0.870240360 0.772368090
0.295170200 0.876199110 0.723104140
0.364279570 0.805612030 0.422119500
0.279734930 0.771679120 0.435501670
0.237594090 0.848599000 0.418281510
0.299905950 0.864334580 0.503197970
0.215342210 0.829884050 0.516907340
0.250958280 0.720752010 0.564641980
0.702854740 0.687981000 0.496039950
0.508724540 0.806467700 0.684149710
0.496589090 0.811227410 0.773461770
0.569296150 0.804138540 0.474479350
0.582297060 0.845658000 0.445201390
0.226971410 0.815294080 0.689867380
0.229728370 0.865488910 0.715726190
0.315886770 0.797973540 0.462783030
0.264391470 0.837481890 0.476737470
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)
0.99384259 0.36833980 0.27009218
0.99384259 0.43625761 0.18675884
0.11884259 0.36833980 0.35342551
0.11884259 0.43625761 0.10342551
0.99512283 0.64090277 0.26732144
0.99565820 0.16269013 0.18729413
0.12013942 0.64241122 0.35029887
0.12065630 0.16269527 0.10274304
0.99391950 0.23223042 0.26913523
0.99335410 0.57170858 0.18648018
0.11894237 0.23230753 0.35406516
0.11850471 0.57202442 0.10208192
0.99384259 0.50417541 0.27009218
0.99384259 0.30042200 0.18675884
0.11884259 0.50417541 0.35342551
0.11884259 0.30042200 0.10342551
0.99384259 0.36833980 0.60342551
0.99384259 0.43625761 0.52009218
0.11884259 0.36833980 0.68675884
0.11884259 0.43625761 0.43675884
0.99772473 0.64171897 0.60277758
0.99592852 0.16276828 0.52052819
0.12157482 0.64104962 0.68846294
0.12090834 0.16280861 0.43598125
0.99387927 0.23222526 0.60252072
0.49374541 0.57378591 0.52150673
0.11886339 0.23225058 0.68751151
0.11937999 0.57339477 0.43512968
0.99384259 0.50417541 0.60342551
0.99384259 0.30042200 0.52009218
0.11884259 0.50417541 0.68675884
0.11884259 0.30042200 0.43675884
0.99384259 0.36833980 0.93675884
0.99384259 0.43625761 0.85342551
0.11884259 0.36833980 0.02009218
0.11884259 0.43625761 0.77009218
0.99568582 0.64150216 0.93600315
0.99587603 0.16278630 0.85391716
0.12039583 0.64160761 0.02067851
0.12090440 0.16276042 0.76938176
0.99390654 0.23223523 0.93596086
0.49502807 0.57200461 0.85526704
0.11888514 0.23224682 0.02092401
0.11917969 0.57187469 0.77001577
0.99384259 0.50417541 0.93675884
0.99384259 0.30042200 0.85342551
0.11884259 0.50417541 0.02009218
0.11884259 0.30042200 0.77009218
0.24384259 0.36833980 0.27009218
0.24384259 0.43625761 0.18675884
0.36884259 0.36833980 0.35342551
0.36884259 0.43625761 0.10342551
0.24504837 0.64068734 0.26633332
0.24565579 0.16269476 0.18728994
0.36842023 0.64181158 0.35210805
0.37065318 0.16269906 0.10273998
0.24393301 0.23222994 0.26914045
0.24373246 0.57153525 0.18590241
0.36894476 0.23230683 0.35406858
0.36919968 0.57207464 0.10232698
0.24384259 0.50417541 0.27009218
0.24384259 0.30042200 0.18675884
0.36884259 0.50417541 0.35342551
0.36884259 0.30042200 0.10342551
0.24384259 0.36833980 0.60342551
0.24384259 0.43625761 0.52009218
0.36884259 0.36833980 0.68675884
0.36884259 0.43625761 0.43675884
0.24812353 0.64152657 0.60648574
0.24593381 0.16280207 0.52054213
0.37149074 0.63978093 0.69207122
0.37089797 0.16281820 0.43597333
0.24388731 0.23224243 0.60257690
0.24416882 0.57313350 0.52092724
0.36890885 0.23224067 0.68751825
0.36910805 0.57279706 0.43565405
0.24384259 0.50417541 0.60342551
0.24384259 0.30042200 0.52009218
0.36884259 0.50417541 0.68675884
0.36884259 0.30042200 0.43675884
0.24384259 0.36833980 0.93675884
0.24384259 0.43625761 0.85342551
0.36884259 0.36833980 0.02009218
0.36884259 0.43625761 0.77009218
0.24568143 0.64150116 0.93693493
0.24588064 0.16280504 0.85392979
0.37113023 0.64164670 0.02082809
0.37090303 0.16274418 0.76937208
0.24390579 0.23224279 0.93600990
0.24393434 0.57206869 0.85498898
0.36890795 0.23224868 0.02092329
0.36983572 0.57091048 0.77201691
0.24384259 0.50417541 0.93675884
0.24384259 0.30042200 0.85342551
0.36884259 0.50417541 0.02009218
0.36884259 0.30042200 0.77009218
0.49384259 0.36833980 0.27009218
0.49384259 0.43625761 0.18675884
0.61884259 0.36833980 0.35342551
0.61884259 0.43625761 0.10342551
0.49488368 0.64194977 0.26944521
0.49565923 0.16270313 0.18726668
0.62123818 0.64115875 0.35199146
0.62066291 0.16269804 0.10273645
0.49391950 0.23223042 0.26913523
0.49391373 0.57232505 0.18767480
0.61894237 0.23230753 0.35406516
0.61889688 0.57213322 0.10270350
0.49384259 0.50417541 0.27009218
0.49384259 0.30042200 0.18675884
0.61884259 0.50417541 0.35342551
0.61884259 0.30042200 0.10342551
0.49384259 0.36833980 0.60342551
0.49384259 0.43625761 0.52009218
0.61884259 0.36833980 0.68675884
0.61884259 0.43625761 0.43675884
0.49507094 0.64299336 0.60682381
0.49593360 0.16278894 0.52050304
0.62190581 0.64131238 0.68851424
0.62092748 0.16282818 0.43598876
0.49387927 0.23222526 0.60252072
0.99461218 0.57235995 0.52057362
0.61886339 0.23225058 0.68751151
0.61859535 0.57254879 0.43615270
0.49384259 0.50417541 0.60342551
0.49384259 0.30042200 0.52009218
0.61884259 0.50417541 0.68675884
0.61884259 0.30042200 0.43675884
0.49384259 0.36833980 0.93675884
0.49384259 0.43625761 0.85342551
0.61884259 0.36833980 0.02009218
0.61884259 0.43625761 0.77009218
0.49635851 0.64156309 0.93676866
0.49587325 0.16279524 0.85390870
0.62121688 0.64157463 0.02098443
0.62090767 0.16275983 0.76938389
0.49390654 0.23223523 0.93596086
0.99395830 0.57207766 0.85427199
0.61888514 0.23224682 0.02092401
0.61943851 0.57187571 0.76978842
0.49384259 0.50417541 0.93675884
0.49384259 0.30042200 0.85342551
0.61884259 0.50417541 0.02009218
0.61884259 0.30042200 0.77009218
0.74384259 0.36833980 0.27009218
0.74384259 0.43625761 0.18675884
0.86884259 0.36833980 0.35342551
0.86884259 0.43625761 0.10342551
0.74631832 0.64088961 0.26830386
0.74566185 0.16269897 0.18727693
0.87121745 0.64136370 0.35322902
0.87066673 0.16269531 0.10273720
0.74393301 0.23222994 0.26914045
0.74437153 0.57177952 0.18662180
0.86894476 0.23230683 0.35406858
0.86891855 0.57196828 0.10187138
0.74384259 0.50417541 0.27009218
0.74384259 0.30042200 0.18675884
0.86884259 0.50417541 0.35342551
0.86884259 0.30042200 0.10342551
0.74384259 0.36833980 0.60342551
0.74384259 0.43625761 0.52009218
0.86884259 0.36833980 0.68675884
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8.94646490 19.62169855 13.03776214
14.72212949 19.63769115 13.62257996
8.92635779 19.63842049 2.07515781
10.85920811 19.63175990 2.68255736
12.82850408 19.62705247 7.53900997
5.66799704 21.15965232 9.10782172
12.80039042 19.63540946 13.00874204
10.87344367 19.62764574 13.62175425
12.78089243 19.63571862 2.06355499
8.67454703 22.88403635 11.07720211
7.60864401 23.61495388 10.74373667
8.08004103 23.75225512 13.17745915
7.93346025 22.44746393 13.16531329
6.90010844 23.19168871 12.84981407
9.19838735 22.60017076 8.61842699
9.08186066 22.46932600 7.04489097
9.82480217 24.27183570 7.02549891
8.74965982 24.50503985 8.04116348
8.61947560 24.35811482 6.47265066
4.00584668 22.55672247 12.02927650
3.04860471 24.77375890 12.67147861
