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 2025.10.27 18:04:54
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = 8
NSW = 1
ISIF = 2
NELMIN = 6
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LEPSILON = .TRUE.
LRPA = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 0.77 0.75 0.32
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE N 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
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
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 = 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.492 0.175 0.208- 31 1.22
2 0.465 0.863 0.172- 32 1.23
3 0.226 0.914 0.441- 36 1.38 35 1.39
4 0.115 0.991 0.855- 40 1.23
5 0.381 0.085 0.733- 41 1.22
6 0.349 0.279 0.102- 52 1.38 53 1.39
7 0.211 0.417 0.494- 59 1.23
8 0.470 0.300 0.378- 60 1.22
9 0.534 0.226 0.723- 64 1.37 63 1.37
10 0.698 0.319 0.116- 68 1.22
11 0.483 0.494 0.977- 69 1.23
12 0.508 0.586 0.398- 81 1.38 80 1.39
13 0.477 0.781 0.376- 87 1.22
14 0.532 0.969 0.620- 88 1.22
15 0.838 0.031 0.448- 91 1.38 92 1.38
16 0.180 0.037 0.186- 96 1.22
17 0.036 0.773 0.274- 97 1.22
18 0.330 0.691 0.976- 108 1.39 109 1.39
19 0.265 0.535 0.715- 115 1.23
20 0.022 0.604 0.537- 116 1.22
21 0.811 0.643 0.048- 120 1.27
22 0.664 0.054 0.108- 124 1.24
23 0.962 0.978 0.095- 125 1.23
24 0.940 0.355 0.284- 136 1.39 137 1.39
25 0.219 0.467 0.006- 143 1.22
26 0.104 0.382 0.732- 144 1.23
27 0.797 0.490 0.900- 148 1.36 147 1.41
28 0.661 0.907 0.820- 152 1.21
29 0.957 0.827 0.826- 153 1.32 119 1.41
30 0.907 0.244 0.743- 164 1.37 165 1.40
31 0.463 0.097 0.219- 1 1.22 171 1.40 46 1.49
32 0.451 0.940 0.201- 2 1.23 171 1.39 33 1.50
33 0.387 0.969 0.271- 34 1.39 46 1.40 32 1.50
34 0.332 0.918 0.325- 181 1.09 33 1.39 35 1.40
35 0.282 0.966 0.388- 3 1.39 34 1.40 44 1.40
36 0.213 0.937 0.529- 3 1.38 37 1.41 43 1.41
37 0.131 0.911 0.564- 182 1.09 38 1.40 36 1.41
38 0.111 0.929 0.653- 183 1.09 39 1.39 37 1.40
39 0.175 0.973 0.705- 38 1.39 42 1.40 40 1.49
40 0.173 0.004 0.800- 4 1.23 172 1.42 39 1.49
41 0.308 0.049 0.739- 5 1.22 172 1.42 42 1.49
42 0.256 0.999 0.670- 43 1.39 39 1.40 41 1.49
43 0.278 0.981 0.582- 184 1.09 42 1.39 36 1.41
44 0.284 0.061 0.394- 185 1.09 45 1.40 35 1.40
45 0.340 0.111 0.339- 186 1.09 46 1.39 44 1.40
46 0.393 0.064 0.280- 45 1.39 33 1.40 31 1.49
47 0.274 0.105 0.893- 48 1.40 50 1.40 172 1.43
48 0.211 0.164 0.928- 188 1.09 49 1.39 47 1.40
49 0.232 0.221 1.000- 187 1.09 48 1.39 52 1.40
50 0.360 0.103 0.931- 189 1.09 51 1.39 47 1.40
51 0.382 0.161 0.002- 190 1.09 50 1.39 52 1.40
52 0.318 0.220 0.036- 6 1.38 49 1.40 51 1.40
53 0.293 0.328 0.157- 6 1.39 54 1.40 56 1.40
54 0.319 0.417 0.176- 192 1.09 55 1.40 53 1.40
55 0.266 0.471 0.232- 191 1.09 54 1.40 58 1.40
56 0.217 0.290 0.195- 193 1.09 57 1.40 53 1.40
57 0.165 0.345 0.250- 194 1.09 58 1.40 56 1.40
58 0.188 0.435 0.268- 195 1.09 57 1.40 55 1.40
59 0.283 0.377 0.492- 7 1.23 173 1.39 74 1.48
60 0.414 0.321 0.433- 8 1.22 173 1.40 61 1.48
61 0.416 0.307 0.531- 62 1.38 74 1.40 60 1.48
62 0.483 0.270 0.583- 197 1.09 61 1.38 63 1.40
63 0.466 0.263 0.674- 9 1.37 62 1.40 72 1.41
64 0.556 0.254 0.808- 9 1.37 71 1.41 65 1.41
65 0.616 0.196 0.852- 198 1.09 66 1.39 64 1.41
66 0.649 0.219 0.937- 199 1.09 67 1.39 65 1.39
67 0.619 0.299 0.975- 66 1.39 70 1.39 68 1.47
68 0.640 0.341 0.063- 10 1.22 174 1.43 67 1.47
69 0.534 0.431 0.992- 11 1.23 174 1.41 70 1.49
70 0.558 0.355 0.932- 71 1.38 67 1.39 69 1.49
71 0.527 0.336 0.846- 200 1.09 70 1.38 64 1.41
72 0.384 0.288 0.710- 201 1.09 73 1.40 63 1.41
73 0.317 0.326 0.656- 202 1.09 74 1.39 72 1.40
74 0.336 0.337 0.566- 73 1.39 61 1.40 59 1.48
75 0.569 0.464 0.155- 76 1.40 78 1.40 174 1.42
76 0.583 0.417 0.234- 204 1.09 77 1.39 75 1.40
77 0.568 0.460 0.315- 203 1.09 76 1.39 80 1.39
78 0.538 0.554 0.157- 205 1.09 79 1.40 75 1.40
79 0.521 0.596 0.239- 206 1.09 80 1.39 78 1.40
80 0.535 0.549 0.318- 77 1.39 12 1.39 79 1.39
81 0.570 0.600 0.466- 12 1.38 84 1.40 82 1.40
82 0.536 0.608 0.552- 208 1.09 83 1.40 81 1.40
83 0.594 0.626 0.623- 207 1.09 82 1.40 86 1.40
84 0.661 0.610 0.451- 209 1.09 85 1.40 81 1.40
85 0.718 0.627 0.523- 210 1.09 86 1.40 84 1.40
86 0.686 0.635 0.609- 211 1.09 85 1.40 83 1.40
87 0.517 0.835 0.425- 13 1.22 175 1.41 102 1.49
88 0.544 0.929 0.549- 14 1.22 175 1.40 89 1.49
89 0.621 0.937 0.488- 90 1.38 102 1.40 88 1.49
90 0.698 0.987 0.499- 213 1.09 89 1.38 91 1.40
91 0.761 0.980 0.432- 15 1.38 90 1.40 100 1.41
92 0.914 0.019 0.398- 15 1.38 93 1.40 99 1.40
93 0.961 0.099 0.379- 214 1.09 94 1.40 92 1.40
94 0.036 0.095 0.325- 215 1.09 95 1.39 93 1.40
95 0.061 0.011 0.291- 94 1.39 98 1.39 96 1.48
96 0.129 0.987 0.225- 16 1.22 176 1.42 95 1.48
97 0.057 0.853 0.269- 17 1.22 176 1.41 98 1.49
98 0.016 0.932 0.316- 99 1.38 95 1.39 97 1.49
99 0.943 0.933 0.370- 216 1.09 98 1.38 92 1.40
100 0.744 0.928 0.354- 217 1.09 101 1.40 91 1.41
101 0.665 0.878 0.345- 218 1.09 102 1.39 100 1.40
102 0.604 0.881 0.413- 101 1.39 89 1.40 87 1.49
103 0.174 0.839 0.153- 104 1.40 106 1.40 176 1.42
104 0.189 0.874 0.068- 220 1.09 105 1.39 103 1.40
105 0.241 0.826 0.008- 219 1.09 104 1.39 108 1.40
106 0.208 0.754 0.176- 221 1.09 107 1.39 103 1.40
107 0.260 0.706 0.116- 222 1.09 106 1.39 108 1.39
108 0.278 0.743 0.033- 18 1.39 107 1.39 105 1.40
109 0.379 0.738 0.913- 18 1.39 110 1.39 112 1.40
110 0.380 0.703 0.826- 224 1.09 109 1.39 111 1.40
111 0.425 0.752 0.761- 223 1.09 114 1.40 110 1.40
112 0.427 0.817 0.936- 225 1.09 113 1.39 109 1.40
113 0.471 0.865 0.870- 226 1.09 112 1.39 114 1.40
114 0.469 0.834 0.782- 227 1.09 111 1.40 113 1.40
115 0.195 0.569 0.691- 19 1.23 177 1.39 130 1.50
116 0.073 0.604 0.601- 20 1.22 177 1.39 117 1.50
117 0.065 0.656 0.687- 118 1.39 130 1.40 116 1.50
118 0.001 0.717 0.714- 229 1.09 117 1.39 119 1.40
119 0.014 0.756 0.798- 128 1.39 118 1.40 29 1.41
120 0.789 0.725 0.062- 21 1.27 121 1.45 127 1.45
121 0.697 0.750 0.074- 230 1.09 122 1.38 120 1.45
122 0.671 0.840 0.084- 231 1.09 121 1.38 123 1.41
123 0.737 0.908 0.087- 122 1.41 126 1.41 124 1.45
124 0.730 0.005 0.103- 22 1.24 178 1.43 123 1.45
125 0.881 0.969 0.095- 23 1.23 178 1.42 126 1.49
126 0.827 0.885 0.080- 127 1.37 123 1.41 125 1.49
127 0.856 0.797 0.067- 232 1.09 126 1.37 120 1.45
128 0.085 0.735 0.855- 233 1.09 119 1.39 129 1.40
129 0.149 0.673 0.826- 234 1.09 130 1.39 128 1.40
130 0.138 0.635 0.742- 129 1.39 117 1.40 115 1.50
131 0.843 0.126 0.148- 134 1.40 132 1.40 178 1.42
132 0.795 0.162 0.220- 236 1.09 133 1.39 131 1.40
133 0.824 0.241 0.263- 235 1.09 132 1.39 136 1.40
134 0.918 0.172 0.118- 237 1.09 135 1.39 131 1.40
135 0.947 0.252 0.161- 238 1.09 134 1.39 136 1.40
136 0.901 0.284 0.235- 24 1.39 135 1.40 133 1.40
137 0.902 0.442 0.285- 24 1.39 140 1.39 138 1.40
138 0.946 0.506 0.339- 240 1.09 139 1.39 137 1.40
139 0.915 0.596 0.341- 239 1.09 138 1.39 142 1.40
140 0.827 0.464 0.236- 241 1.09 137 1.39 141 1.40
141 0.796 0.554 0.238- 242 1.09 142 1.40 140 1.40
142 0.841 0.620 0.290- 243 1.09 141 1.40 139 1.40
143 0.163 0.446 0.950- 25 1.22 179 1.41 158 1.49
144 0.105 0.405 0.810- 26 1.23 179 1.40 145 1.49
145 0.030 0.429 0.869- 146 1.39 158 1.40 144 1.49
146 0.940 0.440 0.849- 245 1.09 145 1.39 147 1.40
147 0.887 0.471 0.919- 146 1.40 156 1.40 27 1.41
148 0.778 0.579 0.879- 27 1.36 149 1.41 155 1.41
149 0.688 0.601 0.872- 246 1.09 150 1.40 148 1.41
150 0.662 0.691 0.854- 247 1.09 151 1.39 149 1.40
151 0.728 0.756 0.840- 150 1.39 154 1.42 152 1.46
152 0.722 0.854 0.826- 28 1.21 151 1.46 180 1.50
153 0.870 0.814 0.830- 29 1.32 180 1.33 154 1.45
154 0.819 0.732 0.844- 155 1.39 151 1.42 153 1.45
155 0.845 0.644 0.865- 248 1.09 154 1.39 148 1.41
156 0.919 0.485 0.005- 249 1.09 157 1.40 147 1.40
157 0.010 0.475 0.024- 250 1.09 158 1.39 156 1.40
158 0.065 0.450 0.954- 157 1.39 145 1.40 143 1.49
159 0.840 0.977 0.801- 160 1.40 162 1.40 180 1.42
160 0.796 0.020 0.730- 252 1.09 161 1.39 159 1.40
161 0.817 0.109 0.709- 251 1.09 160 1.39 164 1.40
162 0.905 0.024 0.851- 253 1.09 163 1.39 159 1.40
163 0.926 0.114 0.830- 254 1.09 162 1.39 164 1.40
164 0.882 0.157 0.759- 30 1.37 161 1.40 163 1.40
165 0.869 0.290 0.670- 166 1.39 168 1.40 30 1.40
166 0.921 0.301 0.594- 256 1.09 165 1.39 167 1.40
167 0.886 0.350 0.523- 255 1.09 166 1.40 170 1.40
168 0.785 0.328 0.677- 257 1.09 165 1.40 169 1.40
169 0.751 0.377 0.605- 258 1.09 170 1.40 168 1.40
170 0.801 0.388 0.528- 259 1.09 167 1.40 169 1.40
171 0.494 0.019 0.174- 196 1.03 32 1.39 31 1.40
172 0.254 0.052 0.815- 40 1.42 41 1.42 47 1.43
173 0.332 0.364 0.416- 212 1.02 59 1.39 60 1.40
174 0.582 0.417 0.073- 69 1.41 75 1.42 68 1.43
175 0.486 0.867 0.508- 228 1.02 88 1.40 87 1.41
176 0.123 0.890 0.214- 97 1.41 103 1.42 96 1.42
177 0.152 0.555 0.610- 244 1.04 115 1.39 116 1.39
178 0.819 0.040 0.111- 125 1.42 131 1.42 124 1.43
179 0.182 0.416 0.863- 260 1.02 144 1.40 143 1.41
180 0.817 0.886 0.820- 153 1.33 159 1.42 152 1.50
181 0.329 0.844 0.320- 34 1.09
182 0.082 0.877 0.520- 37 1.09
183 0.046 0.910 0.680- 38 1.09
184 0.342 0.003 0.556- 43 1.09
185 0.241 0.096 0.441- 44 1.09
186 0.342 0.185 0.343- 45 1.09
187 0.183 0.267 0.026- 49 1.09
188 0.144 0.166 0.898- 48 1.09
189 0.410 0.057 0.904- 50 1.09
190 0.448 0.161 0.031- 51 1.09
191 0.287 0.540 0.247- 55 1.09
192 0.379 0.445 0.146- 54 1.09
193 0.199 0.218 0.183- 56 1.09
194 0.104 0.317 0.280- 57 1.09
195 0.147 0.477 0.311- 58 1.09
196 0.550 0.022 0.136- 171 1.03
197 0.546 0.247 0.555- 62 1.09
198 0.635 0.133 0.819- 65 1.09
199 0.695 0.175 0.972- 66 1.09
200 0.483 0.382 0.812- 71 1.09
201 0.371 0.275 0.780- 72 1.09
202 0.253 0.345 0.683- 73 1.09
203 0.578 0.423 0.377- 77 1.09
204 0.603 0.346 0.233- 76 1.09
205 0.525 0.590 0.096- 78 1.09
206 0.495 0.666 0.242- 79 1.09
207 0.568 0.631 0.690- 83 1.09
208 0.465 0.599 0.562- 82 1.09
209 0.687 0.603 0.384- 84 1.09
210 0.790 0.634 0.511- 85 1.09
211 0.731 0.648 0.666- 86 1.09
212 0.313 0.387 0.355- 173 1.02
213 0.710 0.031 0.557- 90 1.09
214 0.936 0.163 0.405- 93 1.09
215 0.072 0.158 0.308- 94 1.09
216 0.909 0.870 0.388- 99 1.09
217 0.792 0.927 0.301- 100 1.09
218 0.652 0.837 0.285- 101 1.09
219 0.254 0.854 0.943- 105 1.09
220 0.160 0.939 0.048- 104 1.09
221 0.195 0.726 0.241- 106 1.09
222 0.287 0.640 0.132- 107 1.09
223 0.425 0.726 0.693- 111 1.09
224 0.346 0.639 0.810- 110 1.09
225 0.428 0.841 0.005- 112 1.09
226 0.508 0.927 0.888- 113 1.09
227 0.502 0.873 0.731- 114 1.09
228 0.428 0.845 0.535- 175 1.02
229 0.945 0.735 0.671- 118 1.09
230 0.648 0.695 0.074- 121 1.09
231 0.600 0.856 0.093- 122 1.09
232 0.926 0.780 0.064- 127 1.09
233 0.091 0.769 0.919- 128 1.09
234 0.205 0.656 0.870- 129 1.09
235 0.788 0.268 0.320- 133 1.09
236 0.735 0.127 0.242- 132 1.09
237 0.955 0.145 0.062- 134 1.09
238 0.007 0.287 0.140- 135 1.09
239 0.950 0.646 0.382- 139 1.09
240 0.004 0.487 0.379- 138 1.09
241 0.792 0.413 0.195- 140 1.09
242 0.738 0.572 0.199- 141 1.09
243 0.818 0.690 0.290- 142 1.09
244 0.172 0.505 0.565- 177 1.04
245 0.913 0.428 0.782- 146 1.09
246 0.637 0.549 0.884- 149 1.09
247 0.592 0.709 0.852- 150 1.09
248 0.915 0.626 0.871- 155 1.09
249 0.874 0.509 0.056- 156 1.09
250 0.037 0.490 0.090- 157 1.09
251 0.784 0.143 0.654- 161 1.09
252 0.745 0.983 0.693- 160 1.09
253 0.941 0.991 0.905- 162 1.09
254 0.976 0.151 0.868- 163 1.09
255 0.925 0.360 0.464- 167 1.09
256 0.987 0.273 0.592- 166 1.09
257 0.747 0.319 0.738- 168 1.09
258 0.685 0.408 0.610- 169 1.09
259 0.775 0.428 0.473- 170 1.09
260 0.244 0.416 0.838- 179 1.02
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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 : 3317.5876
direct lattice vectors reciprocal lattice vectors
15.036365080 -0.040405890 -0.098707160 0.066508795 0.000326052 0.000378319
-0.071635350 14.684549900 -0.062243720 0.000185391 0.068101231 0.000363806
-0.085080840 -0.080040720 15.026251200 0.000437663 0.000284240 0.066554191
length of vectors
15.036743349 14.684856542 15.026705241 0.066510670 0.068102455 0.066556237
position of ions in fractional coordinates (direct lattice)
0.492084410 0.174613940 0.208422120
0.464776230 0.863120290 0.171572860
0.226390680 0.913571540 0.440859710
0.114779890 0.991300000 0.855115820
0.381330260 0.085146200 0.732868870
0.348953760 0.278541100 0.102295490
0.210984740 0.416921290 0.494267870
0.469519340 0.300062710 0.378028090
0.534314480 0.225848630 0.722664330
0.698093610 0.318865620 0.115773670
0.482758170 0.493675130 0.976740270
0.508201950 0.586170950 0.398340450
0.477180570 0.780906790 0.376449180
0.531914950 0.969025470 0.620143410
0.837504490 0.030587400 0.447778730
0.179896020 0.037381300 0.185707250
0.036365690 0.772623920 0.273931760
0.329700400 0.691280910 0.975576840
0.265218110 0.534872160 0.715026620
0.022144380 0.603520410 0.537340100
0.810958650 0.642607710 0.047633320
0.663602950 0.053763670 0.107706700
0.962172940 0.978287010 0.095216980
0.940113610 0.355266940 0.284330250
0.219131420 0.467366040 0.006301660
0.103683030 0.381575280 0.731544410
0.797276830 0.490492780 0.899661420
0.661155530 0.907084520 0.820048540
0.957098680 0.826957730 0.826159410
0.907438520 0.244345280 0.742578740
0.463299350 0.097492680 0.218922720
0.451074340 0.940007410 0.201064390
0.387234750 0.969364220 0.271488730
0.332042740 0.917898220 0.324998670
0.282246440 0.965663600 0.388022500
0.212847050 0.937135690 0.528606200
0.130527400 0.910656580 0.563828920
0.110708700 0.928568550 0.652856460
0.174628770 0.972946170 0.705449380
0.172768770 0.003791470 0.799807990
0.308166350 0.049472690 0.739073480
0.256173030 0.998636740 0.669595280
0.277918300 0.981437570 0.581755030
0.283814710 0.061111810 0.393938800
0.339908690 0.111367730 0.339321470
0.392952270 0.064195570 0.279889950
0.274494190 0.105086060 0.892731150
0.210971780 0.164008760 0.927891660
0.232307680 0.221098940 0.999761420
0.359988330 0.103164460 0.930615580
0.381858160 0.160730090 0.001750570
0.318364740 0.220274180 0.036350480
0.292538480 0.327589100 0.156630570
0.318641910 0.417120980 0.176085700
0.266474030 0.470514930 0.231924200
0.216690890 0.289671950 0.195189790
0.164542560 0.344521160 0.250086380
0.188298330 0.435151780 0.267938200
0.283056450 0.377307370 0.492324070
0.414166620 0.321393650 0.433080260
0.416058410 0.306718900 0.530697530
0.482705590 0.269993960 0.582741970
0.466131030 0.263343180 0.673976440
0.556403960 0.253817370 0.807625010
0.615550360 0.195663700 0.852337060
0.648782740 0.218796440 0.936671730
0.618861200 0.299123220 0.975461500
0.640143270 0.340926610 0.062756740
0.533983050 0.431155260 0.992396430
0.558453620 0.354899490 0.931546860
0.527407390 0.335760100 0.846199830
0.383641610 0.287912200 0.709865700
0.317453960 0.325805030 0.655843830
0.335650530 0.336856460 0.566026300
0.568852070 0.464150630 0.154602070
0.583093970 0.417148870 0.234307620
0.568080300 0.460192910 0.315271600
0.538164990 0.554176790 0.157284790
0.520503390 0.596352440 0.239065930
0.535264680 0.548642070 0.317598200
0.569715240 0.600149300 0.465788440
0.536120940 0.607917790 0.552089760
0.594295880 0.625597990 0.623304450
0.661037240 0.609881150 0.451066050
0.718465360 0.627382560 0.523105240
0.685646660 0.635428840 0.609360830
0.516968910 0.834745600 0.425130960
0.543580950 0.929475920 0.549190170
0.620504010 0.936772400 0.488160790
0.697865640 0.987014900 0.498998200
0.761341920 0.980067240 0.431690220
0.913503200 0.018915250 0.398031240
0.961136470 0.098735780 0.379269720
0.036005900 0.095497560 0.325224380
0.060901310 0.011177080 0.291422630
0.129039750 0.986830430 0.224929090
0.056804900 0.853180740 0.268685840
0.016412210 0.931815280 0.315836980
0.942924310 0.932827810 0.370469400
0.743905930 0.928280200 0.354009790
0.664982030 0.877796900 0.344683040
0.604115690 0.881242490 0.413448530
0.173757220 0.839159640 0.152502030
0.188659450 0.874194980 0.067676610
0.240839230 0.826072470 0.007876600
0.208236440 0.754121350 0.175851270
0.259851050 0.705720890 0.115656830
0.277802810 0.742674500 0.032545490
0.379019950 0.738275640 0.912922940
0.380337880 0.703340970 0.826317710
0.425156200 0.752147020 0.760885980
0.426687580 0.817313740 0.936346740
0.470786960 0.864946240 0.870222510
0.468975960 0.833802090 0.781951060
0.194750570 0.569293060 0.691257750
0.073146750 0.603726040 0.601391210
0.065187340 0.655988550 0.687072780
0.000993260 0.717354360 0.713673480
0.013652840 0.756004960 0.798313050
0.789290610 0.724872680 0.062148630
0.697061390 0.750273230 0.073731140
0.670564820 0.839571090 0.084386130
0.736741970 0.907631670 0.087377820
0.730149290 0.005137640 0.102853080
0.881073110 0.969302370 0.094886680
0.827376800 0.884985840 0.080461550
0.855640130 0.797154090 0.067223850
0.084804930 0.735383390 0.854629400
0.148502060 0.672744340 0.826260080
0.137884000 0.634596720 0.741692250
0.842950170 0.126128740 0.148208220
0.794921150 0.161720570 0.219986070
0.824078480 0.240789750 0.263310360
0.918240340 0.172497190 0.117763180
0.947326190 0.251635990 0.161393670
0.901461390 0.284470870 0.235119010
0.902171060 0.441508290 0.285472870
0.945858610 0.506464440 0.339280170
0.914967010 0.595688610 0.340938380
0.826831320 0.463944330 0.235500790
0.796481480 0.553710980 0.238427450
0.840595920 0.619829610 0.290021070
0.163481060 0.446074410 0.949968310
0.105372590 0.404980020 0.810170420
0.029992710 0.429288920 0.869339980
0.940305630 0.439859460 0.849112480
0.886946250 0.470758180 0.918502660
0.777969540 0.578505880 0.879285740
0.687544920 0.601470800 0.872103990
0.662087650 0.690696690 0.854048590
0.727967170 0.756017440 0.839761130
0.721957860 0.853736400 0.825980430
0.870100460 0.814126760 0.830270320
0.818773090 0.731647860 0.844416190
0.845386540 0.644055890 0.864938230
0.919067880 0.484819690 0.005399150
0.009895010 0.475016580 0.023923150
0.064628230 0.449712160 0.954233220
0.840493570 0.977118810 0.800722990
0.796066710 0.019968850 0.730449990
0.817077200 0.109335230 0.708978540
0.905460750 0.024157550 0.851002010
0.925693040 0.113797800 0.830186260
0.881985120 0.156582890 0.759150690
0.869292260 0.289680960 0.669854580
0.920568880 0.300745300 0.594072130
0.885702830 0.350193090 0.522957730
0.784768360 0.327616540 0.676737970
0.750765600 0.377080700 0.605096820
0.800948760 0.388118750 0.528195600
0.493545260 0.019386730 0.174273810
0.253690230 0.051681500 0.815411620
0.332491760 0.363606530 0.415627060
0.581777780 0.416857220 0.072597530
0.485687360 0.867123530 0.507707430
0.123434750 0.890466820 0.214382150
0.151953250 0.554865290 0.609637250
0.819080090 0.039881110 0.111046030
0.181770890 0.415758790 0.863106800
0.816723570 0.885572120 0.820004400
0.329062230 0.843897620 0.320334820
0.082434630 0.876910340 0.519503160
0.046116540 0.910244290 0.679766380
0.341995650 0.002942340 0.555795290
0.241041450 0.095582160 0.441416620
0.342044050 0.185377790 0.342507350
0.182505260 0.266974400 0.026290420
0.144474070 0.165985380 0.898361980
0.409701860 0.057481710 0.903531620
0.448471650 0.161196830 0.031169060
0.287142490 0.540367730 0.247159410
0.378513130 0.444579890 0.145991410
0.198913910 0.218462250 0.182542890
0.104358630 0.316764850 0.279521130
0.147197950 0.477145540 0.310874460
0.549907720 0.021820010 0.135685100
0.545625570 0.247401200 0.555250750
0.634532060 0.132540210 0.819086940
0.694597760 0.174509590 0.972212710
0.482650560 0.382094850 0.812044640
0.371218850 0.275323830 0.779958870
0.253052290 0.345012850 0.682674320
0.578343910 0.423187490 0.376895410
0.602916530 0.346208480 0.233426150
0.524758450 0.590227900 0.095741920
0.494801520 0.665569210 0.242064550
0.567727430 0.631404340 0.690322970
0.464782130 0.599411270 0.562100110
0.687307970 0.603275240 0.384072130
0.789686680 0.633773960 0.510951200
0.730787310 0.648229430 0.665530750
0.313020290 0.387272020 0.354609670
0.710008000 0.030700090 0.556848390
0.936359560 0.163219110 0.405004320
0.071560160 0.157573660 0.307683560
0.908669070 0.870028390 0.388089490
0.792114140 0.926828190 0.300627260
0.652053010 0.836997700 0.284801550
0.253611690 0.854456470 0.942549630
0.159980090 0.938957240 0.048236710
0.194576920 0.725856640 0.241038120
0.287281780 0.639510620 0.132177700
0.425144100 0.725638730 0.692735640
0.346284060 0.639395580 0.810130510
0.427718740 0.841263150 0.005304950
0.508194060 0.926560320 0.887543400
0.502277230 0.873251360 0.731052960
0.427773280 0.845400900 0.534678550
0.944983970 0.735187750 0.670566900
0.648449550 0.694798220 0.073513870
0.600351840 0.855740700 0.093005690
0.925926990 0.779718530 0.063631440
0.090822800 0.769183770 0.919332270
0.204540800 0.655641770 0.869525140
0.787736980 0.267804840 0.319975300
0.735006130 0.127230260 0.242312400
0.955269320 0.145416870 0.061816180
0.006842690 0.287497580 0.139744490
0.950448720 0.646247780 0.381547650
0.003713540 0.487255300 0.379071070
0.791954000 0.412839540 0.194865690
0.738188800 0.571556220 0.198685410
0.817585600 0.690105070 0.290039110
0.172189560 0.505145220 0.564896810
0.913205770 0.428345560 0.782349470
0.637455520 0.549151210 0.883903900
0.591954380 0.709054970 0.851931530
0.915042160 0.625889810 0.871369220
0.873817390 0.508756310 0.056315190
0.036899800 0.489747770 0.090259410
0.783505320 0.142539540 0.653634710
0.745000210 0.983009920 0.692640400
0.941029260 0.991223720 0.905270730
0.976316960 0.151477570 0.868083600
0.925354780 0.360164780 0.463539470
0.987396890 0.272546700 0.592424310
0.746846360 0.318754570 0.737550160
0.685346510 0.408271250 0.609931360
0.774773050 0.427853530 0.472964640
0.244241610 0.416459460 0.837919560
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033254397 0.000163026 0.000189160 0.500000000 -0.000000000 0.000000000
0.000092695 0.034050616 0.000181903 0.000000000 0.500000000 0.000000000
0.000218831 0.000142120 0.033277095 0.000000000 -0.000000000 0.500000000
Length of vectors
0.033255335 0.034051228 0.033278118
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 24 inequivalent tetrahedra from 48
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 -0.000000 1.000000
0.000000 0.500000 -0.000000 1.000000
0.500000 0.500000 -0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033254 0.000163 0.000189 1.000000
0.000093 0.034051 0.000182 1.000000
0.033347 0.034214 0.000371 1.000000
0.000219 0.000142 0.033277 1.000000
0.033473 0.000305 0.033466 1.000000
0.000312 0.034193 0.033459 1.000000
0.033566 0.034356 0.033648 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 -0.000000 0.12500000 2 t-inv F
0.000000 0.500000 -0.000000 0.12500000 3 t-inv F
0.500000 0.500000 -0.000000 0.12500000 4 t-inv F
0.000000 0.000000 0.500000 0.12500000 5 t-inv F
0.500000 0.000000 0.500000 0.12500000 6 t-inv F
0.000000 0.500000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 568
number of dos NEDOS = 301 number of ions NIONS = 260
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 460800
max r-space proj IRMAX = 2656 max aug-charges IRDMAX= 2001
dimension x,y,z NGX = 80 NGY = 72 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 144 NGZF= 160
support grid NGXF= 160 NGYF= 144 NGZF= 160
ions per type = 30 140 10 80
NGX,Y,Z is equivalent to a cutoff of 8.84, 8.15, 8.85 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.69, 16.30, 17.70 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. 24.52 23.95 24.50*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 6; 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 = 0.1E-03 stopping-criterion for IOM
NSW = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 8 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 = 11 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= -0.517E-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 = 16.00 12.01 14.00 1.00
Ionic Valenz
ZVAL = 6.00 4.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.77 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 870.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.44E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.76 86.11
Fermi-wavevector in a.u.,A,eV,Ry = 1.047869 1.980186 14.939606 1.098030
Thomas-Fermi vector in A = 2.182767
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= T 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
--------------------------------------------------------------------------------------------------------
linear response using symmetry
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 133
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3317.59
direct lattice vectors reciprocal lattice vectors
15.036365080 -0.040405890 -0.098707160 0.066508795 0.000326052 0.000378319
-0.071635350 14.684549900 -0.062243720 0.000185391 0.068101231 0.000363806
-0.085080840 -0.080040720 15.026251200 0.000437663 0.000284240 0.066554191
length of vectors
15.036743349 14.684856542 15.026705241 0.066510670 0.068102455 0.066556237
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.03325440 0.00016303 0.00018916 0.125
0.00009270 0.03405062 0.00018190 0.125
0.03334709 0.03421364 0.00037106 0.125
0.00021883 0.00014212 0.03327710 0.125
0.03347323 0.00030515 0.03346626 0.125
0.00031153 0.03419274 0.03345900 0.125
0.03356592 0.03435576 0.03364816 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 -0.00000000 0.125
0.00000000 0.50000000 -0.00000000 0.125
0.50000000 0.50000000 -0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.49208441 0.17461394 0.20842212
0.46477623 0.86312029 0.17157286
0.22639068 0.91357154 0.44085971
0.11477989 0.99130000 0.85511582
0.38133026 0.08514620 0.73286887
0.34895376 0.27854110 0.10229549
0.21098474 0.41692129 0.49426787
0.46951934 0.30006271 0.37802809
0.53431448 0.22584863 0.72266433
0.69809361 0.31886562 0.11577367
0.48275817 0.49367513 0.97674027
0.50820195 0.58617095 0.39834045
0.47718057 0.78090679 0.37644918
0.53191495 0.96902547 0.62014341
0.83750449 0.03058740 0.44777873
0.17989602 0.03738130 0.18570725
0.03636569 0.77262392 0.27393176
0.32970040 0.69128091 0.97557684
0.26521811 0.53487216 0.71502662
0.02214438 0.60352041 0.53734010
0.81095865 0.64260771 0.04763332
0.66360295 0.05376367 0.10770670
0.96217294 0.97828701 0.09521698
0.94011361 0.35526694 0.28433025
0.21913142 0.46736604 0.00630166
0.10368303 0.38157528 0.73154441
0.79727683 0.49049278 0.89966142
0.66115553 0.90708452 0.82004854
0.95709868 0.82695773 0.82615941
0.90743852 0.24434528 0.74257874
0.46329935 0.09749268 0.21892272
0.45107434 0.94000741 0.20106439
0.38723475 0.96936422 0.27148873
0.33204274 0.91789822 0.32499867
0.28224644 0.96566360 0.38802250
0.21284705 0.93713569 0.52860620
0.13052740 0.91065658 0.56382892
0.11070870 0.92856855 0.65285646
0.17462877 0.97294617 0.70544938
0.17276877 0.00379147 0.79980799
0.30816635 0.04947269 0.73907348
0.25617303 0.99863674 0.66959528
0.27791830 0.98143757 0.58175503
0.28381471 0.06111181 0.39393880
0.33990869 0.11136773 0.33932147
0.39295227 0.06419557 0.27988995
0.27449419 0.10508606 0.89273115
0.21097178 0.16400876 0.92789166
0.23230768 0.22109894 0.99976142
0.35998833 0.10316446 0.93061558
0.38185816 0.16073009 0.00175057
0.31836474 0.22027418 0.03635048
0.29253848 0.32758910 0.15663057
0.31864191 0.41712098 0.17608570
0.26647403 0.47051493 0.23192420
0.21669089 0.28967195 0.19518979
0.16454256 0.34452116 0.25008638
0.18829833 0.43515178 0.26793820
0.28305645 0.37730737 0.49232407
0.41416662 0.32139365 0.43308026
0.41605841 0.30671890 0.53069753
0.48270559 0.26999396 0.58274197
0.46613103 0.26334318 0.67397644
0.55640396 0.25381737 0.80762501
0.61555036 0.19566370 0.85233706
0.64878274 0.21879644 0.93667173
0.61886120 0.29912322 0.97546150
0.64014327 0.34092661 0.06275674
0.53398305 0.43115526 0.99239643
0.55845362 0.35489949 0.93154686
0.52740739 0.33576010 0.84619983
0.38364161 0.28791220 0.70986570
0.31745396 0.32580503 0.65584383
0.33565053 0.33685646 0.56602630
0.56885207 0.46415063 0.15460207
0.58309397 0.41714887 0.23430762
0.56808030 0.46019291 0.31527160
0.53816499 0.55417679 0.15728479
0.52050339 0.59635244 0.23906593
0.53526468 0.54864207 0.31759820
0.56971524 0.60014930 0.46578844
0.53612094 0.60791779 0.55208976
0.59429588 0.62559799 0.62330445
0.66103724 0.60988115 0.45106605
0.71846536 0.62738256 0.52310524
0.68564666 0.63542884 0.60936083
0.51696891 0.83474560 0.42513096
0.54358095 0.92947592 0.54919017
0.62050401 0.93677240 0.48816079
0.69786564 0.98701490 0.49899820
0.76134192 0.98006724 0.43169022
0.91350320 0.01891525 0.39803124
0.96113647 0.09873578 0.37926972
0.03600590 0.09549756 0.32522438
0.06090131 0.01117708 0.29142263
0.12903975 0.98683043 0.22492909
0.05680490 0.85318074 0.26868584
0.01641221 0.93181528 0.31583698
0.94292431 0.93282781 0.37046940
0.74390593 0.92828020 0.35400979
0.66498203 0.87779690 0.34468304
0.60411569 0.88124249 0.41344853
0.17375722 0.83915964 0.15250203
0.18865945 0.87419498 0.06767661
0.24083923 0.82607247 0.00787660
0.20823644 0.75412135 0.17585127
0.25985105 0.70572089 0.11565683
0.27780281 0.74267450 0.03254549
0.37901995 0.73827564 0.91292294
0.38033788 0.70334097 0.82631771
0.42515620 0.75214702 0.76088598
0.42668758 0.81731374 0.93634674
0.47078696 0.86494624 0.87022251
0.46897596 0.83380209 0.78195106
0.19475057 0.56929306 0.69125775
0.07314675 0.60372604 0.60139121
0.06518734 0.65598855 0.68707278
0.00099326 0.71735436 0.71367348
0.01365284 0.75600496 0.79831305
0.78929061 0.72487268 0.06214863
0.69706139 0.75027323 0.07373114
0.67056482 0.83957109 0.08438613
0.73674197 0.90763167 0.08737782
0.73014929 0.00513764 0.10285308
0.88107311 0.96930237 0.09488668
0.82737680 0.88498584 0.08046155
0.85564013 0.79715409 0.06722385
0.08480493 0.73538339 0.85462940
0.14850206 0.67274434 0.82626008
0.13788400 0.63459672 0.74169225
0.84295017 0.12612874 0.14820822
0.79492115 0.16172057 0.21998607
0.82407848 0.24078975 0.26331036
0.91824034 0.17249719 0.11776318
0.94732619 0.25163599 0.16139367
0.90146139 0.28447087 0.23511901
0.90217106 0.44150829 0.28547287
0.94585861 0.50646444 0.33928017
0.91496701 0.59568861 0.34093838
0.82683132 0.46394433 0.23550079
0.79648148 0.55371098 0.23842745
0.84059592 0.61982961 0.29002107
0.16348106 0.44607441 0.94996831
0.10537259 0.40498002 0.81017042
0.02999271 0.42928892 0.86933998
0.94030563 0.43985946 0.84911248
0.88694625 0.47075818 0.91850266
0.77796954 0.57850588 0.87928574
0.68754492 0.60147080 0.87210399
0.66208765 0.69069669 0.85404859
0.72796717 0.75601744 0.83976113
0.72195786 0.85373640 0.82598043
0.87010046 0.81412676 0.83027032
0.81877309 0.73164786 0.84441619
0.84538654 0.64405589 0.86493823
0.91906788 0.48481969 0.00539915
0.00989501 0.47501658 0.02392315
0.06462823 0.44971216 0.95423322
0.84049357 0.97711881 0.80072299
0.79606671 0.01996885 0.73044999
0.81707720 0.10933523 0.70897854
0.90546075 0.02415755 0.85100201
0.92569304 0.11379780 0.83018626
0.88198512 0.15658289 0.75915069
0.86929226 0.28968096 0.66985458
0.92056888 0.30074530 0.59407213
0.88570283 0.35019309 0.52295773
0.78476836 0.32761654 0.67673797
0.75076560 0.37708070 0.60509682
0.80094876 0.38811875 0.52819560
0.49354526 0.01938673 0.17427381
0.25369023 0.05168150 0.81541162
0.33249176 0.36360653 0.41562706
0.58177778 0.41685722 0.07259753
0.48568736 0.86712353 0.50770743
0.12343475 0.89046682 0.21438215
0.15195325 0.55486529 0.60963725
0.81908009 0.03988111 0.11104603
0.18177089 0.41575879 0.86310680
0.81672357 0.88557212 0.82000440
0.32906223 0.84389762 0.32033482
0.08243463 0.87691034 0.51950316
0.04611654 0.91024429 0.67976638
0.34199565 0.00294234 0.55579529
0.24104145 0.09558216 0.44141662
0.34204405 0.18537779 0.34250735
0.18250526 0.26697440 0.02629042
0.14447407 0.16598538 0.89836198
0.40970186 0.05748171 0.90353162
0.44847165 0.16119683 0.03116906
0.28714249 0.54036773 0.24715941
0.37851313 0.44457989 0.14599141
0.19891391 0.21846225 0.18254289
0.10435863 0.31676485 0.27952113
0.14719795 0.47714554 0.31087446
0.54990772 0.02182001 0.13568510
0.54562557 0.24740120 0.55525075
0.63453206 0.13254021 0.81908694
0.69459776 0.17450959 0.97221271
0.48265056 0.38209485 0.81204464
0.37121885 0.27532383 0.77995887
0.25305229 0.34501285 0.68267432
0.57834391 0.42318749 0.37689541
0.60291653 0.34620848 0.23342615
0.52475845 0.59022790 0.09574192
0.49480152 0.66556921 0.24206455
0.56772743 0.63140434 0.69032297
0.46478213 0.59941127 0.56210011
0.68730797 0.60327524 0.38407213
0.78968668 0.63377396 0.51095120
0.73078731 0.64822943 0.66553075
0.31302029 0.38727202 0.35460967
0.71000800 0.03070009 0.55684839
0.93635956 0.16321911 0.40500432
0.07156016 0.15757366 0.30768356
0.90866907 0.87002839 0.38808949
0.79211414 0.92682819 0.30062726
0.65205301 0.83699770 0.28480155
0.25361169 0.85445647 0.94254963
0.15998009 0.93895724 0.04823671
0.19457692 0.72585664 0.24103812
0.28728178 0.63951062 0.13217770
0.42514410 0.72563873 0.69273564
0.34628406 0.63939558 0.81013051
0.42771874 0.84126315 0.00530495
0.50819406 0.92656032 0.88754340
0.50227723 0.87325136 0.73105296
0.42777328 0.84540090 0.53467855
0.94498397 0.73518775 0.67056690
0.64844955 0.69479822 0.07351387
0.60035184 0.85574070 0.09300569
0.92592699 0.77971853 0.06363144
0.09082280 0.76918377 0.91933227
0.20454080 0.65564177 0.86952514
0.78773698 0.26780484 0.31997530
0.73500613 0.12723026 0.24231240
0.95526932 0.14541687 0.06181618
0.00684269 0.28749758 0.13974449
0.95044872 0.64624778 0.38154765
0.00371354 0.48725530 0.37907107
0.79195400 0.41283954 0.19486569
0.73818880 0.57155622 0.19868541
0.81758560 0.69010507 0.29003911
0.17218956 0.50514522 0.56489681
0.91320577 0.42834556 0.78234947
0.63745552 0.54915121 0.88390390
0.59195438 0.70905497 0.85193153
0.91504216 0.62588981 0.87136922
0.87381739 0.50875631 0.05631519
0.03689980 0.48974777 0.09025941
0.78350532 0.14253954 0.65363471
0.74500021 0.98300992 0.69264040
0.94102926 0.99122372 0.90527073
0.97631696 0.15147757 0.86808360
0.92535478 0.36016478 0.46353947
0.98739689 0.27254670 0.59242431
0.74684636 0.31875457 0.73755016
0.68534651 0.40827125 0.60993136
0.77477305 0.42785353 0.47296464
0.24424161 0.41645946 0.83791956
position of ions in cartesian coordinates (Angst):
7.36891958 2.52756175 3.07236225
6.91211759 12.64202046 2.47849633
3.30114018 13.37095262 6.54525827
1.58210624 14.48371245 12.77615332
5.66536843 1.17626628 10.96933189
5.21833936 4.06796309 1.48533606
3.10052455 6.07421490 7.38021674
7.00620616 4.35705685 5.61532310
7.95648395 3.23705345 10.79213743
10.46409821 4.64492441 1.65089003
7.14046162 7.15171181 14.59836479
7.56562835 8.55523876 5.89891503
7.08709212 11.41785256 5.56091226
7.87588858 14.15857365 9.20561109
12.55273474 0.37948156 6.64386412
2.68650428 0.52679456 2.77040001
0.46815426 11.32223942 4.06448690
4.82497253 10.05974131 14.58369098
3.88876551 7.78640930 10.68469825
0.24402024 8.81852172 8.03445616
12.14378422 9.39982487 0.59570451
9.96516107 0.75406091 1.54957912
14.38940252 14.31920573 1.27488868
14.08625073 5.15619098 4.15750868
3.26092395 6.85370135 0.04396989
1.46944120 5.54051849 10.95838515
11.87646491 7.09844148 13.40931146
9.80662619 13.22777604 12.20053426
14.26175543 12.03870323 12.26813341
13.56389389 3.49199806 11.05339504
6.94072812 1.39539337 3.23778851
6.69807397 13.76926632 2.91821021
5.73006384 14.19730054 3.98089818
4.89931074 13.43949260 4.79360326
4.14177158 14.13787330 5.74255732
3.08833965 13.71050551 7.86362921
1.84945140 13.32217864 8.40266834
1.54259252 13.57888282 9.74125986
2.49606437 14.22375588 10.52246269
2.52949436 -0.01532205 12.00082626
4.56727676 0.65487648 11.07200618
3.72340378 14.60058525 9.97406190
4.05907919 14.35417534 8.65307637
4.22964718 0.85440049 5.88760500
5.07414353 1.59449114 5.05824628
5.88016185 0.90440287 4.16291372
4.04391266 1.46059547 13.38076702
3.08155408 2.32560120 13.91170023
3.39216405 3.15733019 14.98597379
5.32634818 1.42589087 13.94170871
5.73009581 2.34467959 -0.02139207
4.76817631 3.21885386 0.50107588
4.36192216 4.78614138 2.30430428
4.74635396 6.09826481 2.58849256
3.95336299 6.87996947 3.42936179
3.22088567 4.22932348 2.89355161
2.42816455 5.03247258 3.72017496
2.77735378 6.36095370 3.98043484
4.18722423 5.48974578 7.34636044
6.16769052 4.66812226 6.44668683
6.18888204 4.44474037 7.91423513
7.18921619 3.89859254 8.69197530
6.93270918 3.79429607 10.06493736
8.27939736 3.64006895 12.06485668
9.16910595 2.78013983 12.73449271
9.65996776 3.11174072 13.99700650
9.20100206 4.28940757 14.57782496
9.59566612 4.97546516 0.85859128
7.91384421 6.23031274 14.83245339
8.29243237 5.11441277 13.92044349
7.83424238 4.84144513 12.64225337
5.68755465 4.15554153 10.61083143
4.69421474 4.71897900 9.80325984
4.97467508 4.88771809 8.45115506
8.50706413 6.78048365 2.23804931
8.71779611 6.08332882 3.43724471
8.48207313 6.70953739 4.65263255
8.03896469 8.10350250 2.27578600
7.76341915 8.71700075 3.50376811
7.98211145 8.00951322 4.68532635
8.48382476 8.75262045 6.90546361
7.97078952 8.86114702 8.20508138
8.83820362 9.11272211 9.26832844
9.85753114 8.89301673 6.67462139
10.71365845 9.14193056 7.75034244
10.21226940 9.25450867 9.04917921
7.67736547 12.20294704 6.28513839
8.06017272 13.58301408 8.14076008
9.22148568 13.69193629 7.21567027
10.38020220 14.42573149 7.36775249
11.34087903 14.32653080 6.35053276
13.70054778 0.20899232 5.88957074
14.41265730 1.38069789 5.59798535
0.50688649 1.37485264 4.87740507
0.89013917 0.13834394 4.37228255
1.85045969 14.46794324 3.30567986
0.77016130 12.50477409 3.97862873
0.15315739 13.65734501 4.68622615
14.07981087 13.63040419 5.41563021
11.08902402 13.57298354 5.18823158
9.90670536 12.83559451 5.05901811
8.98539940 12.88314677 6.09809912
2.53958850 12.30345442 2.22215031
2.76837112 12.82411997 0.94389056
3.56150045 12.12014063 0.04316539
3.06213581 11.05144335 2.57489161
3.84682051 10.34343686 1.66831273
4.12117373 10.89201092 0.41538876
5.56852346 10.75285983 13.63444442
5.59821134 10.24673862 12.33513685
6.27418671 10.96685977 11.34448148
6.27761650 11.90969784 13.97679156
6.94292462 12.61267042 12.97587452
6.92543499 12.16247108 11.65160282
2.82874637 8.29661451 10.33235440
1.00544624 8.81435382 8.99185713
0.87473194 9.57526884 10.27686256
-0.09717285 10.47686282 10.67908814
0.08321126 11.03714335 11.94724823
11.81084760 10.60756263 0.81083352
10.42125035 10.98335781 0.99239788
10.01553483 12.29487447 1.14955961
11.00546854 13.29140005 1.18374499
10.96967242 0.03770916 1.47310547
13.17062759 14.19057368 1.27848988
12.37049762 12.95574763 1.07228264
12.80289350 11.66589547 0.87604681
1.14976585 10.72694231 12.78773220
2.11444001 9.80681302 12.35905919
1.96471080 9.25383029 11.09174426
12.65326154 1.80622093 2.13595800
11.92242311 2.32506644 3.21703545
12.35149316 3.48151592 3.86023752
13.78462070 2.48651543 1.66816536
14.21258490 3.64396563 2.31597119
13.51432027 4.12208324 3.42627009
13.50945755 6.42404804 4.17305519
14.15712837 7.37182785 4.97322181
13.68609831 8.68316011 4.99563407
12.37926617 6.76055516 3.42820224
11.91623543 8.07973007 3.46958730
12.57043019 9.04474032 4.23637611
2.34538210 6.46776019 14.23056038
1.48647987 5.87784502 12.13821575
0.34626490 6.23312009 13.03323988
14.03502605 6.35318073 12.63878403
13.22457772 6.80351652 13.68480201
11.58158218 8.39328525 13.09956888
10.22089051 8.73474328 12.99915024
9.83325015 10.04745911 12.72480433
10.82037498 11.00514658 12.49954878
10.72418914 12.44145135 12.28698729
12.95418782 11.85347241 12.33929097
12.18711561 10.64324857 12.56205054
12.59181381 9.35428198 12.87324498
13.78425058 7.08179102 -0.03976658
0.11272160 6.97309003 0.32893175
0.85837141 6.52483178 14.30417704
12.49984573 14.25049859 11.88808255
11.90637191 0.20260205 10.89610462
12.21771832 1.51577676 10.56583284
13.54070390 0.25004199 12.69649086
13.84027361 1.56721732 12.37613156
13.18604421 2.20294890 11.31038442
12.99325260 4.16509434 9.96156700
13.76992161 4.33156300 8.81709081
13.24817122 5.06478238 7.74887169
11.71901720 4.72502557 10.07098041
11.21029120 5.45849262 8.99475997
11.97061562 5.62470895 7.83358244
7.40491058 0.25079427 2.56875889
3.74150079 0.68340285 12.22432194
4.93805851 5.29269652 6.18986507
8.71178472 6.09204264 1.00749635
7.19765959 12.67305685 7.52702557
1.77398125 13.05395766 3.15375018
2.19320812 8.09301143 9.11102671
12.30368248 0.54365229 1.58527412
2.62995658 6.02880239 12.92543913
12.14734884 12.90559380 12.18585433
4.86019257 12.35332083 4.72842335
1.13249965 12.83212139 7.74346593
0.57038437 13.31025533 10.15313136
5.09487314 -0.01509796 8.31757908
3.57998408 1.35851020 6.60309511
5.10067879 2.68095428 5.10130068
2.72285410 3.91092031 0.36041440
2.08404105 2.35967745 13.47442061
6.07943579 0.75521935 13.53267471
6.72918418 2.34648720 0.41405327
4.25784135 7.90367183 3.65190186
5.64719290 6.50147616 2.12866934
2.95976165 3.18537165 2.70970319
1.52270101 4.62495947 4.17013715
2.15269217 6.97583721 4.62704892
8.25550595 0.28733718 1.98320041
8.13926140 3.56648611 8.27408093
9.46187254 1.85509419 12.23692346
10.34900777 2.45671234 14.52928850
7.16084909 5.52639233 12.13056268
5.49569968 3.96557862 11.66607877
3.72218900 5.00149186 10.21158286
8.63380841 6.16078233 5.57989766
9.02101220 5.04087072 3.42645848
7.84003265 8.63836447 1.35010674
7.37174296 9.73421636 3.54705478
8.43259277 9.19369506 10.27762664
6.89787080 8.73831387 8.36307054
10.25872055 8.80031267 5.66577199
11.78514444 9.23388045 7.56028490
10.88532473 9.43615974 9.88795008
4.64877450 5.64588423 5.27345138
10.62636316 0.37755795 8.29535003
14.03329382 2.32654789 5.98311189
1.03853887 2.28637961 4.60645899
13.56773611 12.70819676 5.68768422
11.81854611 13.55398631 4.38142415
9.72031733 12.24179199 4.16303948
3.67199576 12.46161891 14.08476967
2.33415249 13.77783941 0.65058155
2.85322489 10.63172313 3.55751319
4.26261637 9.36873814 1.91797303
6.28170198 10.58305275 10.32208852
5.09212364 9.31040096 12.09924547
6.37061960 12.33586374 -0.01486874
7.49950401 13.51454761 13.22861513
7.42766953 12.74449421 10.88105265
6.32610372 12.35425109 7.93936902
14.09940614 10.70404562 9.93706918
9.69429743 10.17071385 0.99738444
8.95789516 12.53446502 1.28500335
13.86130703 11.40730965 0.81621380
1.23232647 11.21786366 13.75727591
2.95460309 9.54994222 13.00470395
11.79829276 3.87515327 4.71360479
11.02209018 1.81922567 3.56057734
14.34810188 2.09183497 0.82552224
0.07040462 4.21031083 2.08126547
14.21253736 9.42091470 5.59918987
-0.01131825 7.12463360 5.66532199
11.86195623 6.01476603 2.82423261
11.04182834 8.34731573 2.87705658
12.21940288 10.07763212 4.23454427
2.50485694 7.36565797 8.43984291
13.63404772 6.19054304 11.63897789
9.47047200 7.96753308 13.18465940
8.77756572 10.32004543 12.69877282
13.63993532 9.08419203 12.96413386
13.09780101 7.43104254 0.72828727
0.51207626 7.18301017 1.32213457
11.71524937 2.00915337 9.73546957
11.07274646 14.34951639 10.27306559
14.00163165 14.44519253 13.44824162
14.59554981 2.11544894 12.93824423
13.84873344 5.21436587 6.85150338
14.77693218 3.91491090 8.78748904
11.14426905 4.59155635 10.98905442
10.22398020 5.91876816 9.07192090
11.57888077 6.21367469 7.00377865
3.57138190 6.03858324 12.54075941
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 60281
k-point 2 : 0.5000 0.0000-0.0000 plane waves: 60238
k-point 3 : 0.0000 0.5000-0.0000 plane waves: 60300
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 60268
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 60226
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 60232
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 60276
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 60246
maximum and minimum number of plane-waves per node : 60300 60226
maximum number of plane-waves: 60300
maximum index in each direction:
IXMAX= 24 IYMAX= 23 IZMAX= 24
IXMIN= -25 IYMIN= -24 IZMIN= -25
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 100 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 100 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 1311723. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32784. kBytes
fftplans : 33161. kBytes
grid : 85524. kBytes
one-center: 798. kBytes
wavefun : 1129456. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 47 NGZ = 49
(NGX =160 NGY =144 NGZ =160)
gives a total of 112847 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 870.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 458 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.119
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 9.973828; 870.000000 electrons
Band energy:-0.341898E+04; BLOECHL correction: -0.009451
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.4927264E+04 (-0.3578166E+05)
number of electron 870.0000000 magnetization
augmentation part 870.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -24702.48058730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3050.25001840
PAW double counting = 27809.62031092 -27955.91730776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3418.97575976
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4927.26403898 eV
energy without entropy = 4927.26403898 energy(sigma->0) = 4927.26403898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: -1.743508; 870.000000 electrons
Band energy:-0.969926E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.6280280E+04 (-0.6063992E+04)
number of electron 870.0000000 magnetization
augmentation part 870.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -24702.48058730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3050.25001840
PAW double counting = 27809.62031092 -27955.91730776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -9699.25622376
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1353.01642502 eV
energy without entropy = -1353.01642502 energy(sigma->0) = -1353.01642502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: -3.301122; 870.000000 electrons
Band energy:-0.103171E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.6178429E+03 (-0.6117782E+03)
number of electron 870.0000000 magnetization
augmentation part 870.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -24702.48058730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3050.25001840
PAW double counting = 27809.62031092 -27955.91730776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -10317.09916626
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1970.85936752 eV
energy without entropy = -1970.85936752 energy(sigma->0) = -1970.85936752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: -3.344148; 870.000000 electrons
Band energy:-0.103329E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.1579225E+02 (-0.1572587E+02)
number of electron 870.0000000 magnetization
augmentation part 870.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -24702.48058730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3050.25001840
PAW double counting = 27809.62031092 -27955.91730776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -10332.89141697
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1986.65161822 eV
energy without entropy = -1986.65161822 energy(sigma->0) = -1986.65161822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: -3.344632; 870.000000 electrons
Band energy:-0.103334E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.5146498E+00 (-0.5139478E+00)
number of electron 870.0000010 magnetization
augmentation part 40.4368129 magnetization
Broyden mixing:
rms(total) = 0.70896E+01 rms(broyden)= 0.70827E+01
rms(prec ) = 0.80396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -24702.48058730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3050.25001840
PAW double counting = 27809.62031092 -27955.91730776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -10333.40606682
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1987.16626807 eV
energy without entropy = -1987.16626807 energy(sigma->0) = -1987.16626807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: -1.479380; 870.000000 electrons
Band energy:-0.901031E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.1231090E+03 (-0.2268145E+02)
number of electron 870.0000000 magnetization
augmentation part 36.7656631 magnetization
Broyden mixing:
rms(total) = 0.38248E+01 rms(broyden)= 0.38233E+01
rms(prec ) = 0.41838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
1.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -25958.41871984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3124.29075079
PAW double counting = 44566.83032579 -44731.21766915
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -9010.30930475
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1864.05725269 eV
energy without entropy = -1864.05725269 energy(sigma->0) = -1864.05725269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: -0.814799; 870.000000 electrons
Band energy:-0.827342E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10648
total energy-change (2. order) : 0.2450604E+02 (-0.6939080E+01)
number of electron 870.0000001 magnetization
augmentation part 36.6590374 magnetization
Broyden mixing:
rms(total) = 0.17644E+01 rms(broyden)= 0.17639E+01
rms(prec ) = 0.18700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0234 2.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -26708.88356110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3167.51272736
PAW double counting = 63047.96129552 -63217.49297324
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8273.41606220
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1839.55120917 eV
energy without entropy = -1839.55120917 energy(sigma->0) = -1839.55120917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
BZINTS: Fermi energy: -0.656807; 870.000000 electrons
Band energy:-0.796310E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10704
total energy-change (2. order) : 0.2133193E+01 (-0.1206743E+01)
number of electron 870.0000002 magnetization
augmentation part 36.2822798 magnetization
Broyden mixing:
rms(total) = 0.64824E+00 rms(broyden)= 0.64790E+00
rms(prec ) = 0.69475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
2.3618 0.9973 1.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27036.43290624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3189.12144665
PAW double counting = 75988.25420562 -76160.03172797
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7963.09639921
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.41801666 eV
energy without entropy = -1837.41801666 energy(sigma->0) = -1837.41801666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
BZINTS: Fermi energy: -0.431072; 870.000000 electrons
Band energy:-0.790729E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10936
total energy-change (2. order) : 0.5676041E-01 (-0.1883621E+00)
number of electron 869.9999999 magnetization
augmentation part 36.0331150 magnetization
Broyden mixing:
rms(total) = 0.24974E+00 rms(broyden)= 0.24923E+00
rms(prec ) = 0.29049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
2.3547 1.6071 0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27097.87254891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.09257583
PAW double counting = 80591.24463836 -80762.30017678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7907.29310923
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.36125625 eV
energy without entropy = -1837.36125625 energy(sigma->0) = -1837.36125625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
BZINTS: Fermi energy: -0.591228; 870.000000 electrons
Band energy:-0.791512E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11008
total energy-change (2. order) : 0.6573415E-02 (-0.8491827E-01)
number of electron 870.0000001 magnetization
augmentation part 36.1334931 magnetization
Broyden mixing:
rms(total) = 0.11464E+00 rms(broyden)= 0.11412E+00
rms(prec ) = 0.14899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
2.2992 1.7388 0.9905 0.9905 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27090.26912794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3193.59667198
PAW double counting = 81135.77010228 -81306.10410193
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7915.11559172
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.35468283 eV
energy without entropy = -1837.35468283 energy(sigma->0) = -1837.35468283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
BZINTS: Fermi energy: -0.525643; 870.000000 electrons
Band energy:-0.791301E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.4917479E-02 (-0.1493382E-01)
number of electron 870.0000001 magnetization
augmentation part 36.1741196 magnetization
Broyden mixing:
rms(total) = 0.52545E-01 rms(broyden)= 0.52425E-01
rms(prec ) = 0.77742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.2563 1.8255 1.1540 0.9271 0.9271 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27092.53719395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3193.54605131
PAW double counting = 81184.60444365 -81354.72307468
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7913.00735616
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34976536 eV
energy without entropy = -1837.34976536 energy(sigma->0) = -1837.34976536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
BZINTS: Fermi energy: -0.501010; 870.000000 electrons
Band energy:-0.790370E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.1096801E-02 (-0.3486940E-02)
number of electron 870.0000000 magnetization
augmentation part 36.1530029 magnetization
Broyden mixing:
rms(total) = 0.33435E-01 rms(broyden)= 0.33363E-01
rms(prec ) = 0.51636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.1913 2.1913 1.2053 1.2053 0.8731 0.8731 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27102.28390683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3193.96845973
PAW double counting = 81176.39150444 -81346.49089000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7903.70339398
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.35086216 eV
energy without entropy = -1837.35086216 energy(sigma->0) = -1837.35086216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
BZINTS: Fermi energy: -0.501458; 870.000000 electrons
Band energy:-0.789581E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.1360129E-02 (-0.1208769E-02)
number of electron 870.0000001 magnetization
augmentation part 36.1512638 magnetization
Broyden mixing:
rms(total) = 0.16038E-01 rms(broyden)= 0.16002E-01
rms(prec ) = 0.29053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
2.4919 2.4919 1.4688 1.0761 0.9439 0.9439 0.7698 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27110.55783440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.28091742
PAW double counting = 81163.13989778 -81333.17332924
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7895.80651807
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34950203 eV
energy without entropy = -1837.34950203 energy(sigma->0) = -1837.34950203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
BZINTS: Fermi energy: -0.486641; 870.000000 electrons
Band energy:-0.789006E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10648
total energy-change (2. order) : 0.2207879E-02 (-0.6585950E-03)
number of electron 870.0000000 magnetization
augmentation part 36.1492696 magnetization
Broyden mixing:
rms(total) = 0.90040E-02 rms(broyden)= 0.89799E-02
rms(prec ) = 0.15121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.9191 2.4964 1.6206 1.1155 1.1155 0.9502 0.9502 0.7778 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27116.55660612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.50455294
PAW double counting = 81134.28165753 -81304.28532688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7890.05893611
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34729415 eV
energy without entropy = -1837.34729415 energy(sigma->0) = -1837.34729415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