4.56561001 24.94339093 11.86325375
5.63457439 22.93393770 6.92529674
4.32686157 21.96794512 7.14484475
3.67503886 24.15767872 6.86233064
4.63886126 24.60563481 8.25547093
3.33085301 23.62490677 8.48038699
3.88175241 20.51816641 9.26352197
10.87156032 19.58525047 8.13803638
7.86880874 22.95829667 11.22416698
7.68110100 23.09379476 12.68942153
8.80571345 22.89199080 7.78431296
9.00680788 24.07395516 7.30397846
3.51073022 23.20956359 11.31797113
3.55337410 24.63849595 11.74221103
4.88604811 22.71648730 7.59242302
4.08953323 23.84119995 7.82135970
--------------------------------------------------------------------------------------------------------
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 893558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28707. kBytes
fftplans : 85509. kBytes
grid : 211895. kBytes
one-center: 986. kBytes
wavefun : 536461. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 93 NGZ = 53
(NGX =160 NGY =280 NGZ =160)
gives a total of 251379 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 1550 (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) : 0.5898612E+04 (-0.4081490E+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 = 38739.70020482
-Hartree energ DENC = -80565.27144083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.81336321
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.01731219
eigenvalues EBANDS = -408.43683978
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5898.61187434 eV
energy without entropy = 5898.59456214 energy(sigma->0) = 5898.60610361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.6785431E+04 (-0.6469658E+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 = 38739.70020482
-Hartree energ DENC = -80565.27144083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.81336321
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.03084430
eigenvalues EBANDS = -7193.88175878
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -886.81951256 eV
energy without entropy = -886.85035686 energy(sigma->0) = -886.82979399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.9233296E+03 (-0.9125171E+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 = 38739.70020482
-Hartree energ DENC = -80565.27144083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.81336321
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = 0.02796238
eigenvalues EBANDS = -8117.20847858
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1810.14911428 eV
energy without entropy = -1810.17707666 energy(sigma->0) = -1810.15843508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.4101329E+02 (-0.4083198E+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 = 38739.70020482
-Hartree energ DENC = -80565.27144083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.81336321
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.01532828
eigenvalues EBANDS = -8158.17847393
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1851.16240029 eV
energy without entropy = -1851.14707201 energy(sigma->0) = -1851.15729086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1548427E+01 (-0.1546968E+01)
number of electron 1183.9999688 magnetization
augmentation part -0.8697749 magnetization
Broyden mixing:
rms(total) = 0.79214E+01 rms(broyden)= 0.79166E+01
rms(prec ) = 0.81713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -80565.27144083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -76.81336321
PAW double counting = 36041.75636066 -32744.94277886
entropy T*S EENTRO = -0.02298734
eigenvalues EBANDS = -8159.71924226
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1852.71082768 eV
energy without entropy = -1852.68784034 energy(sigma->0) = -1852.70316523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1126060E+03 (-0.3888210E+02)
number of electron 1183.9999745 magnetization
augmentation part -6.0980076 magnetization
Broyden mixing:
rms(total) = 0.47965E+01 rms(broyden)= 0.47949E+01
rms(prec ) = 0.48562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -81800.91960615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.93305777
PAW double counting = 63127.58263615 -59857.28709620
entropy T*S EENTRO = 0.07304212
eigenvalues EBANDS = -6873.78952948
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1740.10487163 eV
energy without entropy = -1740.17791375 energy(sigma->0) = -1740.12921900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) : 0.2599682E+01 (-0.1032493E+02)
number of electron 1183.9999752 magnetization
augmentation part -8.2909663 magnetization
Broyden mixing:
rms(total) = 0.21406E+01 rms(broyden)= 0.21395E+01
rms(prec ) = 0.21889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
1.2343 1.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82188.63369396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.07449910
PAW double counting = 97689.08282583 -94424.56632559
entropy T*S EENTRO = 0.02579591
eigenvalues EBANDS = -6507.79091487
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1737.50518942 eV
energy without entropy = -1737.53098533 energy(sigma->0) = -1737.51378806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.1756288E+01 (-0.1690870E+01)
number of electron 1183.9999757 magnetization
augmentation part -7.8470428 magnetization
Broyden mixing:
rms(total) = 0.16496E+01 rms(broyden)= 0.16462E+01
rms(prec ) = 0.17537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.3305 1.3305 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82254.46601191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.05445244
PAW double counting = 110890.12295453 -107626.15318222
entropy T*S EENTRO = 0.13940637
eigenvalues EBANDS = -6447.74914480
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1735.74890144 eV
energy without entropy = -1735.88830780 energy(sigma->0) = -1735.79537023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.2182252E+00 (-0.1865774E+01)
number of electron 1183.9999741 magnetization
augmentation part -6.8949370 magnetization
Broyden mixing:
rms(total) = 0.90040E+00 rms(broyden)= 0.89563E+00
rms(prec ) = 0.94018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.3777 1.0380 1.0380 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82330.50509647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.07191432
PAW double counting = 114630.24268095 -111366.77888481
entropy T*S EENTRO = 0.02548085
eigenvalues EBANDS = -6375.88939527
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1735.53067628 eV
energy without entropy = -1735.55615713 energy(sigma->0) = -1735.53916990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.1105167E+01 (-0.4086546E+00)
number of electron 1183.9999744 magnetization
augmentation part -7.1263687 magnetization
Broyden mixing:
rms(total) = 0.55386E+00 rms(broyden)= 0.55354E+00
rms(prec ) = 0.59162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.3742 1.0309 1.0309 0.9561 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82521.77718556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.27491780
PAW double counting = 123867.02409101 -120605.76894337
entropy T*S EENTRO = 0.02728661
eigenvalues EBANDS = -6195.50829979
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1734.42550914 eV
energy without entropy = -1734.45279575 energy(sigma->0) = -1734.43460468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.5089865E+00 (-0.2368643E+00)
number of electron 1183.9999748 magnetization
augmentation part -7.3919073 magnetization
Broyden mixing:
rms(total) = 0.29820E+00 rms(broyden)= 0.29793E+00
rms(prec ) = 0.32138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.3822 1.2805 0.4066 0.7978 0.7978 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82546.88270572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.05324168
PAW double counting = 123700.84749733 -120439.23507753
entropy T*S EENTRO = 0.03937458
eigenvalues EBANDS = -6171.04147712
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.91652263 eV
energy without entropy = -1733.95589721 energy(sigma->0) = -1733.92964749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) : 0.1056663E+00 (-0.7937421E-01)
number of electron 1183.9999748 magnetization
augmentation part -7.4209395 magnetization
Broyden mixing:
rms(total) = 0.17346E+00 rms(broyden)= 0.17302E+00
rms(prec ) = 0.18400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.3727 1.1887 0.9748 0.9748 0.4165 0.7146 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82558.39244068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.28453510
PAW double counting = 123252.14151724 -119990.27124298
entropy T*S EENTRO = 0.06696017
eigenvalues EBANDS = -6159.94280932
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.81085633 eV
energy without entropy = -1733.87781650 energy(sigma->0) = -1733.83317638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) : 0.1282575E-01 (-0.6431209E-02)
number of electron 1183.9999748 magnetization
augmentation part -7.3965354 magnetization
Broyden mixing:
rms(total) = 0.13371E+00 rms(broyden)= 0.13367E+00
rms(prec ) = 0.14426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.2991 1.4744 1.4744 1.0706 1.0706 0.8440 0.8440 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82564.49194455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.32491281
PAW double counting = 122995.35548963 -119733.37760582
entropy T*S EENTRO = 0.06910452
eigenvalues EBANDS = -6153.98061130
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79803058 eV
energy without entropy = -1733.86713509 energy(sigma->0) = -1733.82106542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1592933E-01 (-0.3262285E-01)
number of electron 1183.9999749 magnetization
augmentation part -7.4262682 magnetization
Broyden mixing:
rms(total) = 0.16341E+00 rms(broyden)= 0.16234E+00
rms(prec ) = 0.17401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.2101 2.2101 1.0695 1.0695 0.9822 0.9822 0.4105 0.7020 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82587.68392860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.66545830
PAW double counting = 122235.85020159 -118973.60359154
entropy T*S EENTRO = 0.07452429
eigenvalues EBANDS = -6131.38738943
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.78210124 eV
energy without entropy = -1733.85662553 energy(sigma->0) = -1733.80694267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.1132761E-01 (-0.1864216E-01)
number of electron 1183.9999748 magnetization
augmentation part -7.3813108 magnetization
Broyden mixing:
rms(total) = 0.42440E-01 rms(broyden)= 0.41415E-01
rms(prec ) = 0.48504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.4293 2.4293 1.1440 1.0811 1.0811 0.9100 0.9100 0.4109 0.6783 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82597.96316838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.79061313
PAW double counting = 122135.96101667 -118873.63708940
entropy T*S EENTRO = 0.07736659
eigenvalues EBANDS = -6121.30213638
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.77077363 eV
energy without entropy = -1733.84814023 energy(sigma->0) = -1733.79656250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1416535E-01 (-0.1809957E-01)
number of electron 1183.9999749 magnetization
augmentation part -7.4058437 magnetization
Broyden mixing:
rms(total) = 0.15155E+00 rms(broyden)= 0.15110E+00
rms(prec ) = 0.16315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.3870 2.3870 1.3413 1.0776 1.0776 0.9986 0.9986 0.7360 0.7360 0.4172
0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82606.78860820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.87655857
PAW double counting = 121985.14707565 -118722.75881615
entropy T*S EENTRO = 0.07126169
eigenvalues EBANDS = -6112.63503468
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.78493898 eV
energy without entropy = -1733.85620067 energy(sigma->0) = -1733.80869288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.1348688E-01 (-0.1363648E-01)
number of electron 1183.9999748 magnetization
augmentation part -7.3730973 magnetization
Broyden mixing:
rms(total) = 0.22043E-01 rms(broyden)= 0.20023E-01
rms(prec ) = 0.25457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.4006 2.4006 1.3833 1.1550 1.1550 1.1035 1.1035 0.7415 0.7415 0.6918
0.4203 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82614.07189538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.99015943
PAW double counting = 122043.30894790 -118780.92608667
entropy T*S EENTRO = 0.07683845
eigenvalues EBANDS = -6105.45204000
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.77145210 eV
energy without entropy = -1733.84829056 energy(sigma->0) = -1733.79706492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.7113197E-02 (-0.4078460E-03)
number of electron 1183.9999748 magnetization
augmentation part -7.3706998 magnetization
Broyden mixing:
rms(total) = 0.13071E-01 rms(broyden)= 0.12998E-01
rms(prec ) = 0.17515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.4680 2.4680 1.4037 1.4037 0.9637 0.9637 1.0135 1.0135 0.9523 0.8075
0.8075 0.4167 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82623.07262800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.07355171
PAW double counting = 122040.97637504 -118778.58410445
entropy T*S EENTRO = 0.07741532
eigenvalues EBANDS = -6096.55179907
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.77856530 eV
energy without entropy = -1733.85598063 energy(sigma->0) = -1733.80437041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3545256E-02 (-0.3240216E-03)
number of electron 1183.9999748 magnetization
augmentation part -7.3773126 magnetization
Broyden mixing:
rms(total) = 0.15350E-01 rms(broyden)= 0.15302E-01