BZINTS: Fermi energy: -0.484844; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10776
total energy-change (2. order) : 0.6597575E-03 (-0.3550604E-03)
number of electron 870.0000000 magnetization
augmentation part 36.1477497 magnetization
Broyden mixing:
rms(total) = 0.52333E-02 rms(broyden)= 0.52234E-02
rms(prec ) = 0.79478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
3.4373 2.4265 1.7207 1.3566 0.9646 0.9646 1.0221 1.0221 0.7592 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27118.76011412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.57772077
PAW double counting = 81103.61134715 -81273.61809169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7887.92486097
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34663439 eV
energy without entropy = -1837.34663439 energy(sigma->0) = -1837.34663439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
BZINTS: Fermi energy: -0.483591; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10448
total energy-change (2. order) : 0.1028320E-03 (-0.8033746E-04)
number of electron 870.0000000 magnetization
augmentation part 36.1475528 magnetization
Broyden mixing:
rms(total) = 0.36096E-02 rms(broyden)= 0.36067E-02
rms(prec ) = 0.51537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
3.6855 2.3170 2.0373 1.3505 1.1343 1.1343 0.9528 0.9528 0.8576 0.7860
0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27119.18564324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.58344806
PAW double counting = 81095.23307913 -81265.23938513
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7887.50539485
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34653156 eV
energy without entropy = -1837.34653156 energy(sigma->0) = -1837.34653156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
BZINTS: Fermi energy: -0.483163; 870.000000 electrons
Band energy:-0.788732E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.2673017E-04 (-0.1417097E-04)
number of electron 870.0000000 magnetization
augmentation part 36.1470431 magnetization
Broyden mixing:
rms(total) = 0.18613E-02 rms(broyden)= 0.18602E-02
rms(prec ) = 0.29265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
4.1857 2.4459 2.4459 1.5104 1.4216 0.9729 0.9729 0.9768 0.9768 0.7821
0.7821 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27119.36691394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.58436928
PAW double counting = 81096.98798034 -81266.99798275
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7887.32132222
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34650483 eV
energy without entropy = -1837.34650483 energy(sigma->0) = -1837.34650483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
BZINTS: Fermi energy: -0.483005; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 8920
total energy-change (2. order) : 0.3206078E-06 (-0.4808876E-05)
number of electron 870.0000000 magnetization
augmentation part 36.1470431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1043.78694665
Ewald energy TEWEN = -8107.76744259
-Hartree energ DENC = -27119.09632741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.56153299
PAW double counting = 81095.69852889 -81265.70944394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -7887.56815952
atomic energy EATOM = 37208.74786043
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1837.34650451 eV
energy without entropy = -1837.34650451 energy(sigma->0) = -1837.34650451
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -75.6821 2 -75.8610 3 -78.1742 4 -76.2735 5 -76.2458
6 -77.3328 7 -76.3761 8 -76.1248 9 -78.0531 10 -75.9878
11 -76.0161 12 -77.1072 13 -76.1617 14 -76.2321 15 -78.2731
16 -76.0599 17 -76.0469 18 -77.2280 19 -76.3797 20 -76.3233
21 -74.7597 22 -76.0447 23 -76.0470 24 -77.1622 25 -76.1283
26 -76.2853 27 -78.1012 28 -76.7899 29 -79.4516 30 -77.7105
31 -57.0392 32 -57.2106 33 -55.2168 34 -55.0926 35 -56.6419
36 -56.9474 37 -55.3672 38 -55.5010 39 -55.4658 40 -57.5996
41 -57.5512 42 -55.6149 43 -55.4782 44 -55.1631 45 -55.0853
46 -55.0559 47 -55.6252 48 -54.7807 49 -54.6298 50 -54.6650
51 -54.4837 52 -56.0585 53 -55.8841 54 -54.3547 55 -54.4526
56 -54.4659 57 -54.4515 58 -54.3203 59 -57.6540 60 -57.4509
61 -55.3713 62 -55.2158 63 -56.6930 64 -56.6659 65 -54.9729
66 -55.0648 67 -55.0843 68 -57.2755 69 -57.3417 70 -55.3060
71 -55.1778 72 -55.1714 73 -55.1962 74 -55.2669 75 -55.4720
76 -54.2995 77 -54.2949 78 -54.3968 79 -54.2764 80 -55.6730
81 -55.8578 82 -54.3804 83 -54.4350 84 -54.2876 85 -54.3846
86 -54.2709 87 -57.5228 88 -57.6056 89 -55.5265 90 -55.3958
91 -56.9363 92 -56.8003 93 -55.2054 94 -55.2828 95 -55.2843
96 -57.3691 97 -57.3759 98 -55.4384 99 -55.3959 100 -55.3272
101 -55.3596 102 -55.3456 103 -55.4683 104 -54.4890 105 -54.4722
106 -54.5499 107 -54.3927 108 -55.8870 109 -55.7865 110 -54.3205
111 -54.4083 112 -54.3205 113 -54.2887 114 -54.0992 115 -57.7206
116 -57.6892 117 -55.8711 118 -55.9496 119 -57.3877 120 -55.5483
121 -54.2002 122 -54.5549 123 -54.6641 124 -57.2050 125 -57.2993
126 -54.9290 127 -54.4979 128 -55.6710 129 -55.6632 130 -55.7417
131 -55.6009 132 -54.5970 133 -54.5499 134 -54.6152 135 -54.5492
136 -55.8564 137 -55.6100 138 -53.9964 139 -53.9651 140 -53.9348
141 -53.9778 142 -53.8502 143 -57.4891 144 -57.6353 145 -55.4910
146 -55.3662 147 -56.6118 148 -57.0438 149 -55.2559 150 -55.4750
151 -55.5352 152 -57.9441 153 -58.8601 154 -56.0629 155 -55.7110
156 -55.0256 157 -55.1991 158 -55.3739 159 -56.1585 160 -55.2177
161 -55.0155 162 -55.1606 163 -54.9676 164 -56.5380 165 -56.1063
166 -54.6803 167 -54.5918 168 -54.7562 169 -54.6661 170 -54.5005
171 -70.1255 172 -71.0056 173 -70.6544 174 -70.7709 175 -70.8291
176 -70.8100 177 -70.6546 178 -70.7096 179 -70.7556 180 -71.9949
181 -38.1357 182 -38.5451 183 -38.5913 184 -38.6493 185 -38.4832
186 -38.1205 187 -38.0311 188 -38.0712 189 -37.8407 190 -37.7031
191 -37.7062 192 -37.5269 193 -37.7172 194 -37.6547 195 -37.5361
196 -39.4416 197 -38.3792 198 -38.0815 199 -38.0065 200 -38.4458
201 -38.3687 202 -38.0771 203 -37.6161 204 -37.3774 205 -37.5382
206 -37.3935 207 -37.6927 208 -37.7718 209 -37.5705 210 -37.5527
211 -37.6668 212 -40.1803 213 -38.6630 214 -38.3347 215 -38.3282
216 -38.6585 217 -38.5830 218 -38.2632 219 -37.8711 220 -37.5556
221 -37.7497 222 -37.6578 223 -37.7316 224 -37.5983 225 -37.5824
226 -37.4686 227 -37.2282 228 -40.7804 229 -39.1668 230 -37.4440
231 -37.5657 232 -37.7153 233 -38.6648 234 -38.5090 235 -37.8750
236 -37.7925 237 -37.8311 238 -37.8916 239 -37.0897 240 -37.3975
241 -37.2223 242 -37.1094 243 -37.2436 244 -39.7653 245 -38.4745
246 -38.3723 247 -38.3011 248 -38.8888 249 -37.7665 250 -38.1187
251 -38.3577 252 -38.4206 253 -38.2309 254 -38.2598 255 -37.7122
256 -37.9455 257 -38.0874 258 -37.8264 259 -37.6385 260 -40.5678
E-fermi : -0.4830 XC(G=0): -7.1232 alpha+bet : -5.8342
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0979 2.00000
2 -23.6660 2.00000
3 -23.5569 2.00000
4 -23.5444 2.00000
5 -23.5008 2.00000
6 -23.1294 2.00000
7 -23.0161 2.00000
8 -22.7350 2.00000
9 -22.7068 2.00000
10 -22.6805 2.00000
11 -22.6413 2.00000
12 -22.6040 2.00000
13 -22.5975 2.00000
14 -22.5850 2.00000
15 -22.5234 2.00000
16 -22.4993 2.00000
17 -22.4698 2.00000
18 -22.4071 2.00000
19 -22.3937 2.00000
20 -22.2369 2.00000
21 -22.1794 2.00000
22 -22.1411 2.00000
23 -22.1232 2.00000
24 -22.1176 2.00000
25 -22.1156 2.00000
26 -21.9697 2.00000
27 -21.9233 2.00000
28 -21.9004 2.00000
29 -21.6564 2.00000
30 -21.2641 2.00000
31 -20.3292 2.00000
32 -20.0046 2.00000
33 -19.8366 2.00000
34 -19.8222 2.00000
35 -19.7590 2.00000
36 -19.7352 2.00000
37 -19.7346 2.00000
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40 -19.2399 2.00000
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42 -18.2398 2.00000
43 -18.0756 2.00000
44 -18.0296 2.00000
45 -17.8610 2.00000
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47 -17.7269 2.00000
48 -17.5724 2.00000
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50 -17.5196 2.00000
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52 -17.1702 2.00000
53 -17.0887 2.00000
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63 -15.8828 2.00000
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67 -15.4083 2.00000
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88 -14.3037 2.00000
89 -14.2420 2.00000
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91 -14.1287 2.00000
92 -14.0992 2.00000
93 -14.0510 2.00000
94 -14.0216 2.00000
95 -13.9239 2.00000
96 -13.8665 2.00000
97 -13.7127 2.00000
98 -13.6797 2.00000
99 -13.6369 2.00000
100 -13.5828 2.00000
101 -13.1471 2.00000
102 -13.0504 2.00000
103 -12.8882 2.00000
104 -12.8179 2.00000
105 -12.8008 2.00000
106 -12.7805 2.00000
107 -12.6819 2.00000
108 -12.6451 2.00000
109 -12.5803 2.00000
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111 -12.4905 2.00000
112 -12.3608 2.00000
113 -12.2363 2.00000
114 -12.2300 2.00000
115 -12.1467 2.00000
116 -12.0607 2.00000
117 -12.0424 2.00000
118 -12.0264 2.00000
119 -11.9340 2.00000
120 -11.9134 2.00000
121 -11.6592 2.00000
122 -11.6316 2.00000
123 -11.5064 2.00000
124 -11.4829 2.00000
125 -11.4661 2.00000
126 -11.3670 2.00000
127 -11.3591 2.00000
128 -11.3059 2.00000
129 -11.2022 2.00000
130 -11.1593 2.00000
131 -11.0711 2.00000
132 -10.9653 2.00000
133 -10.9145 2.00000
134 -10.8887 2.00000
135 -10.8587 2.00000
136 -10.7983 2.00000
137 -10.7365 2.00000
138 -10.6837 2.00000
139 -10.6617 2.00000
140 -10.6310 2.00000
141 -10.6021 2.00000
142 -10.5564 2.00000
143 -10.5498 2.00000
144 -10.5058 2.00000
145 -10.4900 2.00000
146 -10.4250 2.00000
147 -10.3769 2.00000
148 -10.3515 2.00000
149 -10.3201 2.00000
150 -10.2248 2.00000
151 -10.2026 2.00000
152 -10.1899 2.00000
153 -10.1540 2.00000
154 -10.1497 2.00000
155 -10.1366 2.00000
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158 -9.8660 2.00000
159 -9.8267 2.00000
160 -9.8164 2.00000
161 -9.6890 2.00000
162 -9.5274 2.00000
163 -9.4838 2.00000
164 -9.4795 2.00000
165 -9.4326 2.00000
166 -9.4048 2.00000
167 -9.1966 2.00000
168 -9.1124 2.00000
169 -9.0781 2.00000
170 -9.0655 2.00000
171 -8.9949 2.00000
172 -8.8769 2.00000
173 -8.8591 2.00000
174 -8.8496 2.00000
175 -8.8161 2.00000
176 -8.7375 2.00000
177 -8.6803 2.00000
178 -8.6542 2.00000
179 -8.5654 2.00000
180 -8.5370 2.00000
181 -8.5299 2.00000
182 -8.3908 2.00000
183 -8.3830 2.00000
184 -8.2219 2.00000
185 -8.1873 2.00000
186 -8.1626 2.00000
187 -8.0758 2.00000
188 -8.0359 2.00000
189 -7.9955 2.00000
190 -7.9882 2.00000
191 -7.9791 2.00000
192 -7.8969 2.00000
193 -7.8930 2.00000
194 -7.8632 2.00000
195 -7.8302 2.00000
196 -7.7961 2.00000
197 -7.7898 2.00000
198 -7.7726 2.00000
199 -7.7479 2.00000
200 -7.7271 2.00000
201 -7.6950 2.00000
202 -7.6823 2.00000
203 -7.6102 2.00000
204 -7.5822 2.00000
205 -7.5621 2.00000
206 -7.5519 2.00000
207 -7.5241 2.00000
208 -7.5077 2.00000
209 -7.4986 2.00000
210 -7.4793 2.00000
211 -7.4576 2.00000
212 -7.4365 2.00000
213 -7.3931 2.00000
214 -7.3702 2.00000
215 -7.3508 2.00000
216 -7.3319 2.00000
217 -7.3081 2.00000
218 -7.2356 2.00000
219 -7.2228 2.00000
220 -7.1705 2.00000
221 -7.1333 2.00000
222 -7.1239 2.00000
223 -7.1077 2.00000
224 -7.0979 2.00000
225 -7.0910 2.00000
226 -7.0504 2.00000
227 -7.0304 2.00000
228 -7.0172 2.00000
229 -6.9879 2.00000
230 -6.9797 2.00000
231 -6.9586 2.00000
232 -6.9541 2.00000
233 -6.9412 2.00000
234 -6.9305 2.00000
235 -6.9080 2.00000
236 -6.8899 2.00000
237 -6.8619 2.00000
238 -6.8458 2.00000
239 -6.8132 2.00000
240 -6.7826 2.00000
241 -6.7701 2.00000
242 -6.7204 2.00000
243 -6.7195 2.00000
244 -6.6803 2.00000
245 -6.6412 2.00000
246 -6.6097 2.00000
247 -6.6040 2.00000
248 -6.5618 2.00000
249 -6.5235 2.00000
250 -6.4840 2.00000
251 -6.4742 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1043.78695 1043.78695 1043.78695
Ewald -527.46217 -4139.98980 -3440.69322 -1418.27203 4571.22056 -1996.09884
Hartree 10461.37627 8316.33691 8340.98361 -714.63614 2502.56115 -1021.35636
E(xc) -3451.27152 -3459.34463 -3456.42648 -3.37056 10.85208 -5.42841
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Kinetic 14365.08571 14496.41499 14483.30899 75.38388 -169.25344 65.82131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.7828391 -33.7020720 -32.3080252 -0.9734917 -0.5499484 -0.7284703
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external PRESSURE = -15.5815476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3317.59
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.348E+02 -.446E+01 0.286E+02 0.381E+02 0.530E+01 -.334E+02 -.320E+01 -.841E+00 0.482E+01 0.722E-03 -.507E-03 0.749E-03
-.618E+02 0.257E+02 0.195E+02 0.672E+02 -.279E+02 -.196E+02 -.539E+01 0.217E+01 0.124E+00 0.949E-03 -.439E-03 0.111E-02
0.360E+02 -.263E+01 -.326E+02 -.391E+02 0.194E+01 0.374E+02 0.305E+01 0.685E+00 -.486E+01 0.460E-03 -.840E-03 0.469E-03
0.512E+02 -.217E+02 0.249E+00 -.564E+02 0.242E+02 0.142E+00 0.522E+01 -.248E+01 -.390E+00 -.328E-03 -.893E-03 0.138E-03
0.212E+02 -.232E+02 0.334E+02 -.232E+02 0.264E+02 -.378E+02 0.207E+01 -.318E+01 0.443E+01 -.230E-03 -.489E-03 0.222E-03
-.824E+02 0.594E+01 0.287E+02 0.894E+02 -.581E+01 -.316E+02 -.696E+01 -.122E+00 0.283E+01 -.349E-03 0.347E-03 -.928E-03
-----------------------------------------------------------------------------------------------
0.825E+02 -.550E+01 -.103E+02 -.895E-12 0.623E-12 -.164E-11 -.825E+02 0.550E+01 0.102E+02 0.417E-02 -.263E-01 0.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.008323 0.011014 -0.003087
6.91212 12.64202 2.47850 -0.023086 0.003022 0.005522
3.30114 13.37095 6.54526 0.004201 0.006854 0.005466
1.58211 14.48371 12.77615 0.048446 0.018697 -0.014622
5.66537 1.17627 10.96933 -0.012805 0.003537 0.021012
5.21834 4.06796 1.48534 -0.041682 -0.012422 -0.026074
3.10052 6.07421 7.38022 -0.007302 -0.004617 -0.016218
7.00621 4.35706 5.61532 -0.008331 0.013154 -0.001282
7.95648 3.23705 10.79214 -0.007134 0.008236 0.000873
10.46410 4.64492 1.65089 -0.034763 0.021005 -0.014049
7.14046 7.15171 14.59836 0.002664 -0.016476 0.022294
7.56563 8.55524 5.89892 0.031609 0.014851 -0.033813
7.08709 11.41785 5.56091 -0.016681 -0.023433 -0.001806
7.87589 14.15857 9.20561 -0.009783 -0.004677 -0.002991
12.55273 0.37948 6.64386 0.012735 -0.004193 -0.017387
2.68650 0.52679 2.77040 0.008605 -0.016540 -0.003070
0.46815 11.32224 4.06449 0.026067 0.006371 -0.007661
4.82497 10.05974 14.58369 -0.024499 0.034888 0.032236
3.88877 7.78641 10.68470 0.031865 -0.010518 0.004876
0.24402 8.81852 8.03446 0.003106 -0.003954 -0.008705
12.14378 9.39982 0.59570 0.046006 -0.102536 -0.037145
9.96516 0.75406 1.54958 -0.057426 0.081874 0.016931
14.38940 14.31921 1.27489 0.069638 0.022217 0.007269
14.08625 5.15619 4.15751 -0.016760 0.082014 0.050353
3.26092 6.85370 0.04397 0.032263 -0.001645 0.020961
1.46944 5.54052 10.95839 0.013700 -0.004153 0.004745
11.87646 7.09844 13.40931 0.043619 -0.057637 0.014642
9.80663 13.22778 12.20053 -0.097672 0.088544 -0.021243
14.26176 12.03870 12.26813 0.164037 -0.034673 -0.017980
13.56389 3.49200 11.05340 -0.000764 0.038848 -0.030694
6.94073 1.39539 3.23779 0.007827 -0.049377 -0.000558
6.69807 13.76927 2.91821 0.000764 0.009694 0.005587
5.73006 14.19730 3.98090 0.004531 0.008756 -0.000952
4.89931 13.43949 4.79360 -0.006664 0.040836 0.004542
4.14177 14.13787 5.74256 0.005205 0.012259 -0.004834
3.08834 13.71051 7.86363 0.012132 0.009365 -0.000355
1.84945 13.32218 8.40267 0.023521 0.013579 0.019766
1.54259 13.57888 9.74126 0.023950 -0.001305 -0.022585
2.49606 14.22376 10.52246 0.013530 0.013511 0.015544
2.52949 -0.01532 12.00083 -0.064362 -0.022031 -0.019079
4.56728 0.65488 11.07201 0.012874 -0.022947 -0.049538
3.72340 14.60059 9.97406 0.000273 0.016116 0.026244
4.05908 14.35418 8.65308 -0.026197 -0.013409 -0.001060
4.22965 0.85440 5.88760 0.017375 -0.025929 -0.019835
5.07414 1.59449 5.05825 -0.001082 -0.040175 -0.000679
5.88016 0.90440 4.16291 0.005073 -0.004238 0.003206
4.04391 1.46060 13.38077 -0.000086 -0.026798 -0.039546
3.08155 2.32560 13.91170 -0.000547 0.022451 0.043481
3.39216 3.15733 14.98597 -0.008665 -0.033766 -0.026002
5.32635 1.42589 13.94171 0.015952 0.032049 0.031515
5.73010 2.34468 -0.02139 -0.000659 -0.014535 -0.034366
4.76818 3.21885 0.50108 0.004085 0.004676 0.017215
4.36192 4.78614 2.30430 -0.001125 -0.002712 0.000835
4.74635 6.09826 2.58849 -0.015034 0.003838 0.031286
3.95336 6.87997 3.42936 0.011327 -0.035096 -0.026777
3.22089 4.22932 2.89355 -0.018047 0.026002 -0.001072
2.42816 5.03247 3.72017 0.029209 -0.005839 -0.020841
2.77735 6.36095 3.98043 0.021343 -0.018117 -0.025670
4.18722 5.48975 7.34636 0.019990 -0.013507 0.029365
6.16769 4.66812 6.44669 -0.000744 0.001355 0.023950
6.18888 4.44474 7.91424 -0.000153 0.002067 -0.012283
7.18922 3.89859 8.69198 -0.025484 0.011118 0.015532
6.93271 3.79430 10.06494 -0.003130 -0.000073 0.003582
8.27940 3.64007 12.06486 -0.000995 0.014947 0.009646
9.16911 2.78014 12.73449 -0.007529 0.031246 0.020210
9.65997 3.11174 13.99701 -0.013618 0.006372 -0.017564
9.20100 4.28941 14.57782 -0.002394 0.014862 0.012115
9.59567 4.97547 0.85859 0.022750 -0.042242 -0.003908
7.91384 6.23031 14.83245 -0.003824 0.001547 -0.042176
8.29243 5.11441 13.92044 -0.008026 0.020575 0.017774
7.83424 4.84145 12.64225 0.012596 -0.026043 0.008089
5.68755 4.15554 10.61083 0.006988 0.001474 -0.035277
4.69421 4.71898 9.80326 0.032440 -0.013289 -0.003670
4.97468 4.88772 8.45116 -0.005121 0.007326 -0.014424
8.50706 6.78048 2.23805 0.002341 -0.029764 -0.040499
8.71780 6.08333 3.43724 -0.008783 0.035792 0.035623
8.48207 6.70954 4.65263 0.027790 -0.002349 -0.024056
8.03896 8.10350 2.27579 -0.026779 0.024883 0.046270
7.76342 8.71700 3.50377 -0.009023 -0.032588 -0.035971
7.98211 8.00951 4.68533 -0.000793 0.001351 0.018950
8.48382 8.75262 6.90546 0.009675 -0.013281 0.014338
7.97079 8.86115 8.20508 0.031018 0.002156 0.007857
8.83820 9.11272 9.26833 -0.014372 -0.011172 -0.038936
9.85753 8.89302 6.67462 0.009785 -0.009669 0.025024
10.71366 9.14193 7.75034 -0.042825 -0.009084 -0.011083
10.21227 9.25451 9.04918 -0.003460 -0.012864 -0.025425
7.67737 12.20295 6.28514 0.046193 0.045768 0.020600
8.06017 13.58301 8.14076 0.030484 0.008118 -0.018315
9.22149 13.69194 7.21567 -0.018728 -0.008839 0.008325
10.38020 14.42573 7.36775 0.001618 -0.006631 -0.017922
11.34088 14.32653 6.35053 -0.007785 -0.010320 -0.009747
13.70055 0.20899 5.88957 -0.007420 -0.010928 -0.000144
14.41266 1.38070 5.59799 0.010045 -0.024263 -0.016542
0.50689 1.37485 4.87741 -0.018374 -0.036946 0.014725
0.89014 0.13834 4.37228 0.015466 -0.009259 -0.012298
1.85046 14.46794 3.30568 -0.041594 0.012905 0.018255
0.77016 12.50477 3.97863 -0.045874 0.006072 0.035050
0.15316 13.65735 4.68623 0.011037 -0.011010 -0.010975
14.07981 13.63040 5.41563 0.016218 0.040910 -0.006660
11.08902 13.57298 5.18823 -0.011463 0.008765 0.035243
9.90671 12.83559 5.05902 0.013489 0.016405 0.021314
8.98540 12.88315 6.09810 -0.016209 -0.003892 0.009133
2.53959 12.30345 2.22215 -0.017956 0.023620 0.025411
2.76837 12.82412 0.94389 0.033401 -0.018024 -0.016771
3.56150 12.12014 0.04317 -0.004134 0.013689 0.035409
3.06214 11.05144 2.57489 0.016382 -0.001377 -0.031777
3.84682 10.34344 1.66831 -0.023180 0.020797 0.008045
4.12117 10.89201 0.41539 0.025175 -0.016970 -0.029929
5.56852 10.75286 13.63444 0.013378 0.015840 -0.016321
5.59821 10.24674 12.33514 0.013930 0.011055 -0.005313
6.27419 10.96686 11.34448 -0.010562 0.010649 0.041439
6.27762 11.90970 13.97679 -0.016263 -0.000739 -0.038214
6.94292 12.61267 12.97587 -0.028764 -0.021942 0.000755
6.92543 12.16247 11.65160 -0.024352 -0.021248 0.021643
2.82875 8.29661 10.33235 -0.057023 0.032413 0.017283
1.00545 8.81435 8.99186 0.006880 0.012509 0.039996
0.87473 9.57527 10.27686 0.002954 -0.006148 -0.012670
-0.09717 10.47686 10.67909 0.021942 -0.015305 0.016659
0.08321 11.03714 11.94725 -0.071395 0.069876 0.013862
11.81085 10.60756 0.81083 -0.030456 0.057966 -0.008934
10.42125 10.98336 0.99240 0.045534 0.051839 0.005914
10.01553 12.29487 1.14956 0.052112 -0.048514 -0.000142
11.00547 13.29140 1.18374 0.022420 0.125770 0.009810
10.96967 0.03771 1.47311 0.057894 -0.211527 -0.032218
13.17063 14.19057 1.27849 -0.133333 -0.027014 0.002379
12.37050 12.95575 1.07228 -0.061714 0.065000 0.016439
12.80289 11.66590 0.87605 -0.053509 -0.041614 0.003143
1.14977 10.72694 12.78773 0.005942 -0.021406 -0.033696
2.11444 9.80681 12.35906 -0.020086 0.011257 -0.018370
1.96471 9.25383 11.09174 0.011388 -0.020485 -0.016879
12.65326 1.80622 2.13596 0.002121 -0.007727 0.001880
11.92242 2.32507 3.21704 0.049138 -0.006825 -0.033138
12.35149 3.48152 3.86024 0.050540 0.013212 -0.020769
13.78462 2.48652 1.66817 -0.045871 0.005927 0.032017
14.21258 3.64397 2.31597 -0.040379 0.005432 0.033861
13.51432 4.12208 3.42627 -0.028640 -0.053675 -0.042166
13.50946 6.42405 4.17306 0.059000 -0.044596 0.010448
14.15713 7.37183 4.97322 -0.031514 0.020388 -0.027493
13.68610 8.68316 4.99563 0.007881 -0.054189 -0.011475
12.37927 6.76056 3.42820 -0.023306 0.047893 -0.000095
11.91624 8.07973 3.46959 0.030617 -0.020531 0.036943
12.57043 9.04474 4.23638 -0.014220 -0.032986 -0.012112
2.34538 6.46776 14.23056 -0.070848 -0.005541 -0.037121
1.48648 5.87785 12.13822 -0.042305 0.016100 0.023764
0.34626 6.23312 13.03324 0.020778 -0.004914 -0.011558
14.03503 6.35318 12.63878 0.007079 0.002923 0.036637
13.22458 6.80352 13.68480 -0.041228 0.024882 -0.004729
11.58158 8.39329 13.09957 0.012011 0.073912 0.004867
10.22089 8.73474 12.99915 0.016541 0.024149 -0.008130
9.83325 10.04746 12.72480 0.050082 -0.026660 0.008798
10.82037 11.00515 12.49955 -0.027954 0.094220 -0.043415
10.72419 12.44145 12.28699 0.122606 -0.113425 0.019535
12.95419 11.85347 12.33929 -0.082381 -0.152225 0.060035
12.18712 10.64325 12.56205 0.067541 0.085529 -0.012342
12.59181 9.35428 12.87324 -0.049428 -0.044077 0.023082
13.78425 7.08179 -0.03977 0.019391 -0.008339 -0.016394
0.11272 6.97309 0.32893 -0.011741 -0.002613 -0.030621
0.85837 6.52483 14.30418 0.014661 -0.003999 0.001533
12.49985 14.25050 11.88808 0.005290 -0.003770 0.000196
11.90637 0.20260 10.89610 0.037901 0.003947 0.035486
12.21772 1.51578 10.56583 0.024598 -0.003697 0.031802
13.54070 0.25004 12.69649 -0.030802 0.005707 -0.038663
13.84027 1.56722 12.37613 -0.022623 -0.002010 -0.028841
13.18604 2.20295 11.31038 -0.013167 -0.034024 0.002233
12.99325 4.16509 9.96157 0.003615 -0.018808 0.019192
13.76992 4.33156 8.81709 -0.028838 0.013526 0.001978
13.24817 5.06478 7.74887 -0.007003 -0.000636 0.024541
11.71902 4.72503 10.07098 0.016674 0.001689 -0.023989
11.21029 5.45849 8.99476 0.035688 -0.014543 -0.003423
11.97062 5.62471 7.83358 0.009966 -0.019093 0.023917
7.40491 0.25079 2.56876 -0.078549 0.023303 0.050252
3.74150 0.68340 12.22432 0.025870 0.042411 0.059793
4.93806 5.29270 6.18987 0.021896 -0.020062 0.051026
8.71178 6.09204 1.00750 -0.014985 0.030662 0.042060
7.19766 12.67306 7.52703 0.052304 0.012317 -0.032168
1.77398 13.05396 3.15375 0.043334 -0.006236 -0.036188
2.19321 8.09301 9.11103 -0.015975 0.041561 0.019541
12.30368 0.54365 1.58527 0.051646 0.032433 -0.020679
2.62996 6.02880 12.92544 -0.041453 -0.008837 0.036291
12.14735 12.90559 12.18585 -0.122845 0.024373 -0.013143
4.86019 12.35332 4.72842 0.002263 -0.020880 -0.001808
1.13250 12.83212 7.74347 -0.015408 -0.008607 -0.012731
0.57038 13.31026 10.15313 -0.014794 -0.003868 0.008564
5.09487 -0.01510 8.31758 0.013215 0.006052 -0.006685
3.57998 1.35851 6.60310 -0.012226 0.013129 0.014921
5.10068 2.68095 5.10130 0.003391 0.023736 0.003346
2.72285 3.91092 0.36041 -0.017446 0.018095 0.004108
2.08404 2.35968 13.47442 -0.010613 0.000208 -0.002557
6.07944 0.75522 13.53267 0.013186 -0.013899 -0.004863
6.72918 2.34649 0.41405 0.019917 -0.005384 0.007611
4.25784 7.90367 3.65190 0.005305 0.021881 0.004239
5.64719 6.50148 2.12867 0.014087 0.008450 -0.009878
2.95976 3.18537 2.70970 -0.003386 -0.031316 0.002561
1.52270 4.62496 4.17014 -0.014888 -0.011459 0.006721
2.15269 6.97584 4.62705 -0.012207 0.008341 0.011549
8.25551 0.28734 1.98320 0.092359 0.002846 -0.043715
8.13926 3.56649 8.27408 0.022092 -0.007685 -0.005719
9.46187 1.85509 12.23692 0.011331 -0.020599 -0.006498
10.34901 2.45671 14.52929 0.013469 -0.016206 0.013226
7.16085 5.52639 12.13056 -0.011304 0.015338 -0.006287
5.49570 3.96558 11.66608 -0.002397 -0.002682 0.016853
3.72219 5.00149 10.21158 -0.021589 0.008014 0.009270
8.63381 6.16078 5.57990 0.001649 -0.012611 0.017516
9.02101 5.04087 3.42646 0.008401 -0.022434 0.002106
7.84003 8.63836 1.35011 0.009016 0.011611 -0.014828
7.37174 9.73422 3.54705 -0.002181 0.022181 -0.002728
8.43259 9.19370 10.27763 -0.000533 -0.003819 0.016325
6.89787 8.73831 8.36307 -0.016178 -0.003219 0.005520
10.25872 8.80031 5.66577 0.011485 0.003728 -0.023223
11.78514 9.23388 7.56028 0.018792 0.000919 -0.006962
10.88532 9.43616 9.88795 0.006783 0.001527 0.013534
4.64877 5.64588 5.27345 -0.009726 0.014151 -0.041231
10.62636 0.37756 8.29535 0.004250 0.010028 0.017737
14.03329 2.32655 5.98311 -0.005451 0.017893 0.004456
1.03854 2.28638 4.60646 0.008153 0.017356 -0.005858
13.56774 12.70820 5.68768 -0.012908 -0.020078 0.004125
11.81855 13.55399 4.38142 0.006840 -0.000786 -0.026463
9.72032 12.24179 4.16304 0.000918 -0.006651 -0.021501
3.67200 12.46162 14.08477 -0.002517 0.001725 -0.017696
2.33415 13.77784 0.65058 -0.015951 0.012926 -0.005836
2.85322 10.63172 3.55751 -0.001102 -0.005827 0.015950
4.26262 9.36874 1.91797 0.011162 -0.019318 0.008094
6.28170 10.58305 10.32209 -0.003623 -0.010075 -0.016613
5.09212 9.31040 12.09925 -0.011688 -0.022168 -0.004285
6.37062 12.33586 -0.01487 0.007926 0.006042 0.021096
7.49950 13.51455 13.22862 0.018460 0.014407 0.002385
7.42767 12.74449 10.88105 0.012359 0.004574 -0.011986
6.32610 12.35425 7.93937 -0.052784 -0.018720 0.028286
14.09941 10.70405 9.93707 -0.013221 0.003818 -0.004366
9.69430 10.17071 0.99738 -0.013225 -0.014609 -0.003846
8.95790 12.53447 1.28500 -0.006409 0.005836 -0.003885
13.86131 11.40731 0.81621 0.017185 -0.010055 -0.002054
1.23233 11.21786 13.75728 -0.005473 0.008962 0.023756
2.95460 9.54994 13.00470 0.005015 -0.008144 0.004108
11.79829 3.87515 4.71360 -0.009142 0.009937 0.015882
11.02209 1.81923 3.56058 -0.020940 -0.011177 0.002916
14.34810 2.09183 0.82552 0.007660 -0.008438 -0.010500
0.07040 4.21031 2.08127 0.021157 0.014589 -0.012365
14.21254 9.42091 5.59919 0.012445 0.014906 0.011478
-0.01132 7.12463 5.66532 0.020529 -0.007908 0.018010
11.86196 6.01477 2.82423 -0.003332 -0.013075 -0.008464
11.04183 8.34732 2.87706 -0.011830 0.015556 -0.023535
12.21940 10.07763 4.23454 -0.007256 0.017204 -0.004616
2.50486 7.36566 8.43984 0.007124 -0.031561 -0.022519
13.63405 6.19054 11.63898 -0.012574 -0.006351 -0.020288
9.47047 7.96753 13.18466 -0.013552 -0.016089 0.003046
8.77757 10.32005 12.69877 -0.015556 0.005574 0.000624
13.63994 9.08419 12.96413 0.007576 -0.003168 0.006898
13.09780 7.43104 0.72829 -0.024967 0.023867 0.009171
0.51208 7.18301 1.32213 0.006601 0.007002 0.019253
11.71525 2.00915 9.73547 -0.012263 0.012147 -0.017505
11.07275 14.34952 10.27307 -0.022241 -0.015249 -0.011925
14.00163 14.44519 13.44824 0.003856 -0.013872 0.018080
14.59555 2.11545 12.93824 0.008672 0.011351 0.012138
13.84873 5.21437 6.85150 0.011707 0.002327 -0.017475
14.77693 3.91491 8.78749 0.014263 -0.007551 0.000459
11.14427 4.59156 10.98905 -0.007394 -0.000729 0.011269
10.22398 5.91877 9.07192 -0.019012 0.008294 0.002006
11.57888 6.21367 7.00378 -0.006457 0.009944 -0.018465
3.57138 6.03858 12.54076 0.052362 0.004852 -0.025359
-----------------------------------------------------------------------------------
total drift: 0.032680 -0.019821 -0.080012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1837.3465045082 eV
energy without entropy= -1837.3465045082 energy(sigma->0) = -1837.34650451
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Found 780 degrees of freedom:
----------------------------------------------
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Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
free energy TOTEN = -4167.22844699 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
free energy TOTEN = -3178.05136593 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
free energy TOTEN = -3186.77058126 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
free energy TOTEN = -3187.45052768 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
free energy TOTEN = -3187.47814094 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
free energy TOTEN = -3187.48140128 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
free energy TOTEN = -3187.48165608 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
free energy TOTEN = -3187.48168585 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
free energy TOTEN = -3187.48168306 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
free energy TOTEN = -3187.48169080 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
free energy TOTEN = -4082.15593237 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
free energy TOTEN = -3176.59592791 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
free energy TOTEN = -3184.64697491 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
free energy TOTEN = -3185.26280717 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
free energy TOTEN = -3185.28852993 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
free energy TOTEN = -3185.29152087 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
free energy TOTEN = -3185.29176326 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
free energy TOTEN = -3185.29178955 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
free energy TOTEN = -3185.29178806 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
free energy TOTEN = -3185.29180010 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
free energy TOTEN = -4153.52150059 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
free energy TOTEN = -3178.17562676 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
free energy TOTEN = -3186.10670204 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
free energy TOTEN = -3186.72054089 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
free energy TOTEN = -3186.74476427 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
free energy TOTEN = -3186.74756620 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
free energy TOTEN = -3186.74778057 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
free energy TOTEN = -3186.74779303 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
free energy TOTEN = -3186.74778862 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
free energy TOTEN = -3186.74779204 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.31798230
---------------------------------------------------
free energy TOTEN = -20.31798230 eV
energy without entropy = -20.31798230
----------------------------------------- Iteration 1( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57775707
---------------------------------------------------
free energy TOTEN = -21.57775707 eV
energy without entropy = -21.57775707
----------------------------------------- Iteration 1( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.59218378
---------------------------------------------------
free energy TOTEN = -21.59218378 eV
energy without entropy = -21.59218378
----------------------------------------- Iteration 1( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.59310451
---------------------------------------------------
free energy TOTEN = -21.59310451 eV
energy without entropy = -21.59310451
----------------------------------------- Iteration 1( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.59315546
---------------------------------------------------
free energy TOTEN = -21.59315546 eV
energy without entropy = -21.59315546
----------------------------------------- Iteration 1( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.59316040
---------------------------------------------------
free energy TOTEN = -21.59316040 eV
energy without entropy = -21.59316040
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 43.187 -1.816 -2.815
dielectric tensor component 1 : 3.356 -0.099 -0.154
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.88406540
---------------------------------------------------
free energy TOTEN = -20.88406540 eV
energy without entropy = -20.88406540
----------------------------------------- Iteration 2( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.37291915
---------------------------------------------------
free energy TOTEN = -22.37291915 eV
energy without entropy = -22.37291915
----------------------------------------- Iteration 2( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.38692786
---------------------------------------------------
free energy TOTEN = -22.38692786 eV
energy without entropy = -22.38692786
----------------------------------------- Iteration 2( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.38786901
---------------------------------------------------
free energy TOTEN = -22.38786901 eV
energy without entropy = -22.38786901
----------------------------------------- Iteration 2( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.38792031
---------------------------------------------------
free energy TOTEN = -22.38792031 eV
energy without entropy = -22.38792031
----------------------------------------- Iteration 2( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.38792552
---------------------------------------------------
free energy TOTEN = -22.38792552 eV
energy without entropy = -22.38792552
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -1.816 44.776 4.486
dielectric tensor component 2 : -0.099 3.442 0.245
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.84474398
---------------------------------------------------
free energy TOTEN = -21.84474398 eV
energy without entropy = -21.84474398
----------------------------------------- Iteration 3( 2) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.39932648
---------------------------------------------------
free energy TOTEN = -26.39932648 eV
energy without entropy = -26.39932648
----------------------------------------- Iteration 3( 3) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.41681616
---------------------------------------------------
free energy TOTEN = -26.41681616 eV
energy without entropy = -26.41681616
----------------------------------------- Iteration 3( 4) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.41802756
---------------------------------------------------
free energy TOTEN = -26.41802756 eV
energy without entropy = -26.41802756
----------------------------------------- Iteration 3( 5) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.41809742
---------------------------------------------------
free energy TOTEN = -26.41809742 eV
energy without entropy = -26.41809742
----------------------------------------- Iteration 3( 6) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.41810455
---------------------------------------------------
free energy TOTEN = -26.41810455 eV
energy without entropy = -26.41810455
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -2.815 4.486 52.837
dielectric tensor component 3 : -0.154 0.245 3.882
--------------------------------------------------------------------------------------------------------
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
3.355550 -0.099042 -0.153528
-0.099043 3.442246 0.244659
-0.153529 0.244658 3.881894
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 1( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.31798230
---------------------------------------------------
free energy TOTEN = -20.31798230 eV
energy without entropy = -20.31798230
----------------------------------------- Iteration 1( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.11391E+01 rms(broyden)= 0.11358E+01
rms(prec ) = 0.15168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57775707
---------------------------------------------------
free energy TOTEN = -21.57775707 eV
energy without entropy = -21.57775707
----------------------------------------- Iteration 1( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.52317E+00 rms(broyden)= 0.52188E+00
rms(prec ) = 0.64039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
0.8061
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.80213230
-V(xc)+E(xc) XCENC = 2.13547695
PAW double counting = 3.75009791 -3.77006155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.94282206
---------------------------------------------------
free energy TOTEN = -13.62944105 eV
energy without entropy = -13.62944105
----------------------------------------- Iteration 1( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.24359E+00 rms(broyden)= 0.24343E+00
rms(prec ) = 0.33766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
0.8345 1.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.19202178
-V(xc)+E(xc) XCENC = 3.12049842
PAW double counting = 4.00425217 -4.01510057
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.09941648
---------------------------------------------------
free energy TOTEN = -12.18178824 eV
energy without entropy = -12.18178824
----------------------------------------- Iteration 1( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.11139E+00 rms(broyden)= 0.11114E+00
rms(prec ) = 0.16180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.7731 1.0775 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.27471321
-V(xc)+E(xc) XCENC = 5.31345143
PAW double counting = 4.73545394 -4.74825084
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.03771214
---------------------------------------------------
free energy TOTEN = -10.01177082 eV
energy without entropy = -10.01177082
----------------------------------------- Iteration 1( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.76890E-01 rms(broyden)= 0.76633E-01
rms(prec ) = 0.10645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
1.6405 1.5121 0.7419 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.74094352
-V(xc)+E(xc) XCENC = 6.38869497
PAW double counting = 4.28261278 -4.29444160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.72218572
---------------------------------------------------
free energy TOTEN = -9.08626308 eV
energy without entropy = -9.08626308
----------------------------------------- Iteration 1( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.44489E-01 rms(broyden)= 0.44358E-01
rms(prec ) = 0.65379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
2.2673 2.2673 0.9600 0.7956 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.87009110
-V(xc)+E(xc) XCENC = 6.72091889
PAW double counting = 3.78817671 -3.79934775
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.64535738
---------------------------------------------------
free energy TOTEN = -8.80570064 eV
energy without entropy = -8.80570064
----------------------------------------- Iteration 1( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.13812E-01 rms(broyden)= 0.13773E-01
rms(prec ) = 0.23985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.4739 2.4739 1.0526 1.0526 0.7856 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.01134708
-V(xc)+E(xc) XCENC = 7.14896277
PAW double counting = 2.94767572 -2.95770565
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57518880
---------------------------------------------------
free energy TOTEN = -8.44760304 eV
energy without entropy = -8.44760304
----------------------------------------- Iteration 1( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.81164E-02 rms(broyden)= 0.81010E-02
rms(prec ) = 0.13236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
3.1876 2.3431 1.6225 1.0174 0.8003 0.8003 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05471667
-V(xc)+E(xc) XCENC = 7.23469299
PAW double counting = 2.80989005 -2.81985338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54410020
---------------------------------------------------
free energy TOTEN = -8.37408721 eV
energy without entropy = -8.37408721
----------------------------------------- Iteration 1( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.41421E-02 rms(broyden)= 0.41340E-02
rms(prec ) = 0.67798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
3.6143 2.4836 1.8817 1.1991 0.5096 0.9818 0.7966 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.06114450
-V(xc)+E(xc) XCENC = 7.22054670
PAW double counting = 2.78064976 -2.79062538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.53143647
---------------------------------------------------
free energy TOTEN = -8.38200989 eV
energy without entropy = -8.38200989
----------------------------------------- Iteration 1( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.19855E-02 rms(broyden)= 0.19811E-02
rms(prec ) = 0.32751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
4.1080 2.7077 2.1197 1.4506 0.5096 0.9761 0.9761 0.7904 0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05920905
-V(xc)+E(xc) XCENC = 7.19336211
PAW double counting = 2.80765247 -2.81767138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52561952
---------------------------------------------------
free energy TOTEN = -8.40148537 eV
energy without entropy = -8.40148537
----------------------------------------- Iteration 1( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.96246E-03 rms(broyden)= 0.96006E-03
rms(prec ) = 0.15451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
4.5157 2.8596 2.2481 1.6404 1.2675 0.5096 0.9701 0.9314 0.7971 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05874563
-V(xc)+E(xc) XCENC = 7.18022655
PAW double counting = 2.83014097 -2.84018633
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52143887
---------------------------------------------------
free energy TOTEN = -8.41000330 eV
energy without entropy = -8.41000330
----------------------------------------- Iteration 1( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.43682E-03 rms(broyden)= 0.43581E-03
rms(prec ) = 0.70397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
4.8344 3.1096 2.3577 1.9728 1.3514 0.5096 1.0036 1.0036 0.8729 0.8019
0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05729827
-V(xc)+E(xc) XCENC = 7.17243388
PAW double counting = 2.83749102 -2.84753688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51867071
---------------------------------------------------
free energy TOTEN = -8.41358095 eV
energy without entropy = -8.41358095
----------------------------------------- Iteration 1( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.22089E-03 rms(broyden)= 0.22045E-03
rms(prec ) = 0.34483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.0064 3.3624 2.4860 2.1500 1.4941 1.2505 0.5096 0.9925 0.9925 0.8122
0.8122 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05679737
-V(xc)+E(xc) XCENC = 7.16979267
PAW double counting = 2.83687933 -2.84692204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51479977
---------------------------------------------------
free energy TOTEN = -8.41184718 eV
energy without entropy = -8.41184718
----------------------------------------- Iteration 1( 15) ---------------------------------------
Broyden mixing:
rms(total) = 0.10396E-03 rms(broyden)= 0.10378E-03
rms(prec ) = 0.16375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
5.1811 3.5578 2.6765 2.2149 1.7350 1.2852 0.5096 1.0173 1.0173 0.9037
0.8012 0.7521 0.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05686801
-V(xc)+E(xc) XCENC = 7.16962163
PAW double counting = 2.83447135 -2.84451221
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50992248
---------------------------------------------------
free energy TOTEN = -8.40720972 eV
energy without entropy = -8.40720972
----------------------------------------- Iteration 1( 16) ---------------------------------------
Broyden mixing:
rms(total) = 0.52395E-04 rms(broyden)= 0.52291E-04
rms(prec ) = 0.86216E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
5.2194 3.7001 2.8174 2.2697 1.9357 1.3591 1.2621 0.5096 1.0066 1.0066
0.8858 0.8019 0.7315 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05693913
-V(xc)+E(xc) XCENC = 7.16985282
PAW double counting = 2.83347106 -2.84351180
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50448014
---------------------------------------------------
free energy TOTEN = -8.40160719 eV
energy without entropy = -8.40160719
----------------------------------------- Iteration 1( 17) ---------------------------------------
Broyden mixing:
rms(total) = 0.28346E-04 rms(broyden)= 0.28305E-04
rms(prec ) = 0.44906E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
5.2758 3.9307 2.9779 2.4118 2.0988 1.6447 1.2072 0.5096 1.1206 0.9854
0.9549 0.8393 0.8022 0.7235 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700582
-V(xc)+E(xc) XCENC = 7.17020067
PAW double counting = 2.83323626 -2.84327708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50396620
---------------------------------------------------
free energy TOTEN = -8.40081217 eV
energy without entropy = -8.40081217
----------------------------------------- Iteration 1( 18) ---------------------------------------
Broyden mixing:
rms(total) = 0.14344E-04 rms(broyden)= 0.14314E-04
rms(prec ) = 0.22768E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
5.3390 4.1096 3.1296 2.5452 2.1684 1.7759 1.2503 1.2503 0.5096 0.9923
0.9923 0.9087 0.7980 0.7771 0.7162 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701694
-V(xc)+E(xc) XCENC = 7.17038396
PAW double counting = 2.83333700 -2.84337848
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50839737
---------------------------------------------------
free energy TOTEN = -8.40507184 eV
energy without entropy = -8.40507184
----------------------------------------- Iteration 1( 19) ---------------------------------------
Broyden mixing:
rms(total) = 0.88659E-05 rms(broyden)= 0.88519E-05
rms(prec ) = 0.13331E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
5.3747 4.2564 3.2808 2.6394 2.2480 1.9213 1.5136 1.2099 0.5096 1.0606
1.0176 0.9610 0.8643 0.8005 0.7291 0.6737 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701275
-V(xc)+E(xc) XCENC = 7.17043033
PAW double counting = 2.83343933 -2.84348101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50795734
---------------------------------------------------
free energy TOTEN = -8.40458144 eV
energy without entropy = -8.40458144
----------------------------------------- Iteration 1( 20) ---------------------------------------
Broyden mixing:
rms(total) = 0.65938E-05 rms(broyden)= 0.65812E-05
rms(prec ) = 0.87003E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
5.3868 4.4109 3.4133 2.7481 2.3257 2.0431 1.6620 1.2051 1.2051 0.9791
0.9791 0.9099 0.5096 0.7959 0.7959 0.7196 0.6230 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701236
-V(xc)+E(xc) XCENC = 7.17043749
PAW double counting = 2.83350290 -2.84354418
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51008295
---------------------------------------------------
free energy TOTEN = -8.40669911 eV
energy without entropy = -8.40669911
----------------------------------------- Iteration 1( 21) ---------------------------------------
Broyden mixing:
rms(total) = 0.44924E-05 rms(broyden)= 0.44790E-05
rms(prec ) = 0.56248E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
5.4109 4.6009 3.5375 2.8861 2.4086 2.1606 1.7623 1.3227 1.2232 1.0158
1.0158 0.5096 0.9582 0.8617 0.8016 0.7354 0.7010 0.6017 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701135
-V(xc)+E(xc) XCENC = 7.17042369
PAW double counting = 2.83351077 -2.84355211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51638192
---------------------------------------------------
free energy TOTEN = -8.41301092 eV
energy without entropy = -8.41301092
----------------------------------------- Iteration 1( 22) ---------------------------------------
Broyden mixing:
rms(total) = 0.43376E-05 rms(broyden)= 0.43255E-05
rms(prec ) = 0.47797E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
5.4339 4.7169 3.6306 2.9661 2.4572 2.2154 1.8176 1.4329 1.1940 1.0901
0.9876 0.9876 0.5096 0.8697 0.8030 0.7481 0.7123 0.6442 0.5667 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701046
-V(xc)+E(xc) XCENC = 7.17041157
PAW double counting = 2.83350578 -2.84354709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51630519
---------------------------------------------------
free energy TOTEN = -8.41294539 eV
energy without entropy = -8.41294539
----------------------------------------- Iteration 1( 23) ---------------------------------------
Broyden mixing:
rms(total) = 0.34270E-05 rms(broyden)= 0.34096E-05
rms(prec ) = 0.37346E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
5.4538 4.7461 3.7003 2.9757 2.5228 2.2154 1.8571 1.5236 1.2287 1.1170
1.0021 1.0021 0.5096 0.8874 0.8440 0.7969 0.7332 0.7052 0.6062 0.4645
0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701025
-V(xc)+E(xc) XCENC = 7.17040741
PAW double counting = 2.83349557 -2.84353688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51772429
---------------------------------------------------
free energy TOTEN = -8.41436844 eV
energy without entropy = -8.41436844
----------------------------------------- Iteration 1( 24) ---------------------------------------
Broyden mixing:
rms(total) = 0.38508E-05 rms(broyden)= 0.38364E-05
rms(prec ) = 0.40502E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
5.4646 4.7749 3.7474 2.9420 2.5724 2.2150 1.8815 1.5250 1.2486 1.0755
1.0508 1.0508 0.9207 0.9207 0.5096 0.8458 0.8045 0.7286 0.6807 0.6012
0.4434 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701032
-V(xc)+E(xc) XCENC = 7.17040634
PAW double counting = 2.83349161 -2.84353308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51715643
---------------------------------------------------
free energy TOTEN = -8.41380189 eV
energy without entropy = -8.41380189
----------------------------------------- Iteration 1( 25) ---------------------------------------
Broyden mixing:
rms(total) = 0.26862E-05 rms(broyden)= 0.26712E-05
rms(prec ) = 0.28290E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
5.4859 4.8888 3.7985 3.0885 2.5588 2.2969 1.9093 1.6368 1.2451 1.2062
1.0176 1.0176 0.8971 0.8971 0.8278 0.8003 0.7232 0.5096 0.6400 0.5678
0.5678 0.4480 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701062
-V(xc)+E(xc) XCENC = 7.17040701
PAW double counting = 2.83348752 -2.84352850
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51753323
---------------------------------------------------
free energy TOTEN = -8.41417782 eV
energy without entropy = -8.41417782
----------------------------------------- Iteration 1( 26) ---------------------------------------
Broyden mixing:
rms(total) = 0.35630E-05 rms(broyden)= 0.35509E-05
rms(prec ) = 0.36878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
5.4997 4.9001 3.7987 3.0888 2.5484 2.3031 1.9046 1.6443 1.2226 1.2226
0.9340 0.9340 1.0033 1.0033 0.9091 0.5096 0.8282 0.7998 0.7259 0.6699
0.5841 0.4151 0.2097 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701013
-V(xc)+E(xc) XCENC = 7.17040442
PAW double counting = 2.83348850 -2.84352974
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51707276
---------------------------------------------------
free energy TOTEN = -8.41371972 eV
energy without entropy = -8.41371972
----------------------------------------- Iteration 1( 27) ---------------------------------------
Broyden mixing:
rms(total) = 0.23164E-05 rms(broyden)= 0.23004E-05
rms(prec ) = 0.24120E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
5.5063 4.9307 3.8109 3.1056 2.4990 2.3280 1.8893 1.6433 1.0255 1.0255
1.2368 1.1581 1.0198 1.0198 0.9080 0.8341 0.8000 0.5096 0.7268 0.6754
0.5846 0.4113 0.4113 0.1774 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05701009
-V(xc)+E(xc) XCENC = 7.17040445
PAW double counting = 2.83348747 -2.84352837
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51774998
---------------------------------------------------
free energy TOTEN = -8.41439652 eV
energy without entropy = -8.41439652
----------------------------------------- Iteration 1( 28) ---------------------------------------
Broyden mixing:
rms(total) = 0.33210E-05 rms(broyden)= 0.33101E-05
rms(prec ) = 0.34265E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
5.5249 4.9571 3.8305 3.1379 2.4770 2.3614 1.8955 1.6522 1.1543 1.1543
1.2832 1.0816 1.0444 1.0444 0.9067 0.8347 0.7995 0.7258 0.6708 0.5096
0.5809 0.4624 0.4228 0.4228 0.1578 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700985
-V(xc)+E(xc) XCENC = 7.17040370
PAW double counting = 2.83348883 -2.84352982
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51619927
---------------------------------------------------
free energy TOTEN = -8.41284641 eV
energy without entropy = -8.41284641
----------------------------------------- Iteration 1( 29) ---------------------------------------
Broyden mixing:
rms(total) = 0.20002E-05 rms(broyden)= 0.19841E-05
rms(prec ) = 0.20520E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
5.5357 5.0370 3.9037 3.2379 2.5257 2.5257 2.0012 1.7334 1.3973 1.3973
1.2739 1.1085 1.0170 1.0170 0.8328 0.8328 0.7564 0.7564 0.7226 0.5096
0.5929 0.5929 0.5681 0.3826 0.1475 0.2356 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700965
-V(xc)+E(xc) XCENC = 7.17040298
PAW double counting = 2.83348816 -2.84352896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51887888
---------------------------------------------------
free energy TOTEN = -8.41552635 eV
energy without entropy = -8.41552635
----------------------------------------- Iteration 1( 30) ---------------------------------------
Broyden mixing:
rms(total) = 0.30158E-05 rms(broyden)= 0.30053E-05
rms(prec ) = 0.30854E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
5.5241 5.0957 3.9650 3.3860 2.6581 2.6581 2.0809 1.8687 1.5691 1.2745
1.1800 1.0504 0.9665 0.9665 0.8927 0.8927 0.8371 0.8037 0.7258 0.6556
0.5096 0.5357 0.5334 0.5334 0.1460 0.3095 0.2583 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700966
-V(xc)+E(xc) XCENC = 7.17040293
PAW double counting = 2.83348691 -2.84352832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51631073
---------------------------------------------------
free energy TOTEN = -8.41295887 eV
energy without entropy = -8.41295887
----------------------------------------- Iteration 1( 31) ---------------------------------------
Broyden mixing:
rms(total) = 0.18707E-05 rms(broyden)= 0.18550E-05
rms(prec ) = 0.19176E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
5.4957 5.1515 3.9367 3.4167 2.6420 2.6420 2.0446 1.8333 1.5091 1.5091
1.1850 1.1850 0.9596 0.9596 0.9024 0.8417 0.8417 0.7976 0.7621 0.7200
0.5096 0.6469 0.5632 0.4420 0.4420 0.1434 0.2192 0.2483 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700971
-V(xc)+E(xc) XCENC = 7.17040300
PAW double counting = 2.83348659 -2.84352779
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51770203
---------------------------------------------------
free energy TOTEN = -8.41434994 eV
energy without entropy = -8.41434994
----------------------------------------- Iteration 1( 32) ---------------------------------------
Broyden mixing:
rms(total) = 0.27708E-05 rms(broyden)= 0.27604E-05
rms(prec ) = 0.28355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
5.4855 5.1705 3.9544 3.4186 2.6697 2.6697 2.0870 1.8354 1.5667 1.5667
1.2017 1.2017 0.9706 0.9706 0.9829 0.7969 0.7969 0.8181 0.8181 0.7388
0.7097 0.5096 0.6141 0.4643 0.4085 0.4085 0.1409 0.1829 0.2390 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700961
-V(xc)+E(xc) XCENC = 7.17040267
PAW double counting = 2.83348711 -2.84352811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51763076
---------------------------------------------------
free energy TOTEN = -8.41427871 eV
energy without entropy = -8.41427871
----------------------------------------- Iteration 1( 33) ---------------------------------------
Broyden mixing:
rms(total) = 0.16548E-05 rms(broyden)= 0.16395E-05
rms(prec ) = 0.16822E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
5.4742 5.2180 3.9430 3.5590 2.7521 2.7521 2.0616 2.0616 1.6994 1.4954
1.1654 1.1654 0.9569 0.9569 0.9750 0.9399 0.9399 0.7981 0.7821 0.7200
0.5096 0.6266 0.5841 0.5841 0.4684 0.3809 0.1376 0.1684 0.2267 0.2267
0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700966
-V(xc)+E(xc) XCENC = 7.17040285
PAW double counting = 2.83348653 -2.84352772
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51682199
---------------------------------------------------
free energy TOTEN = -8.41346999 eV
energy without entropy = -8.41346999
----------------------------------------- Iteration 1( 34) ---------------------------------------
Broyden mixing:
rms(total) = 0.25594E-05 rms(broyden)= 0.25492E-05
rms(prec ) = 0.26102E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
5.4977 5.2380 3.9685 3.5449 2.7520 2.7520 2.0609 2.0609 1.6849 1.6291
1.2072 1.1603 0.9819 0.9401 0.9401 0.8819 0.8819 0.8032 0.8032 0.7234
0.6330 0.5096 0.5825 0.5825 0.5294 0.4232 0.3343 0.1307 0.1535 0.1683
0.2365 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040268
PAW double counting = 2.83348599 -2.84352741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51754036
---------------------------------------------------
free energy TOTEN = -8.41418870 eV
energy without entropy = -8.41418870
----------------------------------------- Iteration 1( 35) ---------------------------------------
Broyden mixing:
rms(total) = 0.15576E-05 rms(broyden)= 0.15421E-05
rms(prec ) = 0.15846E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
5.4921 5.2226 3.9954 3.5557 2.7608 2.7608 2.0721 2.0721 1.7675 1.5870
1.1869 1.1869 0.9547 0.9410 0.9410 0.9030 0.9030 0.8195 0.7964 0.7234
0.6444 0.5896 0.5096 0.5374 0.5374 0.4920 0.1025 0.1404 0.1737 0.1737
0.3386 0.2400 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700955
-V(xc)+E(xc) XCENC = 7.17040257
PAW double counting = 2.83348572 -2.84352698
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51778046
---------------------------------------------------
free energy TOTEN = -8.41442870 eV
energy without entropy = -8.41442870
----------------------------------------- Iteration 1( 36) ---------------------------------------
Broyden mixing:
rms(total) = 0.23903E-05 rms(broyden)= 0.23807E-05
rms(prec ) = 0.24361E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
5.4945 5.2102 3.9885 3.5629 2.7659 2.7659 2.0779 2.0779 1.7718 1.5798
1.1863 1.1863 0.9103 0.9103 0.9569 0.9410 0.9410 0.8194 0.7952 0.7230
0.6355 0.5093 0.5093 0.5723 0.5096 0.5053 0.0643 0.3295 0.3295 0.2336
0.2166 0.1298 0.1452 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700961
-V(xc)+E(xc) XCENC = 7.17040278
PAW double counting = 2.83348633 -2.84352780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51633922
---------------------------------------------------
free energy TOTEN = -8.41298752 eV
energy without entropy = -8.41298752
----------------------------------------- Iteration 1( 37) ---------------------------------------
Broyden mixing:
rms(total) = 0.13851E-05 rms(broyden)= 0.13698E-05
rms(prec ) = 0.14076E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
5.4945 5.2098 3.9887 3.5614 2.7655 2.7655 2.0771 2.0771 1.7727 1.5794
1.1864 1.1864 0.9569 0.9412 0.9412 0.9099 0.9099 0.8193 0.7951 0.7230
0.6351 0.5113 0.5113 0.5712 0.5096 0.5055 0.0065 0.0637 0.3291 0.3291
0.2324 0.2178 0.1291 0.1439 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700962
-V(xc)+E(xc) XCENC = 7.17040281
PAW double counting = 2.83348577 -2.84352724
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51848843
---------------------------------------------------
free energy TOTEN = -8.41513672 eV
energy without entropy = -8.41513672
----------------------------------------- Iteration 1( 38) ---------------------------------------
Broyden mixing:
rms(total) = 0.22397E-05 rms(broyden)= 0.22308E-05
rms(prec ) = 0.22848E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
5.4907 5.2094 4.0010 3.5432 2.7586 2.7586 2.0534 2.0534 1.7815 1.5974
1.1881 1.1881 0.9532 0.9532 0.9474 0.9113 0.9113 0.2620 0.8154 0.7957
0.7230 0.6427 0.5144 0.5144 0.5929 0.5096 0.4974 0.3625 0.3625 0.0420
0.0796 0.2316 0.2316 0.1300 0.1481 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040272
PAW double counting = 2.83348586 -2.84352705
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51668479
---------------------------------------------------
free energy TOTEN = -8.41333284 eV
energy without entropy = -8.41333284
----------------------------------------- Iteration 1( 39) ---------------------------------------
Broyden mixing:
rms(total) = 0.12684E-05 rms(broyden)= 0.12537E-05
rms(prec ) = 0.12953E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
5.4889 5.2241 4.0199 3.5514 2.7587 2.7587 2.0249 2.0249 1.7907 1.6034
1.1867 1.1867 0.3858 0.9194 0.9194 0.9588 0.9588 0.9222 0.8190 0.7889
0.7224 0.5096 0.6220 0.5910 0.5372 0.4928 0.4928 0.3854 0.3854 0.0064
0.0471 0.0861 0.1345 0.1564 0.1969 0.2204 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040272
PAW double counting = 2.83348555 -2.84352684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51723198
---------------------------------------------------
free energy TOTEN = -8.41388013 eV
energy without entropy = -8.41388013
----------------------------------------- Iteration 1( 40) ---------------------------------------
Broyden mixing:
rms(total) = 0.21128E-05 rms(broyden)= 0.21038E-05
rms(prec ) = 0.21549E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
5.4827 5.2359 4.0133 3.5727 2.7746 2.7746 2.0369 2.0369 1.7688 1.6057
1.1860 1.1860 0.3832 0.9322 0.9322 0.9621 0.9621 0.9104 0.8153 0.7825
0.7203 0.5096 0.6018 0.5619 0.5619 0.5287 0.5287 0.3633 0.3633 0.0035
0.0110 0.0493 0.0923 0.1341 0.1547 0.2109 0.2109 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040272
PAW double counting = 2.83348594 -2.84352700
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51792467
---------------------------------------------------
free energy TOTEN = -8.41457259 eV
energy without entropy = -8.41457259
----------------------------------------- Iteration 1( 41) ---------------------------------------
Broyden mixing:
rms(total) = 0.11308E-05 rms(broyden)= 0.11161E-05
rms(prec ) = 0.11468E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
5.5013 5.2411 4.0133 3.5816 2.7661 2.7661 2.0607 2.0607 1.8036 1.5504
1.1839 1.1839 0.9101 0.9101 0.9695 0.9695 0.9370 0.3294 0.8099 0.7840
0.7186 0.6998 0.6270 0.5735 0.5735 0.5096 0.4972 0.0319 0.3477 0.3477
0.0049 0.0339 0.0705 0.2428 0.2125 0.2125 0.1493 0.1286 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700958
-V(xc)+E(xc) XCENC = 7.17040270
PAW double counting = 2.83348620 -2.84352740
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51681003
---------------------------------------------------
free energy TOTEN = -8.41345812 eV
energy without entropy = -8.41345812
----------------------------------------- Iteration 1( 42) ---------------------------------------
Broyden mixing:
rms(total) = 0.20066E-05 rms(broyden)= 0.19988E-05
rms(prec ) = 0.20509E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
5.4972 5.2478 4.0286 3.5779 2.7750 2.7750 2.0536 2.0536 1.8052 1.5445
1.1899 1.1899 0.9862 0.9862 0.9661 0.8533 0.8533 0.2594 0.8142 0.7918
0.7159 0.7159 0.6305 0.5710 0.5710 0.5096 0.4967 0.0389 0.0389 0.3319
0.3319 0.0049 0.0367 0.0735 0.2226 0.2226 0.2431 0.1497 0.1497 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040271
PAW double counting = 2.83348576 -2.84352707
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51737482
---------------------------------------------------
free energy TOTEN = -8.41402300 eV
energy without entropy = -8.41402300
----------------------------------------- Iteration 1( 43) ---------------------------------------
Broyden mixing:
rms(total) = 0.11005E-05 rms(broyden)= 0.10864E-05
rms(prec ) = 0.11308E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
5.4928 5.2538 4.0202 3.5844 2.7752 2.7752 2.0679 2.0679 1.7723 1.5514
1.2235 1.1540 0.9991 0.9876 0.9876 0.8341 0.8341 0.8157 0.8035 0.2592
0.7234 0.7085 0.6280 0.5677 0.5677 0.5096 0.4965 0.0481 0.0481 0.0297
0.3282 0.3282 0.0049 0.0373 0.2359 0.2359 0.2460 0.0751 0.1529 0.1529
0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700960
-V(xc)+E(xc) XCENC = 7.17040274
PAW double counting = 2.83348573 -2.84352768
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51802579
---------------------------------------------------
free energy TOTEN = -8.41467460 eV
energy without entropy = -8.41467460
----------------------------------------- Iteration 1( 44) ---------------------------------------
Broyden mixing:
rms(total) = 0.18417E-05 rms(broyden)= 0.18342E-05
rms(prec ) = 0.18801E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
5.4994 5.2498 4.0248 3.5828 2.7783 2.7783 2.0746 2.0746 1.7676 1.5493
1.2260 1.1485 1.0040 0.9815 0.9815 0.8519 0.8519 0.8090 0.8060 0.2226
0.7249 0.7044 0.6264 0.5096 0.5705 0.5705 0.4924 0.0675 0.0675 0.0334
0.3169 0.3169 0.0068 0.0049 0.0377 0.0762 0.2475 0.2475 0.1374 0.1602
0.1602 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040272
PAW double counting = 2.83348575 -2.84352737
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51636772
---------------------------------------------------
free energy TOTEN = -8.41301620 eV
energy without entropy = -8.41301620
----------------------------------------- Iteration 1( 45) ---------------------------------------
Broyden mixing:
rms(total) = 0.94486E-06 rms(broyden)= 0.93222E-06
rms(prec ) = 0.96153E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
5.5091 5.2393 4.0188 3.5984 2.7820 2.7820 2.0865 2.0865 1.7717 1.5430
1.1891 1.1891 0.9923 0.9736 0.9736 0.8693 0.8693 0.8016 0.8016 0.7226
0.7032 0.5850 0.5850 0.6203 0.5096 0.2465 0.4929 0.3465 0.3465 0.0844
0.0844 0.0376 0.0376 0.0114 0.0049 0.0380 0.0769 0.2454 0.2454 0.1367
0.1644 0.1644 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.05700959
-V(xc)+E(xc) XCENC = 7.17040273
PAW double counting = 2.83348626 -2.84352722
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51810069
---------------------------------------------------
free energy TOTEN = -8.41474851 eV
energy without entropy = -8.41474851
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 28.430 -1.527 -2.675
dielectric tensor component 1 : 2.551 -0.083 -0.146
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-3.61334 -5.11952 -4.16385 ( -0.34909 -0.03236 -0.07683)
-5.11955 -2.88140 0.44211 ( -0.03236 -0.44781 0.03285)
-4.16353 0.44212 2.42497 ( -0.07683 0.03285 -0.39508)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.01745 -0.02472 -0.02011
-0.02472 -0.01392 0.00214
-0.02011 0.00214 0.01171
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.72897 -0.10489 0.15195 ( -0.62662 6.00000)
6.91212 12.64202 2.47850 -0.93038 0.44341 0.27549 ( -0.62898 6.00000)
3.30114 13.37095 6.54526 -1.04455 -0.19987 1.05682 ( -0.64762 6.00000)
1.58211 14.48371 12.77615 -1.39036 -0.19931 0.81847 ( -0.62846 6.00000)
5.66537 1.17627 10.96933 -1.25843 -0.45913 0.15240 ( -0.62683 6.00000)
5.21834 4.06796 1.48534 -0.53720 0.19545 0.19406 ( -0.64931 6.00000)
3.10052 6.07421 7.38022 -1.87519 1.02097 0.14444 ( -0.63549 6.00000)
7.00621 4.35706 5.61532 -0.95294 0.11707 0.33747 ( -0.62538 6.00000)
7.95648 3.23705 10.79214 -1.19154 0.46422 -1.65334 ( -0.65006 6.00000)
10.46410 4.64492 1.65089 -1.23609 0.26123 -0.80833 ( -0.62874 6.00000)
7.14046 7.15171 14.59836 -0.95821 0.41013 -0.12670 ( -0.62702 6.00000)
7.56563 8.55524 5.89892 -0.63674 -0.13684 -0.72933 ( -0.64864 6.00000)
7.08709 11.41785 5.56091 -1.09177 -0.36413 -0.31462 ( -0.62720 6.00000)
7.87589 14.15857 9.20561 -0.82940 0.11975 0.51555 ( -0.62649 6.00000)
12.55273 0.37948 6.64386 -3.11310 -1.11865 0.98751 ( -0.64874 6.00000)
2.68650 0.52679 2.77040 -1.10110 -0.30258 0.43782 ( -0.62831 6.00000)
0.46815 11.32224 4.06449 -0.73658 -0.38552 0.19198 ( -0.62677 6.00000)
4.82497 10.05974 14.58369 -1.34938 0.07221 1.74670 ( -0.64579 6.00000)
3.88877 7.78641 10.68470 -1.64406 0.56030 -0.18195 ( -0.62997 6.00000)
0.24402 8.81852 8.03446 -0.95483 0.06838 -0.51831 ( -0.62682 6.00000)
12.14378 9.39982 0.59570 -0.53719 0.52353 0.06927 ( -0.62744 6.00000)
9.96516 0.75406 1.54958 -2.36658 0.92868 0.19136 ( -0.63429 6.00000)
14.38940 14.31921 1.27489 -1.48169 -0.06205 -0.04868 ( -0.63012 6.00000)
14.08625 5.15619 4.15751 -0.57466 0.11156 -0.13457 ( -0.65012 6.00000)
3.26092 6.85370 0.04397 -1.18025 -0.09664 -0.47695 ( -0.62584 6.00000)
1.46944 5.54052 10.95839 -0.82317 0.11843 0.23982 ( -0.62837 6.00000)
11.87646 7.09844 13.40931 -1.45467 1.03446 -0.34963 ( -0.64622 6.00000)
9.80663 13.22778 12.20053 -1.29609 0.56082 -0.02420 ( -0.62691 6.00000)
14.26176 12.03870 12.26813 -2.81188 0.67767 0.21978 ( -0.64991 6.00000)
13.56389 3.49200 11.05340 -0.34425 0.00644 -0.20402 ( -0.64813 6.00000)
6.94073 1.39539 3.23779 1.17397 -0.15525 -0.76495 ( -0.08541 4.00000)
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13.63994 9.08419 12.96413 0.03744 -0.01677 -0.06333 ( -0.02118 1.00000)
13.09780 7.43104 0.72829 0.13094 -0.04031 -0.03158 ( -0.02080 1.00000)
0.51208 7.18301 1.32213 0.12068 -0.01119 -0.00644 ( -0.02110 1.00000)
11.71525 2.00915 9.73547 0.09917 0.00725 -0.07299 ( -0.02125 1.00000)
11.07275 14.34952 10.27307 0.08568 -0.04681 -0.03035 ( -0.02136 1.00000)
14.00163 14.44519 13.44824 0.18786 0.01078 -0.08977 ( -0.02119 1.00000)
14.59555 2.11545 12.93824 0.10229 -0.10526 -0.09518 ( -0.02128 1.00000)
13.84873 5.21437 6.85150 0.04426 -0.00215 0.06776 ( -0.02137 1.00000)
14.77693 3.91491 8.78749 0.00674 0.07205 -0.00186 ( -0.02124 1.00000)
11.14427 4.59156 10.98905 0.11663 0.05399 0.03427 ( -0.02124 1.00000)
10.22398 5.91877 9.07192 -0.03605 0.10539 0.03598 ( -0.02139 1.00000)
11.57888 6.21367 7.00378 0.08670 0.02223 -0.05083 ( -0.02135 1.00000)
3.57138 6.03858 12.54076 0.35796 -0.16455 -0.05901 ( -0.01995 1.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.66487 0.00399 -0.01910
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 2( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.88406540
---------------------------------------------------
free energy TOTEN = -20.88406540 eV
energy without entropy = -20.88406540
----------------------------------------- Iteration 2( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.11769E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.15812E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.37291915
---------------------------------------------------
free energy TOTEN = -22.37291915 eV
energy without entropy = -22.37291915
----------------------------------------- Iteration 2( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.69637E+00 rms(broyden)= 0.69347E+00
rms(prec ) = 0.84750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.91267409
-V(xc)+E(xc) XCENC = 2.24131169
PAW double counting = 4.00941790 -4.03230076
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.78521605
---------------------------------------------------
free energy TOTEN = -14.47946130 eV
energy without entropy = -14.47946130
----------------------------------------- Iteration 2( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.33910E+00 rms(broyden)= 0.33726E+00
rms(prec ) = 0.45402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
1.0257 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.06560495
-V(xc)+E(xc) XCENC = 2.91301641
PAW double counting = 3.97159900 -3.98213099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.16409689
---------------------------------------------------
free energy TOTEN = -13.32721742 eV
energy without entropy = -13.32721742
----------------------------------------- Iteration 2( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.17756E+00 rms(broyden)= 0.17691E+00
rms(prec ) = 0.24935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
1.7213 0.9171 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.77659179
-V(xc)+E(xc) XCENC = 4.29982932
PAW double counting = 4.72208165 -4.73389389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.01099334
---------------------------------------------------
free energy TOTEN = -11.49956805 eV
energy without entropy = -11.49956805
----------------------------------------- Iteration 2( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.73996E-01 rms(broyden)= 0.73797E-01
rms(prec ) = 0.11381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
1.8411 1.3095 0.7403 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.58381224
-V(xc)+E(xc) XCENC = 6.06490616
PAW double counting = 4.94152801 -4.95346331
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.33102879
---------------------------------------------------
free energy TOTEN = -9.86187017 eV
energy without entropy = -9.86187017
----------------------------------------- Iteration 2( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.44132E-01 rms(broyden)= 0.44093E-01
rms(prec ) = 0.69533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
2.2083 2.2083 0.9498 0.7682 0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.86033839
-V(xc)+E(xc) XCENC = 6.74787511
PAW double counting = 4.35182132 -4.36266048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14541421
---------------------------------------------------
free energy TOTEN = -9.26871665 eV
energy without entropy = -9.26871665
----------------------------------------- Iteration 2( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.16228E-01 rms(broyden)= 0.16190E-01
rms(prec ) = 0.28925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.4815 2.4815 1.0409 1.0409 0.5187 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.01034902
-V(xc)+E(xc) XCENC = 7.16593412
PAW double counting = 3.44062945 -3.45042854
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05745432
---------------------------------------------------
free energy TOTEN = -8.91166830 eV
energy without entropy = -8.91166830
----------------------------------------- Iteration 2( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.97262E-02 rms(broyden)= 0.97086E-02
rms(prec ) = 0.15825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
3.2131 2.4057 1.6182 0.5186 0.9971 0.8329 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.06019770
-V(xc)+E(xc) XCENC = 7.26304102
PAW double counting = 3.22790785 -3.23753281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.00807719
---------------------------------------------------
free energy TOTEN = -8.81485882 eV
energy without entropy = -8.81485882
----------------------------------------- Iteration 2( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.48127E-02 rms(broyden)= 0.48035E-02
rms(prec ) = 0.77907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
3.8084 2.5134 1.9383 0.5187 1.0602 1.0602 0.7821 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07322080
-V(xc)+E(xc) XCENC = 7.24539821
PAW double counting = 3.18077261 -3.19038299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.97805364
---------------------------------------------------
free energy TOTEN = -8.81548661 eV
energy without entropy = -8.81548661
----------------------------------------- Iteration 2( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.23115E-02 rms(broyden)= 0.23064E-02
rms(prec ) = 0.37975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
4.2791 2.7419 2.1253 1.4760 0.5187 0.9680 0.9680 0.7588 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07471645
-V(xc)+E(xc) XCENC = 7.21541973
PAW double counting = 3.20952083 -3.21917082
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.94414637
---------------------------------------------------
free energy TOTEN = -8.81309308 eV
energy without entropy = -8.81309308
----------------------------------------- Iteration 2( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.10611E-02 rms(broyden)= 0.10586E-02
rms(prec ) = 0.17941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
4.6832 2.8953 2.2486 1.7025 0.5187 1.1966 0.9728 0.9438 0.7639 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07411163
-V(xc)+E(xc) XCENC = 7.19879710
PAW double counting = 3.23767445 -3.24734681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.91656743
---------------------------------------------------
free energy TOTEN = -8.80155433 eV
energy without entropy = -8.80155433
----------------------------------------- Iteration 2( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.51809E-03 rms(broyden)= 0.51696E-03
rms(prec ) = 0.88747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.9820 3.1345 2.3508 1.9863 1.3884 0.5187 0.9932 0.9932 0.8532 0.7650
0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07259562
-V(xc)+E(xc) XCENC = 7.19060507
PAW double counting = 3.24632931 -3.25599943
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88258595
---------------------------------------------------
free energy TOTEN = -8.77424662 eV
energy without entropy = -8.77424662
----------------------------------------- Iteration 2( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.27359E-03 rms(broyden)= 0.27309E-03
rms(prec ) = 0.46995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
5.1149 3.4012 2.4341 2.2061 1.5119 0.5187 1.2149 0.9811 0.9811 0.8139
0.7613 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07231790
-V(xc)+E(xc) XCENC = 7.18810649
PAW double counting = 3.24551854 -3.25518490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87891438
---------------------------------------------------
free energy TOTEN = -8.77279215 eV
energy without entropy = -8.77279215
----------------------------------------- Iteration 2( 15) ---------------------------------------
Broyden mixing:
rms(total) = 0.14003E-03 rms(broyden)= 0.13976E-03
rms(prec ) = 0.23420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
5.2929 3.6804 2.6889 2.2738 1.7610 1.3189 0.5187 1.0179 1.0179 0.8856
0.7742 0.7357 0.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07252676
-V(xc)+E(xc) XCENC = 7.18822396
PAW double counting = 3.24249216 -3.25215652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89930214
---------------------------------------------------
free energy TOTEN = -8.79326930 eV
energy without entropy = -8.79326930
----------------------------------------- Iteration 2( 16) ---------------------------------------
Broyden mixing:
rms(total) = 0.74254E-04 rms(broyden)= 0.74138E-04
rms(prec ) = 0.11958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
5.3654 3.9092 2.8797 2.3207 2.0022 1.4487 1.2535 0.5187 1.0066 1.0066
0.8832 0.7674 0.7272 0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07269465
-V(xc)+E(xc) XCENC = 7.18881760
PAW double counting = 3.24095718 -3.25062096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89811766
---------------------------------------------------
free energy TOTEN = -8.79165849 eV
energy without entropy = -8.79165849
----------------------------------------- Iteration 2( 17) ---------------------------------------
Broyden mixing:
rms(total) = 0.36765E-04 rms(broyden)= 0.36699E-04
rms(prec ) = 0.55759E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
5.4964 4.2940 3.1052 2.4941 2.1539 1.6847 1.2708 0.5187 1.0159 1.0159
0.9888 0.8707 0.7627 0.7223 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279136
-V(xc)+E(xc) XCENC = 7.18935522
PAW double counting = 3.24078944 -3.25045385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89426690
---------------------------------------------------
free energy TOTEN = -8.78736744 eV
energy without entropy = -8.78736744
----------------------------------------- Iteration 2( 18) ---------------------------------------
Broyden mixing:
rms(total) = 0.15511E-04 rms(broyden)= 0.15468E-04
rms(prec ) = 0.24033E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
5.5951 4.4775 3.2296 2.5788 2.2074 1.8001 1.3557 1.2094 0.5187 1.0048
1.0048 0.9206 0.8433 0.7610 0.7205 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07280526
-V(xc)+E(xc) XCENC = 7.18957622
PAW double counting = 3.24095783 -3.25062219
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89495426
---------------------------------------------------
free energy TOTEN = -8.78784766 eV
energy without entropy = -8.78784766
----------------------------------------- Iteration 2( 19) ---------------------------------------
Broyden mixing:
rms(total) = 0.81570E-05 rms(broyden)= 0.81452E-05
rms(prec ) = 0.12712E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
5.6411 4.5941 3.3687 2.6625 2.3112 1.9568 1.5890 1.2400 0.5187 1.0778
1.0009 1.0009 0.8791 0.7757 0.7484 0.7157 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279979
-V(xc)+E(xc) XCENC = 7.18960228
PAW double counting = 3.24110485 -3.25076940
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89346687
---------------------------------------------------
free energy TOTEN = -8.78632892 eV
energy without entropy = -8.78632892
----------------------------------------- Iteration 2( 20) ---------------------------------------
Broyden mixing:
rms(total) = 0.41152E-05 rms(broyden)= 0.41072E-05
rms(prec ) = 0.64400E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
5.6929 4.7213 3.5060 2.8110 2.4122 2.0948 1.7184 1.2972 1.2131 0.5187
0.9999 0.9999 0.9438 0.8665 0.7641 0.7267 0.6976 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279935
-V(xc)+E(xc) XCENC = 7.18959484
PAW double counting = 3.24117030 -3.25083476
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89427315
---------------------------------------------------
free energy TOTEN = -8.78714212 eV
energy without entropy = -8.78714212
----------------------------------------- Iteration 2( 21) ---------------------------------------
Broyden mixing:
rms(total) = 0.23283E-05 rms(broyden)= 0.23236E-05
rms(prec ) = 0.34862E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
5.7128 4.7995 3.5998 2.9531 2.3922 2.2220 1.7789 1.4498 1.2269 0.5187
1.0151 1.0151 0.9957 0.8834 0.8117 0.7594 0.7216 0.6697 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279954
-V(xc)+E(xc) XCENC = 7.18957766
PAW double counting = 3.24117277 -3.25083705
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89611503
---------------------------------------------------
free energy TOTEN = -8.78900119 eV
energy without entropy = -8.78900119
----------------------------------------- Iteration 2( 22) ---------------------------------------
Broyden mixing:
rms(total) = 0.15196E-05 rms(broyden)= 0.15161E-05
rms(prec ) = 0.22216E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.7251 4.8104 3.6904 3.0227 2.4156 2.2848 1.8555 1.5624 1.2687 0.5187
1.0738 0.9937 0.9937 0.9510 0.8714 0.7669 0.7353 0.7142 0.6522 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279777
-V(xc)+E(xc) XCENC = 7.18956543
PAW double counting = 3.24115925 -3.25082330
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89431753
---------------------------------------------------
free energy TOTEN = -8.78721390 eV
energy without entropy = -8.78721390
----------------------------------------- Iteration 2( 23) ---------------------------------------
Broyden mixing:
rms(total) = 0.12189E-05 rms(broyden)= 0.12137E-05
rms(prec ) = 0.16135E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
5.7304 4.8246 3.7949 3.0804 2.4927 2.3099 1.9838 1.6559 1.2801 1.1755
1.0018 1.0018 0.9545 0.8736 0.5187 0.7639 0.7222 0.6847 0.6847 0.6483
0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279757
-V(xc)+E(xc) XCENC = 7.18956103
PAW double counting = 3.24115142 -3.25081627
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89387278
---------------------------------------------------
free energy TOTEN = -8.78677417 eV
energy without entropy = -8.78677417
----------------------------------------- Iteration 2( 24) ---------------------------------------
Broyden mixing:
rms(total) = 0.97009E-06 rms(broyden)= 0.96474E-06
rms(prec ) = 0.12278E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
5.7351 4.8468 3.8675 3.1459 2.4822 2.3984 2.0346 1.7047 1.3307 1.1949
1.0165 1.0165 0.9907 0.8931 0.5187 0.8040 0.7595 0.7220 0.6851 0.6373
0.6095 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.07279799
-V(xc)+E(xc) XCENC = 7.18956090
PAW double counting = 3.24114831 -3.25081242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89432174
---------------------------------------------------
free energy TOTEN = -8.78722294 eV
energy without entropy = -8.78722294
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -1.527 29.575 4.320
dielectric tensor component 2 : -0.083 2.613 0.236
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-7.39835 -2.56645 1.99744 ( 0.00313 -0.07934 0.01633)
-2.56656 3.69978 1.13207 ( -0.07934 0.08864 -0.04379)
1.99734 1.13224 4.92988 ( 0.01633 -0.04379 0.09995)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.03573 -0.01239 0.00965
-0.01239 0.01787 0.00547
0.00965 0.00547 0.02381
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.40165 -1.50354 0.15746 ( -0.62662 6.00000)
6.91212 12.64202 2.47850 0.28265 -1.41675 -0.49691 ( -0.62898 6.00000)
3.30114 13.37095 6.54526 -0.22490 -0.37200 0.01153 ( -0.64762 6.00000)
1.58211 14.48371 12.77615 -0.48732 -0.58547 0.25943 ( -0.62846 6.00000)
5.66537 1.17627 10.96933 -0.35496 -0.71109 -0.10317 ( -0.62683 6.00000)
5.21834 4.06796 1.48534 0.25385 -1.68275 -1.26833 ( -0.64931 6.00000)
3.10052 6.07421 7.38022 0.93674 -1.18462 -0.30320 ( -0.63549 6.00000)
7.00621 4.35706 5.61532 0.16388 -0.67358 -0.24403 ( -0.62538 6.00000)
7.95648 3.23705 10.79214 0.15937 -0.41277 -0.16425 ( -0.65006 6.00000)
10.46410 4.64492 1.65089 0.41819 -0.83068 0.19545 ( -0.62874 6.00000)
7.14046 7.15171 14.59836 0.45016 -1.24758 0.08644 ( -0.62702 6.00000)
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7.42767 12.74449 10.88105 -0.04946 0.12160 -0.04279 ( -0.02124 1.00000)
6.32610 12.35425 7.93937 -0.12246 0.29663 -0.09081 ( -0.02014 1.00000)
14.09941 10.70405 9.93707 0.08499 0.12815 0.06265 ( -0.02101 1.00000)
9.69430 10.17071 0.99738 -0.04162 0.01701 -0.10357 ( -0.02134 1.00000)
8.95790 12.53447 1.28500 -0.05149 0.08763 0.07277 ( -0.02104 1.00000)
13.86131 11.40731 0.81621 0.03019 0.07277 -0.01118 ( -0.02113 1.00000)
1.23233 11.21786 13.75728 0.03289 0.10594 -0.02167 ( -0.02096 1.00000)
2.95460 9.54994 13.00470 0.08920 0.14976 0.00842 ( -0.02101 1.00000)
11.79829 3.87515 4.71360 -0.01210 0.13001 -0.13631 ( -0.02129 1.00000)
11.02209 1.81923 3.56058 -0.08129 0.09656 0.03524 ( -0.02134 1.00000)
14.34810 2.09183 0.82552 0.01549 0.12167 -0.06063 ( -0.02138 1.00000)
0.07040 4.21031 2.08127 -0.14233 0.10268 -0.03188 ( -0.02132 1.00000)
14.21254 9.42091 5.59919 -0.00040 0.01938 -0.10345 ( -0.02142 1.00000)
-0.01132 7.12463 5.66532 0.07240 0.10646 0.07397 ( -0.02131 1.00000)
11.86196 6.01477 2.82423 -0.02738 0.16702 -0.08381 ( -0.02102 1.00000)
11.04183 8.34732 2.87706 0.14085 0.08030 -0.05996 ( -0.02144 1.00000)
12.21940 10.07763 4.23454 0.10175 -0.15226 -0.04165 ( -0.02153 1.00000)
2.50486 7.36566 8.43984 -0.39198 1.06513 0.68762 ( -0.01838 1.00000)
13.63405 6.19054 11.63898 0.03686 0.27923 0.08591 ( -0.02101 1.00000)
9.47047 7.96753 13.18466 0.01719 0.10396 0.02791 ( -0.02118 1.00000)
8.77757 10.32005 12.69877 -0.04088 0.09404 0.00250 ( -0.02103 1.00000)
13.63994 9.08419 12.96413 0.00253 0.20877 0.05000 ( -0.02118 1.00000)
13.09780 7.43104 0.72829 -0.14346 0.36191 -0.05941 ( -0.02080 1.00000)
0.51208 7.18301 1.32213 0.01773 0.18556 -0.03909 ( -0.02110 1.00000)
11.71525 2.00915 9.73547 0.04028 0.17306 0.08793 ( -0.02125 1.00000)
11.07275 14.34952 10.27307 -0.06420 0.05361 -0.02043 ( -0.02136 1.00000)
14.00163 14.44519 13.44824 0.02848 0.06556 0.02696 ( -0.02119 1.00000)
14.59555 2.11545 12.93824 -0.10727 0.06089 -0.02273 ( -0.02128 1.00000)
13.84873 5.21437 6.85150 0.03020 0.16830 0.02862 ( -0.02137 1.00000)
14.77693 3.91491 8.78749 0.12312 0.17024 0.04397 ( -0.02124 1.00000)
11.14427 4.59156 10.98905 0.01057 0.19062 0.05370 ( -0.02124 1.00000)
10.22398 5.91877 9.07192 0.10618 0.11524 0.02585 ( -0.02139 1.00000)
11.57888 6.21367 7.00378 0.02646 0.12048 0.08038 ( -0.02135 1.00000)
3.57138 6.03858 12.54076 -0.05118 0.49250 -0.10835 ( -0.01995 1.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00845 0.54293 -0.03966
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 3( 1) ---------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.84474398
---------------------------------------------------
free energy TOTEN = -21.84474398 eV
energy without entropy = -21.84474398
----------------------------------------- Iteration 3( 2) ---------------------------------------
Broyden mixing:
rms(total) = 0.14678E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.19802E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -26.39932648
---------------------------------------------------
free energy TOTEN = -26.39932648 eV
energy without entropy = -26.39932648
----------------------------------------- Iteration 3( 3) ---------------------------------------
Broyden mixing:
rms(total) = 0.12139E+01 rms(broyden)= 0.12063E+01
rms(prec ) = 0.14611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.91061765
-V(xc)+E(xc) XCENC = 3.44333604
PAW double counting = 6.63564831 -6.67135320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17.83355055
---------------------------------------------------
free energy TOTEN = -17.33653704 eV
energy without entropy = -17.33653704
----------------------------------------- Iteration 3( 4) ---------------------------------------
Broyden mixing:
rms(total) = 0.36290E+00 rms(broyden)= 0.35833E+00
rms(prec ) = 0.47181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8023
1.0559 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.19806565
-V(xc)+E(xc) XCENC = 3.16118149
PAW double counting = 4.58661839 -4.59948624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -17.41777087
---------------------------------------------------
free energy TOTEN = -16.46752288 eV
energy without entropy = -16.46752288
----------------------------------------- Iteration 3( 5) ---------------------------------------
Broyden mixing:
rms(total) = 0.17080E+00 rms(broyden)= 0.17066E+00
rms(prec ) = 0.23587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
0.5206 0.9160 1.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.03949587
-V(xc)+E(xc) XCENC = 4.90546720
PAW double counting = 5.69005503 -5.70403725
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -15.35404969
---------------------------------------------------
free energy TOTEN = -13.50206059 eV
energy without entropy = -13.50206059
----------------------------------------- Iteration 3( 6) ---------------------------------------
Broyden mixing:
rms(total) = 0.75408E-01 rms(broyden)= 0.75273E-01
rms(prec ) = 0.11188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
1.8705 1.3184 0.5274 0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -3.90972762
-V(xc)+E(xc) XCENC = 6.95292749
PAW double counting = 5.90388921 -5.91885415
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.71692479
---------------------------------------------------
free energy TOTEN = -11.68868985 eV
energy without entropy = -11.68868985
----------------------------------------- Iteration 3( 7) ---------------------------------------
Broyden mixing:
rms(total) = 0.43393E-01 rms(broyden)= 0.43350E-01
rms(prec ) = 0.68470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.1605 2.1605 0.5229 0.9496 0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.17443630
-V(xc)+E(xc) XCENC = 7.66704943
PAW double counting = 5.22826555 -5.24176285
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.58385326
---------------------------------------------------
free energy TOTEN = -11.10473743 eV
energy without entropy = -11.10473743
----------------------------------------- Iteration 3( 8) ---------------------------------------
Broyden mixing:
rms(total) = 0.16382E-01 rms(broyden)= 0.16352E-01
rms(prec ) = 0.31086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
2.5014 2.5014 0.5233 1.0759 1.0759 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.31444695
-V(xc)+E(xc) XCENC = 8.07894836
PAW double counting = 4.31859738 -4.33073327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.54244055
---------------------------------------------------
free energy TOTEN = -10.79007503 eV
energy without entropy = -10.79007503
----------------------------------------- Iteration 3( 9) ---------------------------------------
Broyden mixing:
rms(total) = 0.91514E-02 rms(broyden)= 0.91284E-02
rms(prec ) = 0.15499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
3.2418 2.3784 1.6143 0.5231 0.9694 0.9694 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.36688630
-V(xc)+E(xc) XCENC = 8.18372754
PAW double counting = 4.03107789 -4.04277538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56377606
---------------------------------------------------
free energy TOTEN = -10.75863231 eV
energy without entropy = -10.75863231
----------------------------------------- Iteration 3( 10) ---------------------------------------
Broyden mixing:
rms(total) = 0.48459E-02 rms(broyden)= 0.48353E-02
rms(prec ) = 0.76303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
3.9213 2.5056 1.9800 0.5231 1.1914 0.9886 0.8476 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37802095
-V(xc)+E(xc) XCENC = 8.15303120
PAW double counting = 4.01715923 -4.02882509
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.58405862
---------------------------------------------------
free energy TOTEN = -10.82071424 eV
energy without entropy = -10.82071424
----------------------------------------- Iteration 3( 11) ---------------------------------------
Broyden mixing:
rms(total) = 0.22345E-02 rms(broyden)= 0.22289E-02
rms(prec ) = 0.35575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
4.5094 2.7246 2.1513 1.4865 0.5231 0.9854 0.9854 0.7523 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37946659
-V(xc)+E(xc) XCENC = 8.12068120
PAW double counting = 4.06288082 -4.07458363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.61463210
---------------------------------------------------
free energy TOTEN = -10.88512030 eV
energy without entropy = -10.88512030
----------------------------------------- Iteration 3( 12) ---------------------------------------
Broyden mixing:
rms(total) = 0.10429E-02 rms(broyden)= 0.10400E-02
rms(prec ) = 0.17251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
4.9044 2.8740 2.2771 1.7024 1.2889 0.5231 0.9707 0.9707 0.7603 0.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37905879
-V(xc)+E(xc) XCENC = 8.10504013
PAW double counting = 4.09277867 -4.10449993
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.61596210
---------------------------------------------------
free energy TOTEN = -10.90170202 eV
energy without entropy = -10.90170202
----------------------------------------- Iteration 3( 13) ---------------------------------------
Broyden mixing:
rms(total) = 0.46462E-03 rms(broyden)= 0.46373E-03
rms(prec ) = 0.82217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.1081 3.1136 2.3590 1.9879 1.3779 0.5231 1.0139 1.0139 0.8958 0.7621
0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37772182
-V(xc)+E(xc) XCENC = 8.09719125
PAW double counting = 4.10093364 -4.11265274
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.58384346
---------------------------------------------------
free energy TOTEN = -10.87609312 eV
energy without entropy = -10.87609312
----------------------------------------- Iteration 3( 14) ---------------------------------------
Broyden mixing:
rms(total) = 0.25860E-03 rms(broyden)= 0.25806E-03
rms(prec ) = 0.44132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
5.2663 3.4488 2.4668 2.2204 1.5373 1.3218 0.5231 0.9865 0.9865 0.8448
0.7613 0.7130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37752934
-V(xc)+E(xc) XCENC = 8.09522705
PAW double counting = 4.09916604 -4.11088131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.57323288
---------------------------------------------------
free energy TOTEN = -10.86725044 eV
energy without entropy = -10.86725044
----------------------------------------- Iteration 3( 15) ---------------------------------------
Broyden mixing:
rms(total) = 0.12566E-03 rms(broyden)= 0.12544E-03
rms(prec ) = 0.20914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
5.4054 3.7032 2.6965 2.2510 1.7812 1.3007 0.5231 1.0263 1.0263 0.9244
0.7849 0.7543 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37777338
-V(xc)+E(xc) XCENC = 8.09568143
PAW double counting = 4.09524026 -4.10695499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56608889
---------------------------------------------------
free energy TOTEN = -10.85989556 eV
energy without entropy = -10.85989556
----------------------------------------- Iteration 3( 16) ---------------------------------------
Broyden mixing:
rms(total) = 0.71073E-04 rms(broyden)= 0.70949E-04
rms(prec ) = 0.11627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
5.4439 3.9119 2.9039 2.2653 2.0669 1.4562 1.3095 0.5231 1.0013 1.0013
0.9103 0.7637 0.7311 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37794374
-V(xc)+E(xc) XCENC = 8.09632616
PAW double counting = 4.09406213 -4.10577699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56460973
---------------------------------------------------
free energy TOTEN = -10.85794217 eV
energy without entropy = -10.85794217
----------------------------------------- Iteration 3( 17) ---------------------------------------
Broyden mixing:
rms(total) = 0.36074E-04 rms(broyden)= 0.36009E-04
rms(prec ) = 0.56217E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
5.5380 4.3016 3.0482 2.4843 2.1502 1.6785 0.5231 1.2232 1.1037 0.9922
0.9922 0.8781 0.7607 0.7203 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808255
-V(xc)+E(xc) XCENC = 8.09698657
PAW double counting = 4.09398077 -4.10569591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56197283
---------------------------------------------------
free energy TOTEN = -10.85478395 eV
energy without entropy = -10.85478395
----------------------------------------- Iteration 3( 18) ---------------------------------------
Broyden mixing:
rms(total) = 0.16667E-04 rms(broyden)= 0.16630E-04
rms(prec ) = 0.26890E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
5.6362 4.5172 3.2145 2.6000 2.2208 1.8219 1.3451 1.2409 0.5231 1.0105
1.0105 0.9400 0.8516 0.7595 0.7174 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37809550
-V(xc)+E(xc) XCENC = 8.09718046
PAW double counting = 4.09424580 -4.10596161
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56007952
---------------------------------------------------
free energy TOTEN = -10.85271037 eV
energy without entropy = -10.85271037
----------------------------------------- Iteration 3( 19) ---------------------------------------
Broyden mixing:
rms(total) = 0.88302E-05 rms(broyden)= 0.88155E-05
rms(prec ) = 0.14152E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
5.6794 4.6649 3.3728 2.6911 2.2995 1.9542 1.5758 0.5231 1.2179 1.1344
0.9930 0.9930 0.8924 0.8176 0.7579 0.7158 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37809166
-V(xc)+E(xc) XCENC = 8.09721607
PAW double counting = 4.09443874 -4.10615458
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56247161
---------------------------------------------------
free energy TOTEN = -10.85506304 eV
energy without entropy = -10.85506304
----------------------------------------- Iteration 3( 20) ---------------------------------------
Broyden mixing:
rms(total) = 0.53164E-05 rms(broyden)= 0.53036E-05
rms(prec ) = 0.79471E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
5.7137 4.8206 3.5228 2.8093 2.3754 2.0978 1.7067 1.2429 1.2429 0.5231
1.0005 1.0005 0.9298 0.8500 0.7612 0.7216 0.6969 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37809060
-V(xc)+E(xc) XCENC = 8.09719532
PAW double counting = 4.09449400 -4.10620996
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56195958
---------------------------------------------------
free energy TOTEN = -10.85457082 eV
energy without entropy = -10.85457082
----------------------------------------- Iteration 3( 21) ---------------------------------------
Broyden mixing:
rms(total) = 0.32331E-05 rms(broyden)= 0.32236E-05
rms(prec ) = 0.47090E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
5.7830 4.9157 3.6010 2.9058 2.3989 2.1998 1.7663 1.3700 1.1844 0.5231
1.0169 1.0169 0.9995 0.9145 0.7973 0.7574 0.7142 0.6526 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808891
-V(xc)+E(xc) XCENC = 8.09717459
PAW double counting = 4.09448551 -4.10620148
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56042775
---------------------------------------------------
free energy TOTEN = -10.85305804 eV
energy without entropy = -10.85305804
----------------------------------------- Iteration 3( 22) ---------------------------------------
Broyden mixing:
rms(total) = 0.23630E-05 rms(broyden)= 0.23545E-05
rms(prec ) = 0.32492E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.7850 4.9608 3.7342 2.9922 2.4591 2.2370 1.8378 1.4721 1.2597 1.0118
1.0118 1.0210 0.8993 0.8993 0.5231 0.7648 0.7424 0.7093 0.6355 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808776
-V(xc)+E(xc) XCENC = 8.09716233
PAW double counting = 4.09446817 -4.10618419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56216628
---------------------------------------------------
free energy TOTEN = -10.85480774 eV
energy without entropy = -10.85480774
----------------------------------------- Iteration 3( 23) ---------------------------------------
Broyden mixing:
rms(total) = 0.18731E-05 rms(broyden)= 0.18652E-05
rms(prec ) = 0.23909E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
5.8226 5.0020 3.8417 3.0652 2.5200 2.2857 1.9376 1.5895 1.2055 1.2055
1.0000 1.0000 0.9187 0.5231 0.8125 0.7035 0.7035 0.7596 0.7127 0.6352
0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808752
-V(xc)+E(xc) XCENC = 8.09715662
PAW double counting = 4.09446071 -4.10617654
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56262807
---------------------------------------------------
free energy TOTEN = -10.85527480 eV
energy without entropy = -10.85527480
----------------------------------------- Iteration 3( 24) ---------------------------------------
Broyden mixing:
rms(total) = 0.16485E-05 rms(broyden)= 0.16384E-05
rms(prec ) = 0.19797E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
5.8244 5.0160 3.9155 3.1238 2.5495 2.3290 1.9840 1.6448 1.2696 1.2007
1.0089 1.0089 0.9069 0.9069 0.5231 0.7731 0.7555 0.7142 0.6455 0.6455
0.5831 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808781
-V(xc)+E(xc) XCENC = 8.09715603
PAW double counting = 4.09445547 -4.10617124
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.55999774
---------------------------------------------------
free energy TOTEN = -10.85264529 eV
energy without entropy = -10.85264529
----------------------------------------- Iteration 3( 25) ---------------------------------------
Broyden mixing:
rms(total) = 0.14385E-05 rms(broyden)= 0.14296E-05
rms(prec ) = 0.16578E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
5.8421 5.0451 3.9879 3.1742 2.5584 2.3853 2.0204 1.6930 1.2598 1.2598
1.0080 1.0080 0.9171 0.9171 0.5231 0.8536 0.7686 0.7108 0.7419 0.6196
0.5071 0.5071 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808750
-V(xc)+E(xc) XCENC = 8.09715504
PAW double counting = 4.09445378 -4.10616996
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56336442
---------------------------------------------------
free energy TOTEN = -10.85601305 eV
energy without entropy = -10.85601305
----------------------------------------- Iteration 3( 26) ---------------------------------------
Broyden mixing:
rms(total) = 0.13815E-05 rms(broyden)= 0.13717E-05
rms(prec ) = 0.15602E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
5.8580 5.0481 4.0496 3.2053 2.6205 2.3965 2.0678 1.7230 1.2796 1.2796
1.0133 1.0133 0.9437 0.9437 0.5231 0.8938 0.8547 0.7593 0.7184 0.6652
0.5982 0.4455 0.4455 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808735
-V(xc)+E(xc) XCENC = 8.09715486
PAW double counting = 4.09445387 -4.10616954
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56170279
---------------------------------------------------
free energy TOTEN = -10.85435094 eV
energy without entropy = -10.85435094
----------------------------------------- Iteration 3( 27) ---------------------------------------
Broyden mixing:
rms(total) = 0.11564E-05 rms(broyden)= 0.11472E-05
rms(prec ) = 0.12917E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
5.8633 5.0761 4.0753 3.2571 2.5465 2.5465 2.1037 1.7740 1.4226 1.2802
1.0342 1.0342 0.9826 0.9826 0.9018 0.5231 0.7810 0.7590 0.7138 0.6389
0.5969 0.5969 0.4636 0.2253 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808748
-V(xc)+E(xc) XCENC = 8.09715581
PAW double counting = 4.09445402 -4.10616950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56009261
---------------------------------------------------
free energy TOTEN = -10.85273976 eV
energy without entropy = -10.85273976
----------------------------------------- Iteration 3( 28) ---------------------------------------
Broyden mixing:
rms(total) = 0.11628E-05 rms(broyden)= 0.11542E-05
rms(prec ) = 0.12810E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
5.8809 5.0672 4.1045 3.2850 2.7087 2.5115 2.1763 1.8617 1.6200 1.2897
1.1547 0.9984 0.9984 0.9627 0.9218 0.7023 0.7023 0.5231 0.7767 0.7563
0.7118 0.6396 0.5361 0.1939 0.3068 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808742
-V(xc)+E(xc) XCENC = 8.09715581
PAW double counting = 4.09445562 -4.10617156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56326961
---------------------------------------------------
free energy TOTEN = -10.85591716 eV
energy without entropy = -10.85591716
----------------------------------------- Iteration 3( 29) ---------------------------------------
Broyden mixing:
rms(total) = 0.11569E-05 rms(broyden)= 0.11467E-05
rms(prec ) = 0.12562E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
5.8762 5.0713 4.0837 3.3403 2.6450 2.6450 2.1063 1.9773 1.6431 1.2902
1.1706 1.0067 1.0067 0.9642 0.9280 0.6946 0.6946 0.7961 0.7591 0.7144
0.5231 0.6401 0.5451 0.1362 0.2217 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -4.37808758
-V(xc)+E(xc) XCENC = 8.09715677
PAW double counting = 4.09445586 -4.10617169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -14.56151048
---------------------------------------------------
free energy TOTEN = -10.85415713 eV
energy without entropy = -10.85415713
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -2.675 4.320 34.394
dielectric tensor component 3 : -0.146 0.236 2.876
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-1.04422 -1.07232 2.01804 ( 0.09064 0.02503 0.04772)
-1.07218 2.17004 4.06176 ( 0.02503 0.12146 0.14288)
2.01873 4.06193 1.70397 ( 0.04772 0.14288 0.11506)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00504 -0.00518 0.00975
-0.00518 0.01048 0.01962
0.00975 0.01962 0.00823
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.38431 0.28391 -0.80024 ( -0.62662 6.00000)
6.91212 12.64202 2.47850 0.37640 -0.54207 -0.99237 ( -0.62898 6.00000)
3.30114 13.37095 6.54526 1.69069 -0.01019 -3.13426 ( -0.64762 6.00000)
1.58211 14.48371 12.77615 0.43014 -0.01238 -1.28021 ( -0.62846 6.00000)
5.66537 1.17627 10.96933 0.23244 0.05554 -0.78392 ( -0.62683 6.00000)
5.21834 4.06796 1.48534 0.21084 -1.94199 -1.89639 ( -0.64931 6.00000)
3.10052 6.07421 7.38022 0.06164 -0.19239 -1.09603 ( -0.63549 6.00000)
7.00621 4.35706 5.61532 0.55791 -0.08563 -1.30864 ( -0.62538 6.00000)
7.95648 3.23705 10.79214 -1.45673 0.45473 -3.17763 ( -0.65006 6.00000)
10.46410 4.64492 1.65089 -0.44576 -0.17132 -1.15050 ( -0.62874 6.00000)
7.14046 7.15171 14.59836 -0.32546 0.16315 -0.82616 ( -0.62702 6.00000)
7.56563 8.55524 5.89892 -0.48508 -0.56571 -3.17241 ( -0.64864 6.00000)
7.08709 11.41785 5.56091 -0.21244 -0.42841 -0.94534 ( -0.62720 6.00000)
7.87589 14.15857 9.20561 0.35500 -0.42747 -1.76152 ( -0.62649 6.00000)
12.55273 0.37948 6.64386 1.17891 0.24979 -0.84070 ( -0.64874 6.00000)
2.68650 0.52679 2.77040 0.20114 0.02786 -0.71138 ( -0.62831 6.00000)
0.46815 11.32224 4.06449 0.20728 0.13965 -0.60860 ( -0.62677 6.00000)
4.82497 10.05974 14.58369 1.05846 -0.21076 -2.06899 ( -0.64579 6.00000)
3.88877 7.78641 10.68470 -0.22796 -0.01958 -0.72695 ( -0.62997 6.00000)
0.24402 8.81852 8.03446 -0.71764 -0.13436 -1.61808 ( -0.62682 6.00000)
12.14378 9.39982 0.59570 0.20323 -0.20808 -0.84206 ( -0.62744 6.00000)
9.96516 0.75406 1.54958 1.03372 -0.84871 -0.62875 ( -0.63429 6.00000)
14.38940 14.31921 1.27489 -0.45655 -0.20616 -0.51445 ( -0.63012 6.00000)
14.08625 5.15619 4.15751 -0.15764 -0.91204 -0.91000 ( -0.65012 6.00000)
3.26092 6.85370 0.04397 -0.50259 -0.14240 -0.95345 ( -0.62584 6.00000)
1.46944 5.54052 10.95839 0.16344 -0.37111 -1.52943 ( -0.62837 6.00000)
11.87646 7.09844 13.40931 -0.09091 -0.16001 -0.21401 ( -0.64622 6.00000)
9.80663 13.22778 12.20053 -1.29464 1.14817 -0.47319 ( -0.62691 6.00000)
14.26176 12.03870 12.26813 2.02359 -0.30200 -0.27119 ( -0.64991 6.00000)
13.56389 3.49200 11.05340 -0.10475 1.42722 -1.22331 ( -0.64813 6.00000)
6.94073 1.39539 3.23779 -1.03818 -0.08358 1.38733 ( -0.08541 4.00000)
6.69807 13.76927 2.91821 -0.76711 0.52712 1.25752 ( -0.08511 4.00000)
5.73006 14.19730 3.98090 0.23464 -0.30053 -0.28382 ( -0.09417 4.00000)
4.89931 13.43949 4.79360 0.19861 -0.02812 -0.48520 ( -0.09459 4.00000)
4.14177 14.13787 5.74256 -1.57463 -0.89859 1.41529 ( -0.08794 4.00000)
3.08834 13.71051 7.86363 -0.84061 0.72203 2.84491 ( -0.08752 4.00000)
1.84945 13.32218 8.40267 0.60082 0.27845 -0.71665 ( -0.09416 4.00000)
1.54259 13.57888 9.74126 0.00455 0.26636 0.49336 ( -0.09297 4.00000)
2.49606 14.22376 10.52246 0.00900 -0.39289 -1.28236 ( -0.09636 4.00000)
2.52949 -0.01532 12.00083 0.09158 0.44623 2.19122 ( -0.08481 4.00000)
4.56728 0.65488 11.07201 -0.68781 0.24170 1.77822 ( -0.08531 4.00000)
3.72340 14.60059 9.97406 -0.30550 -0.21553 0.05231 ( -0.09487 4.00000)
4.05908 14.35418 8.65308 -0.36917 -0.43816 -0.58718 ( -0.09542 4.00000)
4.22965 0.85440 5.88760 0.14988 0.39469 -0.28456 ( -0.09466 4.00000)
5.07414 1.59449 5.05825 -0.20597 0.05968 0.08731 ( -0.09319 4.00000)
5.88016 0.90440 4.16291 0.51641 0.23884 -0.46664 ( -0.09533 4.00000)
4.04391 1.46060 13.38077 0.22680 0.37304 0.70268 ( -0.09471 4.00000)
3.08155 2.32560 13.91170 -0.02821 0.15093 0.02350 ( -0.09380 4.00000)
3.39216 3.15733 14.98597 -0.44219 -0.12455 -0.48093 ( -0.09590 4.00000)