rms(prec ) = 0.18401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.8470 2.5117 1.5585 1.5585 1.2955 1.2955 0.9711 0.9711 0.7743 0.7743
0.8042 0.8042 0.4183 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82631.65224059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.16964307
PAW double counting = 122051.14865230 -118788.75529344
entropy T*S EENTRO = 0.07726257
eigenvalues EBANDS = -6088.07275862
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.78211056 eV
energy without entropy = -1733.85937313 energy(sigma->0) = -1733.80786475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.5537967E-02 (-0.3160701E-03)
number of electron 1183.9999748 magnetization
augmentation part -7.3794161 magnetization
Broyden mixing:
rms(total) = 0.10974E-01 rms(broyden)= 0.10967E-01
rms(prec ) = 0.12765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
3.1817 2.5164 1.6633 1.3580 1.1758 1.1758 0.9937 0.9937 1.0850 0.7820
0.7820 0.8732 0.8732 0.4180 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82642.86787115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.25971581
PAW double counting = 122040.15544666 -118777.75733683
entropy T*S EENTRO = 0.07704568
eigenvalues EBANDS = -6076.95727285
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.78764852 eV
energy without entropy = -1733.86469420 energy(sigma->0) = -1733.81333042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.3054440E-02 (-0.3901643E-03)
number of electron 1183.9999748 magnetization
augmentation part -7.3697850 magnetization
Broyden mixing:
rms(total) = 0.20442E-01 rms(broyden)= 0.20355E-01
rms(prec ) = 0.22166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
3.4992 2.3706 2.2391 1.2334 1.2334 1.1786 1.1510 1.1510 0.9628 0.9628
0.7561 0.7561 0.7779 0.7779 0.4178 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82648.10514319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.27450747
PAW double counting = 122036.61862997 -118774.21931504
entropy T*S EENTRO = 0.07760895
eigenvalues EBANDS = -6071.73961527
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79070296 eV
energy without entropy = -1733.86831191 energy(sigma->0) = -1733.81657261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1907630E-02 (-0.9453387E-04)
number of electron 1183.9999748 magnetization
augmentation part -7.3688089 magnetization
Broyden mixing:
rms(total) = 0.19016E-01 rms(broyden)= 0.19013E-01
rms(prec ) = 0.20589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
4.3514 2.6208 1.9499 1.9499 1.2367 1.2367 1.0430 1.0430 0.8497 0.8497
0.8038 0.8038 0.9327 0.8555 0.8555 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82651.95787805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.30294520
PAW double counting = 122049.74164787 -118787.34750212
entropy T*S EENTRO = 0.07771579
eigenvalues EBANDS = -6067.91216344
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79261059 eV
energy without entropy = -1733.87032639 energy(sigma->0) = -1733.81851586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2042166E-02 (-0.7750053E-04)
number of electron 1183.9999748 magnetization
augmentation part -7.3720687 magnetization
Broyden mixing:
rms(total) = 0.90835E-02 rms(broyden)= 0.90603E-02
rms(prec ) = 0.98331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
5.3513 2.5886 2.3101 1.8153 1.3296 1.3296 0.9636 0.9636 0.9475 0.9475
0.8013 0.8013 1.0556 0.8550 0.8550 0.8525 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82656.22636887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31156726
PAW double counting = 122048.92578380 -118786.53125191
entropy T*S EENTRO = 0.07750614
eigenvalues EBANDS = -6063.65451332
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79465276 eV
energy without entropy = -1733.87215890 energy(sigma->0) = -1733.82048814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.1098499E-02 (-0.3751861E-04)
number of electron 1183.9999748 magnetization
augmentation part -7.3733276 magnetization
Broyden mixing:
rms(total) = 0.29751E-02 rms(broyden)= 0.29248E-02
rms(prec ) = 0.32577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
5.8161 2.5552 2.3538 1.5591 1.2704 1.2704 0.9466 0.9466 0.9542 0.9542
1.0886 1.0886 0.8017 0.8017 0.8285 0.8488 0.8488 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82658.43932039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.32132748
PAW double counting = 122053.80766031 -118791.41493030
entropy T*S EENTRO = 0.07741553
eigenvalues EBANDS = -6061.45052803
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79575126 eV
energy without entropy = -1733.87316679 energy(sigma->0) = -1733.82155643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.4675172E-03 (-0.1163437E-04)
number of electron 1183.9999748 magnetization
augmentation part -7.3744588 magnetization
Broyden mixing:
rms(total) = 0.18391E-02 rms(broyden)= 0.18035E-02
rms(prec ) = 0.20888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
6.5424 2.6397 2.6397 1.9465 1.9465 1.2394 1.2394 0.9318 0.9318 0.9215
0.9215 1.0497 1.0497 0.7971 0.7971 0.8276 0.8276 0.7649 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82659.10048972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.32276351
PAW double counting = 122054.01083437 -118791.61832214
entropy T*S EENTRO = 0.07732730
eigenvalues EBANDS = -6060.79095625
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79621878 eV
energy without entropy = -1733.87354608 energy(sigma->0) = -1733.82199454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.5945649E-03 (-0.5512523E-05)
number of electron 1183.9999748 magnetization
augmentation part -7.3748779 magnetization
Broyden mixing:
rms(total) = 0.31634E-02 rms(broyden)= 0.31564E-02
rms(prec ) = 0.34563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
7.3152 2.8247 2.4854 2.1012 2.1012 1.2173 1.2173 0.9443 0.9443 1.1991
0.9080 0.9080 0.9769 0.9769 0.7956 0.7956 0.8006 0.8091 0.8091 0.4179
0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82659.87512679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.32048225
PAW double counting = 122054.55470779 -118792.16278193
entropy T*S EENTRO = 0.07721980
eigenvalues EBANDS = -6060.01393862
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79681334 eV
energy without entropy = -1733.87403314 energy(sigma->0) = -1733.82255328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.2703070E-03 (-0.2296162E-05)
number of electron 1183.9999748 magnetization
augmentation part -7.3748527 magnetization
Broyden mixing:
rms(total) = 0.29866E-02 rms(broyden)= 0.29863E-02
rms(prec ) = 0.32389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.4642 3.1836 2.4901 2.1021 2.1021 1.1754 1.1754 0.9393 0.9393 1.2171
1.0508 1.0508 0.9093 0.9093 0.8034 0.8034 0.8389 0.8389 0.9026 0.7620
0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.15944754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31841831