5.32635 1.42589 13.94171 0.15863 0.13868 0.09319 ( -0.09371 4.00000)
5.73010 2.34468 -0.02139 0.25190 -0.33995 -0.49456 ( -0.09523 4.00000)
4.76818 3.21885 0.50108 0.64255 1.48505 1.57223 ( -0.08868 4.00000)
4.36192 4.78614 2.30430 -1.04799 1.05959 1.08475 ( -0.08883 4.00000)
4.74635 6.09826 2.58849 -0.06071 -0.22360 -0.27821 ( -0.09424 4.00000)
3.95336 6.87997 3.42936 -0.27012 0.06475 -0.22354 ( -0.09342 4.00000)
3.22089 4.22932 2.89355 0.19414 -0.00405 -0.36197 ( -0.09494 4.00000)
2.42816 5.03247 3.72017 -0.11659 0.13409 -0.13005 ( -0.09311 4.00000)
2.77735 6.36095 3.98043 -0.03960 0.07161 -0.28043 ( -0.09405 4.00000)
4.18722 5.48975 7.34636 -0.10810 -0.31698 2.51185 ( -0.08457 4.00000)
6.16769 4.66812 6.44669 -0.49451 0.07147 2.03792 ( -0.08597 4.00000)
6.18888 4.44474 7.91424 0.18270 -0.01722 -0.66382 ( -0.09546 4.00000)
7.18922 3.89859 8.69198 -0.10526 -0.00019 -0.61415 ( -0.09503 4.00000)
6.93271 3.79430 10.06494 1.51935 -1.11550 1.64606 ( -0.08797 4.00000)
8.27940 3.64007 12.06486 0.69614 0.41250 2.72696 ( -0.08760 4.00000)
9.16911 2.78014 12.73449 -0.46482 0.18941 -0.76082 ( -0.09417 4.00000)
9.65997 3.11174 13.99701 -0.00321 0.32647 0.46223 ( -0.09284 4.00000)
9.20100 4.28941 14.57782 -0.16052 -0.58278 -1.13027 ( -0.09697 4.00000)
9.59567 4.97547 0.85859 0.27235 1.06301 1.82409 ( -0.08469 4.00000)
7.91384 6.23031 14.83245 0.73614 -0.10143 1.84098 ( -0.08505 4.00000)
8.29243 5.11441 13.92044 0.23644 -0.18953 0.01952 ( -0.09513 4.00000)
7.83424 4.84145 12.64225 0.17351 -0.53370 -0.49503 ( -0.09603 4.00000)
5.68755 4.15554 10.61083 -0.50727 0.16571 -0.08478 ( -0.09415 4.00000)
4.69421 4.71898 9.80326 0.00494 -0.03172 0.35038 ( -0.09256 4.00000)
4.97468 4.88772 8.45116 -0.57101 0.42786 -0.79969 ( -0.09642 4.00000)
8.50706 6.78048 2.23805 -0.08333 0.58707 1.06318 ( -0.09320 4.00000)
8.71780 6.08333 3.43724 -0.01379 -0.00610 -0.03713 ( -0.09422 4.00000)
8.48207 6.70954 4.65263 0.24394 -0.36288 -0.14476 ( -0.09507 4.00000)
8.03896 8.10350 2.27579 -0.01482 0.00106 -0.07848 ( -0.09390 4.00000)
7.76342 8.71700 3.50377 -0.03477 0.07809 -0.49942 ( -0.09446 4.00000)
7.98211 8.00951 4.68533 -0.58873 0.55832 2.16253 ( -0.08949 4.00000)
8.48382 8.75262 6.90546 1.35923 0.13018 1.93561 ( -0.08832 4.00000)
7.97079 8.86115 8.20508 0.00704 -0.09633 -0.52554 ( -0.09516 4.00000)
8.83820 9.11272 9.26833 -0.01113 0.00647 0.08919 ( -0.09301 4.00000)
9.85753 8.89302 6.67462 -0.56584 -0.02375 -0.31055 ( -0.09541 4.00000)
10.71366 9.14193 7.75034 0.05320 0.06904 0.28594 ( -0.09277 4.00000)
10.21227 9.25451 9.04918 0.13156 -0.01612 -0.22093 ( -0.09450 4.00000)
7.67737 12.20295 6.28514 -0.46593 0.58855 1.80663 ( -0.08518 4.00000)
8.06017 13.58301 8.14076 -0.36960 1.01933 2.24528 ( -0.08576 4.00000)
9.22149 13.69194 7.21567 0.47152 0.02063 -0.37282 ( -0.09515 4.00000)
10.38020 14.42573 7.36775 0.06034 0.12670 -0.05326 ( -0.09555 4.00000)
11.34088 14.32653 6.35053 -0.57058 -0.40079 0.20895 ( -0.08759 4.00000)
13.70055 0.20899 5.88957 -1.08013 -0.11497 0.75748 ( -0.08824 4.00000)
14.41266 1.38070 5.59799 0.28496 0.21294 -0.27748 ( -0.09382 4.00000)
0.50689 1.37485 4.87741 -0.23953 0.06679 0.08508 ( -0.09303 4.00000)
0.89014 0.13834 4.37228 0.49741 -0.23815 -0.35844 ( -0.09611 4.00000)
1.85046 14.46794 3.30568 -0.54010 0.57124 0.93118 ( -0.08463 4.00000)
0.77016 12.50477 3.97863 -0.69352 -0.16957 1.05941 ( -0.08545 4.00000)
0.15316 13.65735 4.68623 -0.03187 -0.14562 -0.07748 ( -0.09530 4.00000)
14.07981 13.63040 5.41563 0.06622 -0.21723 -0.24952 ( -0.09571 4.00000)
11.08902 13.57298 5.18823 0.05112 0.11612 -0.01525 ( -0.09473 4.00000)
9.90671 12.83559 5.05902 -0.10952 0.10211 0.15248 ( -0.09249 4.00000)
8.98540 12.88315 6.09810 0.21089 0.03263 -0.20072 ( -0.09624 4.00000)
2.53959 12.30345 2.22215 -0.38167 0.36695 0.47341 ( -0.09440 4.00000)
2.76837 12.82412 0.94389 -0.16251 -0.01162 0.11735 ( -0.09388 4.00000)
3.56150 12.12014 0.04317 0.15698 -0.44088 -0.16785 ( -0.09586 4.00000)
3.06214 11.05144 2.57489 -0.12293 -0.01696 -0.02782 ( -0.09375 4.00000)
3.84682 10.34344 1.66831 0.12948 0.02445 -0.42942 ( -0.09528 4.00000)
4.12117 10.89201 0.41539 -0.83381 0.75807 1.29971 ( -0.08883 4.00000)
5.56852 10.75286 13.63444 -0.69606 -0.65359 1.26915 ( -0.08897 4.00000)
5.59821 10.24674 12.33514 0.04597 -0.10606 -0.28882 ( -0.09497 4.00000)
6.27419 10.96686 11.34448 0.01028 0.09598 0.11164 ( -0.09314 4.00000)
6.27762 11.90970 13.97679 0.18417 0.26999 -0.17550 ( -0.09505 4.00000)
6.94292 12.61267 12.97587 -0.04996 0.03914 0.16000 ( -0.09303 4.00000)
6.92543 12.16247 11.65160 -0.06015 -0.01512 -0.23401 ( -0.09408 4.00000)
2.82875 8.29661 10.33235 0.32090 0.36049 1.64703 ( -0.08521 4.00000)
1.00545 8.81435 8.99186 0.96352 0.23031 1.95673 ( -0.08557 4.00000)
0.87473 9.57527 10.27686 -0.05129 -0.18720 -0.50452 ( -0.09432 4.00000)
-0.09717 10.47686 10.67909 0.09980 -0.15632 -0.20217 ( -0.09508 4.00000)
0.08321 11.03714 11.94725 -0.70500 0.87528 0.28803 ( -0.08748 4.00000)
11.81085 10.60756 0.81083 -0.16879 0.82603 0.19933 ( -0.08691 4.00000)
10.42125 10.98336 0.99240 0.01296 -0.37374 -0.38163 ( -0.09207 4.00000)
10.01553 12.29487 1.14956 -0.06118 0.29947 -0.06121 ( -0.09283 4.00000)
11.00547 13.29140 1.18374 0.20967 -1.70114 -0.40877 ( -0.09830 4.00000)
10.96967 0.03771 1.47311 -0.05402 2.41130 0.48843 ( -0.08450 4.00000)
13.17063 14.19057 1.27849 0.38750 0.36064 0.38202 ( -0.08419 4.00000)
12.37050 12.95575 1.07228 -0.07717 -0.04096 -0.14986 ( -0.09507 4.00000)
12.80289 11.66590 0.87605 0.09642 -0.16349 -0.21951 ( -0.09208 4.00000)
1.14977 10.72694 12.78773 0.03284 -0.05386 -0.05815 ( -0.09382 4.00000)
2.11444 9.80681 12.35906 0.15464 -0.03315 0.00966 ( -0.09245 4.00000)
1.96471 9.25383 11.09174 0.23401 -0.27145 -0.13836 ( -0.09479 4.00000)
12.65326 1.80622 2.13596 0.13228 0.70689 0.26034 ( -0.09343 4.00000)
11.92242 2.32507 3.21704 -0.06063 0.02079 -0.06839 ( -0.09374 4.00000)
12.35149 3.48152 3.86024 -0.29205 -0.04841 -0.05017 ( -0.09467 4.00000)
13.78462 2.48652 1.66817 -0.08173 0.00531 -0.06353 ( -0.09393 4.00000)
14.21258 3.64397 2.31597 -0.03129 -0.06639 -0.25908 ( -0.09463 4.00000)
13.51432 4.12208 3.42627 0.27902 0.73802 0.67420 ( -0.08970 4.00000)
13.50946 6.42405 4.17306 -0.11611 0.50636 0.26970 ( -0.08788 4.00000)
14.15713 7.37183 4.97322 0.13402 -0.06566 -0.22028 ( -0.09555 4.00000)
13.68610 8.68316 4.99563 0.16071 0.05960 -0.10249 ( -0.09281 4.00000)
12.37927 6.76056 3.42820 0.09251 -0.14686 -0.22642 ( -0.09607 4.00000)
11.91624 8.07973 3.46959 0.13231 0.16226 -0.03440 ( -0.09261 4.00000)
12.57043 9.04474 4.23638 0.05341 -0.11725 -0.28368 ( -0.09454 4.00000)
2.34538 6.46776 14.23056 0.27400 0.45380 1.71762 ( -0.08545 4.00000)
1.48648 5.87785 12.13822 0.13273 0.47156 1.91688 ( -0.08516 4.00000)
0.34626 6.23312 13.03324 0.32659 -0.13300 -0.32521 ( -0.09501 4.00000)
14.03503 6.35318 12.63878 -0.07594 0.02949 0.03843 ( -0.09418 4.00000)
13.22458 6.80352 13.68480 0.02864 0.01048 0.13225 ( -0.08804 4.00000)
11.58158 8.39329 13.09957 0.49825 0.12655 0.34763 ( -0.08607 4.00000)
10.22089 8.73474 12.99915 -0.53049 0.09800 -0.19029 ( -0.09441 4.00000)
9.83325 10.04746 12.72480 -0.04072 -0.33376 0.16554 ( -0.09173 4.00000)
10.82037 11.00515 12.49955 -0.26151 1.25972 -0.46855 ( -0.09831 4.00000)
10.72419 12.44145 12.28699 1.11644 -1.23278 0.37538 ( -0.08286 4.00000)
12.95419 11.85347 12.33929 -0.95678 -1.86639 0.87436 ( -0.08692 4.00000)
12.18712 10.64325 12.56205 1.04163 1.21552 -0.17881 ( -0.09710 4.00000)
12.59181 9.35428 12.87324 -0.03334 -0.55022 0.36951 ( -0.09423 4.00000)
13.78425 7.08179 -0.03977 -0.08111 0.09341 -0.12842 ( -0.09241 4.00000)
0.11272 6.97309 0.32893 0.18275 0.04749 0.12575 ( -0.09280 4.00000)
0.85837 6.52483 14.30418 -0.07009 0.04353 -0.01288 ( -0.09519 4.00000)
12.49985 14.25050 11.88808 -0.05812 -0.33634 -0.03701 ( -0.09523 4.00000)
11.90637 0.20260 10.89610 0.26253 -0.24834 0.10198 ( -0.09368 4.00000)
12.21772 1.51578 10.56583 0.27789 0.31888 0.00052 ( -0.09619 4.00000)
13.54070 0.25004 12.69649 -0.15786 -0.05141 -0.14190 ( -0.09343 4.00000)
13.84027 1.56722 12.37613 0.05511 0.32458 -0.32138 ( -0.09543 4.00000)
13.18604 2.20295 11.31038 -0.28932 -1.06608 0.38189 ( -0.08813 4.00000)
12.99325 4.16509 9.96157 0.40111 -0.73848 1.18189 ( -0.08921 4.00000)
13.76992 4.33156 8.81709 0.05035 -0.00084 -0.28444 ( -0.09422 4.00000)
13.24817 5.06478 7.74887 -0.11663 -0.09592 0.06835 ( -0.09288 4.00000)
11.71902 4.72503 10.07098 -0.14390 0.07933 -0.17159 ( -0.09450 4.00000)
11.21029 5.45849 8.99476 -0.01276 -0.06358 0.06224 ( -0.09283 4.00000)
11.97062 5.62471 7.83358 0.04460 -0.11007 -0.08968 ( -0.09330 4.00000)
7.40491 0.25079 2.56876 0.80201 -0.22479 -1.09337 ( -0.25181 5.00000)
3.74150 0.68340 12.22432 -0.03099 -0.39328 -1.52343 ( -0.24829 5.00000)
4.93806 5.29270 6.18987 0.34259 0.04148 -1.87531 ( -0.25267 5.00000)
8.71178 6.09204 1.00750 -0.25841 -0.74025 -1.69481 ( -0.24770 5.00000)
7.19766 12.67306 7.52703 0.15990 -0.63972 -1.49442 ( -0.25256 5.00000)
1.77398 13.05396 3.15375 0.67797 -0.31968 -0.80876 ( -0.24870 5.00000)
2.19321 8.09301 9.11103 -0.42393 -0.23529 -1.45375 ( -0.25174 5.00000)
12.30368 0.54365 1.58527 -0.56775 -0.88583 -0.15172 ( -0.24823 5.00000)
2.62996 6.02880 12.92544 -0.21225 -0.31811 -1.31280 ( -0.25251 5.00000)
12.14735 12.90559 12.18585 -1.18061 0.35234 -0.16832 ( -0.24697 5.00000)
4.86019 12.35332 4.72842 0.08217 0.03670 0.21399 ( -0.02095 1.00000)
1.13250 12.83212 7.74347 -0.00726 -0.13296 0.12431 ( -0.02120 1.00000)
0.57038 13.31026 10.15313 0.03567 -0.04837 0.10007 ( -0.02133 1.00000)
5.09487 -0.01510 8.31758 0.09870 0.02978 0.16461 ( -0.02102 1.00000)
3.57998 1.35851 6.60310 0.16121 -0.09980 0.11049 ( -0.02132 1.00000)
5.10068 2.68095 5.10130 0.09582 0.03871 0.16143 ( -0.02129 1.00000)
2.72285 3.91092 0.36041 0.04758 -0.09401 0.14901 ( -0.02140 1.00000)
2.08404 2.35968 13.47442 -0.08398 0.02130 0.06402 ( -0.02144 1.00000)
6.07944 0.75522 13.53267 0.03873 -0.04371 0.11501 ( -0.02135 1.00000)
6.72918 2.34649 0.41405 -0.08290 -0.08425 0.18165 ( -0.02117 1.00000)
4.25784 7.90367 3.65190 0.05200 -0.08697 0.14513 ( -0.02148 1.00000)
5.64719 6.50148 2.12867 0.09843 0.01858 0.13468 ( -0.02121 1.00000)
2.95976 3.18537 2.70970 0.01767 -0.09085 0.18806 ( -0.02111 1.00000)
1.52270 4.62496 4.17014 0.11504 0.00252 0.09276 ( -0.02144 1.00000)
2.15269 6.97584 4.62705 0.11580 -0.08998 0.13983 ( -0.02140 1.00000)
8.25551 0.28734 1.98320 -0.71883 -0.11419 0.61746 ( -0.01870 1.00000)
8.13926 3.56649 8.27408 0.01903 0.01266 0.14381 ( -0.02104 1.00000)
9.46187 1.85509 12.23692 0.00198 -0.06721 0.07687 ( -0.02111 1.00000)
10.34901 2.45671 14.52929 -0.01339 0.00027 0.10147 ( -0.02115 1.00000)
7.16085 5.52639 12.13056 -0.02977 0.14418 0.14586 ( -0.02112 1.00000)
5.49570 3.96558 11.66608 0.06517 0.03450 -0.00929 ( -0.02129 1.00000)
3.72219 5.00149 10.21158 -0.10848 0.02424 0.10377 ( -0.02099 1.00000)
8.63381 6.16078 5.57990 -0.05062 0.04647 -0.06763 ( -0.02138 1.00000)
9.02101 5.04087 3.42646 -0.10743 -0.02059 0.17730 ( -0.02128 1.00000)
7.84003 8.63836 1.35011 -0.02355 0.05803 0.04532 ( -0.02127 1.00000)
7.37174 9.73422 3.54705 0.02745 0.03545 0.14881 ( -0.02101 1.00000)
8.43259 9.19370 10.27763 0.07555 0.02517 -0.09054 ( -0.02149 1.00000)
6.89787 8.73831 8.36307 0.03005 0.00893 0.11255 ( -0.02129 1.00000)
10.25872 8.80031 5.66577 -0.01803 0.02979 0.06118 ( -0.02117 1.00000)
11.78514 9.23388 7.56028 0.00349 -0.03279 0.14954 ( -0.02138 1.00000)
10.88532 9.43616 9.88795 -0.14284 0.00030 -0.02839 ( -0.02152 1.00000)
4.64877 5.64588 5.27345 0.44911 -0.32751 0.98068 ( -0.01937 1.00000)
10.62636 0.37756 8.29535 0.04303 -0.08595 0.12448 ( -0.02118 1.00000)
14.03329 2.32655 5.98311 0.06852 -0.02314 0.23563 ( -0.02118 1.00000)
1.03854 2.28638 4.60646 0.04449 -0.02048 0.12286 ( -0.02128 1.00000)
13.56774 12.70820 5.68768 0.04364 0.08193 0.16246 ( -0.02112 1.00000)
11.81855 13.55399 4.38142 0.09964 -0.02985 0.10158 ( -0.02132 1.00000)
9.72032 12.24179 4.16304 -0.06264 -0.06956 0.16612 ( -0.02109 1.00000)
3.67200 12.46162 14.08477 0.06500 0.06727 -0.04022 ( -0.02137 1.00000)
2.33415 13.77784 0.65058 0.03830 0.03102 0.18782 ( -0.02120 1.00000)
2.85322 10.63172 3.55751 0.04526 0.08646 0.00020 ( -0.02134 1.00000)
4.26262 9.36874 1.91797 0.04984 0.01480 0.10359 ( -0.02125 1.00000)
6.28170 10.58305 10.32209 -0.05151 -0.07173 -0.13579 ( -0.02154 1.00000)
5.09212 9.31040 12.09925 0.05651 0.03771 0.12270 ( -0.02113 1.00000)
6.37062 12.33586 -0.01487 0.01084 -0.01607 0.10120 ( -0.02114 1.00000)
7.49950 13.51455 13.22862 0.01362 -0.04954 0.03564 ( -0.02149 1.00000)
7.42767 12.74449 10.88105 0.04232 -0.12325 0.24603 ( -0.02124 1.00000)
6.32610 12.35425 7.93937 -0.04395 -0.08531 0.29857 ( -0.02014 1.00000)
14.09941 10.70405 9.93707 -0.03865 -0.00808 0.17722 ( -0.02101 1.00000)
9.69430 10.17071 0.99738 -0.00928 -0.01348 0.19877 ( -0.02134 1.00000)
8.95790 12.53447 1.28500 -0.09848 -0.00126 0.22633 ( -0.02104 1.00000)
13.86131 11.40731 0.81621 0.00925 0.01834 0.13418 ( -0.02113 1.00000)
1.23233 11.21786 13.75728 0.08352 -0.00307 0.14125 ( -0.02096 1.00000)
2.95460 9.54994 13.00470 0.04107 0.03010 0.12966 ( -0.02101 1.00000)
11.79829 3.87515 4.71360 0.09960 -0.06916 0.05150 ( -0.02129 1.00000)
11.02209 1.81923 3.56058 0.07182 0.00291 0.16994 ( -0.02134 1.00000)
14.34810 2.09183 0.82552 0.10204 -0.05173 0.04606 ( -0.02138 1.00000)
0.07040 4.21031 2.08127 0.05999 -0.03876 0.10369 ( -0.02132 1.00000)
14.21254 9.42091 5.59919 -0.03797 -0.16133 0.17531 ( -0.02142 1.00000)
-0.01132 7.12463 5.66532 -0.15164 0.07199 0.20134 ( -0.02131 1.00000)
11.86196 6.01477 2.82423 0.00044 0.04477 0.16354 ( -0.02102 1.00000)
11.04183 8.34732 2.87706 -0.14559 -0.06621 0.13474 ( -0.02144 1.00000)
12.21940 10.07763 4.23454 -0.06727 -0.03270 0.17935 ( -0.02153 1.00000)
2.50486 7.36566 8.43984 -0.32613 0.48169 0.70342 ( -0.01838 1.00000)
13.63405 6.19054 11.63898 0.04292 0.07680 0.12425 ( -0.02101 1.00000)
9.47047 7.96753 13.18466 -0.02251 0.00288 0.17051 ( -0.02118 1.00000)
8.77757 10.32005 12.69877 -0.02070 0.00452 0.12109 ( -0.02103 1.00000)
13.63994 9.08419 12.96413 -0.02009 -0.05825 0.10155 ( -0.02118 1.00000)
13.09780 7.43104 0.72829 -0.01753 -0.06624 0.22720 ( -0.02080 1.00000)
0.51208 7.18301 1.32213 -0.04630 -0.04147 0.05586 ( -0.02110 1.00000)
11.71525 2.00915 9.73547 -0.09906 0.07820 0.07069 ( -0.02125 1.00000)
11.07275 14.34952 10.27307 -0.05477 -0.09145 0.24056 ( -0.02136 1.00000)
14.00163 14.44519 13.44824 -0.07639 0.02679 0.10523 ( -0.02119 1.00000)
14.59555 2.11545 12.93824 -0.06352 0.01309 0.07548 ( -0.02128 1.00000)
13.84873 5.21437 6.85150 0.10725 0.02665 0.11981 ( -0.02137 1.00000)
14.77693 3.91491 8.78749 0.01882 0.05861 0.15528 ( -0.02124 1.00000)
11.14427 4.59156 10.98905 0.04178 0.02216 -0.01492 ( -0.02124 1.00000)
10.22398 5.91877 9.07192 0.00947 -0.00888 0.07763 ( -0.02139 1.00000)
11.57888 6.21367 7.00378 -0.06826 0.10434 0.04490 ( -0.02135 1.00000)
3.57138 6.03858 12.54076 -0.07264 -0.03082 0.25656 ( -0.01995 1.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.04549 0.05255 0.63884
--------------------------------------------------------------------------------------------------------
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
2.550664 -0.083291 -0.145882
-0.083291 2.613146 0.235629
-0.145883 0.235635 2.875986
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response:
Degrees of freedom DOF = 780
Linear response progress:
Degree of freedom: 1/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 4( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11883441
-V(xc)+E(xc) XCENC = 0.14550971
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26285125
---------------------------------------------------
free energy TOTEN = -0.23617594 eV
energy without entropy = -0.23617594
----------------------------------------- Iteration 4( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13518E+01 rms(broyden)= 0.13321E+01
rms(prec ) = 0.14274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11883441
-V(xc)+E(xc) XCENC = 0.14550971
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25284025
---------------------------------------------------
free energy TOTEN = -0.22616494 eV
energy without entropy = -0.22616494
----------------------------------------- Iteration 4( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483168; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483263; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.69410E+00 rms(broyden)= 0.69251E+00
rms(prec ) = 0.73660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
1.7331
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12744727
-V(xc)+E(xc) XCENC = 0.15571620
PAW double counting = 0.00520371 -0.00520767
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24547094
---------------------------------------------------
free energy TOTEN = -0.21720598 eV
energy without entropy = -0.21720598
----------------------------------------- Iteration 4( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483125; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24552E+00 rms(broyden)= 0.24526E+00
rms(prec ) = 0.26135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
0.7971 2.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13467627
-V(xc)+E(xc) XCENC = 0.16428984
PAW double counting = 0.02164305 -0.02165329
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23964991
---------------------------------------------------
free energy TOTEN = -0.21004657 eV
energy without entropy = -0.21004657
----------------------------------------- Iteration 4( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483100; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483331; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.86460E-01 rms(broyden)= 0.86369E-01
rms(prec ) = 0.94269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.3881 1.6054 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13589526
-V(xc)+E(xc) XCENC = 0.16607016
PAW double counting = 0.02987392 -0.02988818
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23876861
---------------------------------------------------
free energy TOTEN = -0.20860797 eV
energy without entropy = -0.20860797
----------------------------------------- Iteration 4( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483080; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483352; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19901E-01 rms(broyden)= 0.19873E-01
rms(prec ) = 0.25192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.4708 1.6973 1.0703 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13556160
-V(xc)+E(xc) XCENC = 0.16578576
PAW double counting = 0.03448068 -0.03449667
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23905233
---------------------------------------------------
free energy TOTEN = -0.20884416 eV
energy without entropy = -0.20884416
----------------------------------------- Iteration 4( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483074; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483357; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.89312E-02 rms(broyden)= 0.89194E-02
rms(prec ) = 0.12502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.5486 1.8982 1.4332 0.8033 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13553057
-V(xc)+E(xc) XCENC = 0.16570821
PAW double counting = 0.03500448 -0.03502053
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23906715
---------------------------------------------------
free energy TOTEN = -0.20890555 eV
energy without entropy = -0.20890555
----------------------------------------- Iteration 4( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483063; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483368; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.45158E-02 rms(broyden)= 0.45121E-02
rms(prec ) = 0.70971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5448 2.0640 1.4570 1.2416 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13550720
-V(xc)+E(xc) XCENC = 0.16565232
PAW double counting = 0.03517808 -0.03519414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23907939
---------------------------------------------------
free energy TOTEN = -0.20895033 eV
energy without entropy = -0.20895033
----------------------------------------- Iteration 4( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483063; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483368; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26064E-02 rms(broyden)= 0.26019E-02
rms(prec ) = 0.44584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.6589 2.4603 1.6742 1.2928 0.8355 0.8355 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13551190
-V(xc)+E(xc) XCENC = 0.16564198
PAW double counting = 0.03517787 -0.03519393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23907200
---------------------------------------------------
free energy TOTEN = -0.20895798 eV
energy without entropy = -0.20895798
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0089 0.00000
2 -0.0108 0.00000
3 -0.2380 0.00000
4 0.0219 0.00000
5 0.0318 0.00000
6 0.0156 0.00000
7 0.0248 0.00000
8 -0.0508 0.00000
9 -0.0112 0.00000
10 -0.0557 0.00000
11 -0.0331 0.00000
12 -0.0336 0.00000
13 0.0063 0.00000
14 0.0021 0.00000
15 0.0260 0.00000
16 0.0386 0.00000
17 -0.0620 0.00000
18 0.0921 0.00000
19 0.0685 0.00000
20 -0.0125 0.00000
21 -0.0543 0.00000
22 0.8628 0.00000
23 0.1179 0.00000
24 0.3035 0.00000
25 -0.0026 0.00000
26 -0.0660 0.00000
27 0.0952 0.00000
28 0.0894 0.00000
29 3.1150 0.00000
30 0.0207 0.00000
31 0.0202 0.00000
32 -0.0566 0.00000
33 -0.0116 0.00000
34 -0.0631 0.00000
35 -0.0377 0.00000
36 -0.0008 0.00000
37 0.0869 0.00000
38 0.0089 0.00000
39 0.0688 0.00000
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k-point 8 : 0.5000 0.5000 0.5000
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283 0.0123 0.00000
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290 0.0058 0.00000
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300 -0.0025 0.00000
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310 0.0424 0.00000
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315 0.0123 0.00000
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318 0.3919 0.00000
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320 0.3631 0.00000
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323 0.0725 0.00000
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325 0.0008 0.00000
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331 0.0390 0.00000
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395 0.0488 0.00000
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565 -0.0049 0.00000
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567 -0.0039 0.00000
568 0.0022 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 1 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-7.43588-13.49291 3.78145
-13.49259-26.73452 7.77658
3.78186 7.77691 -2.66062
POSITION FORCE-CONSTANT FOR ION 1 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -13.237532 -22.084675 5.272739
6.91212 12.64202 2.47850 0.024834 -0.187168 0.111039
3.30114 13.37095 6.54526 0.205264 0.062205 -0.226046
1.58211 14.48371 12.77615 0.016277 -0.003015 -0.028378
5.66537 1.17627 10.96933 -0.023174 -0.014841 -0.007072
5.21834 4.06796 1.48534 0.093653 -0.075343 0.086586
3.10052 6.07421 7.38022 -0.034915 0.020718 0.002749
7.00621 4.35706 5.61532 -0.038600 0.001070 -0.006572
7.95648 3.23705 10.79214 -0.019751 0.002502 -0.043482
10.46410 4.64492 1.65089 -0.018318 0.056104 -0.074031
7.14046 7.15171 14.59836 -0.030499 0.029623 -0.014105
7.56563 8.55524 5.89892 -0.008015 0.013164 0.030657
7.08709 11.41785 5.56091 -0.036263 0.004136 -0.018098
7.87589 14.15857 9.20561 -0.010198 -0.013048 -0.017080
12.55273 0.37948 6.64386 0.017098 -0.001150 -0.015356
2.68650 0.52679 2.77040 0.045838 0.013840 0.003389
0.46815 11.32224 4.06449 0.013688 0.019601 -0.003272
4.82497 10.05974 14.58369 -0.012191 0.005752 0.016105
3.88877 7.78641 10.68470 -0.001320 0.001923 -0.001492
0.24402 8.81852 8.03446 0.001162 0.001937 -0.001504
12.14378 9.39982 0.59570 0.004447 -0.017946 -0.004890
9.96516 0.75406 1.54958 0.120652 -0.146620 -0.059489
14.38940 14.31921 1.27489 0.039230 -0.008778 0.000525
14.08625 5.15619 4.15751 0.010134 0.024678 0.011867
3.26092 6.85370 0.04397 0.006309 0.000901 0.004669
1.46944 5.54052 10.95839 0.003536 -0.000176 -0.004233
11.87646 7.09844 13.40931 0.006547 -0.002377 0.001142
9.80663 13.22778 12.20053 -0.014683 0.011182 -0.003193
14.26176 12.03870 12.26813 0.038957 -0.006109 -0.001668
13.56389 3.49200 11.05340 0.001822 -0.002997 0.002587
6.94073 1.39539 3.23779 15.227105 18.734517 -4.586411
6.69807 13.76927 2.91821 -0.090355 -0.035902 -0.554260
5.73006 14.19730 3.98090 0.267841 -0.217612 -0.476135
4.89931 13.43949 4.79360 0.132244 0.208726 -0.047886
4.14177 14.13787 5.74256 -0.204944 -0.021203 0.163454
3.08834 13.71051 7.86363 -0.063802 0.056576 0.173107
1.84945 13.32218 8.40267 0.018984 0.001213 -0.038631
1.54259 13.57888 9.74126 -0.000736 0.005842 0.017072
2.49606 14.22376 10.52246 0.005946 -0.013603 -0.044756
2.52949 -0.01532 12.00083 -0.000386 0.017146 0.061915
4.56728 0.65488 11.07201 0.028305 0.022937 0.019394
3.72340 14.60059 9.97406 -0.014007 -0.002174 0.012139
4.05908 14.35418 8.65308 -0.014095 -0.020655 -0.040732
4.22965 0.85440 5.88760 0.062272 0.056596 0.041383
5.07414 1.59449 5.05825 -0.209840 0.073720 0.264606
5.88016 0.90440 4.16291 0.355626 3.433177 -1.134583
4.04391 1.46060 13.38077 0.005231 0.008922 0.012046
3.08155 2.32560 13.91170 -0.005575 -0.001249 -0.002896
3.39216 3.15733 14.98597 -0.000172 0.010658 0.005273
5.32635 1.42589 13.94171 -0.005827 -0.002843 -0.002621
5.73010 2.34468 -0.02139 0.012382 0.004108 0.026466
4.76818 3.21885 0.50108 -0.016163 -0.032970 -0.049224
4.36192 4.78614 2.30430 -0.019114 0.035199 0.023112
4.74635 6.09826 2.58849 0.003801 0.006579 -0.006441
3.95336 6.87997 3.42936 -0.002590 -0.006901 -0.003602
3.22089 4.22932 2.89355 0.009665 -0.003100 0.004338
2.42816 5.03247 3.72017 -0.007361 0.004863 0.012597
2.77735 6.36095 3.98043 -0.001365 -0.004320 -0.002209
4.18722 5.48975 7.34636 0.019376 -0.006376 0.001997
6.16769 4.66812 6.44669 0.066826 -0.007497 -0.003417
6.18888 4.44474 7.91424 -0.000251 0.002955 0.003030
7.18922 3.89859 8.69198 0.002116 -0.002326 -0.002552
6.93271 3.79430 10.06494 0.023030 -0.011052 0.012919
8.27940 3.64007 12.06486 0.005231 0.015375 0.039653
9.16911 2.78014 12.73449 -0.005233 0.007182 -0.001631
9.65997 3.11174 13.99701 0.001107 0.004042 0.008838
9.20100 4.28941 14.57782 -0.003623 -0.005793 -0.012421
9.59567 4.97547 0.85859 0.073995 -0.075016 0.101257
7.91384 6.23031 14.83245 0.043227 -0.031053 0.042525
8.29243 5.11441 13.92044 0.010689 -0.001303 0.013944
7.83424 4.84145 12.64225 -0.002489 -0.012248 -0.016619
5.68755 4.15554 10.61083 -0.011836 0.005341 -0.000108
4.69421 4.71898 9.80326 -0.000067 -0.001517 0.008968
4.97468 4.88772 8.45116 -0.008445 0.005253 -0.008309
8.50706 6.78048 2.23805 -0.004613 0.006926 0.012667
8.71780 6.08333 3.43724 0.033799 -0.043028 -0.006495
8.48207 6.70954 4.65263 -0.006037 0.018314 -0.007657
8.03896 8.10350 2.27579 -0.003628 0.001270 -0.011619
7.76342 8.71700 3.50377 -0.001722 0.002142 0.006155
7.98211 8.00951 4.68533 0.007317 -0.018620 -0.024937
8.48382 8.75262 6.90546 -0.010715 -0.003580 -0.015316
7.97079 8.86115 8.20508 0.001766 0.001884 0.002108
8.83820 9.11272 9.26833 -0.001742 0.000518 0.000917
9.85753 8.89302 6.67462 0.003946 0.000735 0.000214
10.71366 9.14193 7.75034 -0.003845 -0.000540 -0.002246
10.21227 9.25451 9.04918 0.000258 0.000338 0.002730
7.67737 12.20295 6.28514 0.052791 0.015487 0.018985
8.06017 13.58301 8.14076 0.040424 0.026072 0.015370
9.22149 13.69194 7.21567 -0.001195 0.002724 0.006450
10.38020 14.42573 7.36775 -0.000730 -0.000272 0.001723
11.34088 14.32653 6.35053 -0.014632 -0.008041 -0.004806
13.70055 0.20899 5.88957 -0.026528 0.006511 0.011568
14.41266 1.38070 5.59799 0.000494 0.008268 0.001877
0.50689 1.37485 4.87741 -0.002596 0.004302 0.003543
0.89014 0.13834 4.37228 0.007140 -0.002081 -0.008349
1.85046 14.46794 3.30568 -0.068984 -0.030940 0.011732
0.77016 12.50477 3.97863 -0.041380 -0.020811 0.014938
0.15316 13.65735 4.68623 -0.005626 -0.007336 0.001617
14.07981 13.63040 5.41563 0.003590 -0.007446 -0.003721
11.08902 13.57298 5.18823 -0.001975 -0.002797 0.004591
9.90671 12.83559 5.05902 0.006529 0.003183 -0.004128
8.98540 12.88315 6.09810 -0.008954 -0.005174 0.001204
2.53959 12.30345 2.22215 -0.000062 0.000150 -0.006043
2.76837 12.82412 0.94389 0.000689 0.001088 -0.005347
3.56150 12.12014 0.04317 -0.002794 0.004365 0.002042
3.06214 11.05144 2.57489 0.003848 0.001295 0.000305
3.84682 10.34344 1.66831 0.002295 -0.006011 0.005112
4.12117 10.89201 0.41539 0.012510 -0.013441 -0.019400
5.56852 10.75286 13.63444 0.003845 0.001830 -0.007831
5.59821 10.24674 12.33514 -0.003532 -0.001113 0.000775
6.27419 10.96686 11.34448 -0.003285 0.000294 0.000743
6.27762 11.90970 13.97679 -0.002409 -0.005012 -0.005206
6.94292 12.61267 12.97587 0.001552 0.004791 0.001220
6.92543 12.16247 11.65160 -0.003735 -0.001360 0.001397
2.82875 8.29661 10.33235 0.000281 -0.003253 0.003365
1.00545 8.81435 8.99186 -0.001910 -0.004320 0.001628
0.87473 9.57527 10.27686 -0.000979 -0.000887 -0.000793
-0.09717 10.47686 10.67909 0.001318 -0.003244 -0.001435
0.08321 11.03714 11.94725 -0.016006 0.012785 0.002692
11.81085 10.60756 0.81083 0.007760 0.015253 0.001622
10.42125 10.98336 0.99240 0.000284 -0.016094 -0.004974
10.01553 12.29487 1.14956 0.019304 0.018273 0.004653
11.00547 13.29140 1.18374 0.026049 -0.062279 -0.000474
10.96967 0.03771 1.47311 -0.149428 0.113930 0.012888
13.17063 14.19057 1.27849 -0.063376 0.038948 0.006985
12.37050 12.95575 1.07228 -0.016971 0.001890 -0.001504
12.80289 11.66590 0.87605 -0.006527 -0.019868 -0.002830
1.14977 10.72694 12.78773 0.002209 -0.003723 -0.001225
2.11444 9.80681 12.35906 -0.001102 -0.000041 -0.000298
1.96471 9.25383 11.09174 0.001456 -0.003134 -0.000676
12.65326 1.80622 2.13596 0.008850 0.029831 0.016140
11.92242 2.32507 3.21704 -0.016571 -0.034558 0.006921
12.35149 3.48152 3.86024 0.009595 0.001753 -0.003076
13.78462 2.48652 1.66817 -0.000750 -0.005135 -0.007244
14.21258 3.64397 2.31597 0.005297 0.003201 0.000303
13.51432 4.12208 3.42627 -0.020683 -0.024805 -0.012104
13.50946 6.42405 4.17306 0.001704 -0.012597 -0.002987
14.15713 7.37183 4.97322 -0.000044 0.002435 0.000188
13.68610 8.68316 4.99563 -0.001875 -0.001194 -0.000618
12.37927 6.76056 3.42820 -0.001705 0.001347 -0.002365
11.91624 8.07973 3.46959 0.000178 -0.003717 -0.001828
12.57043 9.04474 4.23638 0.000832 0.000683 0.001669
2.34538 6.46776 14.23056 -0.014495 -0.000836 -0.005789
1.48648 5.87785 12.13822 -0.010643 0.002281 0.003665
0.34626 6.23312 13.03324 0.000448 -0.000858 -0.003510
14.03503 6.35318 12.63878 0.000489 -0.000743 -0.000959
13.22458 6.80352 13.68480 -0.011406 0.003331 -0.000583
11.58158 8.39329 13.09957 0.004760 0.001270 0.003161
10.22089 8.73474 12.99915 -0.008496 -0.000446 -0.000517
9.83325 10.04746 12.72480 0.002456 -0.006429 0.002132
10.82037 11.00515 12.49955 -0.004037 0.012921 -0.004289
10.72419 12.44145 12.28699 0.012645 -0.017960 0.003534
12.95419 11.85347 12.33929 -0.031206 -0.019451 0.011091
12.18712 10.64325 12.56205 0.011368 0.010259 0.000003
12.59181 9.35428 12.87324 -0.002866 -0.007291 0.003765
13.78425 7.08179 -0.03977 -0.001077 0.000992 0.002209
0.11272 6.97309 0.32893 -0.001469 0.000021 -0.001447
0.85837 6.52483 14.30418 0.003286 -0.000216 0.000762
12.49985 14.25050 11.88808 -0.001019 -0.004089 0.000838
11.90637 0.20260 10.89610 0.001451 0.000850 0.000937
12.21772 1.51578 10.56583 -0.000366 0.000030 -0.000479
13.54070 0.25004 12.69649 -0.001802 -0.000056 -0.000467
13.84027 1.56722 12.37613 -0.000104 -0.001274 -0.001785
13.18604 2.20295 11.31038 -0.001742 0.003048 -0.000015
12.99325 4.16509 9.96157 -0.004024 0.002318 -0.002346
13.76992 4.33156 8.81709 -0.003004 0.000554 -0.000231
13.24817 5.06478 7.74887 -0.000794 0.001077 -0.000341
11.71902 4.72503 10.07098 -0.000678 -0.000637 0.001045
11.21029 5.45849 8.99476 0.001708 -0.000123 -0.001514
11.97062 5.62471 7.83358 -0.000832 0.002223 -0.000931
7.40491 0.25079 2.56876 -2.529547 -0.122328 0.891791
3.74150 0.68340 12.22432 -0.017262 -0.011405 -0.018635
4.93806 5.29270 6.18987 -0.056855 0.004147 0.003164
8.71178 6.09204 1.00750 -0.034454 0.023927 -0.023796
7.19766 12.67306 7.52703 -0.034334 -0.006404 -0.013529
1.77398 13.05396 3.15375 0.027449 0.018344 -0.007940
2.19321 8.09301 9.11103 -0.000889 0.001334 -0.001529
12.30368 0.54365 1.58527 0.047840 -0.031705 -0.007601
2.62996 6.02880 12.92544 0.007381 -0.000525 -0.000002
12.14735 12.90559 12.18585 -0.006920 0.004287 -0.002127
4.86019 12.35332 4.72842 0.067722 0.018542 -0.029216
1.13250 12.83212 7.74347 -0.004778 -0.002405 0.001843
0.57038 13.31026 10.15313 -0.000395 -0.001873 -0.001041
5.09487 -0.01510 8.31758 0.010371 -0.000208 0.011818
3.57998 1.35851 6.60310 0.014366 -0.000126 -0.015686
5.10068 2.68095 5.10130 -0.033731 -0.037223 -0.009580
2.72285 3.91092 0.36041 -0.004217 -0.000090 -0.002633
2.08404 2.35968 13.47442 -0.002017 0.001636 0.001988
6.07944 0.75522 13.53267 0.002757 0.001851 0.001125
6.72918 2.34649 0.41405 0.034572 0.000934 0.027344
4.25784 7.90367 3.65190 0.002344 -0.002484 0.000094
5.64719 6.50148 2.12867 0.003970 -0.001644 0.000893
2.95976 3.18537 2.70970 -0.011136 0.000793 -0.007617
1.52270 4.62496 4.17014 -0.004694 0.001841 -0.002662
2.15269 6.97584 4.62705 -0.003128 -0.002642 0.000041
8.25551 0.28734 1.98320 0.124225 0.353442 0.159885
8.13926 3.56649 8.27408 -0.000385 0.001013 -0.004879
9.46187 1.85509 12.23692 -0.000377 0.000168 0.000146
10.34901 2.45671 14.52929 -0.008615 0.002421 0.008638
7.16085 5.52639 12.13056 -0.000080 0.000450 -0.000067
5.49570 3.96558 11.66608 0.001884 0.003058 -0.000406
3.72219 5.00149 10.21158 -0.000805 0.000391 0.000426
8.63381 6.16078 5.57990 0.002041 -0.007252 -0.002839
9.02101 5.04087 3.42646 -0.030723 -0.032984 0.003696
7.84003 8.63836 1.35011 -0.000784 0.000725 -0.000678
7.37174 9.73422 3.54705 0.002357 -0.004513 -0.001090
8.43259 9.19370 10.27763 0.000852 -0.001732 0.000664
6.89787 8.73831 8.36307 -0.000985 -0.002711 0.000052
10.25872 8.80031 5.66577 -0.002511 -0.002942 -0.000516
11.78514 9.23388 7.56028 -0.000679 -0.001150 -0.000375
10.88532 9.43616 9.88795 -0.001473 -0.000907 0.000672
4.64877 5.64588 5.27345 0.006065 0.007802 0.008682
10.62636 0.37756 8.29535 -0.002083 0.001321 -0.001589
14.03329 2.32655 5.98311 -0.003426 0.000819 -0.003090
1.03854 2.28638 4.60646 -0.007532 0.004493 -0.003774
13.56774 12.70820 5.68768 -0.002380 -0.000936 -0.001105
11.81855 13.55399 4.38142 -0.005341 0.002484 -0.003840
9.72032 12.24179 4.16304 0.003704 -0.001876 -0.000696
3.67200 12.46162 14.08477 -0.000410 -0.001749 0.000236
2.33415 13.77784 0.65058 -0.004451 -0.001107 -0.001186
2.85322 10.63172 3.55751 -0.005260 -0.006374 0.000818
4.26262 9.36874 1.91797 0.000273 -0.001552 -0.000960
6.28170 10.58305 10.32209 0.001020 -0.002838 0.000168
5.09212 9.31040 12.09925 -0.000025 -0.001967 0.000258
6.37062 12.33586 -0.01487 0.000616 -0.001175 -0.004792
7.49950 13.51455 13.22862 0.001670 -0.000903 -0.000769
7.42767 12.74449 10.88105 0.001810 -0.001166 0.002300
6.32610 12.35425 7.93937 0.008886 -0.011955 0.010108
14.09941 10.70405 9.93707 -0.002199 -0.002249 0.001985
9.69430 10.17071 0.99738 0.000605 -0.003138 0.000539
8.95790 12.53447 1.28500 0.009898 -0.001949 -0.007233
13.86131 11.40731 0.81621 -0.002044 -0.001993 -0.001655
1.23233 11.21786 13.75728 -0.004413 -0.002245 -0.001960
2.95460 9.54994 13.00470 -0.001753 -0.002130 -0.001837
11.79829 3.87515 4.71360 -0.011129 -0.006322 -0.006460
11.02209 1.81923 3.56058 -0.041208 0.031507 -0.014963
14.34810 2.09183 0.82552 -0.000289 0.002459 -0.001941
0.07040 4.21031 2.08127 -0.001939 0.000386 -0.002403
14.21254 9.42091 5.59919 -0.001989 -0.001091 0.001239
-0.01132 7.12463 5.66532 -0.001348 -0.001231 0.001084
11.86196 6.01477 2.82423 -0.006613 -0.005421 -0.000151
11.04183 8.34732 2.87706 -0.001808 -0.002266 0.000648
12.21940 10.07763 4.23454 -0.001511 -0.000285 -0.000228
2.50486 7.36566 8.43984 0.000730 -0.005467 -0.002081
13.63405 6.19054 11.63898 -0.001499 -0.000870 -0.000032
9.47047 7.96753 13.18466 -0.001065 -0.001937 0.001638
8.77757 10.32005 12.69877 0.001520 -0.002429 0.000496
13.63994 9.08419 12.96413 -0.001442 -0.001075 0.000834
13.09780 7.43104 0.72829 -0.002442 -0.001198 0.000501
0.51208 7.18301 1.32213 -0.002492 -0.001071 -0.000014
11.71525 2.00915 9.73547 -0.001436 0.001174 0.000503
11.07275 14.34952 10.27307 -0.000640 -0.000643 0.001472
14.00163 14.44519 13.44824 -0.004320 -0.000181 0.001934
14.59555 2.11545 12.93824 -0.003196 0.001271 0.001685
13.84873 5.21437 6.85150 -0.002095 -0.000135 -0.001712
14.77693 3.91491 8.78749 -0.000435 0.000448 0.000554
11.14427 4.59156 10.98905 -0.001603 -0.000867 0.000803
10.22398 5.91877 9.07192 -0.000924 -0.001221 -0.000544
11.57888 6.21367 7.00378 -0.001662 -0.003317 -0.001306
3.57138 6.03858 12.54076 0.000719 -0.000325 -0.000129
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 1 DIRECTION 1 : -0.735 -0.399 0.377
rigid augmentation : -0.627 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.108 -0.399 0.377
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 2/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 5( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788725E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788813E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12303002
-V(xc)+E(xc) XCENC = 0.13843935
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.30495077
---------------------------------------------------
free energy TOTEN = -0.28954145 eV
energy without entropy = -0.28954145
----------------------------------------- Iteration 5( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788725E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788813E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20007E+01 rms(broyden)= 0.19821E+01
rms(prec ) = 0.21360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12303002
-V(xc)+E(xc) XCENC = 0.13843935
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24657801
---------------------------------------------------
free energy TOTEN = -0.23116869 eV
energy without entropy = -0.23116869
----------------------------------------- Iteration 5( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788745E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483179; 870.000000 electrons
Band energy:-0.788793E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.95243E+00 rms(broyden)= 0.94978E+00
rms(prec ) = 0.10223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13028995
-V(xc)+E(xc) XCENC = 0.14691990
PAW double counting = 0.03480000 -0.03482529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23987742
---------------------------------------------------
free energy TOTEN = -0.22327275 eV
energy without entropy = -0.22327275
----------------------------------------- Iteration 5( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483299; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483132; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.54124E+00 rms(broyden)= 0.54086E+00
rms(prec ) = 0.56673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
0.7551 2.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13744379
-V(xc)+E(xc) XCENC = 0.15360096
PAW double counting = 0.10618959 -0.10622793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23358845
---------------------------------------------------
free energy TOTEN = -0.21746962 eV
energy without entropy = -0.21746962
----------------------------------------- Iteration 5( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483351; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483081; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13845E+00 rms(broyden)= 0.13828E+00
rms(prec ) = 0.15074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
2.3864 1.3242 0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14083767
-V(xc)+E(xc) XCENC = 0.15802696
PAW double counting = 0.19812255 -0.19818689
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23102639
---------------------------------------------------
free energy TOTEN = -0.21390145 eV
energy without entropy = -0.21390145
----------------------------------------- Iteration 5( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483367; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483064; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.41305E-01 rms(broyden)= 0.41239E-01
rms(prec ) = 0.49879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
2.4092 1.5636 0.7993 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14068069
-V(xc)+E(xc) XCENC = 0.15813394
PAW double counting = 0.23046396 -0.23053620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23118536
---------------------------------------------------
free energy TOTEN = -0.21380435 eV
energy without entropy = -0.21380435
----------------------------------------- Iteration 5( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483405; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483026; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19116E-01 rms(broyden)= 0.19090E-01
rms(prec ) = 0.25486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.4919 1.9961 1.2838 0.7790 0.7790
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14056039
-V(xc)+E(xc) XCENC = 0.15792732
PAW double counting = 0.23473809 -0.23481069
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23125439
---------------------------------------------------
free energy TOTEN = -0.21396006 eV
energy without entropy = -0.21396006
----------------------------------------- Iteration 5( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483389; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483042; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10608E-01 rms(broyden)= 0.10584E-01
rms(prec ) = 0.15163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.5343 2.1316 1.3698 0.8249 0.8249 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14049436
-V(xc)+E(xc) XCENC = 0.15780073
PAW double counting = 0.23730533 -0.23737843
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23129335
---------------------------------------------------
free energy TOTEN = -0.21406007 eV
energy without entropy = -0.21406007
----------------------------------------- Iteration 5( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483423; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483008; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.58231E-02 rms(broyden)= 0.57997E-02
rms(prec ) = 0.95784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.5626 2.3325 1.5486 1.2005 0.7842 0.7842 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14048865
-V(xc)+E(xc) XCENC = 0.15778538
PAW double counting = 0.23759758 -0.23767082
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23129682
---------------------------------------------------
free energy TOTEN = -0.21407333 eV
energy without entropy = -0.21407333
----------------------------------------- Iteration 5( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483419; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483013; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.29865E-02 rms(broyden)= 0.29797E-02
rms(prec ) = 0.55318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
3.0259 2.4701 1.7096 1.3519 0.9593 0.7802 0.8144 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14049842
-V(xc)+E(xc) XCENC = 0.15778475
PAW double counting = 0.23758880 -0.23766207
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23128751
---------------------------------------------------
free energy TOTEN = -0.21407445 eV
energy without entropy = -0.21407445
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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568 0.0039 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 1 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
-12.32892-26.34826 6.16977
-26.34794-85.08575 7.00476
6.16981 7.00439 -3.84469
POSITION FORCE-CONSTANT FOR ION 1 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -22.081775 -66.057241 7.627474
6.91212 12.64202 2.47850 0.274081 1.104927 -0.117490
3.30114 13.37095 6.54526 0.223105 0.043747 -0.260299
1.58211 14.48371 12.77615 -0.005534 -0.017175 -0.021774
5.66537 1.17627 10.96933 -0.016668 -0.022668 -0.017109
5.21834 4.06796 1.48534 -0.264718 0.114017 -0.175406
3.10052 6.07421 7.38022 -0.112422 0.066658 0.031297
7.00621 4.35706 5.61532 -0.042919 0.181497 0.222852
7.95648 3.23705 10.79214 -0.000669 -0.015918 -0.020146
10.46410 4.64492 1.65089 0.003203 0.053369 -0.074688
7.14046 7.15171 14.59836 -0.035597 0.049499 -0.024056
7.56563 8.55524 5.89892 -0.007129 0.026441 0.061284
7.08709 11.41785 5.56091 -0.051696 0.009127 -0.066633
7.87589 14.15857 9.20561 -0.002370 -0.031605 -0.044704
12.55273 0.37948 6.64386 -0.017945 -0.024133 -0.012131
2.68650 0.52679 2.77040 0.035873 -0.011333 0.015437
0.46815 11.32224 4.06449 0.013970 0.024129 -0.004779
4.82497 10.05974 14.58369 -0.005178 0.012406 0.011291
3.88877 7.78641 10.68470 -0.008725 0.014834 -0.000310
0.24402 8.81852 8.03446 -0.004067 0.009099 -0.000378
12.14378 9.39982 0.59570 -0.020430 0.050205 0.007883
9.96516 0.75406 1.54958 -0.260168 -0.028436 0.074071
14.38940 14.31921 1.27489 -0.011151 -0.010309 0.004075
14.08625 5.15619 4.15751 -0.003734 0.012815 -0.000295
3.26092 6.85370 0.04397 -0.009130 0.011338 -0.007842
1.46944 5.54052 10.95839 -0.002959 0.001470 -0.007828
11.87646 7.09844 13.40931 -0.016121 0.035122 -0.007154
9.80663 13.22778 12.20053 0.006874 -0.005263 0.003339
14.26176 12.03870 12.26813 -0.012917 0.004004 0.000158
13.56389 3.49200 11.05340 -0.002678 -0.029497 0.013105
6.94073 1.39539 3.23779 19.140659 55.593322 -7.601159
6.69807 13.76927 2.91821 -1.662463 -1.566801 1.517552
5.73006 14.19730 3.98090 0.276444 -0.436705 -0.326832
4.89931 13.43949 4.79360 0.052878 0.015468 -0.118589
4.14177 14.13787 5.74256 -0.218463 -0.153681 0.193322
3.08834 13.71051 7.86363 -0.070522 0.060072 0.204176
1.84945 13.32218 8.40267 0.023494 0.000805 -0.051240
1.54259 13.57888 9.74126 0.004459 0.011940 0.022286
2.49606 14.22376 10.52246 0.000694 -0.020831 -0.062405
2.52949 -0.01532 12.00083 0.059655 0.047971 0.073310
4.56728 0.65488 11.07201 0.012486 0.038756 0.052071
3.72340 14.60059 9.97406 -0.016186 -0.004998 0.008968
4.05908 14.35418 8.65308 -0.020704 -0.023519 -0.044893
4.22965 0.85440 5.88760 0.168900 0.094912 -0.165330
5.07414 1.59449 5.05825 -0.314292 0.289446 0.316653
5.88016 0.90440 4.16291 2.761660 2.161718 -1.848892
4.04391 1.46060 13.38077 -0.013028 0.004399 0.021967
3.08155 2.32560 13.91170 -0.010278 0.004737 -0.006035
3.39216 3.15733 14.98597 -0.030835 -0.027446 -0.023819
5.32635 1.42589 13.94171 -0.031540 0.032994 0.022279
5.73010 2.34468 -0.02139 0.094854 -0.064923 -0.063057
4.76818 3.21885 0.50108 0.080638 0.150146 0.222629
4.36192 4.78614 2.30430 0.141454 -0.150067 -0.142972
4.74635 6.09826 2.58849 -0.004729 0.026085 0.017424
3.95336 6.87997 3.42936 0.005384 -0.022679 -0.020202
3.22089 4.22932 2.89355 -0.012973 0.024874 0.020676
2.42816 5.03247 3.72017 0.003673 -0.007055 -0.003044
2.77735 6.36095 3.98043 -0.014796 0.010317 0.013745
4.18722 5.48975 7.34636 0.102896 -0.033177 -0.099921
6.16769 4.66812 6.44669 0.244370 -0.097749 -0.141550
6.18888 4.44474 7.91424 -0.033095 -0.017983 0.024199
7.18922 3.89859 8.69198 -0.008360 0.003317 0.016384
6.93271 3.79430 10.06494 0.003151 0.006335 -0.017173
8.27940 3.64007 12.06486 -0.002758 0.016671 0.024801
9.16911 2.78014 12.73449 -0.003776 0.007397 0.003891
9.65997 3.11174 13.99701 -0.011564 0.019567 0.006747
9.20100 4.28941 14.57782 -0.000219 -0.001937 -0.010550
9.59567 4.97547 0.85859 0.009380 -0.075701 0.118706
7.91384 6.23031 14.83245 0.055629 -0.063777 0.078844
8.29243 5.11441 13.92044 0.016306 -0.008131 0.015346
7.83424 4.84145 12.64225 0.001888 -0.013623 -0.013329
5.68755 4.15554 10.61083 -0.013360 0.004012 0.009229
4.69421 4.71898 9.80326 0.004927 -0.004145 0.012645
4.97468 4.88772 8.45116 0.003451 -0.003016 0.006062
8.50706 6.78048 2.23805 -0.004440 -0.012493 0.012880
8.71780 6.08333 3.43724 0.054970 -0.040449 0.001642
8.48207 6.70954 4.65263 -0.003831 0.025572 -0.018708
8.03896 8.10350 2.27579 -0.000479 -0.001525 -0.014014
7.76342 8.71700 3.50377 0.004501 -0.008662 0.004599
7.98211 8.00951 4.68533 0.011204 -0.035461 -0.041776
8.48382 8.75262 6.90546 -0.028518 -0.010400 -0.037227
7.97079 8.86115 8.20508 0.000124 0.005541 0.007503
8.83820 9.11272 9.26833 -0.002870 0.001732 -0.002712
9.85753 8.89302 6.67462 0.010180 0.003755 0.001956
10.71366 9.14193 7.75034 -0.002865 0.001117 -0.005203
10.21227 9.25451 9.04918 0.000960 0.002219 0.004616
7.67737 12.20295 6.28514 0.060982 0.046685 0.086017
8.06017 13.58301 8.14076 0.037283 0.046461 0.049965
9.22149 13.69194 7.21567 0.012536 0.010917 0.009987
10.38020 14.42573 7.36775 -0.013587 -0.005938 0.005377
11.34088 14.32653 6.35053 0.017880 0.010966 0.001952
13.70055 0.20899 5.88957 -0.004104 0.004349 -0.002534
14.41266 1.38070 5.59799 -0.003201 0.004882 0.002935
0.50689 1.37485 4.87741 0.002603 0.014104 0.001649
0.89014 0.13834 4.37228 0.003064 -0.005346 -0.004700
1.85046 14.46794 3.30568 -0.050611 0.003459 -0.001666
0.77016 12.50477 3.97863 -0.045065 -0.030791 0.021966
0.15316 13.65735 4.68623 -0.000770 -0.010231 -0.001919
14.07981 13.63040 5.41563 -0.002641 -0.006463 0.000072
11.08902 13.57298 5.18823 0.000692 -0.003740 -0.010687
9.90671 12.83559 5.05902 0.004673 0.015499 0.005737
8.98540 12.88315 6.09810 -0.021820 -0.007881 0.000662
2.53959 12.30345 2.22215 -0.008442 0.005708 0.002506
2.76837 12.82412 0.94389 -0.003231 0.010715 -0.006298
3.56150 12.12014 0.04317 0.002272 0.009995 -0.005341
3.06214 11.05144 2.57489 0.002586 0.004083 0.010429
3.84682 10.34344 1.66831 0.017527 -0.019447 0.009662
4.12117 10.89201 0.41539 0.010756 -0.015453 -0.023780
5.56852 10.75286 13.63444 -0.013635 -0.016206 0.008580
5.59821 10.24674 12.33514 0.001035 0.004725 -0.000955
6.27419 10.96686 11.34448 -0.004559 0.000507 0.006259
6.27762 11.90970 13.97679 0.009370 -0.012148 -0.032728
6.94292 12.61267 12.97587 0.010878 0.013046 0.007025
6.92543 12.16247 11.65160 -0.004022 -0.001431 0.006960
2.82875 8.29661 10.33235 0.011734 -0.022251 -0.011502
1.00545 8.81435 8.99186 0.016081 -0.021752 -0.005022
0.87473 9.57527 10.27686 -0.000448 0.001769 0.004848
-0.09717 10.47686 10.67909 0.000708 0.001318 0.002084
0.08321 11.03714 11.94725 0.002726 -0.008122 -0.000862
11.81085 10.60756 0.81083 0.026665 -0.050955 -0.010293
10.42125 10.98336 0.99240 -0.048187 -0.010501 0.004932
10.01553 12.29487 1.14956 0.051753 -0.009344 0.008979
11.00547 13.29140 1.18374 -0.014288 0.043082 0.014888
10.96967 0.03771 1.47311 0.123430 -0.089441 -0.008635
13.17063 14.19057 1.27849 -0.016860 0.021892 -0.001730
12.37050 12.95575 1.07228 -0.000081 -0.032949 -0.006682
12.80289 11.66590 0.87605 -0.008594 0.019496 0.004380
1.14977 10.72694 12.78773 -0.000246 -0.000662 -0.002624
2.11444 9.80681 12.35906 -0.003668 -0.000057 -0.003425
1.96471 9.25383 11.09174 -0.004652 0.003788 0.003031
12.65326 1.80622 2.13596 0.013591 0.064102 0.027178
11.92242 2.32507 3.21704 -0.009733 -0.027393 -0.001307
12.35149 3.48152 3.86024 -0.000425 0.002063 0.005061
13.78462 2.48652 1.66817 -0.002526 -0.006227 -0.005465
14.21258 3.64397 2.31597 0.009334 0.003818 -0.006272
13.51432 4.12208 3.42627 -0.010061 -0.009873 -0.002468
13.50946 6.42405 4.17306 0.000116 -0.006343 -0.001601
14.15713 7.37183 4.97322 0.004987 0.001303 0.005806
13.68610 8.68316 4.99563 -0.001342 -0.003886 -0.000169
12.37927 6.76056 3.42820 -0.000807 0.000515 -0.003472
11.91624 8.07973 3.46959 -0.000985 -0.003458 -0.002687
12.57043 9.04474 4.23638 0.002377 -0.005118 0.000753
2.34538 6.46776 14.23056 0.019752 -0.006888 0.014431
1.48648 5.87785 12.13822 0.016104 -0.005422 0.006105
0.34626 6.23312 13.03324 -0.000954 0.000836 0.004183
14.03503 6.35318 12.63878 -0.002547 0.001302 0.000315
13.22458 6.80352 13.68480 0.014295 -0.006678 0.003599
11.58158 8.39329 13.09957 0.001451 -0.046504 0.006827
10.22089 8.73474 12.99915 -0.009537 -0.002427 0.001582
9.83325 10.04746 12.72480 0.004223 -0.007066 -0.000227
10.82037 11.00515 12.49955 0.004518 0.001404 0.003026
10.72419 12.44145 12.28699 0.001489 -0.009290 -0.000586
12.95419 11.85347 12.33929 -0.005149 0.013149 -0.009539
12.18712 10.64325 12.56205 -0.006743 -0.014403 -0.000169
12.59181 9.35428 12.87324 0.008132 0.017333 -0.004688
13.78425 7.08179 -0.03977 -0.002182 -0.000352 -0.000923
0.11272 6.97309 0.32893 0.000386 0.000392 -0.000593
0.85837 6.52483 14.30418 -0.003094 -0.001806 -0.000681
12.49985 14.25050 11.88808 -0.000903 -0.000296 0.000630
11.90637 0.20260 10.89610 0.000523 0.006432 -0.001635
12.21772 1.51578 10.56583 -0.005009 -0.009088 -0.003662
13.54070 0.25004 12.69649 0.002133 0.003979 -0.000494
13.84027 1.56722 12.37613 0.003391 -0.005786 0.006094
13.18604 2.20295 11.31038 0.005406 0.026088 -0.004623
12.99325 4.16509 9.96157 -0.009920 0.009433 -0.013247
13.76992 4.33156 8.81709 0.000255 -0.002985 0.001578
13.24817 5.06478 7.74887 -0.001761 0.001111 -0.001144
11.71902 4.72503 10.07098 -0.001335 -0.001861 0.004751
11.21029 5.45849 8.99476 -0.000692 0.002194 -0.001251
11.97062 5.62471 7.83358 -0.001047 0.003151 0.000347
7.40491 0.25079 2.56876 1.270064 8.904788 1.006662
3.74150 0.68340 12.22432 -0.043068 -0.030863 -0.049756
4.93806 5.29270 6.18987 -0.152297 0.060661 0.064337
8.71178 6.09204 1.00750 -0.020734 0.028101 -0.035171
7.19766 12.67306 7.52703 -0.030418 -0.029194 -0.044332
1.77398 13.05396 3.15375 0.027021 0.002208 -0.008810
2.19321 8.09301 9.11103 -0.014218 0.018584 0.010284
12.30368 0.54365 1.58527 -0.058285 -0.020550 -0.021854
2.62996 6.02880 12.92544 -0.008825 0.003582 -0.008984
12.14735 12.90559 12.18585 0.015336 -0.000069 -0.000758
4.86019 12.35332 4.72842 0.009411 0.002241 -0.008607
1.13250 12.83212 7.74347 -0.003325 -0.003878 0.002657
0.57038 13.31026 10.15313 0.001106 -0.001870 -0.001657
5.09487 -0.01510 8.31758 0.011924 0.002908 0.013570
3.57998 1.35851 6.60310 0.027918 0.011410 -0.024439
5.10068 2.68095 5.10130 0.091039 -0.060066 -0.092046
2.72285 3.91092 0.36041 -0.001977 0.000088 0.001218
2.08404 2.35968 13.47442 -0.002857 0.002390 -0.004996
6.07944 0.75522 13.53267 0.005024 0.006115 -0.014252
6.72918 2.34649 0.41405 -0.011673 0.062472 0.111707
4.25784 7.90367 3.65190 0.000865 0.000138 0.006124
5.64719 6.50148 2.12867 0.000274 -0.020361 0.008490
2.95976 3.18537 2.70970 0.008020 0.011602 -0.005680
1.52270 4.62496 4.17014 -0.003785 0.004572 0.002878
2.15269 6.97584 4.62705 -0.000179 -0.003738 0.003311
8.25551 0.28734 1.98320 0.414763 0.086620 -0.326141
8.13926 3.56649 8.27408 -0.002844 0.002247 -0.009873
9.46187 1.85509 12.23692 -0.002445 0.002546 -0.001853
10.34901 2.45671 14.52929 -0.005234 0.008230 0.003205
7.16085 5.52639 12.13056 -0.002251 -0.004806 -0.000826
5.49570 3.96558 11.66608 0.001250 0.001202 0.002350
3.72219 5.00149 10.21158 0.002585 -0.001771 0.001892
8.63381 6.16078 5.57990 -0.006980 -0.012571 -0.004195
9.02101 5.04087 3.42646 -0.065888 -0.029531 -0.008340
7.84003 8.63836 1.35011 -0.004075 -0.007024 -0.005331
7.37174 9.73422 3.54705 0.001874 -0.025241 0.007337
8.43259 9.19370 10.27763 0.000885 -0.004872 0.000661
6.89787 8.73831 8.36307 -0.000382 -0.007772 -0.001132
10.25872 8.80031 5.66577 -0.003688 -0.007388 -0.000337