PAW double counting = 122053.12281031 -118790.73026798
entropy T*S EENTRO = 0.07720205
eigenvalues EBANDS = -6059.72842294
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79708365 eV
energy without entropy = -1733.87428570 energy(sigma->0) = -1733.82281767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) :-0.1165764E-03 (-0.5192380E-05)
number of electron 1183.9999748 magnetization
augmentation part -7.3742987 magnetization
Broyden mixing:
rms(total) = 0.50379E-03 rms(broyden)= 0.45188E-03
rms(prec ) = 0.53173E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
7.8173 3.5070 2.5419 2.0323 2.0323 0.9649 0.9649 1.2269 1.2269 1.2665
1.2665 1.1148 1.1148 0.9101 0.9101 0.7967 0.7967 0.9528 0.8200 0.8200
0.7802 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.23513790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31795223
PAW double counting = 122055.15789968 -118792.76581274
entropy T*S EENTRO = 0.07727137
eigenvalues EBANDS = -6059.65199700
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79720022 eV
energy without entropy = -1733.87447159 energy(sigma->0) = -1733.82295735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.1295812E-03 (-0.1516617E-05)
number of electron 1183.9999748 magnetization
augmentation part -7.3742736 magnetization
Broyden mixing:
rms(total) = 0.78284E-03 rms(broyden)= 0.77881E-03
rms(prec ) = 0.84547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.8561 3.5662 2.4534 2.4534 1.7843 1.7843 1.2265 1.2265 0.9540 0.9540
1.1782 1.0081 1.0081 0.8929 0.8929 0.4179 0.3806 0.8016 0.8016 0.8673
0.8673 0.8014 0.8014 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.29453867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31694668
PAW double counting = 122053.91487364 -118791.52220644
entropy T*S EENTRO = 0.07728545
eigenvalues EBANDS = -6059.59231461
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79732981 eV
energy without entropy = -1733.87461525 energy(sigma->0) = -1733.82309162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.3745234E-04 (-0.4624405E-06)
number of electron 1183.9999748 magnetization
augmentation part -7.3743810 magnetization
Broyden mixing:
rms(total) = 0.44580E-03 rms(broyden)= 0.44500E-03
rms(prec ) = 0.47979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
8.0732 3.7633 2.3924 2.3924 2.0279 2.0279 1.2435 1.2435 0.9867 0.9867
1.1130 1.1130 0.9210 0.9210 1.1230 0.9615 0.9615 0.7939 0.7939 0.8059
0.8059 0.7978 0.7978 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.28206666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31545236
PAW double counting = 122052.64544535 -118790.25231107
entropy T*S EENTRO = 0.07727001
eigenvalues EBANDS = -6059.60378139
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79736726 eV
energy without entropy = -1733.87463726 energy(sigma->0) = -1733.82312393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.4006908E-04 (-0.4464341E-06)
number of electron 1183.9999748 magnetization
augmentation part -7.3741360 magnetization
Broyden mixing:
rms(total) = 0.55908E-03 rms(broyden)= 0.55831E-03
rms(prec ) = 0.61031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
8.1385 4.1826 2.5628 2.3670 1.8453 1.8453 1.2839 1.2839 1.3591 0.9828
0.9828 1.0402 1.0402 0.9187 0.9187 0.9806 0.9806 0.7989 0.7989 0.8356
0.8356 0.9058 0.9058 0.7904 0.4179 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.29036778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31465402
PAW double counting = 122052.80067265 -118790.40735456
entropy T*S EENTRO = 0.07727700
eigenvalues EBANDS = -6059.59491281
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79740733 eV
energy without entropy = -1733.87468433 energy(sigma->0) = -1733.82316633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1271012E-04 (-0.5861275E-06)
number of electron 1183.9999748 magnetization
augmentation part -7.3743113 magnetization
Broyden mixing:
rms(total) = 0.39767E-03 rms(broyden)= 0.39378E-03
rms(prec ) = 0.42264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
8.2386 4.3447 2.6341 2.3109 1.9665 1.9665 1.1217 1.1217 1.1864 1.1864
1.2963 0.9782 0.9782 1.0742 1.0742 0.9173 0.9173 0.7973 0.7973 0.3806
0.4179 0.8934 0.8934 0.7920 0.7920 0.7896 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.30337598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31553071
PAW double counting = 122052.99651084 -118790.60334798
entropy T*S EENTRO = 0.07726219
eigenvalues EBANDS = -6059.58262396
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79742004 eV
energy without entropy = -1733.87468223 energy(sigma->0) = -1733.82317410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6250804E-05 (-0.1122419E-06)
number of electron 1183.9999748 magnetization
augmentation part -7.3743113 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 517.66239122
Ewald energy TEWEN = 38739.70020482
-Hartree energ DENC = -82660.29953741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31534639
PAW double counting = 122052.91311519 -118790.51994792
entropy T*S EENTRO = 0.07726031
eigenvalues EBANDS = -6059.58628698
atomic energy EATOM = 44394.94002811
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1733.79742629 eV
energy without entropy = -1733.87468659 energy(sigma->0) = -1733.82317972
--------------------------------------------------------------------------------------------------------
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 -87.5397 2 -87.5264 3 -87.5484 4 -87.5261 5 -87.7688
6 -87.9350 7 -87.6836 8 -87.9339 9 -87.5321 10 -87.4511
11 -87.5345 12 -87.4694 13 -87.5296 14 -87.5530 15 -87.5482
16 -87.5537 17 -87.5466 18 -87.5410 19 -87.5466 20 -87.5498
21 -87.8488 22 -87.9368 23 -87.8783 24 -87.9379 25 -87.5329
26 -87.4179 27 -87.5324 28 -87.4979 29 -87.5362 30 -87.5561
31 -87.5393 32 -87.5581 33 -87.5429 34 -87.5332 35 -87.5409
36 -87.5364 37 -87.9025 38 -87.9327 39 -87.8922 40 -87.9333
41 -87.5324 42 -87.4704 43 -87.5321 44 -87.5015 45 -87.5215
46 -87.5547 47 -87.5025 48 -87.5566 49 -87.5399 50 -87.5230
51 -87.5423 52 -87.5336 53 -87.7330 54 -87.9370 55 -87.7146
56 -87.9367 57 -87.5327 58 -87.4289 59 -87.5338 60 -87.4904
61 -87.5174 62 -87.5529 63 -87.5201 64 -87.5554 65 -87.5568
66 -87.5620 67 -87.5389 68 -87.5352 69 -87.9913 70 -87.9404
71 -87.6891 72 -87.9399 73 -87.5364 74 -87.5665 75 -87.5318
76 -87.4419 77 -87.5791 78 -87.5616 79 -87.5217 80 -87.5552
81 -87.5424 82 -87.5329 83 -87.5429 84 -87.5224 85 -87.9080
86 -87.9339 87 -87.9040 88 -87.9353 89 -87.5327 90 -87.4701
91 -87.5337 92 -87.3994 93 -87.5072 94 -87.5550 95 -87.5205
96 -87.5537 97 -87.5460 98 -87.5361 99 -87.5435 100 -87.5327
101 -87.9073 102 -87.9393 103 -87.9682 104 -87.9369 105 -87.5350
106 -87.5093 107 -87.5337 108 -87.5045 109 -87.5332 110 -87.5562
111 -87.5306 112 -87.5560 113 -87.5396 114 -87.5314 115 -87.5364
116 -87.5375 117 -87.3354 118 -87.9399 119 -87.7377 120 -87.9386
121 -87.5323 122 -87.4779 123 -87.5311 124 -87.4735 125 -87.5115
126 -87.5527 127 -87.5094 128 -87.5552 129 -87.5432 130 -87.5314
131 -87.5439 132 -87.5218 133 -87.9052 134 -87.9358 135 -87.9104
136 -87.9355 137 -87.5338 138 -87.5020 139 -87.5341 140 -87.4302
141 -87.5055 142 -87.5549 143 -87.5232 144 -87.5533 145 -87.5421
146 -87.5314 147 -87.5410 148 -87.5326 149 -87.8630 150 -87.9370
151 -87.8629 152 -87.9343 153 -87.5332 154 -87.4875 155 -87.5324
156 -87.4750 157 -87.5327 158 -87.5545 159 -87.5263 160 -87.5548
161 -87.5414 162 -87.5342 163 -87.5443 164 -87.5361 165 -87.8441
166 -87.9377 167 -87.8751 168 -87.9360 169 -87.5321 170 -87.4779
171 -87.5322 172 -87.4776 173 -87.5256 174 -87.5535 175 -87.5347
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.919 26.398 -0.000 0.000 0.000 -0.000 0.001 0.000
26.398 36.838 -0.000 0.000 0.000 -0.001 0.001 0.000
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total augmentation occupancy for first ion, spin component: 1
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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 57137.10369-76767.96741 58370.01408 -195.83536 1.15278 -459.81125
Hartree 70630.42829-58007.85952 70037.81870 -227.22798 -6.76735 -383.60496
E(xc) -4359.80254 -4365.86027 -4353.19683 0.00236 0.11662 -0.99523
Local ************119770.27934************ 428.43358 11.68670 827.74475
n-local 5871.02776 5845.67964 5883.13591 1.53064 -0.72354 10.44513
augment -772.01031 -744.96198 -769.12297 0.29022 -0.86041 0.99710
Kinetic 13637.35817 13786.80202 13338.68934 -2.13489 -1.26078 11.57838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 113.6318732 33.7742168 -22.1174050 5.0585727 3.3440231 6.3539256
in kB 25.2016392 7.4905535 -4.9052686 1.1219064 0.7416481 1.4091939
external PRESSURE = 9.2623080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7224.07
direct lattice vectors reciprocal lattice vectors
15.467720000 0.000000000 0.000000000 0.064650769 0.000000000 0.000000000
0.000000000 28.467720000 0.000000000 0.000000000 0.035127506 0.000000000
0.000000000 0.000000000 16.406010000 0.000000000 0.000000000 0.060953273
length of vectors
15.467720000 28.467720000 16.406010000 0.064650769 0.035127506 0.060953273
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.157E+03 -.371E+03 0.145E+03 -.161E+03 0.374E+03 -.144E+03 0.252E+01 -.156E+01 -.241E+01 -.174E-02 -.798E-03 0.382E-02
-----------------------------------------------------------------------------------------------
0.828E+03 -.385E+02 -.578E+02 0.909E-12 -.705E-11 -.483E-12 -.828E+03 0.383E+02 0.580E+02 -.167E-01 0.235E-01 0.941E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.37248 10.48579 4.43114 -0.001626 -0.007059 0.004490
15.37248 12.41926 3.06397 0.007659 -0.000241 -0.001425
1.83822 10.48579 5.79830 0.003080 -0.012184 -0.016789
1.83822 12.41926 1.69680 -0.011350 0.011585 0.016976
15.39228 18.24504 4.38568 -0.011324 -0.013558 0.013756
15.40056 4.63142 3.07275 0.007970 0.006463 -0.007975
1.85828 18.28798 5.74701 0.011165 -0.102036 -0.069807
1.86628 4.63156 1.68560 -0.003765 0.011654 0.001464
15.37367 6.61107 4.41544 0.002256 0.000758 -0.002701
15.36492 16.27524 3.05940 0.003749 -0.006522 -0.005175
1.83977 6.61327 5.80880 -0.001568 -0.006509 0.013560
1.83300 16.28423 1.67476 0.000394 0.000069 0.006942
15.37248 14.35272 4.43114 -0.013272 -0.053405 0.019654
15.37248 8.55233 3.06397 0.001053 0.015353 -0.030480
1.83822 14.35272 5.79830 0.032030 0.129334 0.018744
1.83822 8.55233 1.69680 -0.002714 0.014326 0.029405
15.37248 10.48579 9.89980 0.000774 -0.012677 0.015795
15.37248 12.41926 8.53264 0.003802 0.003876 -0.009721
1.83822 10.48579 11.26697 -0.002171 -0.012879 0.000712
1.83822 12.41926 7.16547 -0.006320 0.031106 0.009822
15.43253 18.26828 9.88918 -0.022351 -0.023667 0.019504
15.40474 4.63364 8.53979 -0.006488 0.007760 -0.006932
1.88049 18.24922 11.29493 -0.035476 0.079794 0.005595
1.87018 4.63479 7.15271 -0.002972 0.016785 0.005398
15.37305 6.61092 9.88496 0.002807 0.007349 0.008414
7.63712 16.33438 8.55584 -0.015346 -0.028390 0.059285
1.83855 6.61164 11.27932 -0.000475 0.002227 -0.003289
1.84654 16.32324 7.13874 -0.018174 0.012656 0.014577
15.37248 14.35272 9.89980 0.010844 0.016165 0.003815
15.37248 8.55233 8.53264 -0.001862 -0.001266 -0.034555
1.83822 14.35272 11.26697 -0.000139 -0.054769 -0.018825
1.83822 8.55233 7.16547 -0.001567 0.019292 0.019971
15.37248 10.48579 15.36847 0.000699 -0.013634 0.022426
15.37248 12.41926 14.00131 -0.006663 0.011610 -0.010953
1.83822 10.48579 0.32963 -0.000121 -0.009285 -0.017948
1.83822 12.41926 12.63414 0.003246 -0.003973 0.008928
15.40099 18.26210 15.35608 0.004908 0.007986 -0.006168
15.40393 4.63415 14.00937 -0.000235 0.004566 0.005019
1.86225 18.26511 0.33925 -0.006041 -0.014301 -0.021768
1.87012 4.63342 12.62248 -0.001996 0.018247 0.009767
15.37347 6.61121 15.35538 -0.001639 0.010743 0.001733
7.65696 16.28367 14.03152 0.015569 0.008991 -0.020419
1.83888 6.61154 0.34328 -0.001050 -0.004468 -0.013748
1.84344 16.27997 12.63289 0.024955 -0.025567 0.002827
15.37248 14.35272 15.36847 0.003057 -0.078974 0.060368
15.37248 8.55233 14.00131 -0.003201 0.008650 -0.021769
1.83822 14.35272 0.32963 -0.011257 -0.091449 -0.092358
1.83822 8.55233 12.63414 -0.000457 -0.004787 0.022936
3.77169 10.48579 4.43114 0.004011 -0.011656 -0.000633
3.77169 12.41926 3.06397 -0.001829 0.012654 -0.002603
5.70515 10.48579 5.79830 -0.003858 -0.012354 -0.004709
5.70515 12.41926 1.69680 -0.002225 0.006057 0.015374
3.79034 18.23891 4.36947 0.020404 -0.061985 0.007598
3.79973 4.63155 3.07268 0.006862 0.009709 -0.010091
5.69862 18.27091 5.77669 -0.002196 0.072203 0.130090
5.73316 4.63167 1.68555 -0.003810 0.014265 0.003559
3.77309 6.61106 4.41552 0.000757 0.000510 -0.003723
3.76999 16.27031 3.04992 -0.017469 -0.003512 -0.005341
5.70673 6.61325 5.80885 -0.003526 -0.005629 0.015922
5.71068 16.28566 1.67878 0.005425 0.010838 0.012076
3.77169 14.35272 4.43114 0.000333 -0.065451 -0.002080
3.77169 8.55233 3.06397 -0.001349 0.014763 -0.029677
5.70515 14.35272 5.79830 -0.014050 0.059506 0.034434
5.70515 8.55233 1.69680 -0.002408 0.015085 0.031014
3.77169 10.48579 9.89980 0.000638 -0.007008 0.038115
3.77169 12.41926 8.53264 0.007878 0.020180 -0.051108
5.70515 10.48579 11.26697 0.003305 -0.015198 0.011377
5.70515 12.41926 7.16547 0.008060 0.020379 -0.012612
3.83791 18.26280 9.95001 -0.044981 -0.682017 0.659621
3.80404 4.63460 8.54002 -0.007740 0.013312 -0.010920
5.74611 18.21310 11.35413 0.154493 -0.204135 0.031794
5.73695 4.63506 7.15258 -0.001984 0.021680 0.006353
3.77238 6.61141 9.88588 0.000641 0.010062 0.011073
3.77673 16.31580 8.54634 0.010175 0.056959 -0.078915
5.70618 6.61136 11.27943 -0.002494 0.002201 -0.001246