11.78514 9.23388 7.56028 0.000254 -0.002559 0.000021
10.88532 9.43616 9.88795 0.000185 -0.002707 0.000213
4.64877 5.64588 5.27345 0.011392 -0.007380 -0.001157
10.62636 0.37756 8.29535 -0.003050 0.002120 -0.002110
14.03329 2.32655 5.98311 -0.000865 0.001887 -0.002214
1.03854 2.28638 4.60646 -0.003674 0.007250 -0.004072
13.56774 12.70820 5.68768 -0.000158 -0.003901 0.000150
11.81855 13.55399 4.38142 -0.001729 0.000889 -0.001135
9.72032 12.24179 4.16304 0.021642 -0.018114 0.001549
3.67200 12.46162 14.08477 -0.004604 0.000926 -0.001603
2.33415 13.77784 0.65058 -0.002621 0.002330 -0.004050
2.85322 10.63172 3.55751 -0.006600 -0.011828 0.000753
4.26262 9.36874 1.91797 -0.004829 -0.012619 0.001521
6.28170 10.58305 10.32209 0.000970 -0.003857 0.001657
5.09212 9.31040 12.09925 -0.000880 -0.004308 0.001939
6.37062 12.33586 -0.01487 -0.015370 -0.011856 -0.040797
7.49950 13.51455 13.22862 -0.000034 0.003702 -0.009535
7.42767 12.74449 10.88105 0.001112 0.001412 0.005231
6.32610 12.35425 7.93937 0.004922 -0.013115 0.011898
14.09941 10.70405 9.93707 -0.001894 -0.002529 0.000179
9.69430 10.17071 0.99738 0.003555 -0.007728 0.000550
8.95790 12.53447 1.28500 0.051096 -0.018961 -0.042686
13.86131 11.40731 0.81621 -0.002600 -0.001476 -0.000843
1.23233 11.21786 13.75728 -0.005206 -0.002283 -0.003522
2.95460 9.54994 13.00470 -0.004177 -0.005844 -0.002593
11.79829 3.87515 4.71360 -0.012829 -0.004591 -0.008403
11.02209 1.81923 3.56058 -0.026698 0.031655 -0.001597
14.34810 2.09183 0.82552 0.002194 0.004814 -0.002325
0.07040 4.21031 2.08127 0.002344 -0.001665 0.000246
14.21254 9.42091 5.59919 -0.000754 -0.002672 0.002455
-0.01132 7.12463 5.66532 0.000929 -0.001064 -0.002477
11.86196 6.01477 2.82423 -0.012069 -0.005071 -0.002305
11.04183 8.34732 2.87706 -0.004803 -0.007452 0.002649
12.21940 10.07763 4.23454 -0.001741 0.000988 0.001199
2.50486 7.36566 8.43984 0.016333 -0.034316 -0.025081
13.63405 6.19054 11.63898 -0.000989 -0.001886 -0.000747
9.47047 7.96753 13.18466 -0.002622 -0.004860 0.002263
8.77757 10.32005 12.69877 0.001970 -0.004752 -0.000889
13.63994 9.08419 12.96413 -0.000219 -0.003344 -0.000221
13.09780 7.43104 0.72829 -0.000174 -0.007077 0.000698
0.51208 7.18301 1.32213 0.001447 -0.004764 0.002080
11.71525 2.00915 9.73547 -0.002053 0.002979 0.002156
11.07275 14.34952 10.27307 -0.001011 -0.000389 0.001919
14.00163 14.44519 13.44824 -0.000795 0.000346 -0.000156
14.59555 2.11545 12.93824 -0.000838 0.000138 0.000837
13.84873 5.21437 6.85150 0.000457 -0.000034 -0.000921
14.77693 3.91491 8.78749 0.002123 0.001872 0.000465
11.14427 4.59156 10.98905 -0.004198 -0.001599 0.001498
10.22398 5.91877 9.07192 -0.002419 -0.004448 -0.000885
11.57888 6.21367 7.00378 -0.003010 -0.004140 -0.001716
3.57138 6.03858 12.54076 0.003688 -0.010435 0.002021
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 1 DIRECTION 2 : -0.116 -1.499 0.275
rigid augmentation : -0.000 -0.627 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.116 -6.872 0.275
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 3/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 6( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11830141
-V(xc)+E(xc) XCENC = 0.14648693
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25916464
---------------------------------------------------
free energy TOTEN = -0.23097913 eV
energy without entropy = -0.23097913
----------------------------------------- Iteration 6( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12558E+01 rms(broyden)= 0.12347E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11830141
-V(xc)+E(xc) XCENC = 0.14648693
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25362205
---------------------------------------------------
free energy TOTEN = -0.22543653 eV
energy without entropy = -0.22543653
----------------------------------------- Iteration 6( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483249; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483183; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.65340E+00 rms(broyden)= 0.65194E+00
rms(prec ) = 0.69129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
1.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12708469
-V(xc)+E(xc) XCENC = 0.15693945
PAW double counting = 0.00094059 -0.00094211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24615203
---------------------------------------------------
free energy TOTEN = -0.21629880 eV
energy without entropy = -0.21629880
----------------------------------------- Iteration 6( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483288; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483143; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14313E+00 rms(broyden)= 0.14283E+00
rms(prec ) = 0.15179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
1.1327 2.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13509004
-V(xc)+E(xc) XCENC = 0.16683802
PAW double counting = 0.00438009 -0.00438638
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23981877
---------------------------------------------------
free energy TOTEN = -0.20807707 eV
energy without entropy = -0.20807707
----------------------------------------- Iteration 6( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483305; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483126; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.62928E-01 rms(broyden)= 0.62862E-01
rms(prec ) = 0.68397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
2.4280 1.6909 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13516558
-V(xc)+E(xc) XCENC = 0.16708806
PAW double counting = 0.00531801 -0.00532568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23980010
---------------------------------------------------
free energy TOTEN = -0.20788530 eV
energy without entropy = -0.20788530
----------------------------------------- Iteration 6( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483311; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483120; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11864E-01 rms(broyden)= 0.11835E-01
rms(prec ) = 0.14980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
2.5409 1.7912 1.1600 0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13487727
-V(xc)+E(xc) XCENC = 0.16680676
PAW double counting = 0.00586949 -0.00587780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24004105
---------------------------------------------------
free energy TOTEN = -0.20811987 eV
energy without entropy = -0.20811987
----------------------------------------- Iteration 6( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483317; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483114; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.54386E-02 rms(broyden)= 0.54310E-02
rms(prec ) = 0.77918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.5548 1.8681 1.4868 0.8605 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13483054
-V(xc)+E(xc) XCENC = 0.16673433
PAW double counting = 0.00592976 -0.00593811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24007443
---------------------------------------------------
free energy TOTEN = -0.20817899 eV
energy without entropy = -0.20817899
----------------------------------------- Iteration 6( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483314; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483118; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.28890E-02 rms(broyden)= 0.28855E-02
rms(prec ) = 0.47305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
2.5586 2.2402 1.6976 1.0419 0.7647 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13483212
-V(xc)+E(xc) XCENC = 0.16671675
PAW double counting = 0.00592211 -0.00593043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24006907
---------------------------------------------------
free energy TOTEN = -0.20819275 eV
energy without entropy = -0.20819275
----------------------------------------- Iteration 6( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483322; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483109; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17525E-02 rms(broyden)= 0.17469E-02
rms(prec ) = 0.29622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
2.6881 2.5049 1.7268 1.1565 0.9246 0.8043 0.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13483860
-V(xc)+E(xc) XCENC = 0.16670847
PAW double counting = 0.00591627 -0.00592456
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24006054
---------------------------------------------------
free energy TOTEN = -0.20819896 eV
energy without entropy = -0.20819896
k-point 1 : 0.0000 0.0000 0.0000
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490 -0.0155 0.00000
491 -0.0129 0.00000
492 0.0227 0.00000
493 0.0377 0.00000
494 0.0065 0.00000
495 0.0010 0.00000
496 0.0109 0.00000
497 0.0157 0.00000
498 0.0129 0.00000
499 0.0046 0.00000
500 -0.0136 0.00000
501 0.0096 0.00000
502 0.0133 0.00000
503 0.0036 0.00000
504 0.0510 0.00000
505 0.0100 0.00000
506 0.0356 0.00000
507 0.0076 0.00000
508 0.0345 0.00000
509 0.0118 0.00000
510 -0.0163 0.00000
511 -0.0001 0.00000
512 0.0098 0.00000
513 0.1687 0.00000
514 0.0778 0.00000
515 -0.0286 0.00000
516 0.0193 0.00000
517 -0.0089 0.00000
518 0.0375 0.00000
519 0.0124 0.00000
520 0.0114 0.00000
521 0.0468 0.00000
522 0.0192 0.00000
523 -0.0202 0.00000
524 0.0348 0.00000
525 0.0536 0.00000
526 -0.0101 0.00000
527 -0.0072 0.00000
528 -0.0043 0.00000
529 0.0011 0.00000
530 -0.0027 0.00000
531 0.0350 0.00000
532 -0.0186 0.00000
533 -0.0150 0.00000
534 0.0167 0.00000
535 0.0174 0.00000
536 -0.0512 0.00000
537 0.0104 0.00000
538 0.0009 0.00000
539 0.0335 0.00000
540 -0.0418 0.00000
541 -0.0078 0.00000
542 -0.0239 0.00000
543 0.0244 0.00000
544 -0.0011 0.00000
545 0.0086 0.00000
546 -0.0130 0.00000
547 0.0001 0.00000
548 -0.0086 0.00000
549 0.0139 0.00000
550 -0.0185 0.00000
551 0.0030 0.00000
552 -0.0219 0.00000
553 -0.0012 0.00000
554 0.0057 0.00000
555 0.0119 0.00000
556 0.0115 0.00000
557 -0.0037 0.00000
558 -0.0420 0.00000
559 -0.0496 0.00000
560 -0.0155 0.00000
561 0.0110 0.00000
562 -0.0117 0.00000
563 -0.0089 0.00000
564 -0.0066 0.00000
565 -0.0119 0.00000
566 -0.0018 0.00000
567 -0.0085 0.00000
568 -0.0171 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 1 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
4.23479 7.44307 -3.10741
7.44322 7.52261 -5.18816
-3.10719 -5.18805 1.38746
POSITION FORCE-CONSTANT FOR ION 1 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 5.279757 7.630255 -6.201438
6.91212 12.64202 2.47850 0.205790 0.351490 0.050683
3.30114 13.37095 6.54526 -0.176078 -0.039975 0.178825
1.58211 14.48371 12.77615 0.001832 0.009742 0.022438
5.66537 1.17627 10.96933 0.000918 0.002506 0.022387
5.21834 4.06796 1.48534 0.182931 -0.146150 0.037658
3.10052 6.07421 7.38022 -0.026289 0.015328 0.013718
7.00621 4.35706 5.61532 -0.056807 0.177605 0.165757
7.95648 3.23705 10.79214 0.033783 -0.011713 0.070494
10.46410 4.64492 1.65089 0.001033 -0.019277 0.006502
7.14046 7.15171 14.59836 0.005479 -0.011547 0.001485
7.56563 8.55524 5.89892 0.005083 -0.002585 -0.015212
7.08709 11.41785 5.56091 0.016209 -0.008511 0.001663
7.87589 14.15857 9.20561 0.002439 0.006663 0.018241
12.55273 0.37948 6.64386 -0.000089 0.003121 0.002587
2.68650 0.52679 2.77040 -0.024606 -0.003916 -0.014227
0.46815 11.32224 4.06449 -0.005247 -0.010813 -0.002804
4.82497 10.05974 14.58369 0.008233 -0.004719 -0.011589
3.88877 7.78641 10.68470 0.002438 -0.000609 0.005752
0.24402 8.81852 8.03446 0.000933 -0.000295 0.004888
12.14378 9.39982 0.59570 -0.004883 0.010915 0.004230
9.96516 0.75406 1.54958 -0.096215 0.076915 -0.007312
14.38940 14.31921 1.27489 -0.020080 0.002294 -0.003314
14.08625 5.15619 4.15751 -0.000787 -0.005583 -0.005489
3.26092 6.85370 0.04397 0.006323 -0.003089 0.005442
1.46944 5.54052 10.95839 -0.001180 0.002250 0.013679
11.87646 7.09844 13.40931 -0.000697 -0.000415 0.001334
9.80663 13.22778 12.20053 0.004769 -0.004635 0.003841
14.26176 12.03870 12.26813 -0.017112 0.002826 0.003291
13.56389 3.49200 11.05340 0.000159 -0.005961 0.005916
6.94073 1.39539 3.23779 -4.430974 -7.246184 8.686320
6.69807 13.76927 2.91821 -0.899859 -0.164563 0.162880
5.73006 14.19730 3.98090 -0.317408 0.123988 0.186354
4.89931 13.43949 4.79360 -0.005559 -0.188726 0.135933
4.14177 14.13787 5.74256 0.137325 -0.000294 -0.150087
3.08834 13.71051 7.86363 0.056818 -0.045289 -0.147366
1.84945 13.32218 8.40267 -0.020731 -0.003076 0.038328
1.54259 13.57888 9.74126 -0.004695 -0.010441 -0.018772
2.49606 14.22376 10.52246 0.001353 0.016647 0.048475
2.52949 -0.01532 12.00083 -0.040367 -0.032185 -0.059003
4.56728 0.65488 11.07201 0.013534 -0.014389 -0.055403
3.72340 14.60059 9.97406 0.010134 0.006140 -0.005312
4.05908 14.35418 8.65308 0.015752 0.018287 0.029868
4.22965 0.85440 5.88760 0.067105 -0.051312 0.023248
5.07414 1.59449 5.05825 0.196640 -0.036275 -0.157448
5.88016 0.90440 4.16291 -1.392109 -2.451376 -0.861644
4.04391 1.46060 13.38077 0.008940 -0.010961 -0.027012
3.08155 2.32560 13.91170 0.012560 0.007386 0.019846
3.39216 3.15733 14.98597 0.009038 -0.001256 -0.008384
5.32635 1.42589 13.94171 0.043072 -0.039804 -0.013898
5.73010 2.34468 -0.02139 -0.100946 0.024418 0.083256
4.76818 3.21885 0.50108 -0.024877 0.003530 -0.030199
4.36192 4.78614 2.30430 -0.102352 0.110849 0.127433
4.74635 6.09826 2.58849 -0.001649 -0.025670 -0.022105
3.95336 6.87997 3.42936 -0.010229 0.005895 0.002165
3.22089 4.22932 2.89355 0.017925 -0.005908 -0.026885
2.42816 5.03247 3.72017 -0.000781 0.006731 -0.005021
2.77735 6.36095 3.98043 0.009509 -0.005962 -0.012827
4.18722 5.48975 7.34636 0.034664 -0.014780 -0.061439
6.16769 4.66812 6.44669 0.129083 -0.062960 -0.082090
6.18888 4.44474 7.91424 -0.019996 -0.010177 0.009792
7.18922 3.89859 8.69198 0.001003 0.002107 0.015773
6.93271 3.79430 10.06494 -0.035990 0.027797 -0.046446
8.27940 3.64007 12.06486 -0.010295 -0.017471 -0.066550
9.16911 2.78014 12.73449 0.003935 -0.009615 0.001747
9.65997 3.11174 13.99701 0.000438 -0.009965 -0.006839
9.20100 4.28941 14.57782 -0.001926 -0.002916 0.014021
9.59567 4.97547 0.85859 0.010495 0.042727 -0.015751
7.91384 6.23031 14.83245 -0.003516 0.020353 -0.007495
8.29243 5.11441 13.92044 -0.013552 0.003247 -0.017862
7.83424 4.84145 12.64225 -0.000991 0.014922 0.015409
5.68755 4.15554 10.61083 0.005513 -0.001470 -0.001919
4.69421 4.71898 9.80326 -0.001520 0.000028 0.001510
4.97468 4.88772 8.45116 0.013787 -0.007489 0.007381
8.50706 6.78048 2.23805 -0.000907 0.021292 0.027941
8.71780 6.08333 3.43724 0.000943 -0.002583 -0.009146
8.48207 6.70954 4.65263 0.000950 -0.003002 0.005396
8.03896 8.10350 2.27579 -0.001811 0.003935 -0.003962
7.76342 8.71700 3.50377 -0.001144 0.001684 -0.007489
7.98211 8.00951 4.68533 -0.002033 0.001151 0.014781
8.48382 8.75262 6.90546 0.000985 -0.000411 0.003305
7.97079 8.86115 8.20508 -0.002040 -0.000652 -0.000372
8.83820 9.11272 9.26833 0.000308 -0.000527 -0.002755
9.85753 8.89302 6.67462 -0.002227 -0.000455 0.000815
10.71366 9.14193 7.75034 0.000656 -0.000156 -0.000063
10.21227 9.25451 9.04918 -0.001181 -0.000524 -0.001271
7.67737 12.20295 6.28514 -0.022564 0.001464 -0.005748
8.06017 13.58301 8.14076 -0.016353 -0.012482 -0.022831
9.22149 13.69194 7.21567 0.002402 0.001642 -0.003206
10.38020 14.42573 7.36775 -0.000894 -0.004548 -0.004539
11.34088 14.32653 6.35053 -0.003786 0.000106 -0.000009
13.70055 0.20899 5.88957 0.001294 -0.003514 -0.000141
14.41266 1.38070 5.59799 0.002066 -0.001430 -0.003195
0.50689 1.37485 4.87741 -0.001583 -0.002582 -0.001248
0.89014 0.13834 4.37228 0.001012 -0.000818 -0.000408
1.85046 14.46794 3.30568 0.032490 0.017935 0.006720
0.77016 12.50477 3.97863 0.016020 0.012038 -0.000705
0.15316 13.65735 4.68623 0.003761 0.002327 -0.003251
14.07981 13.63040 5.41563 -0.002063 0.002531 0.000331
11.08902 13.57298 5.18823 0.000017 0.002262 0.000167
9.90671 12.83559 5.05902 -0.003450 0.004232 0.006215
8.98540 12.88315 6.09810 0.001894 0.004305 -0.000750
2.53959 12.30345 2.22215 -0.006640 0.004686 0.010971
2.76837 12.82412 0.94389 -0.000786 -0.002644 0.004214
3.56150 12.12014 0.04317 0.002651 -0.002682 -0.001909
3.06214 11.05144 2.57489 -0.004539 0.001062 0.001079
3.84682 10.34344 1.66831 0.000238 0.003852 -0.004459
4.12117 10.89201 0.41539 -0.007385 0.006735 0.009219
5.56852 10.75286 13.63444 -0.004773 -0.005139 0.005583
5.59821 10.24674 12.33514 0.002954 0.002425 0.000478
6.27419 10.96686 11.34448 0.000966 -0.001200 -0.000142
6.27762 11.90970 13.97679 0.000809 0.001198 0.000426
6.94292 12.61267 12.97587 -0.004977 -0.004915 -0.000974
6.92543 12.16247 11.65160 0.002201 0.002130 -0.002040
2.82875 8.29661 10.33235 -0.003326 -0.000261 -0.011867
1.00545 8.81435 8.99186 0.001790 -0.001112 -0.006127
0.87473 9.57527 10.27686 -0.000817 0.001628 0.002635
-0.09717 10.47686 10.67909 -0.000487 0.000666 0.001102
0.08321 11.03714 11.94725 0.008230 -0.008253 -0.002572
11.81085 10.60756 0.81083 -0.000660 -0.013282 -0.001463
10.42125 10.98336 0.99240 -0.004118 0.004184 0.000441
10.01553 12.29487 1.14956 0.000437 -0.008873 -0.001495
11.00547 13.29140 1.18374 -0.016745 0.029740 0.003452
10.96967 0.03771 1.47311 0.095761 -0.057097 -0.005997
13.17063 14.19057 1.27849 0.022210 -0.012798 0.000273
12.37050 12.95575 1.07228 0.006210 -0.007189 -0.000043
12.80289 11.66590 0.87605 -0.001265 0.009666 0.002086
1.14977 10.72694 12.78773 -0.001279 0.001180 0.001162
2.11444 9.80681 12.35906 -0.001154 -0.000086 -0.000838
1.96471 9.25383 11.09174 -0.001914 0.002274 0.001423
12.65326 1.80622 2.13596 0.003893 0.012811 0.005634
11.92242 2.32507 3.21704 -0.002788 -0.005392 -0.000703
12.35149 3.48152 3.86024 -0.001211 0.002325 0.000604
13.78462 2.48652 1.66817 0.001213 -0.000417 -0.003233
14.21258 3.64397 2.31597 -0.001355 -0.001652 -0.002045
13.51432 4.12208 3.42627 -0.000867 -0.000041 0.003124
13.50946 6.42405 4.17306 -0.000903 0.000740 0.000519
14.15713 7.37183 4.97322 -0.001093 -0.000430 -0.001794
13.68610 8.68316 4.99563 0.000538 0.000994 -0.000250
12.37927 6.76056 3.42820 -0.000261 -0.000382 -0.001742
11.91624 8.07973 3.46959 0.000690 0.000645 -0.000128
12.57043 9.04474 4.23638 -0.000972 0.000381 -0.001995
2.34538 6.46776 14.23056 -0.009157 0.003235 -0.012316
1.48648 5.87785 12.13822 -0.008996 -0.002096 -0.020612
0.34626 6.23312 13.03324 -0.001214 0.000563 0.000483
14.03503 6.35318 12.63878 -0.000358 -0.000445 -0.001179
13.22458 6.80352 13.68480 0.003018 -0.000324 0.000375
11.58158 8.39329 13.09957 -0.003197 0.002444 -0.002858
10.22089 8.73474 12.99915 0.004981 -0.000254 0.001016
9.83325 10.04746 12.72480 -0.001264 0.002514 -0.001075
10.82037 11.00515 12.49955 0.000461 -0.010003 0.003111
10.72419 12.44145 12.28699 -0.001767 0.007356 -0.002893
12.95419 11.85347 12.33929 0.014754 0.011356 -0.006036
12.18712 10.64325 12.56205 -0.007079 -0.009398 0.001121
12.59181 9.35428 12.87324 -0.000482 0.001869 -0.002143
13.78425 7.08179 -0.03977 -0.001080 0.000466 -0.000182
0.11272 6.97309 0.32893 -0.000459 0.000594 0.001472
0.85837 6.52483 14.30418 -0.000453 0.000733 0.000166
12.49985 14.25050 11.88808 0.000408 0.003107 -0.000073
11.90637 0.20260 10.89610 -0.001933 0.000845 -0.001000
12.21772 1.51578 10.56583 -0.002007 -0.000762 -0.000137
13.54070 0.25004 12.69649 0.000858 -0.000553 0.001475
13.84027 1.56722 12.37613 -0.001552 -0.001866 0.000502
13.18604 2.20295 11.31038 0.001720 0.003818 -0.002291
12.99325 4.16509 9.96157 -0.001506 0.003255 -0.006810
13.76992 4.33156 8.81709 0.000805 -0.000967 0.001147
13.24817 5.06478 7.74887 -0.001930 0.000014 0.000696
11.71902 4.72503 10.07098 0.001191 0.000285 -0.001788
11.21029 5.45849 8.99476 -0.001511 0.000957 -0.000101
11.97062 5.62471 7.83358 0.000281 -0.000653 0.000895
7.40491 0.25079 2.56876 1.155481 2.299074 -2.128012
3.74150 0.68340 12.22432 0.029406 0.021976 0.047750
4.93806 5.29270 6.18987 -0.069490 0.034114 0.044736
8.71178 6.09204 1.00750 -0.001110 -0.012995 -0.007160
7.19766 12.67306 7.52703 0.018280 0.000095 0.008743
1.77398 13.05396 3.15375 -0.010158 -0.012229 -0.003888
2.19321 8.09301 9.11103 -0.001235 0.004238 0.009893
12.30368 0.54365 1.58527 -0.037140 0.005525 0.000883
2.62996 6.02880 12.92544 0.007082 -0.002280 0.010918
12.14735 12.90559 12.18585 0.003757 -0.000661 0.001566
4.86019 12.35332 4.72842 -0.016365 -0.018259 0.063118
1.13250 12.83212 7.74347 0.001908 0.002035 -0.001321
0.57038 13.31026 10.15313 -0.001015 0.000871 -0.000028
5.09487 -0.01510 8.31758 -0.007006 0.001666 -0.009839
3.57998 1.35851 6.60310 -0.011042 0.002988 0.006619
5.10068 2.68095 5.10130 0.000642 0.017601 -0.041798
2.72285 3.91092 0.36041 0.008597 -0.000466 0.004451
2.08404 2.35968 13.47442 0.002921 -0.001984 0.000919
6.07944 0.75522 13.53267 -0.004867 -0.004649 -0.002166
6.72918 2.34649 0.41405 0.029276 -0.003178 -0.090715
4.25784 7.90367 3.65190 0.001068 -0.002010 -0.000296
5.64719 6.50148 2.12867 0.002337 0.007754 0.001252
2.95976 3.18537 2.70970 -0.000148 -0.005529 0.010197
1.52270 4.62496 4.17014 0.003564 -0.002547 -0.000766
2.15269 6.97584 4.62705 0.001631 -0.000267 0.001027
8.25551 0.28734 1.98320 0.128804 -0.304732 0.053899
8.13926 3.56649 8.27408 -0.003470 -0.002688 -0.006662
9.46187 1.85509 12.23692 0.001131 0.000476 -0.002486
10.34901 2.45671 14.52929 0.009942 -0.000883 -0.003793
7.16085 5.52639 12.13056 0.000136 -0.001596 -0.003109
5.49570 3.96558 11.66608 -0.002142 0.001080 -0.002896
3.72219 5.00149 10.21158 0.002225 -0.000127 -0.001009
8.63381 6.16078 5.57990 -0.004088 -0.006256 -0.002922
9.02101 5.04087 3.42646 0.002159 -0.005448 0.017315
7.84003 8.63836 1.35011 0.000053 0.002194 0.000477
7.37174 9.73422 3.54705 -0.000608 0.000610 0.001972
8.43259 9.19370 10.27763 -0.001020 0.000233 -0.000117
6.89787 8.73831 8.36307 -0.000064 0.000069 -0.001082
10.25872 8.80031 5.66577 0.000260 0.000839 0.000219
11.78514 9.23388 7.56028 -0.000297 0.000520 -0.000089
10.88532 9.43616 9.88795 0.000818 0.000296 -0.000545
4.64877 5.64588 5.27345 0.009541 -0.012599 0.024031
10.62636 0.37756 8.29535 -0.001362 0.000872 -0.002675
14.03329 2.32655 5.98311 -0.000183 -0.001050 0.000578
1.03854 2.28638 4.60646 0.002566 -0.003840 0.003063
13.56774 12.70820 5.68768 -0.000088 0.001002 0.000294
11.81855 13.55399 4.38142 0.001178 0.000146 0.002156
9.72032 12.24179 4.16304 0.000267 -0.001356 0.001815
3.67200 12.46162 14.08477 -0.001128 -0.001896 -0.001617
2.33415 13.77784 0.65058 -0.000776 -0.001636 0.002168
2.85322 10.63172 3.55751 0.002198 0.005065 -0.000646
4.26262 9.36874 1.91797 -0.000075 0.001242 -0.000365
6.28170 10.58305 10.32209 -0.000415 0.002010 0.000515
5.09212 9.31040 12.09925 -0.001111 0.000448 -0.000901
6.37062 12.33586 -0.01487 -0.001601 -0.002082 -0.001112
7.49950 13.51455 13.22862 0.003386 -0.000319 -0.001887
7.42767 12.74449 10.88105 -0.001081 0.001198 -0.003309
6.32610 12.35425 7.93937 -0.005037 0.007810 -0.009430
14.09941 10.70405 9.93707 0.000784 0.000789 -0.001547
9.69430 10.17071 0.99738 0.000374 0.000948 0.000101
8.95790 12.53447 1.28500 0.002036 -0.002056 -0.002434
13.86131 11.40731 0.81621 -0.000478 0.001033 0.000808
1.23233 11.21786 13.75728 0.000951 0.000438 0.000330
2.95460 9.54994 13.00470 -0.000160 0.000920 0.000020
11.79829 3.87515 4.71360 -0.002747 -0.003392 -0.001088
11.02209 1.81923 3.56058 -0.003960 0.004754 0.010139
14.34810 2.09183 0.82552 0.000115 -0.000723 -0.000059
0.07040 4.21031 2.08127 -0.001006 -0.000180 0.000103
14.21254 9.42091 5.59919 0.000103 0.000737 -0.000817
-0.01132 7.12463 5.66532 -0.000316 -0.000064 0.000832
11.86196 6.01477 2.82423 0.002047 0.000978 0.002491
11.04183 8.34732 2.87706 -0.000600 0.000567 -0.000055
12.21940 10.07763 4.23454 -0.000061 0.000332 0.000628
2.50486 7.36566 8.43984 0.006947 -0.009749 -0.009533
13.63405 6.19054 11.63898 -0.000004 -0.000283 -0.001023
9.47047 7.96753 13.18466 0.000366 0.001156 -0.001443
8.77757 10.32005 12.69877 -0.000325 0.000204 -0.000961
13.63994 9.08419 12.96413 -0.000151 0.000770 -0.000843
13.09780 7.43104 0.72829 0.000340 0.000460 0.000879
0.51208 7.18301 1.32213 -0.001143 0.000797 -0.000250
11.71525 2.00915 9.73547 0.000158 -0.000955 -0.001598
11.07275 14.34952 10.27307 0.000014 0.000584 -0.002631
14.00163 14.44519 13.44824 0.000568 -0.000409 -0.000703
14.59555 2.11545 12.93824 -0.001072 -0.000285 -0.000596
13.84873 5.21437 6.85150 0.000150 -0.000883 0.000666
14.77693 3.91491 8.78749 -0.000030 -0.000661 -0.001290
11.14427 4.59156 10.98905 0.000165 0.000213 -0.000886
10.22398 5.91877 9.07192 -0.000567 -0.000959 -0.001494
11.57888 6.21367 7.00378 -0.001036 -0.000912 0.000379
3.57138 6.03858 12.54076 -0.000061 0.003894 -0.005625
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 1 DIRECTION 3 : 0.156 0.161 -0.802
rigid augmentation : 0.000 0.000 -0.627
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.156 0.161 -6.176
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 4/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 7( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11804629
-V(xc)+E(xc) XCENC = 0.14528734
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26114369
---------------------------------------------------
free energy TOTEN = -0.23390264 eV
energy without entropy = -0.23390264
----------------------------------------- Iteration 7( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.12609E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11804629
-V(xc)+E(xc) XCENC = 0.14528734
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25419085
---------------------------------------------------
free energy TOTEN = -0.22694980 eV
energy without entropy = -0.22694980
----------------------------------------- Iteration 7( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483097; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483334; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.62467E+00 rms(broyden)= 0.62329E+00
rms(prec ) = 0.66393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
1.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12672408
-V(xc)+E(xc) XCENC = 0.15559475
PAW double counting = 0.00135743 -0.00135912
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24685230
---------------------------------------------------
free energy TOTEN = -0.21798331 eV
energy without entropy = -0.21798331
----------------------------------------- Iteration 7( 4) ---------------------------------------
BZINTS: Fermi energy: -0.482903; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483528; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13916E+00 rms(broyden)= 0.13888E+00
rms(prec ) = 0.14804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
1.1364 2.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13478735
-V(xc)+E(xc) XCENC = 0.16565627
PAW double counting = 0.00646098 -0.00646787
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24049457
---------------------------------------------------
free energy TOTEN = -0.20963253 eV
energy without entropy = -0.20963253
----------------------------------------- Iteration 7( 5) ---------------------------------------
BZINTS: Fermi energy: -0.482811; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483620; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.60651E-01 rms(broyden)= 0.60582E-01
rms(prec ) = 0.66318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
2.4097 1.6945 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13491648
-V(xc)+E(xc) XCENC = 0.16599408
PAW double counting = 0.00789592 -0.00790436
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24044079
---------------------------------------------------
free energy TOTEN = -0.20937164 eV
energy without entropy = -0.20937164
----------------------------------------- Iteration 7( 6) ---------------------------------------
BZINTS: Fermi energy: -0.482772; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483659; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13373E-01 rms(broyden)= 0.13345E-01
rms(prec ) = 0.17077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.5224 1.7920 1.1167 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13464772
-V(xc)+E(xc) XCENC = 0.16574296
PAW double counting = 0.00868527 -0.00869439
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24066893
---------------------------------------------------
free energy TOTEN = -0.20958280 eV
energy without entropy = -0.20958280
----------------------------------------- Iteration 7( 7) ---------------------------------------
BZINTS: Fermi energy: -0.482716; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483715; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.79677E-02 rms(broyden)= 0.79443E-02
rms(prec ) = 0.10916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
2.5558 1.8424 1.3237 0.7382 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13460490
-V(xc)+E(xc) XCENC = 0.16567873
PAW double counting = 0.00879051 -0.00879966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24070025
---------------------------------------------------
free energy TOTEN = -0.20963558 eV
energy without entropy = -0.20963558
----------------------------------------- Iteration 7( 8) ---------------------------------------
BZINTS: Fermi energy: -0.482724; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483707; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.41799E-02 rms(broyden)= 0.41628E-02
rms(prec ) = 0.66839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.5532 2.0632 1.6498 1.0149 0.7861 0.5274
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13459927
-V(xc)+E(xc) XCENC = 0.16565967
PAW double counting = 0.00879430 -0.00880345
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24070218
---------------------------------------------------
free energy TOTEN = -0.20965093 eV
energy without entropy = -0.20965093
----------------------------------------- Iteration 7( 9) ---------------------------------------
BZINTS: Fermi energy: -0.482697; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483734; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19053E-02 rms(broyden)= 0.19016E-02
rms(prec ) = 0.37523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.6595 2.4588 1.7304 1.1369 0.9482 0.8106 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13460359
-V(xc)+E(xc) XCENC = 0.16564582
PAW double counting = 0.00877616 -0.00878527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24069483
---------------------------------------------------
free energy TOTEN = -0.20966171 eV
energy without entropy = -0.20966171
----------------------------------------- Iteration 7( 10) ---------------------------------------
BZINTS: Fermi energy: -0.482681; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483751; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.97294E-03 rms(broyden)= 0.97148E-03
rms(prec ) = 0.19723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1267 2.5235 1.7678 1.4389 1.0722 0.7896 0.7896 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13461218
-V(xc)+E(xc) XCENC = 0.16564200
PAW double counting = 0.00877134 -0.00878044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24068521
---------------------------------------------------
free energy TOTEN = -0.20966448 eV
energy without entropy = -0.20966448
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0555 0.00000
2 0.0163 0.00000
3 -0.1692 0.00000
4 0.0486 0.00000
5 -0.0033 0.00000
6 0.0240 0.00000
7 0.0846 0.00000
8 -0.0364 0.00000
9 -0.0037 0.00000
10 -0.0446 0.00000
11 -0.0567 0.00000
12 0.0319 0.00000
13 -0.0195 0.00000
14 -0.0123 0.00000
15 0.0325 0.00000
16 0.0186 0.00000
17 -0.0662 0.00000
18 0.0233 0.00000
19 0.0770 0.00000
20 -0.0022 0.00000
21 -0.0428 0.00000
22 0.7498 0.00000
23 0.0706 0.00000
24 0.2473 0.00000
25 -0.0022 0.00000
26 -0.0689 0.00000
27 0.0227 0.00000
28 0.1087 0.00000
29 0.9836 0.00000
30 0.0746 0.00000
31 0.0909 0.00000
32 -0.0458 0.00000
33 -0.0039 0.00000
34 -0.0727 0.00000
35 0.0290 0.00000
36 0.0244 0.00000
37 0.0000 0.00000
38 -0.0305 0.00000
39 0.0763 0.00000
40 0.4485 0.00000
41 0.0662 0.00000
42 0.0092 0.00000
43 -0.0846 0.00000
44 -0.0047 0.00000
45 0.0014 0.00000
46 0.0220 0.00000
47 0.0206 0.00000
48 -0.0072 0.00000
49 0.0373 0.00000
50 -0.2678 0.00000
51 0.0799 0.00000
52 -0.0522 0.00000
53 0.0204 0.00000
54 -0.0740 0.00000
55 0.0333 0.00000
56 -0.0401 0.00000
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60 0.0408 0.00000
61 0.0525 0.00000
62 0.0256 0.00000
63 -0.0260 0.00000
64 -0.0912 0.00000
65 0.0060 0.00000
66 0.0051 0.00000
67 0.0519 0.00000
68 0.0483 0.00000
69 0.0395 0.00000
70 -0.0919 0.00000
71 -0.0137 0.00000
72 -0.0190 0.00000
73 0.0199 0.00000
74 -0.2208 0.00000
75 -0.0558 0.00000
76 0.1016 0.00000
77 0.0007 0.00000
78 0.0267 0.00000
79 -0.2786 0.00000
80 0.0079 0.00000
81 0.0346 0.00000
82 -0.0752 0.00000
83 -0.0504 0.00000
84 0.0132 0.00000
85 -0.0438 0.00000
86 0.0265 0.00000
87 0.0221 0.00000
88 0.1386 0.00000
89 -0.0550 0.00000
90 0.0116 0.00000
91 -0.0331 0.00000
92 0.0357 0.00000
93 0.0051 0.00000
94 0.0025 0.00000
95 0.0685 0.00000
96 0.0366 0.00000
97 -0.0588 0.00000
98 0.0179 0.00000
99 -0.0343 0.00000
100 0.0221 0.00000
101 0.0668 0.00000
102 0.0390 0.00000
103 -0.0069 0.00000
104 0.0026 0.00000
105 -0.1178 0.00000
106 -0.0051 0.00000
107 0.0444 0.00000
108 0.0309 0.00000
109 -0.0738 0.00000
110 0.0091 0.00000
111 -0.0191 0.00000
112 -0.0395 0.00000
113 -0.2131 0.00000
114 -0.1403 0.00000
115 0.0288 0.00000
116 0.0095 0.00000
117 0.0401 0.00000
118 0.0416 0.00000
119 -0.0111 0.00000
120 -0.0802 0.00000
121 0.0573 0.00000
122 0.0494 0.00000
123 -0.0466 0.00000
124 -0.0257 0.00000
125 0.0298 0.00000
126 0.0094 0.00000
127 -0.0544 0.00000
128 -0.0505 0.00000
129 0.0256 0.00000
130 0.0369 0.00000
131 0.0464 0.00000
132 -0.0416 0.00000
133 0.0160 0.00000
134 -0.0409 0.00000
135 0.0274 0.00000
136 0.0100 0.00000
137 0.0135 0.00000
138 0.0773 0.00000
139 0.0597 0.00000
140 -0.0234 0.00000
141 0.0247 0.00000
142 0.0169 0.00000
143 0.0105 0.00000
144 -0.0170 0.00000
145 0.0239 0.00000
146 -0.0051 0.00000
147 -0.0263 0.00000
148 0.0065 0.00000
149 -0.0432 0.00000
150 0.0290 0.00000
151 -0.0582 0.00000
152 0.0126 0.00000
153 -0.1222 0.00000
154 -0.0444 0.00000
155 0.0272 0.00000
156 0.0693 0.00000
157 0.0901 0.00000
158 0.0265 0.00000
159 -0.0041 0.00000
160 -0.0492 0.00000
161 0.0062 0.00000
162 -0.0458 0.00000
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164 0.0115 0.00000
165 0.0855 0.00000
166 0.0208 0.00000
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168 0.0393 0.00000
169 0.0441 0.00000
170 -0.0347 0.00000
171 0.0202 0.00000
172 0.0395 0.00000
173 0.0324 0.00000
174 0.0306 0.00000
175 -0.0579 0.00000
176 -0.0153 0.00000
177 0.0152 0.00000
178 -0.0433 0.00000
179 0.0262 0.00000
180 -0.1607 0.00000
181 0.0137 0.00000
182 0.0431 0.00000
183 0.0966 0.00000
184 0.0207 0.00000
185 0.0365 0.00000
186 -0.0756 0.00000
187 -0.0052 0.00000
188 -0.0532 0.00000
189 0.0213 0.00000
190 -0.0167 0.00000
191 0.0102 0.00000
192 -0.0070 0.00000
193 -0.0239 0.00000
194 -0.1343 0.00000
195 0.0181 0.00000
196 0.0227 0.00000
197 -0.0229 0.00000
198 -0.0066 0.00000
199 -0.0313 0.00000
200 -0.0005 0.00000
201 0.0147 0.00000
202 -0.0701 0.00000
203 -0.0001 0.00000
204 0.0046 0.00000
205 0.0098 0.00000
206 -0.0256 0.00000
207 0.0073 0.00000
208 0.0198 0.00000
209 0.0280 0.00000
210 0.0174 0.00000
211 0.0131 0.00000
212 0.0054 0.00000
213 0.0316 0.00000
214 0.0196 0.00000
215 0.0571 0.00000
216 0.0116 0.00000
217 -0.0109 0.00000
218 -0.0179 0.00000
219 0.0045 0.00000
220 -0.0181 0.00000
221 -0.0178 0.00000
222 0.0542 0.00000
223 0.0385 0.00000
224 0.0200 0.00000
225 0.0282 0.00000
226 0.0108 0.00000
227 0.0244 0.00000
228 0.0281 0.00000
229 0.0198 0.00000
230 -0.0051 0.00000
231 0.0405 0.00000
232 -0.0065 0.00000
233 0.0082 0.00000
234 0.0048 0.00000
235 0.0150 0.00000
236 0.0191 0.00000
237 -0.0027 0.00000
238 0.0102 0.00000
239 -0.0003 0.00000
240 -0.0545 0.00000
241 0.0153 0.00000
242 -0.0635 0.00000
243 0.0018 0.00000
244 -0.0328 0.00000
245 -0.0355 0.00000
246 -0.0239 0.00000
247 0.0247 0.00000
248 0.0427 0.00000
249 -0.0003 0.00000
250 0.0127 0.00000
251 0.0086 0.00000
252 -0.0257 0.00000
253 0.0261 0.00000
254 -0.0009 0.00000
255 -0.0320 0.00000
256 -0.0065 0.00000
257 0.0021 0.00000
258 0.0164 0.00000
259 -0.0133 0.00000
260 0.0090 0.00000
261 0.0113 0.00000
262 0.0299 0.00000
263 0.0046 0.00000
264 -0.0093 0.00000
265 0.0097 0.00000
266 0.0607 0.00000
267 0.0143 0.00000
268 0.0588 0.00000
269 0.0198 0.00000
270 0.0436 0.00000
271 -0.0186 0.00000
272 -0.0084 0.00000
273 -0.0062 0.00000
274 0.0289 0.00000
275 -0.0030 0.00000
276 0.0167 0.00000
277 0.0081 0.00000
278 0.0065 0.00000
279 0.0136 0.00000
280 -0.0101 0.00000
281 0.1547 0.00000
282 -0.0037 0.00000
283 0.0242 0.00000
284 0.0297 0.00000
285 0.0035 0.00000
286 0.0832 0.00000
287 0.0322 0.00000
288 -0.0268 0.00000
289 -0.0292 0.00000
290 0.0287 0.00000
291 -0.0068 0.00000
292 -0.0285 0.00000
293 0.0213 0.00000
294 0.0066 0.00000
295 -0.0130 0.00000
296 0.0034 0.00000
297 -0.0010 0.00000
298 0.0192 0.00000
299 -0.0207 0.00000
300 -0.0124 0.00000
301 -0.0035 0.00000
302 -0.0001 0.00000
303 -0.0315 0.00000
304 -0.0203 0.00000
305 -0.0108 0.00000
306 -0.0018 0.00000
307 0.0038 0.00000
308 -0.0279 0.00000
309 -0.0150 0.00000
310 0.0181 0.00000
311 0.0280 0.00000
312 0.0197 0.00000
313 0.0279 0.00000
314 0.0000 0.00000
315 0.0318 0.00000
316 -0.0465 0.00000
317 0.2821 0.00000
318 -0.0195 0.00000
319 -0.0048 0.00000
320 0.1776 0.00000
321 0.0211 0.00000
322 0.0541 0.00000
323 0.0127 0.00000
324 0.0404 0.00000
325 -0.0240 0.00000
326 -0.0376 0.00000
327 0.0050 0.00000
328 0.0269 0.00000
329 0.0344 0.00000
330 0.0107 0.00000
331 0.0243 0.00000
332 0.0196 0.00000
333 0.0276 0.00000
334 -0.0001 0.00000
335 0.0167 0.00000
336 0.0112 0.00000
337 -0.0165 0.00000
338 -0.0517 0.00000
339 0.0230 0.00000
340 0.0044 0.00000
341 -0.0156 0.00000
342 -0.0049 0.00000
343 -0.1047 0.00000
344 -0.0314 0.00000
345 0.0185 0.00000
346 0.0261 0.00000
347 -0.0062 0.00000
348 0.0308 0.00000
349 0.0326 0.00000
350 -0.0627 0.00000
351 0.0707 0.00000
352 0.0217 0.00000
353 0.1009 0.00000
354 -0.0229 0.00000
355 0.0269 0.00000
356 0.0272 0.00000
357 -0.0279 0.00000
358 0.0258 0.00000
359 0.0043 0.00000
360 -0.0069 0.00000
361 -0.0200 0.00000
362 -0.0535 0.00000
363 0.1078 0.00000
364 0.0381 0.00000
365 0.0278 0.00000
366 0.0122 0.00000
367 0.0204 0.00000
368 0.0076 0.00000
369 -0.0232 0.00000
370 0.0013 0.00000
371 0.0038 0.00000
372 0.0261 0.00000
373 -0.0154 0.00000
374 0.0343 0.00000
375 -0.0106 0.00000
376 -0.0037 0.00000
377 0.0247 0.00000
378 0.0061 0.00000
379 -0.0198 0.00000
380 -0.0031 0.00000
381 0.0216 0.00000
382 -0.0035 0.00000
383 -0.0169 0.00000
384 -0.0251 0.00000
385 -0.0189 0.00000
386 -0.0224 0.00000
387 -0.0344 0.00000
388 -0.0114 0.00000
389 -0.0403 0.00000
390 -0.0217 0.00000
391 -0.0067 0.00000
392 0.0059 0.00000
393 0.0031 0.00000
394 -0.0806 0.00000
395 0.0833 0.00000
396 -0.0189 0.00000
397 0.0020 0.00000
398 0.0941 0.00000
399 0.0233 0.00000
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377 0.0109 0.00000
378 0.0143 0.00000
379 -0.0126 0.00000
380 0.0010 0.00000
381 -0.0363 0.00000
382 -0.0050 0.00000
383 -0.0374 0.00000
384 -0.0308 0.00000
385 0.0207 0.00000
386 -0.0184 0.00000
387 0.0007 0.00000
388 -0.0122 0.00000
389 -0.0358 0.00000
390 -0.0210 0.00000
391 0.0025 0.00000
392 -0.0023 0.00000
393 -0.0087 0.00000
394 0.0174 0.00000
395 0.0094 0.00000
396 0.0399 0.00000
397 0.0160 0.00000
398 -0.0050 0.00000
399 0.0231 0.00000
400 0.0390 0.00000
401 0.0983 0.00000
402 -0.0333 0.00000
403 0.0446 0.00000
404 0.0038 0.00000
405 -0.0006 0.00000
406 -0.0279 0.00000
407 -0.0050 0.00000
408 -0.0152 0.00000
409 0.0070 0.00000
410 -0.0234 0.00000
411 0.0008 0.00000
412 0.0222 0.00000
413 0.0214 0.00000
414 -0.0076 0.00000
415 0.0308 0.00000
416 -0.0528 0.00000
417 -0.0692 0.00000
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419 -0.0243 0.00000
420 0.0149 0.00000
421 0.0201 0.00000
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424 -0.0308 0.00000
425 0.0335 0.00000
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427 0.1775 0.00000
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429 0.0261 0.00000
430 -0.0381 0.00000
431 0.0327 0.00000
432 0.0283 0.00000
433 -0.0446 0.00000
434 0.0795 0.00000
435 0.1102 -0.00001
436 0.0763 0.00000
437 0.0042 0.00000
438 -0.0610 0.00000
439 0.0175 0.00000
440 -0.0221 0.00000
441 0.0058 0.00000
442 -0.0635 0.00000
443 0.0075 0.00000
444 -0.5562 0.00000
445 0.0896 0.00000
446 0.0140 0.00000
447 0.0549 0.00000
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449 0.0695 0.00000
450 -0.0404 0.00000
451 0.0167 0.00000
452 0.0010 0.00000
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454 -0.2703 0.00000
455 0.0310 0.00000
456 0.1195 0.00000
457 0.0381 0.00000
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459 0.0092 0.00000
460 0.0115 0.00000
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463 -0.0159 0.00000
464 0.0152 0.00000
465 -0.0318 0.00000
466 -0.0300 0.00000
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468 0.0208 0.00000
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470 0.0161 0.00000
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473 -0.0287 0.00000
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477 -0.0112 0.00000
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479 -0.0069 0.00000
480 -0.0045 0.00000
481 -0.0096 0.00000
482 -0.0051 0.00000
483 -0.0319 0.00000
484 0.0199 0.00000
485 0.0048 0.00000
486 -0.0780 0.00000
487 -0.0285 0.00000
488 -0.0501 0.00000
489 0.0262 0.00000
490 0.0232 0.00000
491 0.0523 0.00000
492 -0.0131 0.00000
493 -0.0406 0.00000
494 -0.0032 0.00000
495 0.0022 0.00000
496 0.0011 0.00000
497 -0.0319 0.00000
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500 -0.0017 0.00000
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507 -0.0051 0.00000
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509 -0.0249 0.00000
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511 -0.0145 0.00000
512 -0.0071 0.00000
513 -0.1834 0.00000
514 -0.0417 0.00000
515 -0.0720 0.00000
516 -0.0714 0.00000
517 -0.0607 0.00000
518 -0.0034 0.00000
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520 -0.0152 0.00000
521 -0.0364 0.00000
522 0.0084 0.00000
523 -0.1195 0.00000
524 0.0512 0.00000
525 0.0112 0.00000
526 -0.0093 0.00000
527 0.0075 0.00000
528 0.0163 0.00000
529 0.0144 0.00000
530 0.0177 0.00000
531 -0.0115 0.00000
532 0.0091 0.00000
533 -0.0036 0.00000
534 0.0341 0.00000
535 -0.0009 0.00000
536 0.0224 0.00000
537 -0.0150 0.00000
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540 -0.0724 0.00000
541 -0.0187 0.00000
542 0.0120 0.00000
543 -0.0057 0.00000
544 -0.0004 0.00000
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546 0.0202 0.00000
547 0.0077 0.00000
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550 -0.0013 0.00000
551 0.0022 0.00000
552 0.0022 0.00000
553 -0.0098 0.00000
554 0.0007 0.00000
555 0.0078 0.00000
556 -0.0007 0.00000
557 0.0058 0.00000
558 -0.0042 0.00000
559 0.0474 0.00000
560 0.0103 0.00000
561 -0.0156 0.00000
562 -0.0027 0.00000
563 0.0003 0.00000
564 0.0493 0.00000
565 0.0012 0.00000
566 0.0038 0.00000
567 -0.0043 0.00000
568 -0.0111 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 2 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-1.55651 5.52556 2.91327
5.52573 -9.60862 -7.93098
2.91354 -7.93078 -4.71068
POSITION FORCE-CONSTANT FOR ION 2 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.022214 0.267691 0.205625
6.91212 12.64202 2.47850 -6.951831 9.490971 6.152105
3.30114 13.37095 6.54526 0.093512 0.019394 -0.146385
1.58211 14.48371 12.77615 0.015698 -0.001044 -0.019779
5.66537 1.17627 10.96933 -0.015605 -0.007199 -0.005753
5.21834 4.06796 1.48534 0.001285 -0.003723 0.004149
3.10052 6.07421 7.38022 -0.008789 0.001730 -0.005028
7.00621 4.35706 5.61532 0.008173 -0.020646 -0.024932
7.95648 3.23705 10.79214 -0.015858 0.005556 -0.027033
10.46410 4.64492 1.65089 0.000436 -0.002458 -0.000884
7.14046 7.15171 14.59836 -0.009298 -0.001456 -0.003624
7.56563 8.55524 5.89892 -0.004350 -0.000506 0.012411
7.08709 11.41785 5.56091 -0.042265 0.013494 0.082760
7.87589 14.15857 9.20561 -0.014229 0.003665 0.010976
12.55273 0.37948 6.64386 0.061721 0.026346 -0.017279
2.68650 0.52679 2.77040 0.046145 0.007915 -0.002350
0.46815 11.32224 4.06449 0.021857 0.026640 -0.006497
4.82497 10.05974 14.58369 -0.031874 0.008517 0.043300
3.88877 7.78641 10.68470 0.005659 -0.004297 -0.000575
0.24402 8.81852 8.03446 0.001760 -0.000862 -0.003527
12.14378 9.39982 0.59570 0.056034 -0.076653 -0.026379
9.96516 0.75406 1.54958 0.009632 0.045283 0.007643
14.38940 14.31921 1.27489 0.056082 0.025087 0.005389
14.08625 5.15619 4.15751 0.008306 -0.000126 0.006093
3.26092 6.85370 0.04397 0.010278 0.002458 0.007431
1.46944 5.54052 10.95839 0.005102 -0.002997 -0.005980
11.87646 7.09844 13.40931 0.019540 -0.033568 0.006732
9.80663 13.22778 12.20053 -0.042389 0.034145 -0.009283
14.26176 12.03870 12.26813 0.081399 -0.011112 -0.003830
13.56389 3.49200 11.05340 0.004319 0.017926 -0.006125
6.94073 1.39539 3.23779 0.118687 -0.084844 -0.857428
6.69807 13.76927 2.91821 9.675854 -8.432531 -5.189506
5.73006 14.19730 3.98090 -0.672610 -2.520474 -1.426309
4.89931 13.43949 4.79360 -0.102794 -0.081676 0.137261
4.14177 14.13787 5.74256 -0.072512 -0.045688 0.203410
3.08834 13.71051 7.86363 -0.029472 0.032047 0.114613
1.84945 13.32218 8.40267 0.011795 0.001604 -0.026049
1.54259 13.57888 9.74126 -0.003466 0.003336 0.011017
2.49606 14.22376 10.52246 0.005398 -0.008503 -0.030135
2.52949 -0.01532 12.00083 -0.009026 0.009111 0.041346
4.56728 0.65488 11.07201 0.016927 0.014071 0.013233
3.72340 14.60059 9.97406 -0.009523 0.000838 0.010722
4.05908 14.35418 8.65308 -0.013468 -0.010435 -0.030176
4.22965 0.85440 5.88760 -0.036505 -0.079043 -0.018835
5.07414 1.59449 5.05825 0.087288 -0.200655 -0.015637
5.88016 0.90440 4.16291 0.223437 0.142508 -0.337781
4.04391 1.46060 13.38077 0.000520 0.005470 0.006601
3.08155 2.32560 13.91170 -0.006266 0.000413 -0.001508
3.39216 3.15733 14.98597 -0.003368 0.001269 0.000773
5.32635 1.42589 13.94171 0.001262 -0.002986 -0.002194
5.73010 2.34468 -0.02139 0.001969 -0.000100 0.003194
4.76818 3.21885 0.50108 -0.002693 -0.001953 -0.007912
4.36192 4.78614 2.30430 0.000084 0.006035 0.000272
4.74635 6.09826 2.58849 0.001962 0.002549 -0.003387
3.95336 6.87997 3.42936 -0.003421 -0.005815 -0.002604
3.22089 4.22932 2.89355 0.003830 0.000680 0.004484
2.42816 5.03247 3.72017 -0.004322 -0.000696 0.006829
2.77735 6.36095 3.98043 -0.001547 0.000350 0.000999
4.18722 5.48975 7.34636 -0.007638 0.005527 0.021679
6.16769 4.66812 6.44669 0.001138 0.014856 0.022481
6.18888 4.44474 7.91424 0.001716 -0.000094 -0.001729
7.18922 3.89859 8.69198 0.000333 -0.002008 -0.005198
6.93271 3.79430 10.06494 0.017602 -0.010229 0.015603
8.27940 3.64007 12.06486 0.006422 0.004609 0.023997
9.16911 2.78014 12.73449 -0.003820 -0.000610 -0.005636
9.65997 3.11174 13.99701 0.001588 -0.000114 0.003394
9.20100 4.28941 14.57782 -0.001196 -0.004704 -0.007983
9.59567 4.97547 0.85859 -0.000612 0.010726 0.004708
7.91384 6.23031 14.83245 0.009654 0.000255 0.008957
8.29243 5.11441 13.92044 -0.000498 0.002199 0.001631
7.83424 4.84145 12.64225 -0.001518 -0.003833 -0.004027
5.68755 4.15554 10.61083 -0.006558 0.002481 -0.001758
4.69421 4.71898 9.80326 -0.002192 0.000096 0.004089
4.97468 4.88772 8.45116 -0.008059 0.003273 -0.004938
8.50706 6.78048 2.23805 -0.001312 0.006220 0.007378
8.71780 6.08333 3.43724 0.000959 -0.003230 -0.001387
8.48207 6.70954 4.65263 -0.000878 -0.001749 0.005978
8.03896 8.10350 2.27579 -0.005741 -0.004712 0.002364
7.76342 8.71700 3.50377 -0.020893 0.006055 0.013258
7.98211 8.00951 4.68533 0.003571 -0.007907 -0.026225
8.48382 8.75262 6.90546 -0.003065 0.001081 -0.006212
7.97079 8.86115 8.20508 0.002363 0.000240 -0.000322
8.83820 9.11272 9.26833 -0.001177 0.000285 0.001120
9.85753 8.89302 6.67462 0.001666 -0.002069 -0.000586
10.71366 9.14193 7.75034 -0.005582 -0.001899 -0.000884
10.21227 9.25451 9.04918 0.001324 0.000102 0.003523
7.67737 12.20295 6.28514 0.034659 -0.047434 -0.079037
8.06017 13.58301 8.14076 0.031559 0.003726 -0.012409
9.22149 13.69194 7.21567 -0.021527 -0.008727 0.003143
10.38020 14.42573 7.36775 0.017593 0.011642 0.005206
11.34088 14.32653 6.35053 -0.046893 -0.028297 -0.005343
13.70055 0.20899 5.88957 -0.047655 0.001715 0.028180
14.41266 1.38070 5.59799 0.009176 0.007970 -0.002093
0.50689 1.37485 4.87741 -0.004153 0.007152 0.006810
0.89014 0.13834 4.37228 0.014752 -0.006903 -0.013666
1.85046 14.46794 3.30568 -0.071863 -0.010692 0.020662
0.77016 12.50477 3.97863 -0.057202 -0.031118 0.028097
0.15316 13.65735 4.68623 -0.006186 -0.006562 0.001002
14.07981 13.63040 5.41563 0.006853 -0.010609 -0.005326
11.08902 13.57298 5.18823 -0.004667 0.008992 0.033167
9.90671 12.83559 5.05902 0.021227 -0.048711 -0.044853
8.98540 12.88315 6.09810 0.013653 -0.001701 0.003491
2.53959 12.30345 2.22215 -0.020080 0.024601 0.015053
2.76837 12.82412 0.94389 -0.001818 0.008664 -0.006926
3.56150 12.12014 0.04317 0.002329 0.017659 -0.001035
3.06214 11.05144 2.57489 0.004204 0.006823 0.020467
3.84682 10.34344 1.66831 0.026625 -0.013497 0.012915
4.12117 10.89201 0.41539 0.043056 -0.031235 -0.052455
5.56852 10.75286 13.63444 0.014902 0.016268 -0.019028
5.59821 10.24674 12.33514 -0.002838 0.002201 0.002038
6.27419 10.96686 11.34448 -0.003586 0.000433 0.000740
6.27762 11.90970 13.97679 -0.016191 -0.015589 -0.006303
6.94292 12.61267 12.97587 0.006323 0.021178 0.010619
6.92543 12.16247 11.65160 -0.009673 -0.004945 0.007354
2.82875 8.29661 10.33235 -0.009416 0.006191 0.007559
1.00545 8.81435 8.99186 -0.007175 0.003285 0.005959
0.87473 9.57527 10.27686 -0.002573 -0.000294 -0.002737
-0.09717 10.47686 10.67909 0.003050 -0.006259 -0.002310
0.08321 11.03714 11.94725 -0.037570 0.035630 0.004916
11.81085 10.60756 0.81083 -0.080679 0.049461 0.031588
10.42125 10.98336 0.99240 0.148931 0.026967 -0.015050
10.01553 12.29487 1.14956 -0.051445 0.021393 -0.177122
11.00547 13.29140 1.18374 0.084563 -0.104958 -0.025649
10.96967 0.03771 1.47311 -0.069886 -0.052484 -0.009185
13.17063 14.19057 1.27849 -0.047440 -0.061437 -0.010312
12.37050 12.95575 1.07228 0.032881 0.076496 0.023724
12.80289 11.66590 0.87605 0.018472 -0.013796 -0.009213
1.14977 10.72694 12.78773 0.006656 -0.006278 -0.002532
2.11444 9.80681 12.35906 -0.002645 0.002011 -0.000168
1.96471 9.25383 11.09174 0.006358 -0.008322 -0.003023
12.65326 1.80622 2.13596 -0.006121 -0.031858 -0.012045
11.92242 2.32507 3.21704 -0.002302 0.004727 0.002519
12.35149 3.48152 3.86024 0.000719 0.000387 -0.000248
13.78462 2.48652 1.66817 0.001593 0.003622 0.001780
14.21258 3.64397 2.31597 -0.000533 -0.000715 0.002414
13.51432 4.12208 3.42627 -0.003293 -0.001953 -0.002004
13.50946 6.42405 4.17306 -0.003532 0.003539 -0.001128
14.15713 7.37183 4.97322 0.000547 -0.002040 -0.001155
13.68610 8.68316 4.99563 -0.004580 -0.001638 -0.003585
12.37927 6.76056 3.42820 0.001707 0.000656 0.002427
11.91624 8.07973 3.46959 -0.004346 -0.000358 -0.003287
12.57043 9.04474 4.23638 0.000104 0.004842 0.002127
2.34538 6.46776 14.23056 -0.023226 -0.001478 -0.009897
1.48648 5.87785 12.13822 -0.017489 0.004417 0.006751
0.34626 6.23312 13.03324 0.001839 -0.002328 -0.006726
14.03503 6.35318 12.63878 0.002027 -0.001707 0.000114
13.22458 6.80352 13.68480 -0.027173 0.008440 -0.005222
11.58158 8.39329 13.09957 0.007520 0.039608 0.000108
10.22089 8.73474 12.99915 -0.010261 0.002101 -0.002573
9.83325 10.04746 12.72480 0.005808 -0.004973 0.004301
10.82037 11.00515 12.49955 -0.012294 0.032499 -0.015149
10.72419 12.44145 12.28699 0.035430 -0.038239 0.008058
12.95419 11.85347 12.33929 -0.056024 -0.059581 0.027700
12.18712 10.64325 12.56205 0.030820 0.041938 -0.003593
12.59181 9.35428 12.87324 -0.010439 -0.026521 0.011851
13.78425 7.08179 -0.03977 0.000846 0.000985 0.004039
0.11272 6.97309 0.32893 -0.001778 -0.000683 -0.001856
0.85837 6.52483 14.30418 0.006100 -0.000426 0.001229
12.49985 14.25050 11.88808 -0.002620 -0.010852 0.000853
11.90637 0.20260 10.89610 0.003085 -0.004709 0.003500
12.21772 1.51578 10.56583 0.003437 0.006971 0.002451
13.54070 0.25004 12.69649 -0.006163 -0.002752 -0.001740
13.84027 1.56722 12.37613 -0.001668 0.004291 -0.006351
13.18604 2.20295 11.31038 -0.006787 -0.014487 0.003146
12.99325 4.16509 9.96157 0.001915 -0.005023 0.008640
13.76992 4.33156 8.81709 -0.003981 0.001480 -0.001288
13.24817 5.06478 7.74887 0.000212 -0.000337 -0.000112
11.71902 4.72503 10.07098 -0.000765 0.000115 -0.001771
11.21029 5.45849 8.99476 0.000130 -0.001435 0.000204
11.97062 5.62471 7.83358 -0.001198 0.000408 -0.001776
7.40491 0.25079 2.56876 -2.442932 1.834625 1.157525
3.74150 0.68340 12.22432 -0.006623 -0.005923 -0.012591
4.93806 5.29270 6.18987 -0.003671 -0.008872 -0.016816
8.71178 6.09204 1.00750 -0.001575 -0.006553 -0.006092
7.19766 12.67306 7.52703 -0.035871 0.030303 0.026269
1.77398 13.05396 3.15375 0.034571 0.009137 -0.016847
2.19321 8.09301 9.11103 0.004687 -0.005933 -0.005822
12.30368 0.54365 1.58527 0.028968 0.047469 0.007295
2.62996 6.02880 12.92544 0.010186 -0.002329 0.001879
12.14735 12.90559 12.18585 -0.035928 0.007732 -0.003900
4.86019 12.35332 4.72842 -0.044445 0.026946 0.011463
1.13250 12.83212 7.74347 -0.003755 -0.001470 0.001789
0.57038 13.31026 10.15313 -0.000976 -0.001070 -0.000586
5.09487 -0.01510 8.31758 0.010167 -0.002190 0.010843
3.57998 1.35851 6.60310 -0.003676 -0.007040 -0.004153
5.10068 2.68095 5.10130 0.068047 -0.021625 -0.020232
2.72285 3.91092 0.36041 -0.002391 0.000701 -0.002070
2.08404 2.35968 13.47442 -0.002203 0.001415 0.000748
6.07944 0.75522 13.53267 0.002258 0.000697 0.000514
6.72918 2.34649 0.41405 0.001046 -0.000670 -0.001937
4.25784 7.90367 3.65190 0.002148 -0.001893 0.001302
5.64719 6.50148 2.12867 0.002058 0.000372 0.000458
2.95976 3.18537 2.70970 -0.006562 0.002082 -0.005207
1.52270 4.62496 4.17014 -0.004590 0.002026 -0.001610
2.15269 6.97584 4.62705 -0.003376 -0.001755 -0.000243
8.25551 0.28734 1.98320 0.038408 -0.343724 0.117370
8.13926 3.56649 8.27408 0.000900 0.001115 0.001410
9.46187 1.85509 12.23692 0.000856 -0.001568 0.000650
10.34901 2.45671 14.52929 -0.001435 -0.002408 0.000781
7.16085 5.52639 12.13056 0.000157 0.002280 0.000548
5.49570 3.96558 11.66608 0.000291 0.001898 -0.000391
3.72219 5.00149 10.21158 -0.002604 0.001422 0.000576
8.63381 6.16078 5.57990 0.002735 -0.000271 0.000749
9.02101 5.04087 3.42646 0.001323 0.000833 0.000304
7.84003 8.63836 1.35011 0.005969 0.005628 0.006221
7.37174 9.73422 3.54705 0.024066 0.029327 -0.016635
8.43259 9.19370 10.27763 0.002080 -0.000396 0.001008
6.89787 8.73831 8.36307 -0.001600 -0.000175 -0.000058
10.25872 8.80031 5.66577 -0.003318 0.002252 -0.000368
11.78514 9.23388 7.56028 -0.001292 0.000265 -0.000057
10.88532 9.43616 9.88795 -0.002781 0.000687 0.001146
4.64877 5.64588 5.27345 0.001302 0.006887 -0.000164
10.62636 0.37756 8.29535 0.000017 -0.000596 0.001691
14.03329 2.32655 5.98311 -0.001925 0.000336 -0.001225
1.03854 2.28638 4.60646 -0.006187 0.004360 -0.003470
13.56774 12.70820 5.68768 -0.004148 0.002280 -0.001807
11.81855 13.55399 4.38142 -0.006063 -0.003145 -0.006125
9.72032 12.24179 4.16304 -0.047891 0.029796 -0.007055
3.67200 12.46162 14.08477 -0.000984 -0.003364 0.000277
2.33415 13.77784 0.65058 -0.006868 -0.001230 -0.000978
2.85322 10.63172 3.55751 -0.009075 -0.006283 0.001117
4.26262 9.36874 1.91797 -0.002001 -0.003588 -0.002734
6.28170 10.58305 10.32209 0.000872 -0.001828 0.000845