5.70926 16.30623 7.14734 0.057022 -0.005949 0.005073
3.77169 14.35272 9.89980 -0.000628 0.157113 0.038011
3.77169 8.55233 8.53264 -0.000591 0.002551 -0.044382
5.70515 14.35272 11.26697 0.031319 -0.093017 0.006212
5.70515 8.55233 7.16547 0.002399 0.017522 0.014640
3.77169 10.48579 15.36847 -0.002675 -0.010383 0.023362
3.77169 12.41926 14.00131 0.006953 0.005181 -0.007782
5.70515 10.48579 0.32963 0.002385 -0.010380 -0.019622
5.70515 12.41926 12.63414 -0.006462 -0.013729 -0.016819
3.80013 18.26208 15.37136 -0.002272 -0.008402 -0.017257
3.80321 4.63469 14.00958 -0.000877 0.003810 0.003811
5.74054 18.26622 0.34171 -0.005642 -0.026387 -0.026186
5.73702 4.63296 12.62233 -0.002592 0.024691 0.012991
3.77267 6.61142 15.35619 -0.001806 0.009566 -0.000907
3.77311 16.28549 14.02696 0.030073 -0.038385 0.016620
5.70616 6.61159 0.34327 -0.000142 -0.003941 -0.013470
5.72052 16.25252 12.66572 -0.120272 0.030144 0.008240
3.77169 14.35272 15.36847 -0.048628 -0.068810 0.119361
3.77169 8.55233 14.00131 -0.001195 0.006104 -0.020555
5.70515 14.35272 0.32963 0.031835 -0.063900 -0.076420
5.70515 8.55233 12.63414 -0.001842 -0.007556 0.016601
7.63862 10.48579 4.43114 0.002219 -0.008417 0.011305
7.63862 12.41926 3.06397 -0.000261 0.019740 -0.022062
9.57208 10.48579 5.79830 0.002228 -0.009206 -0.009742
9.57208 12.41926 1.69680 0.010353 0.012127 0.017657
7.65472 18.27485 4.42052 -0.024215 -0.016878 0.025866
7.66672 4.63179 3.07230 0.005846 0.012080 -0.012256
9.60914 18.25233 5.77478 -0.121294 -0.216457 -0.073829
9.60024 4.63164 1.68550 -0.003230 0.015324 0.004517
7.63981 6.61107 4.41544 0.003224 0.001967 -0.000098
7.63972 16.29279 3.07899 0.016443 0.003366 0.009682
9.57363 6.61327 5.80880 -0.001281 -0.004080 0.014221
9.57292 16.28733 1.68495 -0.004162 0.001245 0.009134
7.63862 14.35272 4.43114 -0.000088 -0.025884 0.034183
7.63862 8.55233 3.06397 -0.001013 0.017218 -0.035135
9.57208 14.35272 5.79830 -0.001941 0.052998 0.010522
9.57208 8.55233 1.69680 -0.002274 0.014480 0.030758
7.63862 10.48579 9.89980 0.001525 -0.016226 0.012550
7.63862 12.41926 8.53264 -0.002155 0.017101 -0.005081
9.57208 10.48579 11.26697 -0.001504 -0.012877 0.005440
9.57208 12.41926 7.16547 0.001139 0.019278 -0.001066
7.65762 18.30455 9.95556 -0.191645 1.253934 -0.750720
7.67096 4.63423 8.53938 -0.006259 0.017156 -0.009839
9.61946 18.25670 11.29577 -0.063270 -0.178567 -0.021825
9.60433 4.63535 7.15284 -0.001081 0.018837 0.007204
7.63919 6.61092 9.88496 0.002471 0.008723 0.007054
15.38438 16.29378 8.54054 0.001389 0.002088 -0.008172
9.57241 6.61164 11.27932 0.000366 -0.000032 -0.002076
9.56826 16.29916 7.15553 -0.039164 -0.012473 0.010625
7.63862 14.35272 9.89980 0.014946 0.185012 -0.076382
7.63862 8.55233 8.53264 -0.001349 0.000179 -0.032207
9.57208 14.35272 11.26697 -0.014273 -0.063957 -0.014109
9.57208 8.55233 7.16547 -0.001466 0.017201 0.017297
7.63862 10.48579 15.36847 -0.002827 -0.011141 0.023860
7.63862 12.41926 14.00131 0.007154 0.012496 -0.015276
9.57208 10.48579 0.32963 0.001591 -0.010546 -0.019416
9.57208 12.41926 12.63414 0.007012 -0.002685 -0.003974
7.67753 18.26384 15.36864 -0.001105 -0.040898 0.019990
7.67003 4.63441 14.00923 -0.000683 0.009877 0.001098
9.60881 18.26417 0.34427 -0.002264 -0.022583 -0.025851
9.60403 4.63340 12.62252 -0.001208 0.025858 0.013071
7.63961 6.61121 15.35538 -0.002298 0.012113 0.002492
15.37427 16.28575 14.01519 -0.012253 0.009452 -0.016482
9.57274 6.61154 0.34328 -0.001123 -0.004094 -0.015758
9.58130 16.28000 12.62916 0.067593 0.015729 0.023647
7.63862 14.35272 15.36847 0.035834 -0.113329 0.129714
7.63862 8.55233 14.00131 -0.001301 0.008886 -0.023014
9.57208 14.35272 0.32963 -0.014175 -0.060024 -0.044819
9.57208 8.55233 12.63414 -0.001670 -0.003954 0.019129
11.50555 10.48579 4.43114 0.003714 -0.009544 0.006691
11.50555 12.41926 3.06397 0.001427 0.007453 -0.010764
13.43901 10.48579 5.79830 0.002931 -0.014203 -0.006210
13.43901 12.41926 1.69680 0.006998 0.012223 0.018292
11.54384 18.24467 4.40180 0.004666 0.027400 0.018846
11.53369 4.63167 3.07247 0.007342 0.009183 -0.010338
13.47575 18.25816 5.79508 0.004988 -0.002845 0.012586
13.46723 4.63156 1.68551 -0.003225 0.012624 0.002535
11.50695 6.61106 4.41552 0.000520 0.001510 -0.002421
11.51373 16.27726 3.06172 -0.005662 -0.004088 0.011222
13.44059 6.61325 5.80885 -0.001132 -0.007373 0.016423
13.44019 16.28263 1.67130 0.004609 0.018351 0.015617
11.50555 14.35272 4.43114 0.007056 -0.056192 0.027306
11.50555 8.55233 3.06397 0.000058 0.016179 -0.032706
13.43901 14.35272 5.79830 0.010175 -0.016717 -0.017089
13.43901 8.55233 1.69680 -0.001182 0.015585 0.030869
11.50555 10.48579 9.89980 -0.001252 -0.014372 0.013315
11.50555 12.41926 8.53264 0.004262 0.002809 -0.006420
13.43901 10.48579 11.26697 -0.003325 -0.011952 -0.002953
13.43901 12.41926 7.16547 -0.002997 0.016484 -0.007216
11.54707 18.25725 9.89811 -0.036769 -0.025163 0.050208
11.53808 4.63430 8.54029 -0.006837 0.013183 -0.007280
13.48957 18.26806 11.27099 0.000721 0.001987 -0.027154
13.47089 4.63468 7.15259 -0.002987 0.014889 0.002505
11.50624 6.61141 9.88588 -0.000031 0.005373 0.005339
11.50906 16.28910 8.54314 0.007090 0.008892 -0.009568
13.44004 6.61136 11.27943 -0.004175 0.003034 -0.003663
13.44488 16.29077 7.15284 -0.001131 -0.004834 -0.009402
11.50555 14.35272 9.89980 -0.008088 -0.024030 0.023793
11.50555 8.55233 8.53264 0.000188 -0.000286 -0.032546
13.43901 14.35272 11.26697 0.003201 -0.026451 -0.033119
13.43901 8.55233 7.16547 -0.001874 0.018305 0.015907
11.50555 10.48579 15.36847 0.001764 -0.009823 0.021396
11.50555 12.41926 14.00131 -0.010706 0.006519 -0.004855
13.43901 10.48579 0.32963 0.001305 -0.010907 -0.018706
13.43901 12.41926 12.63414 0.004386 -0.001355 0.011609
11.53957 18.26237 15.35783 0.011094 -0.021641 0.003394
11.53707 4.63464 14.00969 -0.001125 0.007210 0.002093
13.46841 18.26136 0.33429 -0.013698 -0.007932 -0.019751
13.47085 4.63283 12.62249 -0.000856 0.020635 0.010289
11.50653 6.61142 15.35619 -0.000615 0.009530 -0.001084
11.51468 16.28710 14.01387 -0.022628 -0.037604 0.007913
13.44002 6.61159 0.34327 0.000146 -0.004213 -0.012849
13.44673 16.29180 12.61731 -0.006467 -0.002952 0.018399
11.50555 14.35272 15.36847 0.038849 -0.038610 0.056210
11.50555 8.55233 14.00131 -0.002762 0.005364 -0.019602
13.43901 14.35272 0.32963 -0.016530 -0.111766 -0.112507
13.43901 8.55233 12.63414 0.000361 -0.005015 0.023525
6.73084 22.15900 9.30678 17.083977 -1.000349 -2.655726
0.01387 3.32853 4.15229 0.000501 -0.011306 0.009618
1.94722 3.32906 0.60557 -0.000487 -0.006268 -0.000747
0.01650 3.32931 9.61828 -0.000371 -0.005762 -0.000470
1.94812 3.33178 6.07281 0.002278 -0.013063 -0.008796
0.01469 3.33010 15.08808 -0.000439 -0.004907 0.000902
1.94990 3.33054 11.54269 0.001803 -0.004695 -0.004322
3.88088 3.32845 4.15207 0.001187 -0.015248 0.011892
5.81391 3.32906 0.60554 0.000323 -0.009739 -0.001928