5.09212 9.31040 12.09925 -0.000892 -0.000843 0.000739
6.37062 12.33586 -0.01487 0.029353 0.002244 -0.016867
7.49950 13.51455 13.22862 0.002634 -0.008274 0.003096
7.42767 12.74449 10.88105 0.002961 0.000592 0.002672
6.32610 12.35425 7.93937 0.010589 -0.009509 0.008685
14.09941 10.70405 9.93707 -0.002996 -0.001348 0.003554
9.69430 10.17071 0.99738 -0.008398 -0.000220 0.000075
8.95790 12.53447 1.28500 0.098435 0.019502 0.098091
13.86131 11.40731 0.81621 0.001597 -0.001445 -0.004623
1.23233 11.21786 13.75728 -0.009777 -0.002511 -0.004546
2.95460 9.54994 13.00470 -0.002299 -0.003140 -0.004015
11.79829 3.87515 4.71360 -0.000662 0.001251 0.000113
11.02209 1.81923 3.56058 0.000953 -0.003053 -0.002881
14.34810 2.09183 0.82552 -0.003753 -0.001210 -0.000716
0.07040 4.21031 2.08127 -0.002112 0.002137 -0.001300
14.21254 9.42091 5.59919 -0.002549 -0.000887 0.001734
-0.01132 7.12463 5.66532 -0.001309 -0.001283 0.001277
11.86196 6.01477 2.82423 -0.000683 0.000067 0.000034
11.04183 8.34732 2.87706 0.000647 0.003574 -0.000056
12.21940 10.07763 4.23454 -0.003698 -0.002495 -0.002655
2.50486 7.36566 8.43984 -0.004912 0.005186 0.005893
13.63405 6.19054 11.63898 -0.001433 0.000557 0.000977
9.47047 7.96753 13.18466 0.000737 0.000971 0.001300
8.77757 10.32005 12.69877 0.004795 -0.002112 0.002860
13.63994 9.08419 12.96413 -0.002388 -0.000028 0.001436
13.09780 7.43104 0.72829 -0.003603 0.004141 -0.001050
0.51208 7.18301 1.32213 -0.002709 -0.000520 -0.000421
11.71525 2.00915 9.73547 -0.001069 -0.000058 0.000128
11.07275 14.34952 10.27307 -0.000273 -0.001177 0.001641
14.00163 14.44519 13.44824 -0.006117 -0.001051 0.001143
14.59555 2.11545 12.93824 -0.002140 0.001975 0.000584
13.84873 5.21437 6.85150 -0.001907 0.000975 -0.001110
14.77693 3.91491 8.78749 -0.001329 0.000167 0.001078
11.14427 4.59156 10.98905 0.000284 0.000177 -0.000084
10.22398 5.91877 9.07192 -0.000105 0.001328 -0.000044
11.57888 6.21367 7.00378 -0.000688 0.000122 -0.000069
3.57138 6.03858 12.54076 -0.001756 0.001774 0.000162
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 2 DIRECTION 1 : -0.929 0.283 0.375
rigid augmentation : -0.629 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.300 0.283 0.375
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 5/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 8( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788811E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788727E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12244437
-V(xc)+E(xc) XCENC = 0.13809787
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.31872151
---------------------------------------------------
free energy TOTEN = -0.30306801 eV
energy without entropy = -0.30306801
----------------------------------------- Iteration 8( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788811E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788727E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19405E+01 rms(broyden)= 0.19220E+01
rms(prec ) = 0.20757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12244437
-V(xc)+E(xc) XCENC = 0.13809787
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24756345
---------------------------------------------------
free energy TOTEN = -0.23190995 eV
energy without entropy = -0.23190995
----------------------------------------- Iteration 8( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483279; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483152; 870.000000 electrons
Band energy:-0.788746E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.92452E+00 rms(broyden)= 0.92186E+00
rms(prec ) = 0.99383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
1.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13008881
-V(xc)+E(xc) XCENC = 0.14685459
PAW double counting = 0.03228748 -0.03231101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24056002
---------------------------------------------------
free energy TOTEN = -0.22381776 eV
energy without entropy = -0.22381776
----------------------------------------- Iteration 8( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483389; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483042; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.51170E+00 rms(broyden)= 0.51130E+00
rms(prec ) = 0.53675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
0.7712 2.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13732442
-V(xc)+E(xc) XCENC = 0.15374659
PAW double counting = 0.10102157 -0.10105872
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23424118
---------------------------------------------------
free energy TOTEN = -0.21785616 eV
energy without entropy = -0.21785616
----------------------------------------- Iteration 8( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483467; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482964; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13676E+00 rms(broyden)= 0.13662E+00
rms(prec ) = 0.14923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
2.3763 1.3015 0.7759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14061456
-V(xc)+E(xc) XCENC = 0.15800020
PAW double counting = 0.18334928 -0.18340976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23175570
---------------------------------------------------
free energy TOTEN = -0.21443055 eV
energy without entropy = -0.21443055
----------------------------------------- Iteration 8( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483503; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482928; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.41738E-01 rms(broyden)= 0.41680E-01
rms(prec ) = 0.50495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
2.3941 1.5758 0.8393 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14055504
-V(xc)+E(xc) XCENC = 0.15819110
PAW double counting = 0.21373091 -0.21379904
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23184241
---------------------------------------------------
free energy TOTEN = -0.21427448 eV
energy without entropy = -0.21427448
----------------------------------------- Iteration 8( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483515; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482916; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18624E-01 rms(broyden)= 0.18604E-01
rms(prec ) = 0.25058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
2.4975 2.0313 1.2818 0.7945 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14041923
-V(xc)+E(xc) XCENC = 0.15796065
PAW double counting = 0.21780194 -0.21787048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23192353
---------------------------------------------------
free energy TOTEN = -0.21445066 eV
energy without entropy = -0.21445066
----------------------------------------- Iteration 8( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483528; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482903; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.86725E-02 rms(broyden)= 0.86631E-02
rms(prec ) = 0.12930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
2.5337 2.1956 1.5054 1.0784 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14035474
-V(xc)+E(xc) XCENC = 0.15783028
PAW double counting = 0.22033921 -0.22040833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23196135
---------------------------------------------------
free energy TOTEN = -0.21455494 eV
energy without entropy = -0.21455494
----------------------------------------- Iteration 8( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483538; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482893; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.39785E-02 rms(broyden)= 0.39726E-02
rms(prec ) = 0.72657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
2.9397 2.4480 1.6367 1.3854 0.8835 0.8835 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14036016
-V(xc)+E(xc) XCENC = 0.15782232
PAW double counting = 0.22046889 -0.22053817
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23195592
---------------------------------------------------
free energy TOTEN = -0.21456304 eV
energy without entropy = -0.21456304
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0425 0.00000
2 -0.0242 0.00000
3 0.2277 0.00000
4 -0.0358 0.00000
5 0.0444 0.00000
6 0.0027 0.00000
7 -0.0592 0.00000
8 0.1443 0.00000
9 -0.0146 0.00000
10 0.0585 0.00000
11 -0.1866 0.00000
12 -0.1251 0.00000
13 0.0528 0.00000
14 0.0304 0.00000
15 -0.0803 0.00000
16 0.0112 0.00000
17 0.0028 0.00000
18 0.0089 0.00000
19 0.0133 0.00000
20 -0.0213 0.00000
21 0.0523 0.00000
22 -4.3140 0.00000
23 -0.4118 0.00000
24 -1.4539 0.00000
25 -0.0014 0.00000
26 0.0111 0.00000
27 0.0091 0.00000
28 -0.0814 0.00000
29 -4.5056 0.00000
30 -0.0489 0.00000
31 -0.0663 0.00000
32 0.0653 0.00000
33 -0.0135 0.00000
34 -0.0144 0.00000
35 -0.1093 0.00000
36 0.0029 0.00000
37 0.0011 0.00000
38 0.0839 0.00000
39 0.0259 0.00000
40 0.3034 0.00000
41 -0.0470 0.00000
42 -0.0348 0.00000
43 0.1223 0.00000
44 -0.0251 0.00000
45 0.0406 0.00000
46 -0.0136 0.00000
47 -0.0570 0.00000
48 0.0471 0.00000
49 -0.0174 0.00000
50 0.5259 0.00000
51 -0.0170 0.00000
52 0.1287 0.00000
53 0.0037 0.00000
54 -0.1514 0.00000
55 -0.0612 0.00000
56 0.0829 0.00000
57 -0.0449 0.00000
58 -0.1507 0.00000
59 -0.0538 0.00000
60 -0.0207 0.00000
61 -0.0344 0.00000
62 -0.0368 0.00000
63 -0.0221 0.00000
64 0.1550 0.00000
65 0.0221 0.00000
66 -0.0384 0.00000
67 -0.0450 0.00000
68 -0.0750 0.00000
69 -0.0265 0.00000
70 0.1324 0.00000
71 -0.0279 0.00000
72 0.0597 0.00000
73 -0.0119 0.00000
74 0.3585 0.00000
75 0.1158 0.00000
76 -0.0514 0.00000
77 -0.0282 0.00000
78 -0.0096 0.00000
79 0.3213 0.00000
80 0.0312 0.00000
81 -0.0140 0.00000
82 0.1717 0.00000
83 -0.1237 0.00000
84 0.0066 0.00000
85 0.1177 0.00000
86 0.0313 0.00000
87 -0.0292 0.00000
88 -0.0846 0.00000
89 -0.1249 0.00000
90 -0.0479 0.00000
91 0.0571 0.00000
92 -0.0779 0.00000
93 -0.1244 0.00000
94 -0.1208 0.00000
95 -0.0331 0.00000
96 -0.0252 0.00000
97 0.1331 0.00000
98 -0.0083 0.00000
99 -0.1185 0.00000
100 -0.0266 0.00000
101 -0.0270 0.00000
102 -0.0242 0.00000
103 -0.0752 0.00000
104 0.0054 0.00000
105 0.3163 0.00000
106 0.0131 0.00000
107 -0.0410 0.00000
108 -0.0705 0.00000
109 0.1093 0.00000
110 -0.0051 0.00000
111 0.0642 0.00000
112 -0.0224 0.00000
113 0.5544 0.00000
114 0.3850 0.00000
115 -0.0176 0.00000
116 -0.0887 0.00000
117 0.0579 0.00000
118 0.0253 0.00000
119 0.0670 0.00000
120 0.4567 0.00000
121 -0.0247 0.00000
122 -0.0247 0.00000
123 0.1275 0.00000
124 -0.0567 0.00000
125 -0.0106 0.00000
126 0.0110 0.00000
127 0.7439 0.00000
128 -0.1099 0.00000
129 -0.0229 0.00000
130 -0.0304 0.00000
131 0.0124 0.00000
132 0.2203 0.00000
133 0.0039 0.00000
134 -0.0910 0.00000
135 -0.0203 0.00000
136 -0.0289 0.00000
137 -0.0293 0.00000
138 -0.0456 0.00000
139 -0.0492 0.00000
140 0.0885 0.00000
141 -0.0714 0.00000
142 -0.0594 0.00000
143 -0.0860 0.00000
144 0.2525 0.00000
145 -0.0270 0.00000
146 0.0292 0.00000
147 -0.0822 0.00000
148 0.0060 0.00000
149 0.0900 0.00000
150 -0.0208 0.00000
151 -0.0569 0.00000
152 -0.0019 0.00000
153 0.2124 0.00000
154 0.0944 0.00000
155 -0.0136 0.00000
156 -0.0284 0.00000
157 -0.0503 0.00000
158 -0.0094 0.00000
159 -0.0370 0.00000
160 0.1687 0.00000
161 0.0229 0.00000
162 -0.0759 0.00000
163 0.2001 0.00000
164 0.0349 0.00000
165 -0.0283 0.00000
166 -0.0257 0.00000
167 0.0681 0.00000
168 -0.0390 0.00000
169 -0.0423 0.00000
170 -0.1391 0.00000
171 -0.0894 0.00000
172 -0.0467 0.00000
173 -0.0470 0.00000
174 -0.0328 0.00000
175 0.0901 0.00000
176 0.0519 0.00000
177 -0.0105 0.00000
178 -0.0236 0.00000
179 -0.0158 0.00000
180 0.5775 0.00000
181 0.0287 0.00000
182 -0.0310 0.00000
183 -0.0256 0.00000
184 -0.0313 0.00000
185 -0.0730 0.00000
186 0.1336 0.00000
187 0.0316 0.00000
188 0.0605 0.00000
189 -0.0014 0.00000
190 -0.0774 0.00000
191 -0.0170 0.00000
192 -0.0045 0.00000
193 -0.0097 0.00000
194 -0.0565 0.00000
195 -0.0100 0.00000
196 -0.0149 0.00000
197 0.0481 0.00000
198 0.0149 0.00000
199 0.0197 0.00000
200 0.0076 0.00000
201 -0.0041 0.00000
202 0.0373 0.00000
203 -0.0506 0.00000
204 -0.0430 0.00000
205 -0.0594 0.00000
206 0.0550 0.00000
207 -0.0265 0.00000
208 -0.1067 0.00000
209 -0.0236 0.00000
210 -0.0366 0.00000
211 -0.0651 0.00000
212 0.0157 0.00000
213 -0.0553 0.00000
214 0.0024 0.00000
215 -0.0748 0.00000
216 -0.0130 0.00000
217 0.0458 0.00000
218 0.0256 0.00000
219 -0.0485 0.00000
220 -0.0338 0.00000
221 -0.0063 0.00000
222 -0.1424 0.00000
223 -0.0910 0.00000
224 -0.0116 0.00000
225 -0.0547 0.00000
226 -0.0396 0.00000
227 -0.1760 0.00000
228 -0.0737 0.00000
229 0.0017 0.00000
230 0.0079 0.00000
231 -0.2761 0.00000
232 0.0010 0.00000
233 0.0041 0.00000
234 0.0121 0.00000
235 -0.0193 0.00000
236 -0.0702 0.00000
237 -0.0732 0.00000
238 0.0120 0.00000
239 0.0208 0.00000
240 0.0041 0.00000
241 0.0085 0.00000
242 -0.1035 0.00000
243 -0.0116 0.00000
244 0.0062 0.00000
245 0.0372 0.00000
246 0.0503 0.00000
247 -0.0035 0.00000
248 0.0210 0.00000
249 -0.0269 0.00000
250 0.0035 0.00000
251 0.0018 0.00000
252 -0.0799 0.00000
253 -0.0449 0.00000
254 -0.0377 0.00000
255 -0.0536 0.00000
256 -0.1137 0.00000
257 -0.0343 0.00000
258 -0.0387 0.00000
259 0.0200 0.00000
260 -0.0075 0.00000
261 -0.0687 0.00000
262 -0.1218 0.00000
263 -0.0627 0.00000
264 -0.0299 0.00000
265 -0.0246 0.00000
266 -0.0783 0.00000
267 -0.0371 0.00000
268 -0.2743 0.00000
269 -0.0140 0.00000
270 -0.0460 0.00000
271 0.0581 0.00000
272 0.0977 0.00000
273 -0.0075 0.00000
274 -0.0082 0.00000
275 -0.0244 0.00000
276 -0.0536 0.00000
277 0.0590 0.00000
278 0.0144 0.00000
279 -0.0026 0.00000
280 -0.0553 0.00000
281 -0.2743 0.00000
282 -0.0532 0.00000
283 -0.0207 0.00000
284 -0.0821 0.00000
285 -0.0143 0.00000
286 -0.1351 0.00000
287 -0.0597 0.00000
288 -0.0199 0.00000
289 0.0187 0.00000
290 -0.0547 0.00000
291 -0.0722 0.00000
292 0.0124 0.00000
293 -0.0221 0.00000
294 -0.0546 0.00000
295 0.0355 0.00000
296 -0.0271 0.00000
297 -0.0424 0.00000
298 -0.0213 0.00000
299 -0.0115 0.00000
300 -0.0321 0.00000
301 0.0014 0.00000
302 0.0200 0.00000
303 0.0930 0.00000
304 0.0660 0.00000
305 -0.0264 0.00000
306 0.0032 0.00000
307 0.1709 0.00000
308 0.0006 0.00000
309 -0.0316 0.00000
310 0.0001 0.00000
311 0.0192 0.00000
312 -0.0909 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 2 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
4.99308 -8.58314 -6.39902
-8.58370 80.75333 25.00050
-6.39938 25.00012 10.84589
POSITION FORCE-CONSTANT FOR ION 2 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.183061 1.115614 0.351851
6.91212 12.64202 2.47850 9.492897 -62.526513 -21.235257
3.30114 13.37095 6.54526 -0.209160 -0.069880 0.258389
1.58211 14.48371 12.77615 -0.030196 -0.014961 0.040149
5.66537 1.17627 10.96933 0.020633 0.006913 0.001994
5.21834 4.06796 1.48534 -0.060200 0.056008 -0.004513
3.10052 6.07421 7.38022 0.027848 -0.002031 0.012231
7.00621 4.35706 5.61532 -0.099123 0.098115 0.143043
7.95648 3.23705 10.79214 0.008693 -0.007274 0.020533
10.46410 4.64492 1.65089 -0.021096 0.034880 -0.028253
7.14046 7.15171 14.59836 -0.011948 0.033461 0.000970
7.56563 8.55524 5.89892 -0.013393 0.006565 -0.029981
7.08709 11.41785 5.56091 -0.112362 -0.081655 -0.304903
7.87589 14.15857 9.20561 -0.007102 -0.023123 -0.016699
12.55273 0.37948 6.64386 -0.066484 -0.042666 0.005572
2.68650 0.52679 2.77040 -0.060883 -0.059032 -0.000027
0.46815 11.32224 4.06449 0.001875 -0.020177 -0.005546
4.82497 10.05974 14.58369 0.020063 -0.012156 -0.009380
3.88877 7.78641 10.68470 0.002708 0.009526 0.003613
0.24402 8.81852 8.03446 0.001422 0.006225 0.005873
12.14378 9.39982 0.59570 -0.030498 0.018867 0.007192
9.96516 0.75406 1.54958 0.419289 -0.152534 -0.128803
14.38940 14.31921 1.27489 0.009240 -0.037943 -0.010242
14.08625 5.15619 4.15751 -0.005639 0.035213 0.003749
3.26092 6.85370 0.04397 0.000328 0.012086 0.001344
1.46944 5.54052 10.95839 -0.001709 0.009343 0.008840
11.87646 7.09844 13.40931 -0.017510 0.027142 -0.006241
9.80663 13.22778 12.20053 0.001171 -0.009798 0.003537
14.26176 12.03870 12.26813 -0.012847 -0.001761 -0.001305
13.56389 3.49200 11.05340 -0.005286 -0.017794 0.006516
6.94073 1.39539 3.23779 1.734821 -1.601440 -1.772304
6.69807 13.76927 2.91821 -9.082352 52.371408 18.348111
5.73006 14.19730 3.98090 -1.727982 1.825313 2.521748
4.89931 13.43949 4.79360 0.166542 0.312479 -0.142812
4.14177 14.13787 5.74256 0.053182 0.119476 -0.069016
3.08834 13.71051 7.86363 0.040645 -0.058973 -0.169912
1.84945 13.32218 8.40267 -0.015275 -0.003447 0.038314
1.54259 13.57888 9.74126 0.002289 -0.007144 -0.014441
2.49606 14.22376 10.52246 -0.017138 0.009995 0.040808
2.52949 -0.01532 12.00083 0.036173 0.005481 -0.076098
4.56728 0.65488 11.07201 -0.036155 -0.009281 -0.011591
3.72340 14.60059 9.97406 0.013755 -0.003989 -0.022877
4.05908 14.35418 8.65308 0.016471 0.015693 0.046714
4.22965 0.85440 5.88760 0.007301 -0.087945 -0.008879
5.07414 1.59449 5.05825 -0.019801 0.032945 0.002339
5.88016 0.90440 4.16291 -0.393788 -0.387345 0.306749
4.04391 1.46060 13.38077 -0.011801 0.003386 0.004960
3.08155 2.32560 13.91170 -0.003774 -0.001794 -0.009894
3.39216 3.15733 14.98597 0.001707 -0.000472 0.000346
5.32635 1.42589 13.94171 -0.014706 0.027935 0.023800
5.73010 2.34468 -0.02139 0.051818 0.013027 -0.011723
4.76818 3.21885 0.50108 0.019620 0.000668 0.023559
4.36192 4.78614 2.30430 0.058516 -0.078194 -0.063464
4.74635 6.09826 2.58849 -0.004647 0.010390 0.013823
3.95336 6.87997 3.42936 0.000507 -0.019165 -0.010762
3.22089 4.22932 2.89355 -0.014497 0.009615 0.003753
2.42816 5.03247 3.72017 0.009559 -0.003088 -0.012568
2.77735 6.36095 3.98043 -0.007645 0.008126 0.005866
4.18722 5.48975 7.34636 0.036935 -0.021770 -0.055208
6.16769 4.66812 6.44669 0.092496 -0.063659 -0.092432
6.18888 4.44474 7.91424 -0.011765 -0.005733 0.003492
7.18922 3.89859 8.69198 -0.005752 0.002804 0.006988
6.93271 3.79430 10.06494 -0.020507 0.011492 -0.023051
8.27940 3.64007 12.06486 -0.010050 -0.001181 -0.016992
9.16911 2.78014 12.73449 -0.000358 0.010715 0.012319
9.65997 3.11174 13.99701 0.000631 -0.001498 -0.000644
9.20100 4.28941 14.57782 -0.004389 0.010336 0.006744
9.59567 4.97547 0.85859 0.039677 -0.085151 0.030103
7.91384 6.23031 14.83245 0.015554 -0.043376 -0.000914
8.29243 5.11441 13.92044 0.002807 -0.001739 0.008882
7.83424 4.84145 12.64225 -0.002335 0.000422 -0.002741
5.68755 4.15554 10.61083 -0.000607 -0.001394 0.004748
4.69421 4.71898 9.80326 0.003867 -0.002731 -0.001184
4.97468 4.88772 8.45116 0.007483 -0.003427 0.002060
8.50706 6.78048 2.23805 0.000927 -0.028282 -0.032717
8.71780 6.08333 3.43724 0.007720 -0.008742 0.003023
8.48207 6.70954 4.65263 -0.000478 0.013729 -0.025213
8.03896 8.10350 2.27579 -0.001770 0.009358 -0.008333
7.76342 8.71700 3.50377 0.030540 -0.054915 -0.035749
7.98211 8.00951 4.68533 -0.009786 0.009060 0.064583
8.48382 8.75262 6.90546 0.020928 -0.000643 0.024840
7.97079 8.86115 8.20508 -0.006693 0.001262 -0.004825
8.83820 9.11272 9.26833 0.003555 0.002088 -0.004609
9.85753 8.89302 6.67462 -0.008535 0.002936 -0.001537
10.71366 9.14193 7.75034 0.005014 0.002471 0.002420
10.21227 9.25451 9.04918 -0.001316 0.000441 -0.002043
7.67737 12.20295 6.28514 0.094503 0.243197 0.263608
8.06017 13.58301 8.14076 0.026351 0.048308 0.031072
9.22149 13.69194 7.21567 0.022697 0.020306 0.003925
10.38020 14.42573 7.36775 -0.036589 -0.016147 0.001360
11.34088 14.32653 6.35053 0.052076 0.027443 -0.008678
13.70055 0.20899 5.88957 0.041349 -0.016305 -0.028800
14.41266 1.38070 5.59799 0.004196 -0.003957 -0.009115
0.50689 1.37485 4.87741 0.000520 0.006083 -0.003010
0.89014 0.13834 4.37228 -0.004133 -0.014069 0.003904
1.85046 14.46794 3.30568 0.081288 0.129044 -0.016015
0.77016 12.50477 3.97863 0.001220 0.012661 0.018701
0.15316 13.65735 4.68623 0.021022 0.001605 -0.018192
14.07981 13.63040 5.41563 -0.015336 0.009263 0.010429
11.08902 13.57298 5.18823 0.000063 -0.018183 -0.033604
9.90671 12.83559 5.05902 -0.014788 0.047962 0.053503
8.98540 12.88315 6.09810 -0.028216 -0.007493 -0.008753
2.53959 12.30345 2.22215 -0.049347 0.046551 0.060119
2.76837 12.82412 0.94389 -0.010822 0.011957 0.002860
3.56150 12.12014 0.04317 0.011662 0.017952 -0.013770
3.06214 11.05144 2.57489 -0.015288 0.021572 0.042539
3.84682 10.34344 1.66831 0.050834 -0.016612 0.004628
4.12117 10.89201 0.41539 -0.008036 0.009132 -0.020129
5.56852 10.75286 13.63444 -0.029213 -0.032534 0.017019
5.59821 10.24674 12.33514 0.007150 0.017303 -0.004194
6.27419 10.96686 11.34448 -0.002747 0.000429 0.012603
6.27762 11.90970 13.97679 0.042880 -0.045741 -0.013103
6.94292 12.61267 12.97587 0.039699 0.054912 0.018584
6.92543 12.16247 11.65160 -0.015489 -0.009440 0.021327
2.82875 8.29661 10.33235 -0.005855 -0.009442 -0.019704
1.00545 8.81435 8.99186 0.006728 -0.007451 -0.009827
0.87473 9.57527 10.27686 -0.001492 0.004407 0.004916
-0.09717 10.47686 10.67909 0.003413 -0.000288 0.001749
0.08321 11.03714 11.94725 0.001174 -0.001347 -0.004411
11.81085 10.60756 0.81083 0.074038 -0.025178 -0.014407
10.42125 10.98336 0.99240 -0.041119 -0.029594 0.003528
10.01553 12.29487 1.14956 -0.010766 -0.061093 0.084240
11.00547 13.29140 1.18374 -0.037157 -0.011705 0.001554
10.96967 0.03771 1.47311 -0.264250 0.340661 0.035467
13.17063 14.19057 1.27849 -0.031554 0.115928 0.023783
12.37050 12.95575 1.07228 -0.058783 -0.046627 -0.017569
12.80289 11.66590 0.87605 -0.028282 -0.023251 -0.000340
1.14977 10.72694 12.78773 0.003415 -0.000813 -0.003358
2.11444 9.80681 12.35906 -0.009334 0.003600 -0.006991
1.96471 9.25383 11.09174 -0.002586 0.003219 -0.000310
12.65326 1.80622 2.13596 0.006054 0.019388 0.007361
11.92242 2.32507 3.21704 -0.018922 -0.018383 0.001698
12.35149 3.48152 3.86024 0.006322 0.002112 -0.002988
13.78462 2.48652 1.66817 -0.002732 -0.003731 -0.003600
14.21258 3.64397 2.31597 0.005070 0.006332 -0.002863
13.51432 4.12208 3.42627 -0.009393 -0.015851 -0.011386
13.50946 6.42405 4.17306 0.013119 -0.028436 -0.003302
14.15713 7.37183 4.97322 0.001509 0.007705 0.001659
13.68610 8.68316 4.99563 0.004462 -0.001196 0.002374
12.37927 6.76056 3.42820 -0.006670 0.003699 -0.005912
11.91624 8.07973 3.46959 0.005984 -0.003291 0.003055
12.57043 9.04474 4.23638 -0.002330 -0.000596 -0.001670
2.34538 6.46776 14.23056 0.008343 -0.014543 -0.008785
1.48648 5.87785 12.13822 0.010413 -0.010671 -0.012967
0.34626 6.23312 13.03324 -0.002348 0.002542 0.005488
14.03503 6.35318 12.63878 -0.000976 0.002654 0.000305
13.22458 6.80352 13.68480 0.019168 -0.006127 0.004377
11.58158 8.39329 13.09957 0.007414 -0.034221 0.006777
10.22089 8.73474 12.99915 -0.010425 0.000187 0.000428
9.83325 10.04746 12.72480 0.011819 -0.009584 0.000203
10.82037 11.00515 12.49955 0.001572 -0.002571 0.003838
10.72419 12.44145 12.28699 0.016011 0.004777 -0.001466
12.95419 11.85347 12.33929 0.014912 0.027426 -0.009480
12.18712 10.64325 12.56205 -0.008147 -0.023063 0.004356
12.59181 9.35428 12.87324 0.003503 0.015877 -0.005712
13.78425 7.08179 -0.03977 -0.002043 0.000553 -0.002634
0.11272 6.97309 0.32893 0.000051 0.001415 -0.000783
0.85837 6.52483 14.30418 -0.003370 -0.000348 -0.000507
12.49985 14.25050 11.88808 0.001847 0.008213 -0.000175
11.90637 0.20260 10.89610 0.000085 0.005338 -0.001287
12.21772 1.51578 10.56583 -0.003784 -0.007948 -0.002055
13.54070 0.25004 12.69649 0.006442 0.002249 -0.000031
13.84027 1.56722 12.37613 0.002810 -0.005678 0.005565
13.18604 2.20295 11.31038 0.006206 0.012066 -0.001067
12.99325 4.16509 9.96157 -0.002658 0.004344 -0.006638
13.76992 4.33156 8.81709 0.003775 -0.000460 0.001010
13.24817 5.06478 7.74887 -0.000723 0.002713 -0.000667
11.71902 4.72503 10.07098 -0.001092 0.000820 0.003614
11.21029 5.45849 8.99476 0.000163 0.002668 -0.001053
11.97062 5.62471 7.83358 0.000426 0.001023 0.003039
7.40491 0.25079 2.56876 0.363235 9.061734 1.502225
3.74150 0.68340 12.22432 -0.004026 -0.001456 0.003497
4.93806 5.29270 6.18987 -0.044689 0.032598 0.039413
8.71178 6.09204 1.00750 -0.025765 0.046331 0.003614
7.19766 12.67306 7.52703 0.005536 -0.125657 -0.107898
1.77398 13.05396 3.15375 -0.007366 -0.060707 -0.013923
2.19321 8.09301 9.11103 -0.003868 0.012809 0.012527
12.30368 0.54365 1.58527 0.098946 -0.095207 0.004384
2.62996 6.02880 12.92544 -0.004725 0.008739 0.006994
12.14735 12.90559 12.18585 0.007848 -0.009071 -0.001456
4.86019 12.35332 4.72842 -0.087461 -0.055481 0.099941
1.13250 12.83212 7.74347 0.004021 0.002899 -0.001781
0.57038 13.31026 10.15313 -0.000587 0.002765 0.000799
5.09487 -0.01510 8.31758 -0.017976 0.007686 -0.016137
3.57998 1.35851 6.60310 -0.011850 -0.009217 0.015742
5.10068 2.68095 5.10130 -0.011450 0.003358 0.006469
2.72285 3.91092 0.36041 -0.003528 -0.002509 0.000680
2.08404 2.35968 13.47442 0.000668 -0.001304 -0.002434
6.07944 0.75522 13.53267 0.001902 0.010887 0.000984
6.72918 2.34649 0.41405 -0.014580 -0.025756 0.056326
4.25784 7.90367 3.65190 -0.003772 -0.000063 0.007172
5.64719 6.50148 2.12867 -0.002087 -0.013410 -0.000113
2.95976 3.18537 2.70970 0.013312 0.003698 0.004630
1.52270 4.62496 4.17014 0.004406 0.000923 0.001588
2.15269 6.97584 4.62705 0.001772 -0.001498 0.001672
8.25551 0.28734 1.98320 -0.455391 -0.044788 0.339416
8.13926 3.56649 8.27408 -0.004904 -0.001718 -0.006220
9.46187 1.85509 12.23692 -0.002256 0.002778 0.000803
10.34901 2.45671 14.52929 -0.007551 0.000479 0.004983
7.16085 5.52639 12.13056 -0.002019 -0.006211 -0.002385
5.49570 3.96558 11.66608 -0.001372 -0.003496 0.000736
3.72219 5.00149 10.21158 0.003031 -0.004024 -0.001218
8.63381 6.16078 5.57990 -0.008847 -0.001831 -0.003041
9.02101 5.04087 3.42646 -0.024489 -0.019661 -0.004210
7.84003 8.63836 1.35011 0.002184 -0.024665 -0.020018
7.37174 9.73422 3.54705 0.007325 -0.073449 0.050491
8.43259 9.19370 10.27763 0.001295 -0.004157 -0.000252
6.89787 8.73831 8.36307 -0.001109 -0.005178 -0.000816
10.25872 8.80031 5.66577 0.005521 -0.004540 -0.001066
11.78514 9.23388 7.56028 -0.000090 -0.001343 -0.000874
10.88532 9.43616 9.88795 0.000943 -0.001172 -0.001205
4.64877 5.64588 5.27345 0.000460 -0.018226 0.004327
10.62636 0.37756 8.29535 -0.002786 0.000858 -0.003388
14.03329 2.32655 5.98311 0.001296 0.000257 -0.001337
1.03854 2.28638 4.60646 0.006030 -0.004480 0.003697
13.56774 12.70820 5.68768 0.002369 -0.002117 0.001437
11.81855 13.55399 4.38142 -0.000910 0.005580 0.001697
9.72032 12.24179 4.16304 0.067440 -0.013153 0.004015
3.67200 12.46162 14.08477 -0.008452 0.003072 -0.004736
2.33415 13.77784 0.65058 0.000533 0.004996 -0.000542
2.85322 10.63172 3.55751 -0.007981 0.000580 0.001502
4.26262 9.36874 1.91797 -0.017950 -0.031513 -0.003667
6.28170 10.58305 10.32209 -0.002086 -0.000243 0.003324
5.09212 9.31040 12.09925 -0.005397 -0.001658 0.003480
6.37062 12.33586 -0.01487 -0.045272 0.026944 -0.151924
7.49950 13.51455 13.22862 -0.005268 0.000437 -0.003064
7.42767 12.74449 10.88105 -0.000830 0.008238 0.006856
6.32610 12.35425 7.93937 -0.021205 0.017035 -0.012416
14.09941 10.70405 9.93707 0.002986 0.001606 -0.001234
9.69430 10.17071 0.99738 0.018358 -0.022336 -0.011820
8.95790 12.53447 1.28500 0.209440 0.102422 -0.133616
13.86131 11.40731 0.81621 -0.004870 -0.002767 0.000854
1.23233 11.21786 13.75728 -0.007553 0.000341 -0.007128
2.95460 9.54994 13.00470 -0.007506 -0.006093 -0.005838
11.79829 3.87515 4.71360 -0.004755 -0.004215 -0.001765
11.02209 1.81923 3.56058 -0.020203 0.008321 -0.007751
14.34810 2.09183 0.82552 0.003305 0.002466 -0.001265
0.07040 4.21031 2.08127 0.003703 -0.002185 0.000196
14.21254 9.42091 5.59919 0.000637 0.000977 -0.000454
-0.01132 7.12463 5.66532 0.000356 -0.000486 -0.002228
11.86196 6.01477 2.82423 -0.000953 -0.003480 -0.000880
11.04183 8.34732 2.87706 0.000809 -0.003230 -0.002705
12.21940 10.07763 4.23454 0.003272 0.003153 0.000604
2.50486 7.36566 8.43984 0.010896 -0.022974 -0.017315
13.63405 6.19054 11.63898 0.000214 -0.001590 -0.001084
9.47047 7.96753 13.18466 0.000560 -0.004294 -0.001308
8.77757 10.32005 12.69877 0.004166 -0.004076 -0.004571
13.63994 9.08419 12.96413 0.000013 -0.001745 -0.000865
13.09780 7.43104 0.72829 0.001810 -0.004014 -0.000376
0.51208 7.18301 1.32213 0.000423 -0.003906 0.000890
11.71525 2.00915 9.73547 -0.000458 0.000908 -0.000057
11.07275 14.34952 10.27307 -0.000088 0.000584 -0.000278
14.00163 14.44519 13.44824 0.002898 0.001676 -0.000454
14.59555 2.11545 12.93824 0.001841 -0.002099 -0.000207
13.84873 5.21437 6.85150 0.001477 -0.001758 -0.000872
14.77693 3.91491 8.78749 0.002119 -0.000893 -0.001851
11.14427 4.59156 10.98905 -0.002730 -0.001182 0.000554
10.22398 5.91877 9.07192 -0.002870 -0.003645 -0.000172
11.57888 6.21367 7.00378 -0.000512 -0.002232 -0.002272
3.57138 6.03858 12.54076 0.001273 -0.010795 -0.000090
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 2 DIRECTION 2 : 0.446 -1.421 -0.534
rigid augmentation : -0.000 -0.629 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.446 -6.792 -0.534
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 6/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 9( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11854669
-V(xc)+E(xc) XCENC = 0.14465465
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26434110
---------------------------------------------------
free energy TOTEN = -0.23823314 eV
energy without entropy = -0.23823314
----------------------------------------- Iteration 9( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13064E+01 rms(broyden)= 0.12882E+01
rms(prec ) = 0.13868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11854669
-V(xc)+E(xc) XCENC = 0.14465465
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25314182
---------------------------------------------------
free energy TOTEN = -0.22703386 eV
energy without entropy = -0.22703386
----------------------------------------- Iteration 9( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483279; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483152; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.66871E+00 rms(broyden)= 0.66726E+00
rms(prec ) = 0.71247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
1.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12738509
-V(xc)+E(xc) XCENC = 0.15499138
PAW double counting = 0.00515145 -0.00515519
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24556043
---------------------------------------------------
free energy TOTEN = -0.21795788 eV
energy without entropy = -0.21795788
----------------------------------------- Iteration 9( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483414; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483018; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.22891E+00 rms(broyden)= 0.22866E+00
rms(prec ) = 0.24360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
0.8220 2.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13483934
-V(xc)+E(xc) XCENC = 0.16390634
PAW double counting = 0.02156197 -0.02157183
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23955159
---------------------------------------------------
free energy TOTEN = -0.21049445 eV
energy without entropy = -0.21049445
----------------------------------------- Iteration 9( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483459; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482972; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.84444E-01 rms(broyden)= 0.84356E-01
rms(prec ) = 0.92106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
2.3836 1.6159 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13602341
-V(xc)+E(xc) XCENC = 0.16562555
PAW double counting = 0.02949852 -0.02951203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23868955
---------------------------------------------------
free energy TOTEN = -0.20910093 eV
energy without entropy = -0.20910093
----------------------------------------- Iteration 9( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483519; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482912; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19945E-01 rms(broyden)= 0.19916E-01
rms(prec ) = 0.25356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
2.4581 1.6935 1.0398 0.7879
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13569532
-V(xc)+E(xc) XCENC = 0.16535436
PAW double counting = 0.03398274 -0.03399789
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23897055
---------------------------------------------------
free energy TOTEN = -0.20932666 eV
energy without entropy = -0.20932666
----------------------------------------- Iteration 9( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483517; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482914; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.98367E-02 rms(broyden)= 0.98211E-02
rms(prec ) = 0.13881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5384 1.8685 1.4114 0.7671 0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13566196
-V(xc)+E(xc) XCENC = 0.16527951
PAW double counting = 0.03444244 -0.03445766
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23898913
---------------------------------------------------
free energy TOTEN = -0.20938680 eV
energy without entropy = -0.20938680
----------------------------------------- Iteration 9( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483553; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482879; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.59263E-02 rms(broyden)= 0.59113E-02
rms(prec ) = 0.90758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.5633 1.9889 1.4561 0.8590 0.8590 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13563284
-V(xc)+E(xc) XCENC = 0.16521967
PAW double counting = 0.03461253 -0.03462777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23900711
---------------------------------------------------
free energy TOTEN = -0.20943552 eV
energy without entropy = -0.20943552
----------------------------------------- Iteration 9( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483545; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482886; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.33817E-02 rms(broyden)= 0.33698E-02
rms(prec ) = 0.59440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.5742 2.2606 1.5594 1.3489 0.7905 0.7905 0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13562894
-V(xc)+E(xc) XCENC = 0.16520411
PAW double counting = 0.03462427 -0.03463952
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23900804
---------------------------------------------------
free energy TOTEN = -0.20944812 eV
energy without entropy = -0.20944812
----------------------------------------- Iteration 9( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483562; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482869; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17416E-02 rms(broyden)= 0.17386E-02
rms(prec ) = 0.32998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
3.2089 2.5164 1.7769 1.1768 1.1768 0.7858 0.7769 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13563859
-V(xc)+E(xc) XCENC = 0.16519875
PAW double counting = 0.03460866 -0.03462390
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23899705
---------------------------------------------------
free energy TOTEN = -0.20945212 eV
energy without entropy = -0.20945212
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0441 0.00000
2 0.0477 0.00000
3 0.2072 0.00000
4 -0.0417 0.00000
5 0.0165 0.00000
6 -0.0062 0.00000
7 -0.0672 0.00000
8 0.0344 0.00000
9 -0.0124 0.00000
10 0.0277 0.00000
11 -0.1669 0.00000
12 0.0904 0.00000
13 0.0279 0.00000
14 0.0105 0.00000
15 0.0114 0.00000
16 0.0028 0.00000
17 0.0228 0.00000
18 -0.0112 0.00000
19 -0.0412 0.00000
20 -0.0148 0.00000
21 0.0266 0.00000
22 -1.5806 0.00000
23 -0.0660 0.00000
24 -0.4820 0.00000
25 -0.0159 0.00000
26 0.0294 0.00000
27 -0.0124 0.00000
28 -0.0882 0.00000
29 -1.8937 0.00000
30 -0.0540 0.00000
31 -0.0670 0.00000
32 0.0276 0.00000
33 -0.0104 0.00000
34 0.0126 0.00000
35 0.0949 0.00000
36 -0.0148 0.00000
37 -0.0096 0.00000
38 0.0504 0.00000
39 -0.0356 0.00000
40 -0.3923 0.00000
41 -0.0500 0.00000
42 -0.0296 0.00000
43 0.0914 0.00000
44 0.0413 0.00000
45 0.0127 0.00000
46 -0.0235 0.00000
47 0.0475 0.00000
48 0.0232 0.00000
49 -0.0237 0.00000
50 0.3632 0.00000
51 -0.0406 0.00000
52 0.0456 0.00000
53 0.0001 0.00000
54 -0.1153 0.00000
55 -0.0030 0.00000
56 0.0328 0.00000
57 -0.0531 0.00000
58 -0.1572 0.00000
59 -0.0047 0.00000
60 -0.0148 0.00000
61 -0.0389 0.00000
62 -0.0346 0.00000
63 0.0337 0.00000
64 0.1069 0.00000
65 0.0120 0.00000
66 -0.0319 0.00000
67 -0.0486 0.00000
68 0.0549 0.00000
69 -0.0336 0.00000
70 0.1082 0.00000
71 0.0312 0.00000
72 0.0355 0.00000
73 -0.0217 0.00000
74 0.2852 0.00000
75 0.0846 0.00000
76 -0.0571 0.00000
77 0.0298 0.00000
78 -0.0076 0.00000
79 0.3331 0.00000
80 0.0063 0.00000
81 -0.0205 0.00000
82 0.0826 0.00000
83 -0.0946 0.00000
84 0.0032 0.00000
85 0.0328 0.00000
86 -0.0036 0.00000
87 0.0042 0.00000
88 -0.0879 0.00000
89 -0.0903 0.00000
90 -0.0403 0.00000
91 0.0255 0.00000
92 -0.0109 0.00000
93 -0.1034 0.00000
94 -0.1059 0.00000
95 -0.0359 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 2 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
2.69157 -7.86161 -4.74563
-7.86089 25.88240 12.45671
-4.74564 12.45685 7.10332
POSITION FORCE-CONSTANT FOR ION 2 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.112376 -0.113103 0.051414
6.91212 12.64202 2.47850 6.155724 -21.228559 -13.441154
3.30114 13.37095 6.54526 -0.146130 -0.030379 0.204863
1.58211 14.48371 12.77615 -0.019848 -0.005488 0.038061
5.66537 1.17627 10.96933 0.014689 0.004813 0.013399
5.21834 4.06796 1.48534 -0.006624 -0.002204 -0.013192
3.10052 6.07421 7.38022 0.003866 0.003479 0.008790
7.00621 4.35706 5.61532 -0.031958 0.040827 0.053698
7.95648 3.23705 10.79214 0.015027 -0.008168 0.029688
10.46410 4.64492 1.65089 -0.006581 0.007835 -0.010522
7.14046 7.15171 14.59836 -0.009074 0.018794 -0.004509
7.56563 8.55524 5.89892 0.007250 -0.004042 -0.003141
7.08709 11.41785 5.56091 0.085642 -0.029518 0.155535
7.87589 14.15857 9.20561 0.004012 0.021506 0.066465
12.55273 0.37948 6.64386 0.020191 0.011442 -0.000850
2.68650 0.52679 2.77040 -0.046046 -0.036270 -0.013019
0.46815 11.32224 4.06449 0.000125 -0.013432 -0.007733
4.82497 10.05974 14.58369 0.052288 -0.008210 -0.064086
3.88877 7.78641 10.68470 0.007294 0.006100 0.009749
0.24402 8.81852 8.03446 0.006100 0.002504 0.014359
12.14378 9.39982 0.59570 -0.034291 0.039915 0.008726
9.96516 0.75406 1.54958 0.077666 -0.058283 -0.052103
14.38940 14.31921 1.27489 -0.022400 -0.020915 -0.009874
14.08625 5.15619 4.15751 -0.004845 0.002988 -0.005320
3.26092 6.85370 0.04397 0.000899 0.006498 0.000349
1.46944 5.54052 10.95839 -0.002119 0.005043 0.013594
11.87646 7.09844 13.40931 -0.013753 0.022776 -0.004265
9.80663 13.22778 12.20053 -0.001854 -0.005649 0.010096
14.26176 12.03870 12.26813 -0.028088 0.001810 0.003370
13.56389 3.49200 11.05340 -0.002063 -0.017668 0.010642
6.94073 1.39539 3.23779 -0.479740 -0.066610 -0.241896
6.69807 13.76927 2.91821 -5.213754 17.734753 14.995234
5.73006 14.19730 3.98090 -1.272682 3.272797 0.346078
4.89931 13.43949 4.79360 0.220275 0.124902 -0.154682
4.14177 14.13787 5.74256 0.214436 0.074395 -0.101319
3.08834 13.71051 7.86363 0.036922 -0.046084 -0.156292
1.84945 13.32218 8.40267 -0.016909 -0.004168 0.037547
1.54259 13.57888 9.74126 -0.001514 -0.008030 -0.015421
2.49606 14.22376 10.52246 -0.010307 0.012374 0.045050
2.52949 -0.01532 12.00083 0.005382 -0.010340 -0.074887
4.56728 0.65488 11.07201 -0.016281 -0.011442 -0.038653
3.72340 14.60059 9.97406 0.012024 0.000575 -0.016856
4.05908 14.35418 8.65308 0.020824 0.017950 0.037257
4.22965 0.85440 5.88760 -0.007430 0.045372 -0.007943
5.07414 1.59449 5.05825 0.027398 0.209403 0.106116
5.88016 0.90440 4.16291 -0.465500 -0.199741 0.346396
4.04391 1.46060 13.38077 -0.014539 -0.010835 -0.016829
3.08155 2.32560 13.91170 0.003874 0.001278 -0.000034
3.39216 3.15733 14.98597 0.002291 -0.002495 -0.001724
5.32635 1.42589 13.94171 -0.012727 0.010660 0.015977
5.73010 2.34468 -0.02139 0.013913 0.002058 -0.002312
4.76818 3.21885 0.50108 0.007354 0.014487 0.021086
4.36192 4.78614 2.30430 0.000603 -0.011166 -0.002411
4.74635 6.09826 2.58849 -0.001275 -0.001329 0.000856
3.95336 6.87997 3.42936 -0.001177 -0.002444 -0.003402
3.22089 4.22932 2.89355 -0.004663 0.002377 -0.005324
2.42816 5.03247 3.72017 0.003558 -0.001194 -0.007712
2.77735 6.36095 3.98043 -0.000634 0.001149 -0.001126
4.18722 5.48975 7.34636 0.021935 -0.013074 -0.034682
6.16769 4.66812 6.44669 0.031455 -0.031118 -0.045078
6.18888 4.44474 7.91424 -0.004529 -0.001820 0.004752
7.18922 3.89859 8.69198 -0.001227 0.001360 0.005446
6.93271 3.79430 10.06494 -0.018899 0.010791 -0.020351
8.27940 3.64007 12.06486 -0.008460 -0.006443 -0.028499
9.16911 2.78014 12.73449 0.000273 0.001636 0.005559
9.65997 3.11174 13.99701 -0.001857 0.001484 -0.000308
9.20100 4.28941 14.57782 0.000185 0.002368 0.005364
9.59567 4.97547 0.85859 0.009386 -0.021325 0.006961
7.91384 6.23031 14.83245 0.017639 -0.025241 0.013238
8.29243 5.11441 13.92044 0.000144 -0.002255 -0.001489
7.83424 4.84145 12.64225 0.000151 0.003448 0.004793
5.68755 4.15554 10.61083 0.004085 -0.002437 0.002255
4.69421 4.71898 9.80326 0.001779 -0.001770 -0.003389
4.97468 4.88772 8.45116 0.007622 -0.003906 0.004361
8.50706 6.78048 2.23805 0.001431 -0.007070 -0.004813
8.71780 6.08333 3.43724 0.001603 -0.002199 -0.001518
8.48207 6.70954 4.65263 0.000342 0.002968 -0.003279
8.03896 8.10350 2.27579 0.003239 -0.004542 0.013839
7.76342 8.71700 3.50377 -0.004689 0.008955 -0.012114
7.98211 8.00951 4.68533 -0.003928 0.003317 0.018373
8.48382 8.75262 6.90546 -0.007365 -0.000410 -0.010996
7.97079 8.86115 8.20508 -0.002144 -0.000340 0.002390
8.83820 9.11272 9.26833 0.001775 0.000272 -0.009965
9.85753 8.89302 6.67462 -0.000448 -0.000766 0.004625
10.71366 9.14193 7.75034 -0.000904 -0.000674 -0.002063
10.21227 9.25451 9.04918 -0.001062 0.000905 0.001299
7.67737 12.20295 6.28514 -0.090139 -0.085747 -0.110003
8.06017 13.58301 8.14076 -0.046428 -0.050343 -0.071127
9.22149 13.69194 7.21567 -0.006009 -0.005971 -0.011091
10.38020 14.42573 7.36775 0.012445 -0.002357 -0.008659
11.34088 14.32653 6.35053 -0.020293 -0.008230 0.005035
13.70055 0.20899 5.88957 -0.010597 -0.011677 0.009060
14.41266 1.38070 5.59799 0.011508 -0.003220 -0.010313
0.50689 1.37485 4.87741 -0.004078 0.003721 0.000241
0.89014 0.13834 4.37228 0.004618 -0.010955 -0.002036
1.85046 14.46794 3.30568 0.054752 0.086419 0.001270
0.77016 12.50477 3.97863 0.003749 0.009817 0.019328
0.15316 13.65735 4.68623 0.011646 0.002201 -0.010301
14.07981 13.63040 5.41563 -0.005887 0.001266 0.003857
11.08902 13.57298 5.18823 -0.001940 0.001357 0.006879
9.90671 12.83559 5.05902 0.001420 0.003707 0.013686
8.98540 12.88315 6.09810 0.013597 0.005451 -0.001372
2.53959 12.30345 2.22215 -0.031983 0.018322 0.045270
2.76837 12.82412 0.94389 -0.012362 0.017956 0.016520
3.56150 12.12014 0.04317 0.021962 0.009454 -0.017214
3.06214 11.05144 2.57489 -0.018673 0.010869 0.016585
3.84682 10.34344 1.66831 0.027496 -0.008751 0.000732
4.12117 10.89201 0.41539 -0.032696 0.021127 0.040330
5.56852 10.75286 13.63444 -0.073425 -0.076903 0.105858
5.59821 10.24674 12.33514 0.025492 0.037764 -0.005381
6.27419 10.96686 11.34448 -0.002450 -0.002081 0.015400
6.27762 11.90970 13.97679 0.079312 -0.016021 -0.060215
6.94292 12.61267 12.97587 0.033492 0.049434 0.038093
6.92543 12.16247 11.65160 -0.009351 -0.003765 0.011123
2.82875 8.29661 10.33235 -0.011346 -0.006067 -0.025346
1.00545 8.81435 8.99186 -0.002490 -0.004837 -0.017102
0.87473 9.57527 10.27686 -0.001462 0.003812 0.006906
-0.09717 10.47686 10.67909 0.000455 0.000651 0.002864
0.08321 11.03714 11.94725 0.006245 -0.008143 -0.003971
11.81085 10.60756 0.81083 0.050789 -0.020652 -0.001817
10.42125 10.98336 0.99240 -0.093832 -0.017070 0.003718
10.01553 12.29487 1.14956 0.027150 -0.002703 0.001421
11.00547 13.29140 1.18374 -0.058283 0.045655 0.002751
10.96967 0.03771 1.47311 -0.003135 0.096319 0.013843
13.17063 14.19057 1.27849 0.007229 0.053014 0.018129
12.37050 12.95575 1.07228 -0.027204 -0.050654 -0.007478
12.80289 11.66590 0.87605 -0.017258 0.003607 0.003193
1.14977 10.72694 12.78773 0.001783 0.001051 0.001085
2.11444 9.80681 12.35906 -0.007800 0.002706 -0.005218
1.96471 9.25383 11.09174 -0.002471 0.003118 0.001056
12.65326 1.80622 2.13596 0.004743 0.024651 0.010363
11.92242 2.32507 3.21704 -0.006044 -0.006950 -0.001443
12.35149 3.48152 3.86024 0.000086 -0.000367 -0.001625
13.78462 2.48652 1.66817 -0.001610 -0.003196 -0.002288
14.21258 3.64397 2.31597 0.000621 0.000931 -0.003027
13.51432 4.12208 3.42627 -0.001070 -0.001910 0.000549
13.50946 6.42405 4.17306 0.002631 -0.007534 -0.000014
14.15713 7.37183 4.97322 -0.000092 0.001432 0.000369
13.68610 8.68316 4.99563 0.001113 -0.000681 0.000542
12.37927 6.76056 3.42820 -0.001942 -0.000291 -0.003326
11.91624 8.07973 3.46959 0.002747 -0.000527 0.001275
12.57043 9.04474 4.23638 -0.001707 0.002224 -0.002331
2.34538 6.46776 14.23056 0.002458 -0.007997 -0.007022
1.48648 5.87785 12.13822 0.002467 -0.008433 -0.015773
0.34626 6.23312 13.03324 -0.002296 0.000880 0.004498
14.03503 6.35318 12.63878 -0.001619 0.000158 -0.000765
13.22458 6.80352 13.68480 0.016546 -0.005856 0.003927
11.58158 8.39329 13.09957 0.001367 -0.029023 0.003763
10.22089 8.73474 12.99915 -0.006390 -0.001199 0.001994
9.83325 10.04746 12.72480 0.012531 -0.006200 -0.000202
10.82037 11.00515 12.49955 0.001772 -0.005592 0.004619
10.72419 12.44145 12.28699 0.021209 0.000313 -0.005661
12.95419 11.85347 12.33929 0.019371 0.028572 -0.013324
12.18712 10.64325 12.56205 -0.011580 -0.023510 0.003780
12.59181 9.35428 12.87324 0.002818 0.016751 -0.005549
13.78425 7.08179 -0.03977 -0.002432 -0.000219 -0.001801
0.11272 6.97309 0.32893 0.000249 0.000460 0.000948
0.85837 6.52483 14.30418 -0.002941 -0.000941 -0.000065
12.49985 14.25050 11.88808 0.001717 0.012541 -0.001079
11.90637 0.20260 10.89610 -0.004941 0.003218 -0.003310
12.21772 1.51578 10.56583 -0.004307 -0.006041 -0.001207
13.54070 0.25004 12.69649 0.005167 0.001458 0.001959
13.84027 1.56722 12.37613 0.001350 -0.004782 0.005533
13.18604 2.20295 11.31038 0.004008 0.009554 -0.002571
12.99325 4.16509 9.96157 -0.003624 0.005127 -0.009393
13.76992 4.33156 8.81709 0.002737 -0.001864 0.002636
13.24817 5.06478 7.74887 -0.001777 0.000272 0.001391
11.71902 4.72503 10.07098 0.000203 -0.000520 0.002429
11.21029 5.45849 8.99476 -0.001157 0.001215 0.000346
11.97062 5.62471 7.83358 0.000126 -0.000400 0.002119
7.40491 0.25079 2.56876 0.842512 0.172341 -2.393924
3.74150 0.68340 12.22432 0.006304 0.005725 0.025976
4.93806 5.29270 6.18987 -0.015019 0.016618 0.026926
8.71178 6.09204 1.00750 -0.011388 0.011083 -0.010511
7.19766 12.67306 7.52703 0.036774 0.047328 0.053878
1.77398 13.05396 3.15375 -0.001978 -0.041361 -0.020378
2.19321 8.09301 9.11103 0.001918 0.005937 0.019179
12.30368 0.54365 1.58527 0.002534 -0.048986 -0.000049
2.62996 6.02880 12.92544 -0.000499 0.003473 0.008305
12.14735 12.90559 12.18585 0.007391 -0.005978 -0.000266
4.86019 12.35332 4.72842 -0.014538 -0.041092 -0.035885
1.13250 12.83212 7.74347 0.002376 0.002315 -0.001132
0.57038 13.31026 10.15313 -0.001331 0.002303 0.000401
5.09487 -0.01510 8.31758 -0.011103 0.000728 -0.014220
3.57998 1.35851 6.60310 -0.010304 0.006040 -0.002288
5.10068 2.68095 5.10130 -0.035838 0.020408 0.059627
2.72285 3.91092 0.36041 0.000407 -0.001717 0.002633
2.08404 2.35968 13.47442 0.001757 -0.002116 -0.001782
6.07944 0.75522 13.53267 0.001498 0.008934 -0.011152
6.72918 2.34649 0.41405 -0.002529 -0.000504 0.016856
4.25784 7.90367 3.65190 0.000833 -0.000116 0.005331
5.64719 6.50148 2.12867 0.000751 -0.003604 0.001722
2.95976 3.18537 2.70970 0.006693 -0.000811 0.007242
1.52270 4.62496 4.17014 0.003889 -0.001441 0.001499
2.15269 6.97584 4.62705 0.001740 -0.000650 0.001439
8.25551 0.28734 1.98320 0.043737 0.219782 0.222184
8.13926 3.56649 8.27408 -0.002874 -0.003081 -0.002555
9.46187 1.85509 12.23692 -0.000126 0.002207 -0.002529
10.34901 2.45671 14.52929 -0.000166 0.001902 0.001253
7.16085 5.52639 12.13056 -0.000496 -0.004574 -0.001671
5.49570 3.96558 11.66608 -0.000969 -0.001885 0.000323
3.72219 5.00149 10.21158 0.002208 -0.003076 -0.001048
8.63381 6.16078 5.57990 -0.002714 -0.002429 -0.001418
9.02101 5.04087 3.42646 -0.006719 -0.004455 0.000229
7.84003 8.63836 1.35011 0.001935 -0.011201 -0.005434
7.37174 9.73422 3.54705 0.003895 -0.004637 0.029772
8.43259 9.19370 10.27763 0.001739 -0.004135 0.001099
6.89787 8.73831 8.36307 0.000103 -0.001073 -0.003533
10.25872 8.80031 5.66577 -0.000615 0.000778 0.001116
11.78514 9.23388 7.56028 -0.000842 0.000346 0.000396
10.88532 9.43616 9.88795 0.001652 -0.000531 -0.000792
4.64877 5.64588 5.27345 0.001320 -0.011197 0.006356
10.62636 0.37756 8.29535 -0.000636 0.001034 -0.002226
14.03329 2.32655 5.98311 0.000443 -0.001603 0.000797
1.03854 2.28638 4.60646 0.005335 -0.005424 0.004375
13.56774 12.70820 5.68768 -0.001514 0.001609 0.001215
11.81855 13.55399 4.38142 0.002867 0.001013 0.004122
9.72032 12.24179 4.16304 -0.009540 0.003416 0.013166
3.67200 12.46162 14.08477 -0.012605 0.002358 -0.006911
2.33415 13.77784 0.65058 -0.000312 0.001987 0.000164
2.85322 10.63172 3.55751 0.006316 0.006988 -0.002616
4.26262 9.36874 1.91797 -0.005933 -0.010536 0.001910
6.28170 10.58305 10.32209 0.000789 0.004702 0.005687
5.09212 9.31040 12.09925 -0.006199 0.000885 0.009639
6.37062 12.33586 -0.01487 -0.062896 -0.023190 -0.061583
7.49950 13.51455 13.22862 0.002637 0.002495 -0.016906
7.42767 12.74449 10.88105 0.000091 0.012505 0.001477
6.32610 12.35425 7.93937 -0.004547 0.014775 -0.019634
14.09941 10.70405 9.93707 0.001457 0.001203 -0.002007
9.69430 10.17071 0.99738 0.009097 -0.004924 0.001452
8.95790 12.53447 1.28500 0.084866 -0.032022 0.015192
13.86131 11.40731 0.81621 -0.003748 -0.000360 0.002030
1.23233 11.21786 13.75728 -0.004385 0.000274 -0.002970
2.95460 9.54994 13.00470 -0.006612 -0.004996 -0.001898
11.79829 3.87515 4.71360 -0.001427 -0.002965 -0.000342
11.02209 1.81923 3.56058 -0.003422 0.001373 0.002853
14.34810 2.09183 0.82552 0.002066 0.000752 -0.000179
0.07040 4.21031 2.08127 0.001504 -0.002079 0.001121
14.21254 9.42091 5.59919 -0.000228 0.000675 -0.000483
-0.01132 7.12463 5.66532 0.000118 -0.000761 -0.000809
11.86196 6.01477 2.82423 -0.000926 -0.001432 0.000636
11.04183 8.34732 2.87706 -0.002084 -0.002372 0.001629
12.21940 10.07763 4.23454 -0.000469 0.000773 0.003024
2.50486 7.36566 8.43984 0.008047 -0.013837 -0.012154
13.63405 6.19054 11.63898 -0.000058 -0.001837 -0.000943
9.47047 7.96753 13.18466 0.000544 -0.003084 -0.000386
8.77757 10.32005 12.69877 0.005675 -0.006122 -0.003687
13.63994 9.08419 12.96413 -0.000131 -0.001272 -0.000579
13.09780 7.43104 0.72829 0.001323 -0.003834 0.001766
0.51208 7.18301 1.32213 -0.000303 -0.002381 0.001187
11.71525 2.00915 9.73547 -0.000262 -0.002673 -0.000772
11.07275 14.34952 10.27307 -0.000264 0.001869 -0.004807
14.00163 14.44519 13.44824 0.002510 0.001068 -0.000649
14.59555 2.11545 12.93824 0.000601 -0.001949 0.000028
13.84873 5.21437 6.85150 0.000675 -0.001857 0.000699
14.77693 3.91491 8.78749 0.000582 -0.001581 -0.001332
11.14427 4.59156 10.98905 -0.001785 -0.001261 0.000661
10.22398 5.91877 9.07192 -0.001342 -0.001703 -0.000389
11.57888 6.21367 7.00378 -0.001061 -0.000865 0.000045
3.57138 6.03858 12.54076 0.000446 -0.006012 -0.001155
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 2 DIRECTION 3 : 0.281 -0.499 -0.994
rigid augmentation : 0.000 0.000 -0.629
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.281 -0.499 -6.365
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 7/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 10( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11639346
-V(xc)+E(xc) XCENC = 0.13704793
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26509477
---------------------------------------------------
free energy TOTEN = -0.24444031 eV
energy without entropy = -0.24444031
----------------------------------------- Iteration 10( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13159E+01 rms(broyden)= 0.12897E+01
rms(prec ) = 0.13927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11639346
-V(xc)+E(xc) XCENC = 0.13704793
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25704725
---------------------------------------------------
free energy TOTEN = -0.23639278 eV
energy without entropy = -0.23639278
----------------------------------------- Iteration 10( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483222; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.66059E+00 rms(broyden)= 0.65828E+00
rms(prec ) = 0.70325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
1.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12451113
-V(xc)+E(xc) XCENC = 0.14767899
PAW double counting = 0.00365087 -0.00365600
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25034974
---------------------------------------------------
free energy TOTEN = -0.22718700 eV
energy without entropy = -0.22718700
----------------------------------------- Iteration 10( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483244; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483188; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.25754E+00 rms(broyden)= 0.25734E+00
rms(prec ) = 0.27354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
0.9478 2.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13074589
-V(xc)+E(xc) XCENC = 0.15622907
PAW double counting = 0.01268104 -0.01268866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24555908
---------------------------------------------------
free energy TOTEN = -0.22008352 eV
energy without entropy = -0.22008352
----------------------------------------- Iteration 10( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483198; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483233; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.65740E-01 rms(broyden)= 0.65646E-01
rms(prec ) = 0.75826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.3625 0.9431 1.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13340180
-V(xc)+E(xc) XCENC = 0.16043576
PAW double counting = 0.02078744 -0.02079837
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24371952
---------------------------------------------------
free energy TOTEN = -0.21669650 eV
energy without entropy = -0.21669650
----------------------------------------- Iteration 10( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483283; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483149; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.27905E-01 rms(broyden)= 0.27829E-01
rms(prec ) = 0.37029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.4284 1.8455 0.9259 0.6983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13283597
-V(xc)+E(xc) XCENC = 0.15995492
PAW double counting = 0.02248101 -0.02249292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24420818
---------------------------------------------------
free energy TOTEN = -0.21710114 eV
energy without entropy = -0.21710114
----------------------------------------- Iteration 10( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483191; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483240; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13996E-01 rms(broyden)= 0.13900E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
2.4873 1.8524 1.1691 0.9793 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13276452
-V(xc)+E(xc) XCENC = 0.15988625
PAW double counting = 0.02289984 -0.02291187
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24426747
---------------------------------------------------
free energy TOTEN = -0.21715776 eV
energy without entropy = -0.21715776
----------------------------------------- Iteration 10( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.68846E-02 rms(broyden)= 0.68726E-02
rms(prec ) = 0.12246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
2.5324 2.1664 1.5448 0.9348 0.9348 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13277941
-V(xc)+E(xc) XCENC = 0.15988502
PAW double counting = 0.02308926 -0.02310126
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24425090
---------------------------------------------------
free energy TOTEN = -0.21715730 eV
energy without entropy = -0.21715730
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0605 0.00000
2 -0.0206 0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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306 0.0170 0.00000
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319 0.0064 0.00000
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393 0.0813 0.00000
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567 -0.0872 0.00000
568 -0.0096 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 3 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
6.74148 8.73310 -1.99297
8.73308 10.39501 -5.10424
-1.99340 -5.10512 2.03112
POSITION FORCE-CONSTANT FOR ION 3 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.209722 0.229766 -0.167058
6.91212 12.64202 2.47850 0.090163 -0.220926 -0.145403
3.30114 13.37095 6.54526 -18.069667 -10.860969 13.553767
1.58211 14.48371 12.77615 0.041840 -0.028186 -0.187133
5.66537 1.17627 10.96933 -0.137010 -0.067215 -0.030114
5.21834 4.06796 1.48534 -0.033161 -0.072322 -0.074337
3.10052 6.07421 7.38022 -0.051005 0.029437 0.021295
7.00621 4.35706 5.61532 -0.016877 0.038713 0.051488
7.95648 3.23705 10.79214 0.002271 -0.005438 -0.008171
10.46410 4.64492 1.65089 -0.003327 0.003927 -0.016551
7.14046 7.15171 14.59836 -0.004923 0.004902 -0.009494
7.56563 8.55524 5.89892 0.009947 0.007769 0.032607
7.08709 11.41785 5.56091 0.100509 0.026640 0.088012
7.87589 14.15857 9.20561 -0.013840 0.025557 0.040264
12.55273 0.37948 6.64386 0.071090 0.031427 -0.018258
2.68650 0.52679 2.77040 -0.131627 -0.054314 0.007886
0.46815 11.32224 4.06449 -0.024956 -0.045741 0.027282
4.82497 10.05974 14.58369 0.007146 0.001332 -0.023528
3.88877 7.78641 10.68470 -0.024593 0.013808 -0.004417
0.24402 8.81852 8.03446 -0.007177 0.009125 0.001417
12.14378 9.39982 0.59570 0.012520 -0.010901 -0.012803
9.96516 0.75406 1.54958 0.129461 -0.049842 -0.035193
14.38940 14.31921 1.27489 0.030466 -0.003731 -0.002179
14.08625 5.15619 4.15751 0.002088 0.004821 0.003541
3.26092 6.85370 0.04397 -0.014965 -0.000692 -0.014751
1.46944 5.54052 10.95839 -0.004012 -0.002701 -0.016649
11.87646 7.09844 13.40931 0.007784 -0.003499 -0.003097
9.80663 13.22778 12.20053 -0.010413 0.014475 -0.006181
14.26176 12.03870 12.26813 0.069342 -0.001872 -0.003183
13.56389 3.49200 11.05340 0.002226 -0.008763 0.008132
6.94073 1.39539 3.23779 -0.560038 -0.171201 0.604908
6.69807 13.76927 2.91821 -0.131478 0.322884 0.162041
5.73006 14.19730 3.98090 -0.550159 -0.653840 -0.120457
4.89931 13.43949 4.79360 2.259665 1.337579 -3.018893
4.14177 14.13787 5.74256 9.403759 6.606220 -4.751620
3.08834 13.71051 7.86363 6.176218 1.802629 -2.296915
1.84945 13.32218 8.40267 1.093018 -0.696858 -4.866784
1.54259 13.57888 9.74126 0.468254 0.633607 0.704424
2.49606 14.22376 10.52246 -0.435556 -0.351475 -0.518594
2.52949 -0.01532 12.00083 0.067971 0.148547 0.578707
4.56728 0.65488 11.07201 0.182087 0.064380 0.106130
3.72340 14.60059 9.97406 0.562916 0.349201 -0.259528
4.05908 14.35418 8.65308 -1.204913 0.420620 1.948139
4.22965 0.85440 5.88760 0.498908 1.317290 -0.717367
5.07414 1.59449 5.05825 -0.325861 -0.074945 -0.194110
5.88016 0.90440 4.16291 0.451597 0.563077 -0.320224
4.04391 1.46060 13.38077 0.011420 0.049285 0.114574
3.08155 2.32560 13.91170 -0.019357 0.001714 0.003244
3.39216 3.15733 14.98597 -0.028641 -0.008047 -0.028869
5.32635 1.42589 13.94171 0.023541 0.008491 0.004266
5.73010 2.34468 -0.02139 0.024225 -0.025095 -0.026325
4.76818 3.21885 0.50108 0.047796 0.068288 0.093271
4.36192 4.78614 2.30430 -0.020448 0.008360 0.020756
4.74635 6.09826 2.58849 0.000914 -0.004929 -0.001719
3.95336 6.87997 3.42936 -0.001703 0.004339 0.000614
3.22089 4.22932 2.89355 -0.005091 -0.002168 -0.009227
2.42816 5.03247 3.72017 0.003967 -0.001004 -0.007596
2.77735 6.36095 3.98043 0.001918 -0.003077 -0.001185
4.18722 5.48975 7.34636 0.056522 -0.024333 -0.077158
6.16769 4.66812 6.44669 0.059493 -0.051301 -0.090376
6.18888 4.44474 7.91424 -0.004012 -0.004945 0.008070
7.18922 3.89859 8.69198 -0.007134 0.005866 -0.002340
6.93271 3.79430 10.06494 0.000484 0.011967 -0.016706
8.27940 3.64007 12.06486 0.006695 0.006246 0.009520
9.16911 2.78014 12.73449 -0.002146 0.004575 -0.005170
9.65997 3.11174 13.99701 0.001160 0.003817 0.006280
9.20100 4.28941 14.57782 -0.000248 -0.003708 -0.007082
9.59567 4.97547 0.85859 -0.000882 -0.003841 0.026973
7.91384 6.23031 14.83245 0.009659 -0.002722 0.022583
8.29243 5.11441 13.92044 0.005461 -0.004031 0.000356
7.83424 4.84145 12.64225 0.001604 -0.001841 -0.004287
5.68755 4.15554 10.61083 -0.001981 0.002886 0.000360
4.69421 4.71898 9.80326 -0.000171 0.000044 -0.007684
4.97468 4.88772 8.45116 0.006995 -0.002940 0.002259
8.50706 6.78048 2.23805 -0.002948 0.004134 0.013479
8.71780 6.08333 3.43724 0.004376 -0.010788 -0.001614
8.48207 6.70954 4.65263 -0.002138 0.002819 0.002581
8.03896 8.10350 2.27579 -0.000049 0.000350 0.001996
7.76342 8.71700 3.50377 -0.005355 0.013428 0.002094
7.98211 8.00951 4.68533 0.002975 -0.006402 -0.017818
8.48382 8.75262 6.90546 -0.023075 -0.001870 -0.028560
7.97079 8.86115 8.20508 0.003547 0.002565 0.005904
8.83820 9.11272 9.26833 -0.002649 0.000294 -0.001570
9.85753 8.89302 6.67462 0.007386 0.001371 0.003957
10.71366 9.14193 7.75034 -0.005687 0.000316 -0.001119
10.21227 9.25451 9.04918 0.002592 0.001670 0.002828
7.67737 12.20295 6.28514 -0.088762 -0.093513 -0.165331
8.06017 13.58301 8.14076 -0.008913 -0.043766 -0.078161
9.22149 13.69194 7.21567 -0.015233 -0.015774 -0.009874
10.38020 14.42573 7.36775 0.023162 0.002453 -0.009266
11.34088 14.32653 6.35053 -0.076581 -0.040235 -0.003762
13.70055 0.20899 5.88957 -0.064158 -0.003671 0.035187
14.41266 1.38070 5.59799 0.016677 0.006286 -0.017086
0.50689 1.37485 4.87741 -0.014423 0.038620 0.010512
0.89014 0.13834 4.37228 0.043271 0.014136 0.034293
1.85046 14.46794 3.30568 0.194240 0.123384 -0.097716
0.77016 12.50477 3.97863 0.068703 0.022196 -0.116458
0.15316 13.65735 4.68623 0.034137 -0.018886 0.024602
14.07981 13.63040 5.41563 -0.030500 -0.004191 0.034489
11.08902 13.57298 5.18823 0.001346 0.009284 0.018531
9.90671 12.83559 5.05902 -0.015226 -0.004773 0.002390
8.98540 12.88315 6.09810 0.015482 0.018141 0.007769
2.53959 12.30345 2.22215 0.013631 -0.020006 -0.015099
2.76837 12.82412 0.94389 -0.008362 -0.001900 0.015159
3.56150 12.12014 0.04317 -0.006587 -0.011844 0.010536
3.06214 11.05144 2.57489 -0.005995 0.006787 -0.013480
3.84682 10.34344 1.66831 -0.008297 0.007754 0.002376
4.12117 10.89201 0.41539 -0.006393 0.011542 0.022007
5.56852 10.75286 13.63444 -0.005624 -0.005566 0.017787
5.59821 10.24674 12.33514 -0.005876 -0.004272 -0.000602
6.27419 10.96686 11.34448 -0.003898 -0.002852 -0.008367
6.27762 11.90970 13.97679 -0.001817 0.007670 0.015489
6.94292 12.61267 12.97587 -0.003297 -0.001997 0.006010
6.92543 12.16247 11.65160 0.001809 0.003683 -0.006908
2.82875 8.29661 10.33235 0.027369 -0.028155 0.000018
1.00545 8.81435 8.99186 0.020894 -0.035746 -0.004031
0.87473 9.57527 10.27686 0.003779 -0.004674 -0.002846
-0.09717 10.47686 10.67909 -0.002695 0.000672 -0.003657
0.08321 11.03714 11.94725 -0.023032 0.012073 0.014171
11.81085 10.60756 0.81083 -0.010793 0.030473 0.005075
10.42125 10.98336 0.99240 0.014711 -0.005179 -0.008465
10.01553 12.29487 1.14956 -0.015254 0.013688 -0.001126
11.00547 13.29140 1.18374 0.014426 -0.056429 -0.010077
10.96967 0.03771 1.47311 -0.118557 0.107652 0.013602
13.17063 14.19057 1.27849 -0.041422 0.013182 0.005966
12.37050 12.95575 1.07228 -0.007306 0.015408 -0.000630
12.80289 11.66590 0.87605 0.002577 -0.015892 -0.004723
1.14977 10.72694 12.78773 -0.002531 -0.002797 0.005196
2.11444 9.80681 12.35906 0.003928 -0.004351 0.002423
1.96471 9.25383 11.09174 -0.001937 -0.001181 0.006338
12.65326 1.80622 2.13596 -0.000541 -0.002028 0.000127
11.92242 2.32507 3.21704 -0.011352 -0.008317 0.002055
12.35149 3.48152 3.86024 0.002725 -0.001252 0.000626
13.78462 2.48652 1.66817 -0.002017 -0.000028 0.001129
14.21258 3.64397 2.31597 0.003713 0.002344 -0.002426
13.51432 4.12208 3.42627 -0.002198 -0.002918 -0.000741
13.50946 6.42405 4.17306 0.000515 -0.004744 -0.001443
14.15713 7.37183 4.97322 0.003060 0.000139 0.005067
13.68610 8.68316 4.99563 -0.005051 -0.004463 -0.003160
12.37927 6.76056 3.42820 0.002313 0.002415 -0.000507
11.91624 8.07973 3.46959 0.000267 -0.000083 -0.002750
12.57043 9.04474 4.23638 0.001684 0.004541 0.001127
2.34538 6.46776 14.23056 0.004646 0.008745 0.026228
1.48648 5.87785 12.13822 0.000301 0.006801 0.020223
0.34626 6.23312 13.03324 0.001785 0.000042 -0.003422
14.03503 6.35318 12.63878 -0.002439 0.001405 -0.002201
13.22458 6.80352 13.68480 -0.010457 0.003855 -0.001889
11.58158 8.39329 13.09957 0.006591 0.005507 0.001098
10.22089 8.73474 12.99915 -0.007002 0.002185 -0.003053
9.83325 10.04746 12.72480 0.001409 -0.005191 0.001797
10.82037 11.00515 12.49955 -0.003907 0.025301 -0.009117
10.72419 12.44145 12.28699 -0.007675 -0.026874 0.003936
12.95419 11.85347 12.33929 -0.086347 -0.046953 0.028784
12.18712 10.64325 12.56205 0.024740 0.031886 -0.003607
12.59181 9.35428 12.87324 -0.001941 -0.016698 0.007032
13.78425 7.08179 -0.03977 0.000596 0.001840 -0.001627
0.11272 6.97309 0.32893 0.000294 0.001704 0.000732
0.85837 6.52483 14.30418 -0.001251 0.001351 -0.000194
12.49985 14.25050 11.88808 -0.003842 -0.017222 0.001427
11.90637 0.20260 10.89610 -0.002579 -0.001254 -0.001932
12.21772 1.51578 10.56583 -0.001022 0.003123 -0.002390
13.54070 0.25004 12.69649 -0.005478 -0.002024 0.000729
13.84027 1.56722 12.37613 0.003545 0.001714 -0.002698
13.18604 2.20295 11.31038 -0.005443 0.018091 -0.005952
12.99325 4.16509 9.96157 -0.009008 0.011405 -0.011973
13.76992 4.33156 8.81709 -0.003270 0.000473 0.002619
13.24817 5.06478 7.74887 0.001137 0.001677 -0.001853
11.71902 4.72503 10.07098 0.000933 0.000331 0.002438
11.21029 5.45849 8.99476 0.000181 0.002117 0.000340
11.97062 5.62471 7.83358 0.000694 0.002340 0.001563
7.40491 0.25079 2.56876 0.229108 -0.177370 -0.263390
3.74150 0.68340 12.22432 -0.210380 -0.101662 -0.176508
4.93806 5.29270 6.18987 -0.039266 0.025606 0.055968
8.71178 6.09204 1.00750 -0.003997 -0.003920 -0.015771
7.19766 12.67306 7.52703 0.003153 0.059715 0.060081
1.77398 13.05396 3.15375 -0.042997 -0.055885 0.033132
2.19321 8.09301 9.11103 -0.021753 0.013455 0.006821
12.30368 0.54365 1.58527 0.038981 -0.019395 0.002025
2.62996 6.02880 12.92544 -0.003906 -0.002917 -0.019100
12.14735 12.90559 12.18585 -0.006098 0.005309 -0.002968
4.86019 12.35332 4.72842 0.057250 0.074055 0.295577
1.13250 12.83212 7.74347 -0.159886 -0.198204 0.067433
0.57038 13.31026 10.15313 0.025349 -0.046173 -0.123372
5.09487 -0.01510 8.31758 0.016198 -0.129901 -0.086371
3.57998 1.35851 6.60310 0.113451 -0.053427 0.146466
5.10068 2.68095 5.10130 0.027943 -0.005306 -0.031858
2.72285 3.91092 0.36041 -0.001985 -0.000947 0.001052
2.08404 2.35968 13.47442 -0.008621 0.009904 0.005672
6.07944 0.75522 13.53267 0.008616 -0.002204 0.011401
6.72918 2.34649 0.41405 -0.005123 -0.012242 0.024275
4.25784 7.90367 3.65190 0.001105 0.000841 0.000159
5.64719 6.50148 2.12867 0.000993 0.000206 0.003793
2.95976 3.18537 2.70970 0.014020 -0.003571 0.016106
1.52270 4.62496 4.17014 0.003009 -0.000982 0.000591
2.15269 6.97584 4.62705 0.000672 0.000128 0.000949
8.25551 0.28734 1.98320 -0.117955 -0.014810 0.089085
8.13926 3.56649 8.27408 -0.004192 -0.001489 -0.006050
9.46187 1.85509 12.23692 -0.001014 -0.000202 0.000039
10.34901 2.45671 14.52929 -0.003133 -0.000919 0.003911
7.16085 5.52639 12.13056 -0.000262 0.000272 -0.001174
5.49570 3.96558 11.66608 0.002706 0.008416 0.001228
3.72219 5.00149 10.21158 0.001967 0.002161 -0.001103
8.63381 6.16078 5.57990 -0.003024 -0.005373 -0.000336
9.02101 5.04087 3.42646 -0.011247 -0.010299 0.001423
7.84003 8.63836 1.35011 -0.002153 0.003903 0.001875
7.37174 9.73422 3.54705 -0.004288 0.011511 -0.001856
8.43259 9.19370 10.27763 0.000993 -0.000459 -0.000171
6.89787 8.73831 8.36307 0.001036 -0.000132 -0.002778
10.25872 8.80031 5.66577 -0.003773 0.000536 0.000544
11.78514 9.23388 7.56028 -0.000949 -0.000550 -0.001162
10.88532 9.43616 9.88795 -0.001136 0.000051 0.001669
4.64877 5.64588 5.27345 0.001403 -0.013672 0.003156
10.62636 0.37756 8.29535 -0.003358 0.001791 -0.003148
14.03329 2.32655 5.98311 -0.002574 0.001198 -0.002742
1.03854 2.28638 4.60646 0.011229 -0.010052 0.003258
13.56774 12.70820 5.68768 -0.012480 -0.000476 -0.007859
11.81855 13.55399 4.38142 -0.005378 0.000740 -0.003692
9.72032 12.24179 4.16304 -0.012065 0.006299 0.001035
3.67200 12.46162 14.08477 0.008069 -0.003715 0.006587
2.33415 13.77784 0.65058 0.004957 0.000644 0.012930
2.85322 10.63172 3.55751 0.013530 0.003162 -0.005208
4.26262 9.36874 1.91797 0.002363 0.003868 0.002156
6.28170 10.58305 10.32209 0.005776 -0.004050 -0.003341
5.09212 9.31040 12.09925 0.003571 -0.002098 0.000845
6.37062 12.33586 -0.01487 0.005779 0.004710 0.021091
7.49950 13.51455 13.22862 0.002354 -0.001597 0.005638
7.42767 12.74449 10.88105 0.007428 -0.002568 -0.004148
6.32610 12.35425 7.93937 0.017556 -0.025743 -0.033187
14.09941 10.70405 9.93707 -0.013779 -0.009712 0.002672
9.69430 10.17071 0.99738 -0.002348 0.001667 0.003130
8.95790 12.53447 1.28500 -0.022773 0.007146 0.018535
13.86131 11.40731 0.81621 -0.000343 -0.000512 0.000710
1.23233 11.21786 13.75728 0.000565 -0.003469 0.008122
2.95460 9.54994 13.00470 0.002947 -0.000238 0.004060
11.79829 3.87515 4.71360 -0.005261 -0.000771 -0.001345
11.02209 1.81923 3.56058 -0.011042 0.002139 -0.001881
14.34810 2.09183 0.82552 -0.000276 0.000427 0.001039
0.07040 4.21031 2.08127 0.001459 0.000257 0.001932
14.21254 9.42091 5.59919 -0.002139 -0.001110 -0.001560
-0.01132 7.12463 5.66532 0.001815 -0.002238 -0.002339
11.86196 6.01477 2.82423 -0.003826 -0.001533 -0.000532
11.04183 8.34732 2.87706 -0.003037 -0.000199 0.001380
12.21940 10.07763 4.23454 -0.003229 0.000941 -0.000398
2.50486 7.36566 8.43984 0.013004 -0.024403 -0.021296
13.63405 6.19054 11.63898 -0.001712 -0.000034 0.000347
9.47047 7.96753 13.18466 -0.000158 0.000468 0.000752
8.77757 10.32005 12.69877 0.001552 -0.000877 0.000695
13.63994 9.08419 12.96413 -0.002886 -0.002603 0.002471
13.09780 7.43104 0.72829 -0.001319 -0.000402 0.000171
0.51208 7.18301 1.32213 0.000311 -0.000855 -0.000019
11.71525 2.00915 9.73547 -0.002702 0.001051 0.000125
11.07275 14.34952 10.27307 -0.003242 0.000060 -0.000486
14.00163 14.44519 13.44824 -0.010971 -0.000427 0.007550
14.59555 2.11545 12.93824 -0.006174 0.006196 0.004542
13.84873 5.21437 6.85150 -0.000509 0.000140 -0.000951
14.77693 3.91491 8.78749 0.000540 0.004653 -0.002207
11.14427 4.59156 10.98905 -0.001488 0.000415 -0.000368
10.22398 5.91877 9.07192 -0.000157 -0.000923 -0.000998
11.57888 6.21367 7.00378 -0.001301 -0.001242 -0.000086
3.57138 6.03858 12.54076 0.001495 -0.000974 0.000546
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 3 DIRECTION 1 : -1.049 -0.229 1.694
rigid augmentation : -0.648 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.402 -0.229 1.694
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 8/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 11( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788793E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788745E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11810164
-V(xc)+E(xc) XCENC = 0.13861779
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26588058
---------------------------------------------------
free energy TOTEN = -0.24536443 eV
energy without entropy = -0.24536443
----------------------------------------- Iteration 11( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788793E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788745E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14796E+01 rms(broyden)= 0.14597E+01
rms(prec ) = 0.15651E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11810164
-V(xc)+E(xc) XCENC = 0.13861779
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25292340
---------------------------------------------------
free energy TOTEN = -0.23240725 eV
energy without entropy = -0.23240725
----------------------------------------- Iteration 11( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483226; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483205; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.63626E+00 rms(broyden)= 0.63336E+00
rms(prec ) = 0.67404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
1.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12337618
-V(xc)+E(xc) XCENC = 0.14671853
PAW double counting = 0.00390384 -0.00391997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24878436
---------------------------------------------------
free energy TOTEN = -0.22545814 eV
energy without entropy = -0.22545814
----------------------------------------- Iteration 11( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483223; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.33518E+00 rms(broyden)= 0.33503E+00
rms(prec ) = 0.35206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
0.9149 2.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12762388
-V(xc)+E(xc) XCENC = 0.15211753
PAW double counting = 0.01060552 -0.01062688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24539100
---------------------------------------------------
free energy TOTEN = -0.22091872 eV
energy without entropy = -0.22091872
----------------------------------------- Iteration 11( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483207; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483224; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.53568E-01 rms(broyden)= 0.53509E-01
rms(prec ) = 0.60036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4440 0.9478 1.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13125889
-V(xc)+E(xc) XCENC = 0.15730778
PAW double counting = 0.02206621 -0.02209824
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24275174
---------------------------------------------------
free energy TOTEN = -0.21673488 eV
energy without entropy = -0.21673488
----------------------------------------- Iteration 11( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483207; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483224; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.21171E-01 rms(broyden)= 0.21134E-01
rms(prec ) = 0.25120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
0.9562 0.9562 2.4896 1.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13090507
-V(xc)+E(xc) XCENC = 0.15702384
PAW double counting = 0.02383346 -0.02386714
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24306509
---------------------------------------------------
free energy TOTEN = -0.21698000 eV
energy without entropy = -0.21698000
----------------------------------------- Iteration 11( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483186; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483245; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.72620E-02 rms(broyden)= 0.72503E-02
rms(prec ) = 0.10355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.5156 2.0622 1.0069 1.0069 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13068922
-V(xc)+E(xc) XCENC = 0.15677268
PAW double counting = 0.02468511 -0.02471881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24322987
---------------------------------------------------
free energy TOTEN = -0.21718011 eV
energy without entropy = -0.21718011
----------------------------------------- Iteration 11( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483201; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483230; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.47172E-02 rms(broyden)= 0.47048E-02
rms(prec ) = 0.72205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.5401 2.1352 1.5836 0.9505 0.9505 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13069458
-V(xc)+E(xc) XCENC = 0.15676543
PAW double counting = 0.02484131 -0.02487494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24322138
---------------------------------------------------
free energy TOTEN = -0.21718416 eV
energy without entropy = -0.21718416
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 3 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
5.89538 11.68731 -0.94667
11.68750 18.70459 -4.08252
-0.94671 -4.08299 11.06455
POSITION FORCE-CONSTANT FOR ION 3 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.059473 0.047218 -0.037500
6.91212 12.64202 2.47850 0.016710 -0.065172 -0.025844
3.30114 13.37095 6.54526 -10.867256 -20.229762 -0.313546
1.58211 14.48371 12.77615 -0.041583 -0.001988 0.074905
5.66537 1.17627 10.96933 0.041544 0.005034 -0.012888
5.21834 4.06796 1.48534 -0.007507 0.018372 0.009825
3.10052 6.07421 7.38022 -0.027807 0.017696 0.008061
7.00621 4.35706 5.61532 -0.002517 0.026567 0.024098
7.95648 3.23705 10.79214 0.002293 -0.000739 0.001185
10.46410 4.64492 1.65089 0.000793 0.003642 0.000733
7.14046 7.15171 14.59836 -0.001677 0.004280 0.000586
7.56563 8.55524 5.89892 -0.001073 0.003879 0.013229
7.08709 11.41785 5.56091 -0.014408 -0.011876 0.020378
7.87589 14.15857 9.20561 0.000731 -0.017908 -0.023527
12.55273 0.37948 6.64386 0.015545 0.000579 -0.008539
2.68650 0.52679 2.77040 -0.042384 -0.037355 0.005794
0.46815 11.32224 4.06449 0.000818 -0.043195 0.019533
4.82497 10.05974 14.58369 -0.006359 0.000781 0.009733
3.88877 7.78641 10.68470 -0.007229 0.004755 -0.006700
0.24402 8.81852 8.03446 -0.005855 0.003098 -0.015096
12.14378 9.39982 0.59570 0.002157 -0.004020 0.003887
9.96516 0.75406 1.54958 0.042347 -0.017346 -0.009249
14.38940 14.31921 1.27489 0.009390 -0.004058 0.003006
14.08625 5.15619 4.15751 -0.000262 0.011855 0.004117
3.26092 6.85370 0.04397 -0.002258 0.002558 -0.000630
1.46944 5.54052 10.95839 -0.000546 0.002573 -0.004972
11.87646 7.09844 13.40931 0.000747 0.002802 0.000088
9.80663 13.22778 12.20053 -0.000577 -0.000977 -0.001506
14.26176 12.03870 12.26813 0.016012 -0.004779 -0.000840
13.56389 3.49200 11.05340 0.000396 0.004480 -0.004417
6.94073 1.39539 3.23779 -0.196136 -0.063023 0.144087
6.69807 13.76927 2.91821 -0.045539 0.079337 0.027394
5.73006 14.19730 3.98090 -0.091356 0.300548 0.164519
4.89931 13.43949 4.79360 -0.410636 -1.328794 0.393240
4.14177 14.13787 5.74256 5.961249 12.639528 -2.608492
3.08834 13.71051 7.86363 2.415014 7.332113 4.076373
1.84945 13.32218 8.40267 -0.258155 -1.002019 -0.847636
1.54259 13.57888 9.74126 0.494098 -0.288270 -0.163617
2.49606 14.22376 10.52246 -0.023221 0.161166 0.247349
2.52949 -0.01532 12.00083 -0.038813 -0.039296 -0.218521
4.56728 0.65488 11.07201 -0.068985 -0.038064 0.095783
3.72340 14.60059 9.97406 0.424673 -0.339482 0.045001
4.05908 14.35418 8.65308 -0.195054 -0.030717 2.027952
4.22965 0.85440 5.88760 3.196678 2.535571 -2.829258
5.07414 1.59449 5.05825 -0.502700 0.492025 0.610458
5.88016 0.90440 4.16291 0.207977 -0.127634 -0.218654
4.04391 1.46060 13.38077 -0.030929 0.003296 -0.031886
3.08155 2.32560 13.91170 0.005317 0.007143 0.007717
3.39216 3.15733 14.98597 0.000541 0.001878 0.004132
5.32635 1.42589 13.94171 -0.000969 0.004516 0.005277
5.73010 2.34468 -0.02139 0.003942 0.000425 -0.000242
4.76818 3.21885 0.50108 -0.000752 -0.005011 0.000577
4.36192 4.78614 2.30430 0.009551 -0.017303 -0.010497
4.74635 6.09826 2.58849 -0.000041 0.002376 0.002870
3.95336 6.87997 3.42936 -0.000652 -0.004917 -0.000645
3.22089 4.22932 2.89355 -0.006707 0.005135 -0.000262
2.42816 5.03247 3.72017 0.003378 -0.002947 -0.005492
2.77735 6.36095 3.98043 0.000690 0.000445 -0.000019
4.18722 5.48975 7.34636 0.037360 -0.022680 -0.023021
6.16769 4.66812 6.44669 0.024044 -0.025825 -0.029624
6.18888 4.44474 7.91424 -0.001038 -0.002407 -0.000553
7.18922 3.89859 8.69198 -0.003836 0.002905 0.000340
6.93271 3.79430 10.06494 -0.004518 0.001859 -0.004888
8.27940 3.64007 12.06486 -0.002632 -0.001076 -0.004629
9.16911 2.78014 12.73449 0.000640 0.001156 0.001413
9.65997 3.11174 13.99701 -0.000362 -0.000272 -0.000614
9.20100 4.28941 14.57782 -0.000210 0.001144 0.002401
9.59567 4.97547 0.85859 -0.001325 -0.008161 -0.000242
7.91384 6.23031 14.83245 0.001040 -0.005770 -0.000851
8.29243 5.11441 13.92044 0.000126 0.000075 0.001439
7.83424 4.84145 12.64225 0.000272 -0.000237 -0.000406
5.68755 4.15554 10.61083 -0.000877 0.000879 0.001477
4.69421 4.71898 9.80326 0.002145 -0.000888 -0.000522
4.97468 4.88772 8.45116 0.000806 -0.000745 -0.000720
8.50706 6.78048 2.23805 -0.000594 -0.002288 -0.002003
8.71780 6.08333 3.43724 0.000966 -0.001640 0.000450
8.48207 6.70954 4.65263 -0.000795 0.001425 0.002359
8.03896 8.10350 2.27579 0.000234 -0.000080 -0.000611
7.76342 8.71700 3.50377 -0.000213 -0.000267 0.002673
7.98211 8.00951 4.68533 0.004572 -0.009021 -0.015443
8.48382 8.75262 6.90546 -0.002245 -0.002429 -0.005254
7.97079 8.86115 8.20508 0.004873 0.002004 -0.000985
8.83820 9.11272 9.26833 -0.000167 0.000533 0.001966
9.85753 8.89302 6.67462 0.002203 -0.000350 -0.000271
10.71366 9.14193 7.75034 -0.001976 -0.000476 -0.000616
10.21227 9.25451 9.04918 0.000708 -0.000353 0.000141
7.67737 12.20295 6.28514 0.032071 0.000648 -0.030924
8.06017 13.58301 8.14076 0.027667 0.053916 0.045918
9.22149 13.69194 7.21567 -0.009074 -0.008695 -0.001834
10.38020 14.42573 7.36775 0.003527 0.002017 0.002418
11.34088 14.32653 6.35053 -0.013186 -0.006706 0.001053
13.70055 0.20899 5.88957 -0.019828 0.001710 0.009805
14.41266 1.38070 5.59799 0.000666 -0.002325 0.000777
0.50689 1.37485 4.87741 0.005462 0.010056 -0.002630
0.89014 0.13834 4.37228 0.000419 0.009475 -0.000412
1.85046 14.46794 3.30568 0.039293 0.091114 -0.038799
0.77016 12.50477 3.97863 -0.012959 0.053664 -0.048852
0.15316 13.65735 4.68623 -0.004452 -0.000298 -0.000604
14.07981 13.63040 5.41563 -0.009421 -0.004240 0.002331
11.08902 13.57298 5.18823 -0.002065 -0.001953 0.003061
9.90671 12.83559 5.05902 0.000756 -0.004071 -0.005133
8.98540 12.88315 6.09810 -0.007678 -0.002809 0.004741
2.53959 12.30345 2.22215 0.007206 -0.013696 -0.020667
2.76837 12.82412 0.94389 -0.001660 -0.000176 0.002289
3.56150 12.12014 0.04317 -0.000672 -0.000749 0.001077
3.06214 11.05144 2.57489 0.005280 0.012169 -0.016620
3.84682 10.34344 1.66831 0.000352 -0.008287 0.008382
4.12117 10.89201 0.41539 0.002961 -0.000854 -0.006484
5.56852 10.75286 13.63444 0.004986 0.004939 -0.006116
5.59821 10.24674 12.33514 -0.003214 -0.003146 -0.000224
6.27419 10.96686 11.34448 0.000286 0.003223 0.004823
6.27762 11.90970 13.97679 -0.000695 -0.001933 0.000211
6.94292 12.61267 12.97587 0.001856 -0.001196 -0.000015
6.92543 12.16247 11.65160 0.000688 -0.002973 0.000458
2.82875 8.29661 10.33235 0.008340 -0.005462 0.022512
1.00545 8.81435 8.99186 0.006080 -0.008222 0.027815
0.87473 9.57527 10.27686 -0.001215 -0.003862 -0.000418
-0.09717 10.47686 10.67909 0.000214 -0.001944 -0.000337
0.08321 11.03714 11.94725 -0.005054 0.005867 0.004225
11.81085 10.60756 0.81083 -0.000300 -0.000700 0.000229
10.42125 10.98336 0.99240 0.006931 -0.002769 -0.002014
10.01553 12.29487 1.14956 0.000155 0.002092 -0.000219
11.00547 13.29140 1.18374 0.004456 -0.013420 -0.001596
10.96967 0.03771 1.47311 -0.035233 0.027262 0.001545
13.17063 14.19057 1.27849 -0.014562 0.006723 -0.000466
12.37050 12.95575 1.07228 -0.004451 0.002266 0.000055
12.80289 11.66590 0.87605 -0.002507 -0.007556 0.001386
1.14977 10.72694 12.78773 0.001188 -0.003738 0.000033
2.11444 9.80681 12.35906 -0.000544 -0.000063 0.001337
1.96471 9.25383 11.09174 0.000091 -0.002912 0.000423
12.65326 1.80622 2.13596 0.000504 -0.000723 -0.000283
11.92242 2.32507 3.21704 -0.002441 -0.003060 -0.000370
12.35149 3.48152 3.86024 0.001644 0.001031 0.001246
13.78462 2.48652 1.66817 0.000225 -0.001226 -0.000280
14.21258 3.64397 2.31597 0.001864 0.001387 0.000439
13.51432 4.12208 3.42627 -0.001970 -0.004662 -0.003841
13.50946 6.42405 4.17306 0.002762 -0.008627 -0.001702
14.15713 7.37183 4.97322 0.002529 0.001048 0.002147
13.68610 8.68316 4.99563 -0.002556 -0.004318 -0.002618
12.37927 6.76056 3.42820 -0.000308 0.002894 0.000699
11.91624 8.07973 3.46959 -0.000228 -0.001688 -0.001067
12.57043 9.04474 4.23638 0.000219 0.001970 0.000755
2.34538 6.46776 14.23056 0.003684 -0.003365 0.002298
1.48648 5.87785 12.13822 0.004103 -0.002649 0.003892
0.34626 6.23312 13.03324 0.000059 0.000069 0.000495
14.03503 6.35318 12.63878 0.000383 0.000933 0.000241
13.22458 6.80352 13.68480 -0.000864 0.000682 -0.000179
11.58158 8.39329 13.09957 0.002627 -0.003659 0.000574
10.22089 8.73474 12.99915 -0.000937 -0.000757 -0.000316
9.83325 10.04746 12.72480 -0.000047 -0.002373 -0.000194
10.82037 11.00515 12.49955 -0.001456 -0.002174 -0.000646
10.72419 12.44145 12.28699 -0.001598 -0.001375 0.001036
12.95419 11.85347 12.33929 -0.011036 -0.000744 0.003374
12.18712 10.64325 12.56205 0.001242 -0.003121 0.001221
12.59181 9.35428 12.87324 0.000027 -0.003142 -0.000526
13.78425 7.08179 -0.03977 0.000318 0.000665 0.000166
0.11272 6.97309 0.32893 -0.000331 0.000252 -0.001258
0.85837 6.52483 14.30418 0.000256 -0.000181 -0.000142
12.49985 14.25050 11.88808 0.000976 0.001699 -0.000603
11.90637 0.20260 10.89610 0.000038 -0.000349 -0.002138
12.21772 1.51578 10.56583 0.000541 -0.000271 -0.001971
13.54070 0.25004 12.69649 0.000838 0.000764 0.000909
13.84027 1.56722 12.37613 -0.000565 0.000489 0.000385
13.18604 2.20295 11.31038 0.000730 -0.002637 0.002216
12.99325 4.16509 9.96157 -0.000717 -0.000698 0.000284
13.76992 4.33156 8.81709 0.002197 -0.000023 -0.001131
13.24817 5.06478 7.74887 0.002134 0.000496 -0.001043
11.71902 4.72503 10.07098 -0.000908 0.000790 0.000123
11.21029 5.45849 8.99476 -0.000685 0.000798 0.000695
11.97062 5.62471 7.83358 0.000265 0.000734 0.000330
7.40491 0.25079 2.56876 0.066982 -0.072196 -0.078211
3.74150 0.68340 12.22432 0.092069 0.037736 0.033445
4.93806 5.29270 6.18987 -0.016368 0.018903 0.018371
8.71178 6.09204 1.00750 -0.001049 0.004419 0.003928
7.19766 12.67306 7.52703 -0.026652 -0.012506 -0.023215
1.77398 13.05396 3.15375 0.002887 -0.049390 0.020467
2.19321 8.09301 9.11103 -0.005463 0.003699 -0.014149
12.30368 0.54365 1.58527 0.014431 -0.007370 0.000820
2.62996 6.02880 12.92544 -0.002548 0.002421 -0.003149
12.14735 12.90559 12.18585 0.004005 0.002086 -0.001327
4.86019 12.35332 4.72842 -0.001369 -0.073087 -0.066975
1.13250 12.83212 7.74347 -0.158045 0.198485 -0.061071
0.57038 13.31026 10.15313 0.010068 -0.024550 -0.083980
5.09487 -0.01510 8.31758 -0.129175 0.178290 -0.158387
3.57998 1.35851 6.60310 -0.070196 -0.204603 -0.042425
5.10068 2.68095 5.10130 0.098320 0.054994 -0.139358
2.72285 3.91092 0.36041 0.000124 -0.000047 0.001675
2.08404 2.35968 13.47442 0.001745 -0.002147 -0.001697
6.07944 0.75522 13.53267 -0.000542 0.001376 -0.000360
6.72918 2.34649 0.41405 -0.001963 -0.002328 0.006321
4.25784 7.90367 3.65190 0.001737 -0.001584 -0.002260
5.64719 6.50148 2.12867 -0.000627 -0.002088 0.000652
2.95976 3.18537 2.70970 0.006835 0.003188 0.003711
1.52270 4.62496 4.17014 0.002725 0.000458 0.000272
2.15269 6.97584 4.62705 -0.000260 -0.003436 -0.000371
8.25551 0.28734 1.98320 -0.033592 -0.017428 0.027170
8.13926 3.56649 8.27408 -0.002616 -0.000662 -0.001696
9.46187 1.85509 12.23692 -0.000896 -0.000300 0.000127
10.34901 2.45671 14.52929 -0.000647 -0.000540 0.000435
7.16085 5.52639 12.13056 -0.000795 -0.001452 -0.000669
5.49570 3.96558 11.66608 -0.000224 -0.001830 -0.001242
3.72219 5.00149 10.21158 0.001924 -0.002823 -0.000452
8.63381 6.16078 5.57990 -0.002014 -0.002935 -0.000531
9.02101 5.04087 3.42646 -0.003505 -0.002927 0.000176
7.84003 8.63836 1.35011 -0.000145 -0.000360 0.000046
7.37174 9.73422 3.54705 0.001186 0.000634 -0.003479
8.43259 9.19370 10.27763 0.000969 -0.000814 -0.000204
6.89787 8.73831 8.36307 0.001325 -0.005012 0.001732
10.25872 8.80031 5.66577 -0.000976 -0.001348 -0.000148
11.78514 9.23388 7.56028 -0.000506 -0.001193 -0.000206
10.88532 9.43616 9.88795 -0.000835 -0.000959 0.000160
4.64877 5.64588 5.27345 0.000819 -0.011484 0.002483
10.62636 0.37756 8.29535 -0.000620 0.000257 -0.000079
14.03329 2.32655 5.98311 -0.000263 0.001044 -0.000158
1.03854 2.28638 4.60646 0.003999 -0.002328 -0.000282
13.56774 12.70820 5.68768 -0.004089 -0.000243 -0.000329
11.81855 13.55399 4.38142 -0.002450 -0.000162 -0.002816
9.72032 12.24179 4.16304 -0.001499 0.001563 -0.001652
3.67200 12.46162 14.08477 -0.001218 0.002195 0.000272
2.33415 13.77784 0.65058 0.001588 0.000365 -0.002916
2.85322 10.63172 3.55751 -0.001485 -0.013321 -0.009379
4.26262 9.36874 1.91797 0.000652 -0.001751 -0.000408
6.28170 10.58305 10.32209 0.002712 -0.003184 0.000210
5.09212 9.31040 12.09925 0.000971 -0.000772 0.000918
6.37062 12.33586 -0.01487 0.001933 0.002006 0.003235
7.49950 13.51455 13.22862 -0.002364 -0.000638 0.000302
7.42767 12.74449 10.88105 -0.000709 -0.000013 0.002232
6.32610 12.35425 7.93937 0.057175 -0.006967 0.044297
14.09941 10.70405 9.93707 -0.001051 -0.001650 0.002193
9.69430 10.17071 0.99738 0.000274 -0.000128 -0.000144
8.95790 12.53447 1.28500 -0.004006 0.001956 0.003138
13.86131 11.40731 0.81621 -0.001042 -0.000741 -0.001596
1.23233 11.21786 13.75728 -0.000165 0.000574 -0.002171
2.95460 9.54994 13.00470 0.000017 -0.000838 -0.000722
11.79829 3.87515 4.71360 -0.001739 -0.000281 -0.000065
11.02209 1.81923 3.56058 -0.003713 0.000862 -0.001244
14.34810 2.09183 0.82552 0.000663 0.000345 -0.000966
0.07040 4.21031 2.08127 0.001508 -0.000406 -0.000357
14.21254 9.42091 5.59919 -0.003614 -0.002418 0.000645
-0.01132 7.12463 5.66532 -0.000301 -0.002475 -0.000972
11.86196 6.01477 2.82423 -0.001105 -0.001028 -0.000776
11.04183 8.34732 2.87706 0.000043 -0.000286 -0.000251
12.21940 10.07763 4.23454 -0.001080 -0.000779 -0.000895
2.50486 7.36566 8.43984 0.003520 -0.017584 -0.005055
13.63405 6.19054 11.63898 -0.000104 -0.000854 0.000149
9.47047 7.96753 13.18466 -0.000079 -0.001092 0.000316
8.77757 10.32005 12.69877 0.000285 -0.000461 0.000404
13.63994 9.08419 12.96413 -0.000452 -0.001146 0.000588
13.09780 7.43104 0.72829 -0.000249 -0.000388 -0.001101
0.51208 7.18301 1.32213 0.000745 -0.001582 -0.000369
11.71525 2.00915 9.73547 -0.000703 0.000026 0.000300
11.07275 14.34952 10.27307 -0.000319 -0.000131 0.000754
14.00163 14.44519 13.44824 0.002265 0.000530 -0.001361
14.59555 2.11545 12.93824 0.001327 -0.002247 -0.001149
13.84873 5.21437 6.85150 0.000383 -0.000502 -0.000439
14.77693 3.91491 8.78749 0.000580 0.000108 0.000474
11.14427 4.59156 10.98905 -0.000380 -0.000632 -0.000147
10.22398 5.91877 9.07192 -0.000535 -0.001455 -0.000270
11.57888 6.21367 7.00378 -0.000386 -0.001111 -0.000567
3.57138 6.03858 12.54076 0.000940 -0.004820 0.001200
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 3 DIRECTION 2 : -0.204 -0.376 -0.015
rigid augmentation : -0.000 -0.648 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.204 -5.728 -0.015
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 9/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 12( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11643425
-V(xc)+E(xc) XCENC = 0.13263482
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25781274
---------------------------------------------------
free energy TOTEN = -0.24161217 eV
energy without entropy = -0.24161217
----------------------------------------- Iteration 12( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15825E+01 rms(broyden)= 0.15447E+01
rms(prec ) = 0.16760E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11643425
-V(xc)+E(xc) XCENC = 0.13263482
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24939709
---------------------------------------------------
free energy TOTEN = -0.23319651 eV
energy without entropy = -0.23319651
----------------------------------------- Iteration 12( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483248; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483183; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.82722E+00 rms(broyden)= 0.82405E+00
rms(prec ) = 0.88022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
1.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12735064
-V(xc)+E(xc) XCENC = 0.14367736
PAW double counting = 0.01297192 -0.01297645
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23951422
---------------------------------------------------
free energy TOTEN = -0.22319203 eV
energy without entropy = -0.22319203
----------------------------------------- Iteration 12( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483181; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483250; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24946E+00 rms(broyden)= 0.24895E+00
rms(prec ) = 0.26920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
1.0123 2.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13575391
-V(xc)+E(xc) XCENC = 0.15361523
PAW double counting = 0.05098273 -0.05099303
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23256068
---------------------------------------------------
free energy TOTEN = -0.21470966 eV
energy without entropy = -0.21470966
----------------------------------------- Iteration 12( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.80888E-01 rms(broyden)= 0.80714E-01
rms(prec ) = 0.97395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
2.2836 0.9545 1.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13727010
-V(xc)+E(xc) XCENC = 0.15592135
PAW double counting = 0.07226154 -0.07227590
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23143936
---------------------------------------------------
free energy TOTEN = -0.21280248 eV
energy without entropy = -0.21280248
----------------------------------------- Iteration 12( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483124; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.41209E-01 rms(broyden)= 0.41101E-01
rms(prec ) = 0.56424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
2.3555 1.7677 0.9870 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13672347
-V(xc)+E(xc) XCENC = 0.15535043
PAW double counting = 0.07808405 -0.07809981
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23187324
---------------------------------------------------
free energy TOTEN = -0.21326205 eV
energy without entropy = -0.21326205
----------------------------------------- Iteration 12( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483179; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20397E-01 rms(broyden)= 0.20268E-01
rms(prec ) = 0.32329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.4974 1.8637 1.3092 0.9450 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13660333
-V(xc)+E(xc) XCENC = 0.15517831
PAW double counting = 0.07988634 -0.07990260
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23195819
---------------------------------------------------
free energy TOTEN = -0.21339947 eV
energy without entropy = -0.21339947
----------------------------------------- Iteration 12( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.94626E-02 rms(broyden)= 0.94484E-02
rms(prec ) = 0.17961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.6048 2.2092 1.5158 1.0739 0.9396 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13659135
-V(xc)+E(xc) XCENC = 0.15509229
PAW double counting = 0.08103178 -0.08104833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23195093
---------------------------------------------------
free energy TOTEN = -0.21346654 eV
energy without entropy = -0.21346654
----------------------------------------- Iteration 12( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483226; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483205; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.49613E-02 rms(broyden)= 0.49532E-02
rms(prec ) = 0.86435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
3.1128 2.4940 1.6581 1.2428 0.9624 0.8724 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13659614
-V(xc)+E(xc) XCENC = 0.15502836
PAW double counting = 0.08113374 -0.08115033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23193204
---------------------------------------------------
free energy TOTEN = -0.21351641 eV
energy without entropy = -0.21351641
----------------------------------------- Iteration 12( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483231; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483201; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24538E-02 rms(broyden)= 0.24463E-02
rms(prec ) = 0.37568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6324
3.9076 2.5519 1.8197 1.3904 1.1755 0.9408 0.5150 0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13662349
-V(xc)+E(xc) XCENC = 0.15502605
PAW double counting = 0.08097031 -0.08098688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23190313
---------------------------------------------------
free energy TOTEN = -0.21351714 eV
energy without entropy = -0.21351714
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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546 0.0011 0.00000
547 -0.0006 0.00000
548 0.0138 0.00000
549 -0.1153 0.00000
550 0.0340 0.00000
551 -0.0602 0.00000
552 0.0948 0.00000
553 0.0508 0.00000
554 0.0054 0.00000
555 -0.0221 0.00000
556 0.1165 0.00000
557 0.0244 0.00000
558 0.0555 0.00000
559 0.0069 0.00000
560 0.0194 0.00000
561 0.0058 0.00000
562 0.1378 0.00000
563 0.0239 0.00000
564 0.0679 0.00000
565 0.0252 0.00000
566 -0.0107 0.00000
567 0.1171 0.00000
568 0.0299 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 3 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-8.61329 -7.75105 6.93339
-7.75098 -3.43089 20.39552
6.93376 20.39500 30.47082
POSITION FORCE-CONSTANT FOR ION 3 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.230582 -0.273992 0.180107
6.91212 12.64202 2.47850 -0.149497 0.270451 0.208707
3.30114 13.37095 6.54526 13.559368 -0.332242 -43.135744
1.58211 14.48371 12.77615 -0.150661 0.055772 0.440993
5.66537 1.17627 10.96933 0.297913 0.194673 0.078752
5.21834 4.06796 1.48534 0.044988 0.166689 0.180980
3.10052 6.07421 7.38022 0.049001 -0.032759 -0.039480
7.00621 4.35706 5.61532 0.025424 -0.071812 -0.091894
7.95648 3.23705 10.79214 0.001142 0.022921 0.011531
10.46410 4.64492 1.65089 0.009036 -0.009289 0.034489
7.14046 7.15171 14.59836 0.008483 -0.002746 0.018135
7.56563 8.55524 5.89892 -0.021474 -0.003121 -0.035005
7.08709 11.41785 5.56091 -0.136377 -0.034436 -0.137835
7.87589 14.15857 9.20561 0.058794 -0.067238 -0.108920
12.55273 0.37948 6.64386 0.000722 -0.020544 -0.034736
2.68650 0.52679 2.77040 0.121306 0.027890 0.043824
0.46815 11.32224 4.06449 0.033014 0.038683 -0.011100
4.82497 10.05974 14.58369 -0.046815 0.011956 0.098436
3.88877 7.78641 10.68470 0.026251 -0.020204 -0.002048
0.24402 8.81852 8.03446 -0.000660 -0.021468 -0.022271
12.14378 9.39982 0.59570 -0.020233 0.032411 0.027498
9.96516 0.75406 1.54958 -0.183806 0.063781 0.058560
14.38940 14.31921 1.27489 -0.016772 0.002005 0.027702
14.08625 5.15619 4.15751 -0.000081 -0.004464 -0.002144
3.26092 6.85370 0.04397 0.014437 0.008604 0.026188
1.46944 5.54052 10.95839 -0.000832 0.012724 0.021270
11.87646 7.09844 13.40931 -0.011433 0.009471 0.002312
9.80663 13.22778 12.20053 0.026169 -0.032826 0.009998
14.26176 12.03870 12.26813 -0.131159 -0.010584 0.012107
13.56389 3.49200 11.05340 -0.008592 0.031282 -0.022963
6.94073 1.39539 3.23779 0.597137 0.252110 -0.496158
6.69807 13.76927 2.91821 0.226470 -0.444443 -0.336078
5.73006 14.19730 3.98090 -0.334383 0.789546 0.058782
4.89931 13.43949 4.79360 -3.310023 -2.127888 2.879603
4.14177 14.13787 5.74256 -5.701912 -4.181164 10.397918
3.08834 13.71051 7.86363 -1.167140 5.687244 21.303851
1.84945 13.32218 8.40267 -2.198963 0.487225 4.087519
1.54259 13.57888 9.74126 -0.209959 -0.256900 -0.645151
2.49606 14.22376 10.52246 -0.004848 0.245418 0.981891
2.52949 -0.01532 12.00083 -0.148702 -0.391215 -1.097070
4.56728 0.65488 11.07201 -0.489237 -0.300297 -0.102776
3.72340 14.60059 9.97406 0.545574 0.440575 -0.262165
4.05908 14.35418 8.65308 -0.164738 1.672528 4.220463
4.22965 0.85440 5.88760 -1.120751 -1.377953 0.352349
5.07414 1.59449 5.05825 -0.202625 -0.008556 -0.488678
5.88016 0.90440 4.16291 -0.299583 -0.357193 0.387130
4.04391 1.46060 13.38077 -0.062762 -0.128656 -0.207579
3.08155 2.32560 13.91170 0.032538 -0.000413 0.011393
3.39216 3.15733 14.98597 0.056940 0.022316 0.057216
5.32635 1.42589 13.94171 -0.035126 -0.003996 0.003936
5.73010 2.34468 -0.02139 -0.037220 0.046047 0.060216
4.76818 3.21885 0.50108 -0.082439 -0.139034 -0.159861
4.36192 4.78614 2.30430 0.071037 -0.054766 -0.060397
4.74635 6.09826 2.58849 -0.005991 0.015030 0.014345
3.95336 6.87997 3.42936 0.000801 -0.013077 -0.001478
3.22089 4.22932 2.89355 -0.001128 0.004343 0.033016
2.42816 5.03247 3.72017 0.000184 -0.003022 0.011827
2.77735 6.36095 3.98043 -0.007253 0.008805 0.007411
4.18722 5.48975 7.34636 -0.054085 0.014885 0.126203
6.16769 4.66812 6.44669 -0.078328 0.061112 0.148063
6.18888 4.44474 7.91424 0.005869 0.006398 -0.026515
7.18922 3.89859 8.69198 0.007611 -0.008046 0.001806
6.93271 3.79430 10.06494 -0.005045 -0.017214 0.024664
8.27940 3.64007 12.06486 -0.017057 -0.012476 -0.029076
9.16911 2.78014 12.73449 0.008768 -0.005858 0.011518
9.65997 3.11174 13.99701 -0.003991 -0.006351 -0.012313
9.20100 4.28941 14.57782 0.000909 0.007611 0.018442
9.59567 4.97547 0.85859 -0.012851 -0.000706 -0.048617
7.91384 6.23031 14.83245 -0.016631 -0.002468 -0.038854
8.29243 5.11441 13.92044 -0.009349 0.008488 0.000227
7.83424 4.84145 12.64225 -0.001462 0.005437 0.007265
5.68755 4.15554 10.61083 0.002084 0.008009 -0.001920
4.69421 4.71898 9.80326 0.006607 0.002935 0.012934
4.97468 4.88772 8.45116 -0.018410 0.008325 -0.013330
8.50706 6.78048 2.23805 0.002781 -0.010241 -0.023753
8.71780 6.08333 3.43724 -0.009593 0.013259 0.005135
8.48207 6.70954 4.65263 -0.000009 -0.003629 -0.000996
8.03896 8.10350 2.27579 -0.001230 0.001163 -0.001771
7.76342 8.71700 3.50377 0.005488 -0.018188 0.000879
7.98211 8.00951 4.68533 -0.003651 0.005494 0.018227
8.48382 8.75262 6.90546 0.027535 0.003133 0.037366
7.97079 8.86115 8.20508 -0.004048 -0.001555 -0.008536
8.83820 9.11272 9.26833 0.002138 0.000237 0.003096
9.85753 8.89302 6.67462 -0.009602 0.000455 -0.005616
10.71366 9.14193 7.75034 0.006396 0.001131 0.002058
10.21227 9.25451 9.04918 -0.002521 -0.001025 -0.003192
7.67737 12.20295 6.28514 0.106334 0.119473 0.229933
8.06017 13.58301 8.14076 0.011854 0.114433 0.182755
9.22149 13.69194 7.21567 0.017985 0.017439 -0.000003
10.38020 14.42573 7.36775 -0.017387 0.002702 0.007661
11.34088 14.32653 6.35053 0.033483 0.008869 0.005955
13.70055 0.20899 5.88957 -0.015793 -0.008554 0.001504
14.41266 1.38070 5.59799 -0.000696 0.007309 -0.000738
0.50689 1.37485 4.87741 -0.012278 0.014698 0.021049
0.89014 0.13834 4.37228 0.029890 -0.004264 -0.005305
1.85046 14.46794 3.30568 -0.143293 -0.072768 0.023414
0.77016 12.50477 3.97863 -0.115143 -0.044610 0.032806
0.15316 13.65735 4.68623 -0.029782 -0.021294 0.027986
14.07981 13.63040 5.41563 -0.003128 0.001970 -0.017098
11.08902 13.57298 5.18823 0.003930 -0.003675 -0.011545
9.90671 12.83559 5.05902 0.009792 0.003017 -0.009628
8.98540 12.88315 6.09810 -0.008774 -0.015159 -0.013701
2.53959 12.30345 2.22215 0.017055 0.000606 -0.021828
2.76837 12.82412 0.94389 0.013336 0.010946 -0.017537
3.56150 12.12014 0.04317 0.006008 0.029941 -0.006942
3.06214 11.05144 2.57489 0.022092 0.006604 0.016446
3.84682 10.34344 1.66831 0.013755 -0.021812 0.020725
4.12117 10.89201 0.41539 0.032360 -0.034667 -0.061157
5.56852 10.75286 13.63444 0.027114 0.028872 -0.056890
5.59821 10.24674 12.33514 0.006125 0.003455 0.007531
6.27419 10.96686 11.34448 0.014793 0.004679 0.020493
6.27762 11.90970 13.97679 -0.001095 -0.019158 -0.016786
6.94292 12.61267 12.97587 0.014577 -0.001572 -0.009645
6.92543 12.16247 11.65160 0.005565 -0.017775 0.019884
2.82875 8.29661 10.33235 -0.031701 0.040037 0.020784
1.00545 8.81435 8.99186 -0.018365 0.047284 0.038041
0.87473 9.57527 10.27686 -0.009825 -0.001938 0.005915
-0.09717 10.47686 10.67909 -0.001542 -0.008395 0.013215
0.08321 11.03714 11.94725 0.031413 -0.021186 -0.013176
11.81085 10.60756 0.81083 0.014346 -0.051867 -0.008795
10.42125 10.98336 0.99240 -0.021964 0.013151 0.014318
10.01553 12.29487 1.14956 0.018939 -0.021301 0.004966
11.00547 13.29140 1.18374 -0.023136 0.090866 0.018629
10.96967 0.03771 1.47311 0.134579 -0.161287 -0.022741
13.17063 14.19057 1.27849 0.015508 -0.015646 -0.013654
12.37050 12.95575 1.07228 0.007454 -0.017699 0.001506
12.80289 11.66590 0.87605 -0.007432 0.021113 0.011164
1.14977 10.72694 12.78773 0.000123 -0.004971 -0.005200
2.11444 9.80681 12.35906 -0.012466 0.004582 -0.000114
1.96471 9.25383 11.09174 0.001138 -0.004145 -0.008677
12.65326 1.80622 2.13596 -0.002027 -0.003152 -0.002719
11.92242 2.32507 3.21704 0.010528 0.006143 -0.001600
12.35149 3.48152 3.86024 -0.005166 0.002429 0.005733
13.78462 2.48652 1.66817 0.004299 -0.005012 -0.002453
14.21258 3.64397 2.31597 -0.000318 -0.001716 0.006770
13.51432 4.12208 3.42627 0.003884 0.006632 0.002268
13.50946 6.42405 4.17306 -0.002686 0.010246 0.002601
14.15713 7.37183 4.97322 0.001336 -0.002115 -0.004365
13.68610 8.68316 4.99563 0.003216 0.003075 -0.000212
12.37927 6.76056 3.42820 -0.002430 -0.001013 0.003902
11.91624 8.07973 3.46959 -0.003222 -0.000936 0.002568
12.57043 9.04474 4.23638 -0.000250 -0.006367 -0.000012
2.34538 6.46776 14.23056 0.000491 -0.019561 -0.045667
1.48648 5.87785 12.13822 0.009959 -0.014870 -0.031360
0.34626 6.23312 13.03324 -0.006631 0.001316 0.008235
14.03503 6.35318 12.63878 0.003591 -0.000566 0.004477
13.22458 6.80352 13.68480 0.015230 -0.005161 0.002654
11.58158 8.39329 13.09957 -0.012945 -0.012008 -0.003189
10.22089 8.73474 12.99915 0.012852 -0.005191 0.003997
9.83325 10.04746 12.72480 -0.002767 0.008687 -0.004991
10.82037 11.00515 12.49955 0.006707 -0.050311 0.016135
10.72419 12.44145 12.28699 -0.001337 0.053489 -0.006709
12.95419 11.85347 12.33929 0.143354 0.084736 -0.047282
12.18712 10.64325 12.56205 -0.047760 -0.057974 0.007263
12.59181 9.35428 12.87324 0.002661 0.027509 -0.013602
13.78425 7.08179 -0.03977 -0.000590 -0.002084 0.003054
0.11272 6.97309 0.32893 -0.002868 -0.002496 -0.004751
0.85837 6.52483 14.30418 -0.001932 -0.001544 -0.000437
12.49985 14.25050 11.88808 0.002137 0.032229 -0.000517
11.90637 0.20260 10.89610 -0.001323 0.000108 0.001211
12.21772 1.51578 10.56583 -0.000742 -0.003495 0.001939
13.54070 0.25004 12.69649 0.001646 0.006608 0.004058
13.84027 1.56722 12.37613 -0.016707 0.002477 0.009688
13.18604 2.20295 11.31038 0.005508 -0.037404 0.017510
12.99325 4.16509 9.96157 0.014092 -0.020969 0.026725
13.76992 4.33156 8.81709 0.007447 0.001217 -0.007022
13.24817 5.06478 7.74887 -0.001778 -0.002405 0.003804
11.71902 4.72503 10.07098 -0.002607 0.002435 -0.003944
11.21029 5.45849 8.99476 -0.002126 -0.000643 0.001073
11.97062 5.62471 7.83358 -0.002754 -0.001236 -0.002892
7.40491 0.25079 2.56876 -0.347174 0.093145 0.364712
3.74150 0.68340 12.22432 0.385682 0.285173 0.397778
4.93806 5.29270 6.18987 0.041971 -0.035560 -0.097687
8.71178 6.09204 1.00750 0.007233 0.010618 0.036306
7.19766 12.67306 7.52703 -0.038009 -0.084384 -0.132946
1.77398 13.05396 3.15375 0.061647 0.033857 -0.007213
2.19321 8.09301 9.11103 0.024090 -0.025357 -0.028465
12.30368 0.54365 1.58527 -0.034571 0.026235 -0.003388
2.62996 6.02880 12.92544 -0.006008 0.014343 0.029014
12.14735 12.90559 12.18585 0.014895 -0.014262 0.006928
4.86019 12.35332 4.72842 0.312841 -0.132816 -0.051213
1.13250 12.83212 7.74347 0.178297 -0.041236 -0.070145
0.57038 13.31026 10.15313 -0.023366 0.025944 0.095257
5.09487 -0.01510 8.31758 -0.079489 -0.210265 -0.025653
3.57998 1.35851 6.60310 0.208567 0.034844 0.194428
5.10068 2.68095 5.10130 -0.036575 -0.002629 0.051565
2.72285 3.91092 0.36041 -0.001070 0.007658 0.001496
2.08404 2.35968 13.47442 0.013075 -0.020081 -0.009596
6.07944 0.75522 13.53267 -0.015230 0.003762 -0.018366
6.72918 2.34649 0.41405 0.012527 0.019112 -0.023318
4.25784 7.90367 3.65190 -0.000592 -0.001006 0.001167
5.64719 6.50148 2.12867 -0.002824 -0.002863 -0.004749
2.95976 3.18537 2.70970 -0.014003 0.010450 -0.025663
1.52270 4.62496 4.17014 -0.006485 0.005213 0.000913
2.15269 6.97584 4.62705 -0.002163 -0.002838 0.000108
8.25551 0.28734 1.98320 0.168208 0.006355 -0.095230
8.13926 3.56649 8.27408 0.002928 0.001486 0.007503
9.46187 1.85509 12.23692 -0.002176 0.001276 0.001092
10.34901 2.45671 14.52929 0.002787 0.001064 -0.005089
7.16085 5.52639 12.13056 -0.001567 -0.002215 0.001681
5.49570 3.96558 11.66608 -0.004925 -0.016998 -0.008113
3.72219 5.00149 10.21158 0.000413 -0.007265 0.000003
8.63381 6.16078 5.57990 0.001655 0.005608 0.002143
9.02101 5.04087 3.42646 0.011310 0.009567 -0.001947
7.84003 8.63836 1.35011 0.001812 -0.005591 -0.002901
7.37174 9.73422 3.54705 0.005185 -0.012708 0.002071
8.43259 9.19370 10.27763 -0.001701 0.000612 -0.001429
6.89787 8.73831 8.36307 -0.000778 -0.000981 0.004685
10.25872 8.80031 5.66577 0.002946 -0.001853 -0.000583
11.78514 9.23388 7.56028 -0.000359 -0.000426 0.002893
10.88532 9.43616 9.88795 -0.000377 -0.000619 -0.002701
4.64877 5.64588 5.27345 -0.000431 0.017568 -0.002907
10.62636 0.37756 8.29535 0.001378 -0.003765 0.005417
14.03329 2.32655 5.98311 0.006003 -0.001006 0.005730
1.03854 2.28638 4.60646 -0.012359 0.013913 -0.007448
13.56774 12.70820 5.68768 0.014952 0.003265 0.012814
11.81855 13.55399 4.38142 -0.001317 -0.002070 -0.002844
9.72032 12.24179 4.16304 0.014608 -0.008756 -0.003543
3.67200 12.46162 14.08477 -0.018110 0.007348 -0.003020
2.33415 13.77784 0.65058 -0.005377 -0.002434 -0.027457
2.85322 10.63172 3.55751 -0.017889 -0.026309 0.005194
4.26262 9.36874 1.91797 -0.004675 -0.006231 -0.000559
6.28170 10.58305 10.32209 -0.009667 0.005084 0.005560
5.09212 9.31040 12.09925 -0.005665 0.003079 -0.000331
6.37062 12.33586 -0.01487 -0.006746 -0.002546 -0.023177
7.49950 13.51455 13.22862 -0.009142 0.002627 -0.007476
7.42767 12.74449 10.88105 -0.016568 0.005652 0.009271
6.32610 12.35425 7.93937 -0.024907 0.028363 0.058936
14.09941 10.70405 9.93707 0.019855 0.013708 -0.001016
9.69430 10.17071 0.99738 0.002065 -0.001934 -0.004173
8.95790 12.53447 1.28500 0.026700 -0.007521 -0.024638
13.86131 11.40731 0.81621 -0.002426 0.000033 -0.004753
1.23233 11.21786 13.75728 -0.003337 0.007230 -0.017331
2.95460 9.54994 13.00470 -0.005175 -0.000793 -0.007996
11.79829 3.87515 4.71360 0.002659 0.003208 0.002525
11.02209 1.81923 3.56058 0.006917 -0.002272 0.001664
14.34810 2.09183 0.82552 -0.001265 0.001456 -0.002834
0.07040 4.21031 2.08127 -0.002047 0.000696 -0.003891
14.21254 9.42091 5.59919 -0.001119 -0.003693 0.007804
-0.01132 7.12463 5.66532 -0.003017 0.002107 0.004308
11.86196 6.01477 2.82423 0.001455 0.001706 -0.000767
11.04183 8.34732 2.87706 0.002715 0.000140 -0.001593
12.21940 10.07763 4.23454 -0.000494 -0.000963 0.000318
2.50486 7.36566 8.43984 -0.017985 0.028611 0.031319
13.63405 6.19054 11.63898 0.002010 -0.000205 0.001153
9.47047 7.96753 13.18466 -0.000896 -0.000996 -0.000537
8.77757 10.32005 12.69877 -0.003587 0.001836 -0.000795
13.63994 9.08419 12.96413 0.001800 0.004138 -0.003463
13.09780 7.43104 0.72829 0.000357 0.000418 -0.001498