3.88364 3.33106 9.61919 0.002100 -0.009333 0.000306
5.81469 3.33221 6.07243 0.000158 -0.024281 -0.010455
3.88142 3.33038 15.08817 0.001098 -0.004573 0.001207
5.81683 3.32937 11.54324 0.001970 -0.013303 -0.006740
15.46564 19.55044 3.30654 0.006808 0.018904 0.003594
1.91659 19.68186 6.64523 0.078717 0.137227 0.097599
0.08677 19.57555 8.83037 0.031864 0.022920 -0.030838
1.94369 19.55539 12.37862 0.030358 -0.032363 -0.040674
0.00998 19.56804 14.27891 -0.001936 -0.008057 0.001341
1.93000 19.57481 1.40757 0.001954 0.024063 0.022667
3.88659 19.54752 3.29169 -0.004834 0.052871 -0.002914
5.69987 19.59752 6.79419 -0.268956 0.156963 -0.243918
3.94476 19.57233 8.91663 0.097877 2.009676 -0.141684
5.81762 19.52471 12.43173 -0.033191 0.096439 -0.008149
3.86846 19.56984 14.29363 0.009575 -0.010055 0.006859
5.81860 19.57021 1.41694 0.002967 0.036147 0.027466
7.74763 3.32902 4.15225 -0.001148 -0.017626 0.011814
9.68070 3.32889 0.60569 -0.002008 -0.011125 -0.003104
7.75038 3.33067 9.61874 -0.001068 -0.022062 0.002792
9.68152 3.33239 6.07265 -0.001271 -0.020289 -0.010730
7.74817 3.33045 15.08824 0.000306 -0.011607 0.002246
9.68362 3.32999 11.54315 -0.001277 -0.016983 -0.005760
11.61438 3.32865 4.15203 -0.001949 -0.012842 0.009334
13.54788 3.32907 0.60551 -0.002122 -0.007635 -0.001991
11.61693 3.32945 9.61830 -0.002382 -0.011477 0.001763
13.54819 3.33119 6.07314 0.000012 -0.013176 -0.009116
11.61507 3.33025 15.08810 -0.001424 -0.010080 0.002024
13.55033 3.32932 11.54336 -0.000915 -0.008117 -0.003185
7.74935 19.57646 3.33681 0.003487 0.049796 -0.009975
9.78908 19.55487 6.82779 2.829247 -1.270154 -1.418119
7.63505 19.69235 9.01681 -0.457031 0.293067 0.572780
9.71097 19.54726 12.39337 0.011762 0.171499 0.038087
7.76033 19.56685 14.29035 0.000999 0.061235 -0.011279
9.68410 19.56933 1.42138 -0.003454 0.036899 0.021066
11.61889 19.55971 3.33308 -0.003210 0.015718 0.001187
13.57442 19.55840 6.87665 0.013480 0.003978 -0.012700
11.61283 19.55653 8.81423 0.008638 0.037473 -0.057970
13.55669 19.57198 12.35378 -0.000674 0.005014 0.008092
11.62784 19.56749 14.28362 -0.006702 0.020410 -0.003194
13.53495 19.57072 1.40474 0.001102 0.022371 0.017144
5.44786 22.23760 8.84188 -13.599797 0.055283 -7.240644
7.38121 22.04349 10.58661 -3.789167 -12.131204 1.311221
7.75600 22.59959 8.11017 -25.700773 -5.134941 5.726112
4.10564 23.01789 10.07695 -1.440257 0.303407 2.435253
6.99026 3.25782 4.80538 0.002295 0.008032 -0.001374
1.19018 3.25700 16.35842 0.000752 0.002575 -0.001211
6.99309 3.25919 10.27152 0.000011 0.007614 0.002651
1.19019 3.25981 5.42051 -0.000263 0.005240 -0.001541
6.99067 3.25890 15.74078 0.000519 0.004243 -0.000320
1.19274 3.25903 10.88969 0.000954 0.001908 0.000921
3.12354 3.25664 4.80512 0.000883 0.006753 -0.000805
5.05692 3.25739 16.35825 -0.000521 0.003770 -0.001988
3.12632 3.25961 10.27196 -0.002277 0.002660 0.003868
5.05682 3.26054 5.41995 -0.000003 0.007946 -0.002234
3.12385 3.25850 15.74061 0.000915 0.002448 -0.001051
5.05991 3.25864 10.88984 0.000220 0.004797 0.001360
6.99257 19.64698 2.68216 -0.000609 -0.009123 -0.011558
1.39187 19.71751 7.48185 -0.068071 -0.014311 0.000746
1.18272 19.61949 13.03018 -0.000019 0.017591 -0.003627
7.00034 19.62005 13.63272 -0.008619 -0.014949 -0.006961
1.17409 19.63780 2.06677 0.005230 -0.005701 -0.007017
3.12037 19.63713 2.65124 -0.005629 -0.005833 -0.013557
4.99222 19.61745 7.49632 0.215512 -0.277055 -0.221840
5.05412 19.59506 13.08121 -0.018909 0.014780 0.014759
3.11272 19.62744 13.63511 -0.000290 0.019029 -0.000643
5.05801 19.63146 2.07358 0.005597 -0.010175 -0.009063
2.49297 22.89878 11.23254 -1.459580 -0.655626 0.183783
3.07163 25.29418 11.03522 -0.268777 0.340378 -0.645776
14.72421 3.25641 4.80514 0.001607 0.004835 -0.000408
8.92384 3.25737 16.35826 0.001074 0.005267 -0.000607
14.72701 3.25772 10.27101 0.000712 0.002238 0.001489
8.92382 3.26151 5.41987 0.002005 0.007836 -0.000526
14.72482 3.25783 15.74036 0.001938 0.002969 -0.001209
8.92669 3.25960 10.88980 0.001811 0.006392 0.000341
10.85720 3.25757 4.80529 0.003071 0.006322 -0.001210
12.79091 3.25706 16.35831 0.001825 0.003959 -0.000124
10.86007 3.25881 10.27162 0.001682 0.005254 0.000780
12.79067 3.25994 5.42031 0.001790 0.005209 -0.000129
10.85764 3.25830 15.74062 0.002337 0.004734 -0.001189
12.79342 3.25821 10.89013 0.002329 0.003528 0.000583
14.70609 19.62807 2.65667 -0.001225 -0.001108 -0.005503
9.10509 20.01938 7.22537 -3.039481 1.408241 1.529872
14.82926 19.64910 8.14799 -0.007214 -0.002405 -0.000533
8.94646 19.62170 13.03776 -0.002543 -0.043476 0.003601
14.72213 19.63769 13.62258 0.003680 0.004060 -0.001037
8.92636 19.63842 2.07516 0.005590 -0.009768 -0.008232
10.85921 19.63176 2.68256 0.003302 -0.005687 -0.007920
12.82850 19.62705 7.53901 -0.006031 0.001449 0.013357
5.66800 21.15965 9.10782 -2.143474 -3.778196 -0.769981
12.80039 19.63541 13.00874 0.005283 -0.005998 -0.005989
10.87344 19.62765 13.62175 0.002496 -0.007025 -0.005416
12.78089 19.63572 2.06355 0.009985 -0.003699 -0.008106
8.67455 22.88404 11.07720 20.897654 -1.075013 -2.759142
7.60864 23.61495 10.74374 -4.344109 14.893655 -6.954672
8.08004 23.75226 13.17746 5.106996 8.410033 4.026431
7.93346 22.44746 13.16531 5.516091 -14.819682 9.109633
6.90011 23.19169 12.84981 -23.250012 2.828525 4.493777
9.19839 22.60017 8.61843 6.947680 -0.858823 4.628817
9.08186 22.46933 7.04489 4.129092 -8.247884 -9.222425
9.82480 24.27184 7.02550 12.457500 2.461514 -2.591410
8.74966 24.50504 8.04116 -3.236678 8.571514 8.973409
8.61948 24.35811 6.47265 -4.368776 1.342991 -5.325548
4.00585 22.55672 12.02928 0.105140 -0.419263 0.905728
3.04860 24.77376 12.67148 -0.525965 0.208707 1.201564
4.56561 24.94339 11.86325 1.216610 0.535115 0.141857
5.63457 22.93394 6.92530 2.636506 0.269514 -1.334295
4.32686 21.96795 7.14484 -1.143510 -2.213236 -0.524787
3.67504 24.15768 6.86233 -0.064664 0.113909 -0.359732
4.63886 24.60563 8.25547 1.095644 2.038762 0.677139
3.33085 23.62491 8.48039 -2.274262 -0.331132 1.421616
3.88175 20.51817 9.26352 -0.480368 -1.176083 -0.022838
10.87156 19.58525 8.13804 0.055773 -0.023151 0.091957
7.86881 22.95830 11.22417 -7.155894 0.024937 16.382689
7.68110 23.09379 12.68942 11.058723 3.153169 -16.651321
8.80571 22.89199 7.78431 12.352237 0.276949 1.134708
9.00681 24.07396 7.30398 -3.263339 1.811451 -2.410717
3.51073 23.20956 11.31797 0.721420 0.450064 -0.888065
3.55337 24.63850 11.74221 -0.237141 -0.112251 0.092382
4.88605 22.71649 7.59242 -0.481876 -0.720696 -1.238009
4.08953 23.84120 7.82136 -1.278164 1.967733 -1.472658
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total drift: -0.212771 -0.155437 0.200470
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1733.7974262882 eV
energy without entropy= -1733.8746865940 energy(sigma->0) = -1733.82317972
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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 %