0.51208 7.18301 1.32213 -0.000357 -0.000096 0.000698
11.71525 2.00915 9.73547 0.000224 -0.000656 0.000514
11.07275 14.34952 10.27307 0.001322 -0.000181 0.001939
14.00163 14.44519 13.44824 0.020110 0.002427 -0.016158
14.59555 2.11545 12.93824 0.009636 -0.014279 -0.010427
13.84873 5.21437 6.85150 0.000860 0.002249 0.000994
14.77693 3.91491 8.78749 -0.001283 -0.005401 0.007061
11.14427 4.59156 10.98905 0.000855 -0.001094 0.000158
10.22398 5.91877 9.07192 -0.001474 0.000646 0.001308
11.57888 6.21367 7.00378 -0.000394 0.002233 -0.000244
3.57138 6.03858 12.54076 -0.002401 -0.004834 0.001066
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 3 DIRECTION 3 : 1.056 0.013 -3.130
rigid augmentation : 0.000 0.000 -0.648
ionic contribution : 0.000 0.000 6.000
Berry contribution : 1.056 0.013 -8.483
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 10/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 13( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788802E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788736E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12075970
-V(xc)+E(xc) XCENC = 0.14086529
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.28002489
---------------------------------------------------
free energy TOTEN = -0.25991930 eV
energy without entropy = -0.25991930
----------------------------------------- Iteration 13( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788802E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788736E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16885E+01 rms(broyden)= 0.16721E+01
rms(prec ) = 0.18028E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12075970
-V(xc)+E(xc) XCENC = 0.14086529
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24992344
---------------------------------------------------
free energy TOTEN = -0.22981785 eV
energy without entropy = -0.22981785
----------------------------------------- Iteration 13( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483272; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483159; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.81839E+00 rms(broyden)= 0.81628E+00
rms(prec ) = 0.87783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
1.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12871561
-V(xc)+E(xc) XCENC = 0.15018936
PAW double counting = 0.01995692 -0.01997186
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24297237
---------------------------------------------------
free energy TOTEN = -0.22151356 eV
energy without entropy = -0.22151356
----------------------------------------- Iteration 13( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483395; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483036; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.42750E+00 rms(broyden)= 0.42716E+00
rms(prec ) = 0.44921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
0.7758 2.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13535412
-V(xc)+E(xc) XCENC = 0.15716326
PAW double counting = 0.06471454 -0.06473941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23735513
---------------------------------------------------
free energy TOTEN = -0.21557086 eV
energy without entropy = -0.21557086
----------------------------------------- Iteration 13( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483475; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482957; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11579E+00 rms(broyden)= 0.11568E+00
rms(prec ) = 0.12637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.3674 1.3423 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13831143
-V(xc)+E(xc) XCENC = 0.16113905
PAW double counting = 0.11358547 -0.11362533
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23514945
---------------------------------------------------
free energy TOTEN = -0.21236169 eV
energy without entropy = -0.21236169
----------------------------------------- Iteration 13( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483554; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482877; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.35376E-01 rms(broyden)= 0.35323E-01
rms(prec ) = 0.42905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
2.4148 1.6024 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13818316
-V(xc)+E(xc) XCENC = 0.16121696
PAW double counting = 0.13142096 -0.13146561
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23528477
---------------------------------------------------
free energy TOTEN = -0.21229562 eV
energy without entropy = -0.21229562
----------------------------------------- Iteration 13( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483561; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482870; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16095E-01 rms(broyden)= 0.16067E-01
rms(prec ) = 0.21594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.5039 1.9239 1.2441 0.7856 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13806468
-V(xc)+E(xc) XCENC = 0.16102462
PAW double counting = 0.13433667 -0.13438160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23535923
---------------------------------------------------
free energy TOTEN = -0.21244423 eV
energy without entropy = -0.21244423
----------------------------------------- Iteration 13( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483624; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482807; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.93944E-02 rms(broyden)= 0.93718E-02
rms(prec ) = 0.13651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.5398 2.0512 1.3618 0.8494 0.8494 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13800693
-V(xc)+E(xc) XCENC = 0.16092083
PAW double counting = 0.13575595 -0.13580115
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23539688
---------------------------------------------------
free energy TOTEN = -0.21252818 eV
energy without entropy = -0.21252818
----------------------------------------- Iteration 13( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483615; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482816; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.50647E-02 rms(broyden)= 0.50432E-02
rms(prec ) = 0.84185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.5502 2.2887 1.5764 1.1854 0.7947 0.7947 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13800157
-V(xc)+E(xc) XCENC = 0.16090371
PAW double counting = 0.13594679 -0.13599204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23539995
---------------------------------------------------
free energy TOTEN = -0.21254307 eV
energy without entropy = -0.21254307
----------------------------------------- Iteration 13( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483645; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.482786; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26744E-02 rms(broyden)= 0.26699E-02
rms(prec ) = 0.49149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
3.1055 2.4737 1.7136 1.3308 1.0161 0.8046 0.8046 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13801117
-V(xc)+E(xc) XCENC = 0.16089991
PAW double counting = 0.13594442 -0.13598969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23539022
---------------------------------------------------
free energy TOTEN = -0.21254675 eV
energy without entropy = -0.21254675
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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375 -0.0118 0.00000
376 -0.0698 0.00000
377 -0.0084 0.00000
378 0.0057 0.00000
379 -0.0220 0.00000
380 0.0021 0.00000
381 0.0235 0.00000
382 -0.0309 0.00000
383 -0.2679 0.00000
384 0.1128 0.00000
385 -0.0422 0.00000
386 0.0213 0.00000
387 -0.0626 0.00000
388 -0.0517 0.00000
389 0.0004 0.00000
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391 0.0049 0.00000
392 -0.0687 0.00000
393 0.0357 0.00000
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397 -0.0491 0.00000
398 0.0621 0.00000
399 0.0224 0.00000
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403 -0.0695 0.00000
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408 0.0870 0.00000
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411 0.0124 0.00000
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435 -0.0877 -0.00007
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531 -0.0191 0.00000
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533 -0.0106 0.00000
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535 0.0226 0.00000
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564 -0.0123 0.00000
565 -0.0034 0.00000
566 -0.0084 0.00000
567 0.0062 0.00000
568 0.0745 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 4 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
42.90213 12.41199-31.48492
12.41195 4.59258 -6.94094
-31.48490 -6.94058 28.95435
POSITION FORCE-CONSTANT FOR ION 4 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.013905 -0.002834 0.001800
6.91212 12.64202 2.47850 0.014579 -0.029443 -0.016961
3.30114 13.37095 6.54526 0.035922 -0.039751 -0.147804
1.58211 14.48371 12.77615 -40.371444 -9.010286 32.379984
5.66537 1.17627 10.96933 0.810094 0.080243 -0.629487
5.21834 4.06796 1.48534 0.004121 0.184377 0.162277
3.10052 6.07421 7.38022 -0.040036 0.029449 0.001768
7.00621 4.35706 5.61532 0.005406 0.002999 -0.013309
7.95648 3.23705 10.79214 0.025321 0.016147 0.052877
10.46410 4.64492 1.65089 0.021928 -0.003137 0.016183
7.14046 7.15171 14.59836 0.003339 0.005396 0.000611
7.56563 8.55524 5.89892 0.009862 0.001244 0.012991
7.08709 11.41785 5.56091 0.010416 -0.006529 -0.009563
7.87589 14.15857 9.20561 0.042886 -0.033636 -0.030777
12.55273 0.37948 6.64386 0.015481 0.007751 0.004534
2.68650 0.52679 2.77040 -0.018086 -0.011073 -0.008630
0.46815 11.32224 4.06449 -0.005603 -0.007329 -0.003636
4.82497 10.05974 14.58369 -0.030666 -0.000944 0.038353
3.88877 7.78641 10.68470 -0.041636 0.027586 -0.000428
0.24402 8.81852 8.03446 -0.002813 0.008724 0.020553
12.14378 9.39982 0.59570 0.006312 0.019289 -0.011125
9.96516 0.75406 1.54958 0.070697 -0.040343 -0.008939
14.38940 14.31921 1.27489 0.065601 0.008860 -0.046950
14.08625 5.15619 4.15751 -0.004656 -0.011132 -0.010787
3.26092 6.85370 0.04397 -0.024700 0.008422 -0.013185
1.46944 5.54052 10.95839 -0.017498 -0.000583 -0.006550
11.87646 7.09844 13.40931 -0.009399 0.020770 -0.003820
9.80663 13.22778 12.20053 0.026223 0.008383 -0.005633
14.26176 12.03870 12.26813 0.123472 0.115962 0.028088
13.56389 3.49200 11.05340 -0.004121 -0.144263 0.082247
6.94073 1.39539 3.23779 -0.030249 0.019491 0.019654
6.69807 13.76927 2.91821 -0.017841 0.046279 0.021280
5.73006 14.19730 3.98090 0.005759 -0.000797 -0.010002
4.89931 13.43949 4.79360 0.005214 0.008227 -0.005477
4.14177 14.13787 5.74256 -0.062956 -0.023282 0.056447
3.08834 13.71051 7.86363 -0.036260 0.070971 0.199163
1.84945 13.32218 8.40267 -0.014627 -0.081240 -0.192730
1.54259 13.57888 9.74126 0.277522 0.166238 0.190935
2.49606 14.22376 10.52246 -0.216649 -0.158022 -2.694434
2.52949 -0.01532 12.00083 34.071925 5.972991 -26.806819
4.56728 0.65488 11.07201 -0.747496 0.807936 2.165827
3.72340 14.60059 9.97406 -0.347144 -0.055786 0.054454
4.05908 14.35418 8.65308 -0.069302 -0.109243 -0.065573
4.22965 0.85440 5.88760 0.003142 0.010298 -0.015760
5.07414 1.59449 5.05825 -0.006720 -0.001051 0.003965
5.88016 0.90440 4.16291 0.013558 0.006546 -0.014966
4.04391 1.46060 13.38077 -0.197564 -0.523332 -0.670547
3.08155 2.32560 13.91170 0.173095 -0.034967 0.091510
3.39216 3.15733 14.98597 -0.010186 0.066411 0.066878
5.32635 1.42589 13.94171 -0.044159 0.027524 0.112241
5.73010 2.34468 -0.02139 -0.027774 0.055390 0.029383
4.76818 3.21885 0.50108 -0.049933 -0.122720 -0.122136
4.36192 4.78614 2.30430 0.082049 -0.088336 -0.072239
4.74635 6.09826 2.58849 -0.011219 0.014436 0.017891
3.95336 6.87997 3.42936 0.002399 -0.002370 -0.002407
3.22089 4.22932 2.89355 -0.023437 0.007150 0.018740
2.42816 5.03247 3.72017 0.005691 -0.005522 -0.007472
2.77735 6.36095 3.98043 -0.008550 0.008839 0.005395
4.18722 5.48975 7.34636 0.055391 -0.035299 0.016005
6.16769 4.66812 6.44669 -0.002093 -0.010460 0.038497
6.18888 4.44474 7.91424 -0.003322 0.003542 -0.016451
7.18922 3.89859 8.69198 -0.003149 0.000743 0.018792
6.93271 3.79430 10.06494 -0.036633 -0.002343 -0.007758
8.27940 3.64007 12.06486 -0.037131 -0.026354 -0.079452
9.16911 2.78014 12.73449 0.015526 0.006603 0.014725
9.65997 3.11174 13.99701 -0.007427 0.004086 -0.015442
9.20100 4.28941 14.57782 0.003891 0.007659 0.021496
9.59567 4.97547 0.85859 -0.029619 -0.004439 -0.030640
7.91384 6.23031 14.83245 -0.008650 -0.013416 -0.008136
8.29243 5.11441 13.92044 -0.004474 -0.003753 -0.008838
7.83424 4.84145 12.64225 0.002746 0.008257 0.015617
5.68755 4.15554 10.61083 0.002576 0.008342 0.013664
4.69421 4.71898 9.80326 0.022474 -0.003636 0.009764
4.97468 4.88772 8.45116 -0.008020 0.001704 -0.013777
8.50706 6.78048 2.23805 0.000063 -0.005893 -0.003298
8.71780 6.08333 3.43724 -0.000236 0.000746 -0.000795
8.48207 6.70954 4.65263 0.000568 0.001401 0.000368
8.03896 8.10350 2.27579 0.003028 -0.001259 0.002355
7.76342 8.71700 3.50377 -0.000070 0.002348 0.000736
7.98211 8.00951 4.68533 0.000566 -0.002442 -0.004405
8.48382 8.75262 6.90546 -0.015292 -0.001549 -0.014736
7.97079 8.86115 8.20508 0.000254 0.001574 0.005110
8.83820 9.11272 9.26833 -0.003620 -0.000375 -0.001751
9.85753 8.89302 6.67462 0.005627 0.001035 0.001259
10.71366 9.14193 7.75034 0.000925 0.001491 -0.001786
10.21227 9.25451 9.04918 -0.001581 0.000483 -0.003061
7.67737 12.20295 6.28514 -0.041403 0.008539 0.038363
8.06017 13.58301 8.14076 -0.037072 0.029016 0.059228
9.22149 13.69194 7.21567 -0.000408 -0.002318 -0.013315
10.38020 14.42573 7.36775 0.005135 -0.015047 -0.017033
11.34088 14.32653 6.35053 -0.017953 -0.008650 -0.000636
13.70055 0.20899 5.88957 0.008307 -0.004612 -0.003388
14.41266 1.38070 5.59799 0.004214 -0.007466 -0.003680
0.50689 1.37485 4.87741 0.002617 0.003361 -0.001204
0.89014 0.13834 4.37228 -0.001718 -0.002954 0.003001
1.85046 14.46794 3.30568 0.023608 0.028301 0.013905
0.77016 12.50477 3.97863 0.006057 0.004714 0.014668
0.15316 13.65735 4.68623 0.001680 0.000866 -0.000534
14.07981 13.63040 5.41563 -0.000557 0.000939 -0.001090
11.08902 13.57298 5.18823 0.000929 0.002099 0.001780
9.90671 12.83559 5.05902 -0.001861 0.002972 0.005749
8.98540 12.88315 6.09810 0.015221 0.009374 -0.002438
2.53959 12.30345 2.22215 -0.017785 0.013944 0.022601
2.76837 12.82412 0.94389 -0.006890 -0.024666 -0.008271
3.56150 12.12014 0.04317 -0.018272 0.005594 -0.015518
3.06214 11.05144 2.57489 0.002194 -0.000562 -0.006094
3.84682 10.34344 1.66831 -0.005811 0.004265 0.002689
4.12117 10.89201 0.41539 0.021344 -0.027075 -0.021136
5.56852 10.75286 13.63444 0.019911 0.021359 -0.030135
5.59821 10.24674 12.33514 -0.011738 0.001278 0.006941
6.27419 10.96686 11.34448 0.009330 0.008526 -0.000920
6.27762 11.90970 13.97679 0.002218 -0.004770 -0.002636
6.94292 12.61267 12.97587 0.013990 -0.005978 -0.002260
6.92543 12.16247 11.65160 0.009684 -0.010058 0.009043
2.82875 8.29661 10.33235 0.060509 -0.046693 -0.019813
1.00545 8.81435 8.99186 0.021619 -0.027630 -0.046642
0.87473 9.57527 10.27686 -0.002697 0.013377 0.020091
-0.09717 10.47686 10.67909 -0.008660 0.003884 0.002402
0.08321 11.03714 11.94725 0.071227 -0.122946 -0.065043
11.81085 10.60756 0.81083 -0.008889 0.003118 0.003151
10.42125 10.98336 0.99240 0.000675 -0.006750 -0.005948
10.01553 12.29487 1.14956 -0.007934 0.006587 0.003215
11.00547 13.29140 1.18374 0.006359 -0.038472 -0.006628
10.96967 0.03771 1.47311 -0.078408 0.065848 0.012185
13.17063 14.19057 1.27849 -0.102295 0.012343 0.023510
12.37050 12.95575 1.07228 -0.000246 0.012839 -0.000424
12.80289 11.66590 0.87605 0.010800 -0.005446 -0.005775
1.14977 10.72694 12.78773 -0.022883 0.006094 -0.020735
2.11444 9.80681 12.35906 0.023071 -0.010725 -0.006579
1.96471 9.25383 11.09174 -0.019974 0.019311 0.019622
12.65326 1.80622 2.13596 0.004791 0.018906 0.008786
11.92242 2.32507 3.21704 -0.003236 -0.000697 0.000608
12.35149 3.48152 3.86024 -0.000390 -0.002836 -0.003626
13.78462 2.48652 1.66817 -0.013201 0.011063 0.017597
14.21258 3.64397 2.31597 0.012121 0.005694 -0.010805
13.51432 4.12208 3.42627 0.004037 0.009286 0.008356
13.50946 6.42405 4.17306 -0.002576 0.006843 0.000207
14.15713 7.37183 4.97322 0.002162 -0.000625 0.003175
13.68610 8.68316 4.99563 0.000752 0.001254 0.001061
12.37927 6.76056 3.42820 0.002347 -0.001533 -0.002390
11.91624 8.07973 3.46959 0.002075 0.001346 -0.001077
12.57043 9.04474 4.23638 0.002262 0.000182 -0.001916
2.34538 6.46776 14.23056 0.046058 -0.010008 0.015358
1.48648 5.87785 12.13822 0.049225 -0.002259 0.017958
0.34626 6.23312 13.03324 -0.001337 0.001515 0.009337
14.03503 6.35318 12.63878 -0.001523 0.003080 0.004171
13.22458 6.80352 13.68480 0.008929 -0.003972 0.005553
11.58158 8.39329 13.09957 0.014560 -0.025920 0.005511
10.22089 8.73474 12.99915 -0.007354 0.006641 -0.000594
9.83325 10.04746 12.72480 -0.011256 -0.004578 0.006812
10.82037 11.00515 12.49955 0.010073 0.052646 -0.012224
10.72419 12.44145 12.28699 -0.100855 -0.039364 0.003506
12.95419 11.85347 12.33929 -0.150674 -0.095075 0.042055
12.18712 10.64325 12.56205 0.054890 0.060961 -0.020985
12.59181 9.35428 12.87324 0.011368 -0.030538 0.019045
13.78425 7.08179 -0.03977 -0.001192 -0.000010 -0.001718
0.11272 6.97309 0.32893 0.002110 0.000425 0.001228
0.85837 6.52483 14.30418 -0.009285 -0.000134 0.002789
12.49985 14.25050 11.88808 -0.031462 -0.132497 -0.023423
11.90637 0.20260 10.89610 0.018973 0.008009 0.038329
12.21772 1.51578 10.56583 0.018091 -0.000826 0.035073
13.54070 0.25004 12.69649 0.115687 0.010316 -0.081560
13.84027 1.56722 12.37613 0.140487 -0.066478 0.002969
13.18604 2.20295 11.31038 -0.014923 0.189044 -0.124723
12.99325 4.16509 9.96157 -0.041169 0.058935 -0.085951
13.76992 4.33156 8.81709 0.012186 -0.012473 0.013036
13.24817 5.06478 7.74887 -0.003315 0.001439 -0.002770
11.71902 4.72503 10.07098 0.004236 -0.008547 0.017682
11.21029 5.45849 8.99476 -0.002814 0.004461 -0.002961
11.97062 5.62471 7.83358 0.003923 -0.000493 0.005676
7.40491 0.25079 2.56876 0.027310 -0.021112 -0.014112
3.74150 0.68340 12.22432 6.670116 2.777895 -4.151086
4.93806 5.29270 6.18987 -0.018741 0.010333 -0.014485
8.71178 6.09204 1.00750 0.006637 0.001005 0.006789
7.19766 12.67306 7.52703 0.019509 -0.020808 -0.030409
1.77398 13.05396 3.15375 -0.005782 -0.012836 -0.004125
2.19321 8.09301 9.11103 -0.031875 0.031515 0.028729
12.30368 0.54365 1.58527 0.043453 -0.025141 -0.001938
2.62996 6.02880 12.92544 -0.027567 0.014650 -0.013066
12.14735 12.90559 12.18585 0.019379 0.034599 0.002272
4.86019 12.35332 4.72842 -0.000588 0.002293 0.005075
1.13250 12.83212 7.74347 0.003574 -0.003633 -0.017535
0.57038 13.31026 10.15313 -0.099022 -0.059470 -0.089068
5.09487 -0.01510 8.31758 0.003559 -0.007319 0.022246
3.57998 1.35851 6.60310 0.010413 -0.006245 0.006724
5.10068 2.68095 5.10130 0.000726 -0.000271 -0.001037
2.72285 3.91092 0.36041 0.002825 0.011201 0.017992
2.08404 2.35968 13.47442 -0.024298 0.135479 0.016706
6.07944 0.75522 13.53267 -0.035409 0.010805 -0.030411
6.72918 2.34649 0.41405 0.003878 0.016409 0.007170
4.25784 7.90367 3.65190 -0.001119 0.001643 0.003767
5.64719 6.50148 2.12867 -0.002902 -0.004779 -0.000446
2.95976 3.18537 2.70970 0.007016 0.005705 -0.004721
1.52270 4.62496 4.17014 0.001583 -0.000238 0.004723
2.15269 6.97584 4.62705 0.002005 0.000748 0.001303
8.25551 0.28734 1.98320 -0.045464 -0.000228 0.010306
8.13926 3.56649 8.27408 -0.006121 -0.004214 -0.001964
9.46187 1.85509 12.23692 -0.021359 0.000802 0.001925
10.34901 2.45671 14.52929 -0.005117 0.001899 0.005209
7.16085 5.52639 12.13056 -0.003308 -0.007807 -0.001143
5.49570 3.96558 11.66608 -0.003745 -0.026358 -0.010911
3.72219 5.00149 10.21158 0.008794 -0.008118 -0.001261
8.63381 6.16078 5.57990 -0.004849 -0.002414 -0.000010
9.02101 5.04087 3.42646 -0.004658 -0.000907 -0.000257
7.84003 8.63836 1.35011 -0.003941 -0.001197 -0.001064
7.37174 9.73422 3.54705 -0.002135 0.001414 0.001480
8.43259 9.19370 10.27763 -0.003765 0.000641 -0.000944
6.89787 8.73831 8.36307 0.001285 0.000200 -0.000246
10.25872 8.80031 5.66577 -0.002042 0.000273 0.000715
11.78514 9.23388 7.56028 0.001192 0.001220 -0.000990
10.88532 9.43616 9.88795 0.001600 0.000010 0.000752
4.64877 5.64588 5.27345 -0.000437 -0.002745 0.000515
10.62636 0.37756 8.29535 -0.010055 0.002703 -0.005761
14.03329 2.32655 5.98311 0.001452 -0.000767 -0.001093
1.03854 2.28638 4.60646 0.004224 -0.000603 0.002195
13.56774 12.70820 5.68768 0.000936 0.001416 0.001028
11.81855 13.55399 4.38142 0.002171 0.000439 0.004322
9.72032 12.24179 4.16304 -0.003588 0.000046 0.003110
3.67200 12.46162 14.08477 0.039211 0.001827 0.012093
2.33415 13.77784 0.65058 0.033833 0.005781 0.043499
2.85322 10.63172 3.55751 0.001854 0.004464 0.000202
4.26262 9.36874 1.91797 0.000319 -0.000349 0.001003
6.28170 10.58305 10.32209 -0.002686 0.002154 -0.000075
5.09212 9.31040 12.09925 0.003244 -0.001773 0.001455
6.37062 12.33586 -0.01487 -0.001289 0.004934 0.000872
7.49950 13.51455 13.22862 -0.020639 0.004227 -0.004753
7.42767 12.74449 10.88105 -0.014720 0.010486 -0.000208
6.32610 12.35425 7.93937 -0.012533 0.015881 0.000988
14.09941 10.70405 9.93707 0.000364 -0.001564 -0.004123
9.69430 10.17071 0.99738 -0.001090 0.000471 0.003493
8.95790 12.53447 1.28500 -0.006509 0.001393 0.002848
13.86131 11.40731 0.81621 0.002163 -0.004912 0.006660
1.23233 11.21786 13.75728 0.009188 -0.023219 0.029866
2.95460 9.54994 13.00470 0.004752 0.001203 0.002749
11.79829 3.87515 4.71360 -0.001983 -0.001395 -0.002131
11.02209 1.81923 3.56058 -0.000890 0.001299 0.000873
14.34810 2.09183 0.82552 0.002088 0.007511 0.008655
0.07040 4.21031 2.08127 0.003655 -0.000847 0.003312
14.21254 9.42091 5.59919 0.000714 0.001041 -0.000711
-0.01132 7.12463 5.66532 0.002280 0.000559 -0.003109
11.86196 6.01477 2.82423 -0.004253 -0.000309 -0.001118
11.04183 8.34732 2.87706 -0.003527 -0.003185 0.003409
12.21940 10.07763 4.23454 -0.000626 0.000312 0.002719
2.50486 7.36566 8.43984 0.017047 -0.025074 -0.022691
13.63405 6.19054 11.63898 -0.000150 0.003546 -0.000402
9.47047 7.96753 13.18466 -0.003003 -0.001154 -0.000467
8.77757 10.32005 12.69877 -0.004653 0.003714 -0.001703
13.63994 9.08419 12.96413 -0.000288 -0.006477 -0.000782
13.09780 7.43104 0.72829 0.001324 -0.005048 0.001031
0.51208 7.18301 1.32213 0.002684 -0.002020 0.001750
11.71525 2.00915 9.73547 0.003131 0.006211 0.005890
11.07275 14.34952 10.27307 -0.001492 -0.002493 0.007761
14.00163 14.44519 13.44824 0.003054 -0.055408 0.092499
14.59555 2.11545 12.93824 -0.009496 0.074051 0.030470
13.84873 5.21437 6.85150 0.002939 -0.001661 0.000986
14.77693 3.91491 8.78749 0.006107 0.003517 -0.005501
11.14427 4.59156 10.98905 -0.008242 0.002907 0.002010
10.22398 5.91877 9.07192 -0.000513 -0.004307 0.001635
11.57888 6.21367 7.00378 -0.001563 0.000206 0.000314
3.57138 6.03858 12.54076 0.006909 -0.018721 0.002387
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 4 DIRECTION 1 : -1.389 -0.482 0.417
rigid augmentation : -0.628 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.760 -0.482 0.417
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 11/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 14( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11834602
-V(xc)+E(xc) XCENC = 0.14761675
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25772305
---------------------------------------------------
free energy TOTEN = -0.22845231 eV
energy without entropy = -0.22845231
----------------------------------------- Iteration 14( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12835E+01 rms(broyden)= 0.12622E+01
rms(prec ) = 0.13585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11834602
-V(xc)+E(xc) XCENC = 0.14761675
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25171037
---------------------------------------------------
free energy TOTEN = -0.22243963 eV
energy without entropy = -0.22243963
----------------------------------------- Iteration 14( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483239; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483192; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.63898E+00 rms(broyden)= 0.63750E+00
rms(prec ) = 0.67994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
1.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12817459
-V(xc)+E(xc) XCENC = 0.15896514
PAW double counting = 0.00104724 -0.00104855
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24321564
---------------------------------------------------
free energy TOTEN = -0.21242639 eV
energy without entropy = -0.21242639
----------------------------------------- Iteration 14( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483296; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483135; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16119E+00 rms(broyden)= 0.16089E+00
rms(prec ) = 0.17024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
0.9465 2.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13646420
-V(xc)+E(xc) XCENC = 0.16874778
PAW double counting = 0.00457234 -0.00457616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23649944
---------------------------------------------------
free energy TOTEN = -0.20421969 eV
energy without entropy = -0.20421969
----------------------------------------- Iteration 14( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483292; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.75634E-01 rms(broyden)= 0.75569E-01
rms(prec ) = 0.81186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
2.4606 1.7136 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13698488
-V(xc)+E(xc) XCENC = 0.16944030
PAW double counting = 0.00578261 -0.00578761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23610847
---------------------------------------------------
free energy TOTEN = -0.20365805 eV
energy without entropy = -0.20365805
----------------------------------------- Iteration 14( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483326; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483105; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12706E-01 rms(broyden)= 0.12669E-01
rms(prec ) = 0.16262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.5163 1.7449 1.0415 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13659138
-V(xc)+E(xc) XCENC = 0.16899315
PAW double counting = 0.00675122 -0.00675692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23641925
---------------------------------------------------
free energy TOTEN = -0.20402318 eV
energy without entropy = -0.20402318
----------------------------------------- Iteration 14( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483305; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483127; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.75578E-02 rms(broyden)= 0.75349E-02
rms(prec ) = 0.10307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.5409 1.7807 1.3438 0.7789 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13657338
-V(xc)+E(xc) XCENC = 0.16894799
PAW double counting = 0.00680132 -0.00680704
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23642845
---------------------------------------------------
free energy TOTEN = -0.20405956 eV
energy without entropy = -0.20405956
----------------------------------------- Iteration 14( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483330; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483101; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.42292E-02 rms(broyden)= 0.42126E-02
rms(prec ) = 0.64770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5705 1.9030 1.5397 0.9604 0.7958 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13656749
-V(xc)+E(xc) XCENC = 0.16892378
PAW double counting = 0.00680741 -0.00681311
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23642959
---------------------------------------------------
free energy TOTEN = -0.20407899 eV
energy without entropy = -0.20407899
----------------------------------------- Iteration 14( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483324; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483107; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.21445E-02 rms(broyden)= 0.21390E-02
rms(prec ) = 0.38223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.6101 2.2323 1.6609 1.2155 0.8745 0.7933 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13656664
-V(xc)+E(xc) XCENC = 0.16890863
PAW double counting = 0.00680772 -0.00681340
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23642733
---------------------------------------------------
free energy TOTEN = -0.20409102 eV
energy without entropy = -0.20409102
----------------------------------------- Iteration 14( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483331; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483100; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.99808E-03 rms(broyden)= 0.99693E-03
rms(prec ) = 0.20130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
3.1356 2.5573 1.7642 1.2070 1.2070 0.7777 0.7777 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13657496
-V(xc)+E(xc) XCENC = 0.16890438
PAW double counting = 0.00680368 -0.00680935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23641784
---------------------------------------------------
free energy TOTEN = -0.20409410 eV
energy without entropy = -0.20409410
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.1136 0.00000
2 -0.0088 0.00000
3 -0.0368 0.00000
4 -0.0061 0.00000
5 0.0494 0.00000
6 0.0347 0.00000
7 -0.0131 0.00000
8 0.1005 0.00000
9 -0.0445 0.00000
10 -0.7166 0.00000
11 -0.0597 0.00000
12 0.0007 0.00000
13 0.0212 0.00000
14 0.0110 0.00000
15 0.0017 0.00000
16 0.0016 0.00000
17 -0.0320 0.00000
18 0.0204 0.00000
19 -0.0177 0.00000
20 -0.0519 0.00000
21 -1.0135 0.00000
22 0.0029 0.00000
23 0.0115 0.00000
24 0.0130 0.00000
25 0.0168 0.00000
26 -0.0289 0.00000
27 0.0202 0.00000
28 -0.0167 0.00000
29 0.0093 0.00000
30 -0.0289 0.00000
31 -0.0284 0.00000
32 0.3490 0.00000
33 -0.0548 0.00000
34 -0.0396 0.00000
35 -0.0007 0.00000
36 0.0208 0.00000
37 0.0170 0.00000
38 0.0211 0.00000
39 -0.0137 0.00000
40 0.0065 0.00000
41 -0.0112 0.00000
42 -0.1148 0.00000
43 -0.0332 0.00000
44 -0.0170 0.00000
45 0.0386 0.00000
46 0.0086 0.00000
47 -0.0141 0.00000
48 0.0381 0.00000
49 0.0177 0.00000
50 0.0047 0.00000
51 -0.0080 0.00000
52 0.1396 0.00000
53 0.0148 0.00000
54 -0.0675 0.00000
55 0.0053 0.00000
56 0.0803 0.00000
57 -0.0117 0.00000
58 -0.0373 0.00000
59 0.0045 0.00000
60 -0.0067 0.00000
61 -0.0047 0.00000
62 -0.0969 0.00000
63 -0.0204 0.00000
64 0.0120 0.00000
65 0.0330 0.00000
66 -0.1194 0.00000
67 -0.0188 0.00000
68 -0.0085 0.00000
69 -0.0006 0.00000
70 -0.0674 0.00000
71 -0.0201 0.00000
72 0.0429 0.00000
73 0.0064 0.00000
74 0.0186 0.00000
75 0.0287 0.00000
76 -0.0108 0.00000
77 -0.0133 0.00000
78 0.0279 0.00000
79 0.0185 0.00000
80 0.0343 0.00000
81 0.0165 0.00000
82 0.1086 0.00000
83 -0.0551 0.00000
84 0.0141 0.00000
85 0.1266 0.00000
86 0.0193 0.00000
87 0.0111 0.00000
88 -0.0178 0.00000
89 -0.0693 0.00000
90 -0.0405 0.00000
91 0.0450 0.00000
92 0.0042 0.00000
93 -0.0144 0.00000
94 -0.0163 0.00000
95 -0.0119 0.00000
96 -0.0274 0.00000
97 0.0898 0.00000
98 -0.0007 0.00000
99 -0.0357 0.00000
100 0.0142 0.00000
101 -0.0086 0.00000
102 0.0039 0.00000
103 -0.0234 0.00000
104 -0.0224 0.00000
105 0.0127 0.00000
106 -0.0422 0.00000
107 -0.0449 0.00000
108 -0.0053 0.00000
109 0.2281 0.00000
110 0.0125 0.00000
111 0.0393 0.00000
112 -0.0261 0.00000
113 0.0255 0.00000
114 0.0286 0.00000
115 -0.0008 0.00000
116 -0.0187 0.00000
117 -0.0062 0.00000
118 -0.0111 0.00000
119 0.0328 0.00000
120 0.0930 0.00000
121 -0.0222 0.00000
122 -0.0269 0.00000
123 0.1569 0.00000
124 -0.0273 0.00000
125 0.0237 0.00000
126 0.0235 0.00000
127 0.0716 0.00000
128 -0.0544 0.00000
129 0.0170 0.00000
130 -0.0284 0.00000
131 -0.0006 0.00000
132 0.0898 0.00000
133 0.0128 0.00000
134 -0.0410 0.00000
135 -0.0043 0.00000
136 -0.0398 0.00000
137 -0.0262 0.00000
138 -0.0147 0.00000
139 -0.0318 0.00000
140 0.0305 0.00000
141 -0.0073 0.00000
142 -0.0057 0.00000
143 -0.0122 0.00000
144 0.0961 0.00000
145 -0.0304 0.00000
146 0.0257 0.00000
147 -0.0398 0.00000
148 0.0155 0.00000
149 0.0554 0.00000
150 -0.0053 0.00000
151 -0.0303 0.00000
152 0.0186 0.00000
153 0.0067 0.00000
154 0.0117 0.00000
155 -0.0022 0.00000
156 -0.0115 0.00000
157 -0.0064 0.00000
158 0.0102 0.00000
159 -0.0139 0.00000
160 0.0340 0.00000
161 0.0287 0.00000
162 -0.0529 0.00000
163 0.0235 0.00000
164 0.0181 0.00000
165 -0.0063 0.00000
166 0.0183 0.00000
167 0.0924 0.00000
168 -0.0528 0.00000
169 -0.0517 0.00000
170 -0.0421 0.00000
171 -0.0100 0.00000
172 -0.0292 0.00000
173 -0.0151 0.00000
174 -0.0076 0.00000
175 -0.1273 0.00000
176 0.0306 0.00000
177 -0.0118 0.00000
178 -0.0295 0.00000
179 -0.0257 0.00000
180 0.0123 0.00000
181 0.0237 0.00000
182 -0.0299 0.00000
183 -0.0140 0.00000
184 -0.0608 0.00000
185 -0.0084 0.00000
186 0.0345 0.00000
187 0.0285 0.00000
188 0.0568 0.00000
189 0.0072 0.00000
190 -0.0287 0.00000
191 -0.0163 0.00000
192 -0.0050 0.00000
193 -0.0165 0.00000
194 -0.0033 0.00000
195 -0.0093 0.00000
196 -0.0128 0.00000
197 -0.0006 0.00000
198 0.0049 0.00000
199 -0.0090 0.00000
200 0.0142 0.00000
201 0.0089 0.00000
202 0.0451 0.00000
203 -0.0183 0.00000
204 -0.0105 0.00000
205 -0.0029 0.00000
206 0.0209 0.00000
207 -0.0396 0.00000
208 -0.0192 0.00000
209 -0.0132 0.00000
210 -0.0354 0.00000
211 -0.0130 0.00000
212 0.0143 0.00000
213 -0.0298 0.00000
214 0.0188 0.00000
215 -0.0088 0.00000
216 -0.0073 0.00000
217 0.0219 0.00000
218 -0.0124 0.00000
219 -0.0357 0.00000
220 -0.0421 0.00000
221 -0.0217 0.00000
222 0.0046 0.00000
223 -0.0306 0.00000
224 0.0085 0.00000
225 -0.0125 0.00000
226 -0.0066 0.00000
227 -0.0187 0.00000
228 -0.0059 0.00000
229 -0.0027 0.00000
230 0.0585 0.00000
231 -0.0181 0.00000
232 -0.0392 0.00000
233 -0.0014 0.00000
234 0.0132 0.00000
235 0.0039 0.00000
236 -0.0103 0.00000
237 -0.0176 0.00000
238 0.0069 0.00000
239 0.0254 0.00000
240 -0.0089 0.00000
241 0.0104 0.00000
242 -0.0211 0.00000
243 -0.0037 0.00000
244 0.0216 0.00000
245 0.0925 0.00000
246 0.0601 0.00000
247 -0.0193 0.00000
248 -0.0210 0.00000
249 -0.0418 0.00000
250 0.0224 0.00000
251 -0.0171 0.00000
252 -0.0113 0.00000
253 -0.0472 0.00000
254 0.0342 0.00000
255 -0.0312 0.00000
256 -0.0256 0.00000
257 -0.0073 0.00000
258 0.0006 0.00000
259 -0.0103 0.00000
260 0.0084 0.00000
261 -0.0045 0.00000
262 -0.0090 0.00000
263 -0.0036 0.00000
264 -0.0400 0.00000
265 -0.0003 0.00000
266 -0.0094 0.00000
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567 -0.0054 0.00000
568 -0.0043 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 4 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
12.73356 4.50540 -5.91821
4.50522 1.88407 -1.96171
-5.91788 -1.96152 2.61388
POSITION FORCE-CONSTANT FOR ION 4 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.004141 -0.018944 0.009899
6.91212 12.64202 2.47850 -0.000845 -0.015901 -0.004746
3.30114 13.37095 6.54526 -0.029106 -0.001868 0.057022
1.58211 14.48371 12.77615 -9.024605 -5.587394 5.570207
5.66537 1.17627 10.96933 0.274757 0.167292 -0.411723
5.21834 4.06796 1.48534 0.005704 0.077178 0.090266
3.10052 6.07421 7.38022 -0.019599 0.018844 0.001389
7.00621 4.35706 5.61532 0.000375 0.000399 -0.006117
7.95648 3.23705 10.79214 0.002466 0.006991 0.007070
10.46410 4.64492 1.65089 0.005552 0.001121 0.007507
7.14046 7.15171 14.59836 -0.001658 0.007484 0.001287
7.56563 8.55524 5.89892 0.000996 0.001704 0.008457
7.08709 11.41785 5.56091 -0.002082 -0.004577 -0.003218
7.87589 14.15857 9.20561 0.005613 -0.014408 -0.011951
12.55273 0.37948 6.64386 0.009967 -0.000248 -0.005577
2.68650 0.52679 2.77040 -0.010484 -0.024039 0.002847
0.46815 11.32224 4.06449 0.005085 -0.000111 -0.003745
4.82497 10.05974 14.58369 -0.028997 0.005989 0.036956
3.88877 7.78641 10.68470 -0.031296 0.025116 -0.002516
0.24402 8.81852 8.03446 0.004629 0.010032 0.022439
12.14378 9.39982 0.59570 0.002040 0.005705 -0.002843
9.96516 0.75406 1.54958 0.019826 -0.019229 -0.001163
14.38940 14.31921 1.27489 0.015614 -0.008844 -0.005720
14.08625 5.15619 4.15751 -0.002402 0.008315 0.000968
3.26092 6.85370 0.04397 -0.003356 0.011310 0.000213
1.46944 5.54052 10.95839 -0.004012 0.011866 -0.001427
11.87646 7.09844 13.40931 -0.006843 0.012279 -0.002890
9.80663 13.22778 12.20053 0.008234 -0.004163 0.002031
14.26176 12.03870 12.26813 0.171316 0.047435 0.019925
13.56389 3.49200 11.05340 -0.003193 0.010180 -0.009988
6.94073 1.39539 3.23779 0.008169 0.027827 -0.012643
6.69807 13.76927 2.91821 0.008841 0.027806 -0.004026
5.73006 14.19730 3.98090 0.002174 0.005193 -0.002731
4.89931 13.43949 4.79360 -0.005786 -0.000110 0.008102
4.14177 14.13787 5.74256 0.030750 0.014087 -0.023401
3.08834 13.71051 7.86363 -0.042371 -0.061762 -0.019819
1.84945 13.32218 8.40267 -0.050846 0.042519 -0.082699
1.54259 13.57888 9.74126 0.007061 0.036076 -0.032225
2.49606 14.22376 10.52246 -0.444638 -1.724382 0.304712
2.52949 -0.01532 12.00083 6.245342 7.905608 -4.524510
4.56728 0.65488 11.07201 0.093702 -0.122968 1.275498
3.72340 14.60059 9.97406 0.063033 -0.141299 0.157854
4.05908 14.35418 8.65308 -0.110562 0.071367 0.053646
4.22965 0.85440 5.88760 -0.006370 -0.006368 -0.001860
5.07414 1.59449 5.05825 0.000052 -0.000314 -0.001740
5.88016 0.90440 4.16291 -0.004417 -0.005827 0.002820
4.04391 1.46060 13.38077 -0.205030 -0.071226 -0.257278
3.08155 2.32560 13.91170 -0.110974 0.199025 0.002443
3.39216 3.15733 14.98597 0.075783 0.019274 -0.019262
5.32635 1.42589 13.94171 -0.021945 -0.033695 0.002199
5.73010 2.34468 -0.02139 0.010535 0.022480 0.027375
4.76818 3.21885 0.50108 -0.024405 -0.064548 -0.058222
4.36192 4.78614 2.30430 0.045074 -0.047627 -0.044201
4.74635 6.09826 2.58849 -0.004191 0.008116 0.009544
3.95336 6.87997 3.42936 0.001051 -0.004787 -0.002692
3.22089 4.22932 2.89355 -0.010564 0.002732 0.013456
2.42816 5.03247 3.72017 0.004938 -0.004834 -0.003856
2.77735 6.36095 3.98043 -0.004274 0.004881 0.003090
4.18722 5.48975 7.34636 0.028602 -0.018256 0.009449
6.16769 4.66812 6.44669 0.000859 -0.003804 0.017456
6.18888 4.44474 7.91424 0.001802 -0.000636 -0.006965
7.18922 3.89859 8.69198 0.000076 -0.000450 0.002787
6.93271 3.79430 10.06494 -0.005680 -0.004684 0.004974
8.27940 3.64007 12.06486 -0.008567 -0.007843 -0.015532
9.16911 2.78014 12.73449 0.003750 0.000022 0.004295
9.65997 3.11174 13.99701 -0.001852 -0.001287 -0.005168
9.20100 4.28941 14.57782 0.000719 0.002624 0.006396
9.59567 4.97547 0.85859 -0.006495 -0.010612 -0.015583
7.91384 6.23031 14.83245 0.000470 -0.014800 -0.007316
8.29243 5.11441 13.92044 -0.001944 0.000873 -0.000983
7.83424 4.84145 12.64225 0.002035 0.001079 0.003393
5.68755 4.15554 10.61083 0.000844 0.003395 0.006462
4.69421 4.71898 9.80326 0.007642 -0.001484 0.005262
4.97468 4.88772 8.45116 -0.005874 0.001980 -0.007193
8.50706 6.78048 2.23805 0.000395 -0.005769 -0.006560
8.71780 6.08333 3.43724 -0.000426 0.000889 -0.000014
8.48207 6.70954 4.65263 -0.000242 0.001011 0.000758
8.03896 8.10350 2.27579 0.001192 -0.001428 0.001564
7.76342 8.71700 3.50377 0.000084 -0.001228 0.001546
7.98211 8.00951 4.68533 0.001794 -0.003903 -0.005442
8.48382 8.75262 6.90546 -0.004364 -0.001651 -0.006149
7.97079 8.86115 8.20508 0.001829 0.000821 0.001145
8.83820 9.11272 9.26833 -0.000271 -0.000209 -0.001349
9.85753 8.89302 6.67462 0.002003 -0.000066 0.000366
10.71366 9.14193 7.75034 -0.002015 -0.000452 -0.000570
10.21227 9.25451 9.04918 -0.000102 -0.000268 -0.001262
7.67737 12.20295 6.28514 -0.001799 0.001237 0.004571
8.06017 13.58301 8.14076 0.003690 0.016741 0.022438
9.22149 13.69194 7.21567 0.000497 -0.001947 -0.003061
10.38020 14.42573 7.36775 0.001771 -0.000210 0.000758
11.34088 14.32653 6.35053 -0.007586 -0.005461 0.000685
13.70055 0.20899 5.88957 -0.009957 -0.003131 0.005522
14.41266 1.38070 5.59799 0.004676 0.000692 -0.003107
0.50689 1.37485 4.87741 -0.000799 0.005360 0.001182
0.89014 0.13834 4.37228 0.003848 -0.007668 -0.002509
1.85046 14.46794 3.30568 0.009437 0.045998 0.000484
0.77016 12.50477 3.97863 -0.014594 -0.005339 0.013304
0.15316 13.65735 4.68623 0.005818 -0.003273 -0.004948
14.07981 13.63040 5.41563 -0.001965 -0.003074 0.001794
11.08902 13.57298 5.18823 0.000373 -0.001261 0.000715
9.90671 12.83559 5.05902 -0.000091 -0.001802 -0.000367
8.98540 12.88315 6.09810 0.000654 -0.000946 0.000399
2.53959 12.30345 2.22215 -0.030226 0.021994 0.030430
2.76837 12.82412 0.94389 -0.008603 -0.012992 -0.020350
3.56150 12.12014 0.04317 -0.042639 0.006943 0.010975
3.06214 11.05144 2.57489 0.003957 0.002850 -0.013900
3.84682 10.34344 1.66831 -0.006009 0.009465 -0.000550
4.12117 10.89201 0.41539 0.039230 -0.047467 -0.043084
5.56852 10.75286 13.63444 0.019288 0.015409 -0.025434
5.59821 10.24674 12.33514 -0.011605 -0.002120 0.003783
6.27419 10.96686 11.34448 0.002790 0.005789 -0.003932
6.27762 11.90970 13.97679 -0.002520 -0.004158 -0.000242
6.94292 12.61267 12.97587 0.009440 0.002755 -0.001583
6.92543 12.16247 11.65160 0.002029 -0.005331 0.004226
2.82875 8.29661 10.33235 0.045591 -0.045820 -0.012789
1.00545 8.81435 8.99186 0.011022 -0.033698 -0.047397
0.87473 9.57527 10.27686 -0.004975 0.016975 0.019878
-0.09717 10.47686 10.67909 -0.000462 -0.011479 -0.006647
0.08321 11.03714 11.94725 -0.025294 -0.032990 -0.038372
11.81085 10.60756 0.81083 -0.000240 -0.002503 -0.000006
10.42125 10.98336 0.99240 -0.000342 -0.003950 -0.001833
10.01553 12.29487 1.14956 0.000649 0.002611 0.001190
11.00547 13.29140 1.18374 0.002905 -0.020606 -0.002970
10.96967 0.03771 1.47311 -0.013444 0.032040 0.002457
13.17063 14.19057 1.27849 -0.026077 0.014216 0.000840
12.37050 12.95575 1.07228 -0.001837 0.001906 -0.002168
12.80289 11.66590 0.87605 -0.004186 0.000446 -0.001763
1.14977 10.72694 12.78773 -0.014055 0.000999 -0.033059
2.11444 9.80681 12.35906 0.028082 -0.012261 -0.006757
1.96471 9.25383 11.09174 -0.009233 0.006976 0.017140
12.65326 1.80622 2.13596 0.005013 0.014155 0.004984
11.92242 2.32507 3.21704 -0.001737 -0.004098 -0.000858
12.35149 3.48152 3.86024 -0.000050 -0.000067 0.002124
13.78462 2.48652 1.66817 0.002971 -0.005635 -0.005044
14.21258 3.64397 2.31597 0.002419 0.001281 -0.000531
13.51432 4.12208 3.42627 -0.000576 -0.004253 -0.003400
13.50946 6.42405 4.17306 0.002928 -0.008795 -0.000751
14.15713 7.37183 4.97322 0.001419 0.001162 0.001483
13.68610 8.68316 4.99563 -0.000911 -0.003517 -0.001305
12.37927 6.76056 3.42820 -0.000201 0.000984 -0.000490
11.91624 8.07973 3.46959 0.000821 -0.001881 -0.000675
12.57043 9.04474 4.23638 0.000270 0.000927 -0.000059
2.34538 6.46776 14.23056 0.012567 -0.020048 -0.004249
1.48648 5.87785 12.13822 0.014240 -0.021220 0.001403
0.34626 6.23312 13.03324 -0.001603 0.000530 0.003955
14.03503 6.35318 12.63878 0.000327 0.000725 0.000691
13.22458 6.80352 13.68480 0.007631 -0.005134 0.001764
11.58158 8.39329 13.09957 0.002770 -0.022922 0.003459
10.22089 8.73474 12.99915 -0.004675 -0.001621 -0.000257
9.83325 10.04746 12.72480 0.005881 -0.005046 0.000703
10.82037 11.00515 12.49955 -0.003615 0.016002 -0.005282
10.72419 12.44145 12.28699 -0.023331 -0.015647 -0.001781
12.95419 11.85347 12.33929 -0.202629 0.019497 0.020048
12.18712 10.64325 12.56205 0.031647 0.013361 -0.000249
12.59181 9.35428 12.87324 0.002676 -0.003978 0.002379
13.78425 7.08179 -0.03977 -0.000938 -0.001426 -0.000832
0.11272 6.97309 0.32893 0.000229 -0.000953 -0.001756
0.85837 6.52483 14.30418 -0.002356 -0.000720 -0.001485
12.49985 14.25050 11.88808 0.003772 0.017773 0.010661
11.90637 0.20260 10.89610 -0.014178 0.008065 -0.022695
12.21772 1.51578 10.56583 -0.008083 -0.014274 -0.013081
13.54070 0.25004 12.69649 -0.032391 0.014089 -0.012568
13.84027 1.56722 12.37613 -0.031603 0.040614 0.022210
13.18604 2.20295 11.31038 0.002830 -0.031042 0.036484
12.99325 4.16509 9.96157 0.004836 -0.010322 0.013201
13.76992 4.33156 8.81709 0.001895 -0.000119 -0.002582
13.24817 5.06478 7.74887 0.000101 -0.000658 0.000499
11.71902 4.72503 10.07098 -0.001019 0.001096 -0.001401
11.21029 5.45849 8.99476 -0.000175 0.000459 0.000474
11.97062 5.62471 7.83358 -0.000414 0.000333 -0.000493
7.40491 0.25079 2.56876 -0.001465 -0.018667 0.008574
3.74150 0.68340 12.22432 3.167873 -0.531940 -2.107433
4.93806 5.29270 6.18987 -0.009457 0.004410 -0.008118
8.71178 6.09204 1.00750 -0.000730 0.007117 0.006952
7.19766 12.67306 7.52703 -0.004085 -0.007477 -0.009871
1.77398 13.05396 3.15375 0.007958 -0.019374 -0.015355
2.19321 8.09301 9.11103 -0.023071 0.027041 0.024708
12.30368 0.54365 1.58527 0.008700 -0.018218 0.001103
2.62996 6.02880 12.92544 -0.010179 0.016794 -0.000428
12.14735 12.90559 12.18585 0.042406 -0.013629 -0.012948
4.86019 12.35332 4.72842 0.002589 -0.001502 0.001696
1.13250 12.83212 7.74347 0.002401 0.001022 -0.001341
0.57038 13.31026 10.15313 -0.011930 -0.054420 -0.031570
5.09487 -0.01510 8.31758 -0.020226 0.050686 0.022990
3.57998 1.35851 6.60310 0.002419 0.002127 -0.000477
5.10068 2.68095 5.10130 -0.000167 -0.000460 -0.000492
2.72285 3.91092 0.36041 -0.001466 0.004245 -0.001887
2.08404 2.35968 13.47442 0.136201 0.020763 0.094292
6.07944 0.75522 13.53267 -0.000330 0.005078 -0.010877
6.72918 2.34649 0.41405 0.002277 0.004430 -0.003086
4.25784 7.90367 3.65190 0.000828 -0.000112 0.002758
5.64719 6.50148 2.12867 -0.000993 -0.003908 -0.000669
2.95976 3.18537 2.70970 0.002517 0.004984 -0.006879
1.52270 4.62496 4.17014 0.000029 0.000085 0.000983
2.15269 6.97584 4.62705 0.000306 -0.001348 0.000270
8.25551 0.28734 1.98320 -0.008805 0.001271 -0.002364
8.13926 3.56649 8.27408 -0.000803 -0.001697 -0.000251
9.46187 1.85509 12.23692 -0.002372 0.000171 0.000018
10.34901 2.45671 14.52929 -0.000122 0.000217 -0.001478
7.16085 5.52639 12.13056 -0.001029 -0.004069 0.000074
5.49570 3.96558 11.66608 -0.003131 -0.010657 -0.001774
3.72219 5.00149 10.21158 0.001252 -0.006741 0.001015
8.63381 6.16078 5.57990 -0.001022 -0.001580 -0.000040
9.02101 5.04087 3.42646 -0.000876 -0.000609 -0.000803
7.84003 8.63836 1.35011 -0.000013 -0.002528 -0.000710
7.37174 9.73422 3.54705 0.000626 -0.000910 0.000634
8.43259 9.19370 10.27763 0.000661 -0.001854 -0.000444
6.89787 8.73831 8.36307 0.000944 -0.002205 -0.000703
10.25872 8.80031 5.66577 -0.000608 -0.001455 0.000174
11.78514 9.23388 7.56028 -0.000338 -0.001558 -0.000956
10.88532 9.43616 9.88795 -0.000489 -0.001428 0.000379
4.64877 5.64588 5.27345 -0.001241 -0.001052 -0.002834
10.62636 0.37756 8.29535 -0.000348 -0.000551 0.000375
14.03329 2.32655 5.98311 0.000358 -0.000654 0.000002
1.03854 2.28638 4.60646 0.000468 -0.000340 -0.000668
13.56774 12.70820 5.68768 -0.001323 -0.000562 -0.000638
11.81855 13.55399 4.38142 -0.000383 -0.000650 -0.000235
9.72032 12.24179 4.16304 -0.000324 -0.001022 0.000554
3.67200 12.46162 14.08477 0.063244 -0.007989 -0.010575
2.33415 13.77784 0.65058 0.001944 0.035787 0.043639
2.85322 10.63172 3.55751 0.000094 0.002376 -0.000969
4.26262 9.36874 1.91797 0.001532 -0.001049 -0.003160
6.28170 10.58305 10.32209 0.001344 -0.002235 -0.000406
5.09212 9.31040 12.09925 0.003613 -0.004577 0.000513
6.37062 12.33586 -0.01487 0.003497 0.001943 0.001267
7.49950 13.51455 13.22862 -0.007775 -0.000412 -0.002330
7.42767 12.74449 10.88105 -0.001793 0.002945 0.000212
6.32610 12.35425 7.93937 0.003998 -0.001580 -0.000479
14.09941 10.70405 9.93707 -0.002908 -0.002302 0.002143
9.69430 10.17071 0.99738 0.000612 -0.001581 0.000709
8.95790 12.53447 1.28500 -0.000189 -0.000143 0.000354
13.86131 11.40731 0.81621 -0.000173 -0.003772 0.003162
1.23233 11.21786 13.75728 -0.005483 -0.028996 0.041356
2.95460 9.54994 13.00470 0.003480 -0.004584 0.001153
11.79829 3.87515 4.71360 -0.000714 -0.001186 -0.000138
11.02209 1.81923 3.56058 -0.000896 0.000429 0.000600
14.34810 2.09183 0.82552 0.003345 0.003159 -0.002945
0.07040 4.21031 2.08127 0.001574 -0.003286 -0.001915
14.21254 9.42091 5.59919 -0.000658 -0.000377 -0.000814
-0.01132 7.12463 5.66532 0.000192 -0.002362 -0.002035
11.86196 6.01477 2.82423 -0.000967 -0.001506 -0.000709
11.04183 8.34732 2.87706 -0.000816 -0.001781 0.000766
12.21940 10.07763 4.23454 -0.000641 -0.000593 0.000434
2.50486 7.36566 8.43984 0.010317 -0.022029 -0.015799
13.63405 6.19054 11.63898 -0.000562 -0.003871 -0.000144
9.47047 7.96753 13.18466 0.000539 -0.002244 0.000373
8.77757 10.32005 12.69877 0.001302 -0.000369 -0.000362
13.63994 9.08419 12.96413 -0.002590 -0.007730 0.003247
13.09780 7.43104 0.72829 0.000957 -0.003648 -0.000599
0.51208 7.18301 1.32213 0.000733 -0.003549 0.000615
11.71525 2.00915 9.73547 -0.002546 -0.003890 -0.002075
11.07275 14.34952 10.27307 -0.001279 0.000330 -0.000548
14.00163 14.44519 13.44824 -0.011259 0.022946 -0.010589
14.59555 2.11545 12.93824 0.005657 -0.034470 -0.022143
13.84873 5.21437 6.85150 0.000371 -0.001378 -0.000741
14.77693 3.91491 8.78749 0.000365 -0.001448 0.001665
11.14427 4.59156 10.98905 -0.000413 -0.002160 -0.000354
10.22398 5.91877 9.07192 -0.000662 -0.002030 -0.000379
11.57888 6.21367 7.00378 -0.000572 -0.001282 -0.000550
3.57138 6.03858 12.54076 0.000781 -0.016982 0.005486
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 4 DIRECTION 2 : -0.198 -0.588 -0.017
rigid augmentation : -0.000 -0.628 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.198 -5.960 -0.017
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 12/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 15( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788738E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788800E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12024767
-V(xc)+E(xc) XCENC = 0.13996257
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27204018
---------------------------------------------------
free energy TOTEN = -0.25232528 eV
energy without entropy = -0.25232528
----------------------------------------- Iteration 15( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788738E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788800E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15821E+01 rms(broyden)= 0.15633E+01
rms(prec ) = 0.16793E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12024767
-V(xc)+E(xc) XCENC = 0.13996257
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25240373
---------------------------------------------------
free energy TOTEN = -0.23268883 eV
energy without entropy = -0.23268883
----------------------------------------- Iteration 15( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483156; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483276; 870.000000 electrons
Band energy:-0.788787E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.79641E+00 rms(broyden)= 0.79432E+00
rms(prec ) = 0.85076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
1.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12747126
-V(xc)+E(xc) XCENC = 0.14869760
PAW double counting = 0.01842483 -0.01843779
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24621808
---------------------------------------------------
free energy TOTEN = -0.22500469 eV
energy without entropy = -0.22500469
----------------------------------------- Iteration 15( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483071; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483360; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.40523E+00 rms(broyden)= 0.40489E+00
rms(prec ) = 0.42653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
0.7723 2.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13372030
-V(xc)+E(xc) XCENC = 0.15567530
PAW double counting = 0.06212787 -0.06215218
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24105297
---------------------------------------------------
free energy TOTEN = -0.21912227 eV
energy without entropy = -0.21912227
----------------------------------------- Iteration 15( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483002; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483429; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10228E+00 rms(broyden)= 0.10218E+00
rms(prec ) = 0.11319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.3975 1.3755 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13647142
-V(xc)+E(xc) XCENC = 0.15967326
PAW double counting = 0.10798407 -0.10802378
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23907550
---------------------------------------------------
free energy TOTEN = -0.21591337 eV
energy without entropy = -0.21591337
----------------------------------------- Iteration 15( 6) ---------------------------------------
BZINTS: Fermi energy: -0.482982; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483449; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.33103E-01 rms(broyden)= 0.33051E-01
rms(prec ) = 0.40548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
2.4288 1.6025 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13629010
-V(xc)+E(xc) XCENC = 0.15973178
PAW double counting = 0.12217535 -0.12221916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23926671
---------------------------------------------------
free energy TOTEN = -0.21586885 eV
energy without entropy = -0.21586885
----------------------------------------- Iteration 15( 7) ---------------------------------------
BZINTS: Fermi energy: -0.482948; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483483; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15326E-01 rms(broyden)= 0.15305E-01
rms(prec ) = 0.20724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.5357 2.0507 1.2873 0.7771 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13620922
-V(xc)+E(xc) XCENC = 0.15958803
PAW double counting = 0.12421301 -0.12425690
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23931433
---------------------------------------------------
free energy TOTEN = -0.21597941 eV
energy without entropy = -0.21597941
----------------------------------------- Iteration 15( 8) ---------------------------------------
BZINTS: Fermi energy: -0.482955; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483476; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.89495E-02 rms(broyden)= 0.89311E-02
rms(prec ) = 0.12500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
2.5502 2.1362 1.3510 0.8472 0.8472 0.6659
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13615157
-V(xc)+E(xc) XCENC = 0.15948461
PAW double counting = 0.12547254 -0.12551656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23935136
---------------------------------------------------
free energy TOTEN = -0.21606234 eV
energy without entropy = -0.21606234
----------------------------------------- Iteration 15( 9) ---------------------------------------
BZINTS: Fermi energy: -0.482926; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483505; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.48527E-02 rms(broyden)= 0.48357E-02
rms(prec ) = 0.80075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.4908 2.3657 1.6365 1.2474 0.7838 0.7838 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13615038
-V(xc)+E(xc) XCENC = 0.15947626
PAW double counting = 0.12551596 -0.12556004
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23935150
---------------------------------------------------
free energy TOTEN = -0.21606969 eV
energy without entropy = -0.21606969
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.1103 0.00000
2 -0.0229 0.00000
3 -0.3943 0.00000
4 0.0427 0.00000
5 -0.0562 0.00000
6 0.0727 0.00000
7 0.0494 0.00000
8 -0.0199 0.00000
9 0.0093 0.00000
10 3.3040 0.00000
11 0.0778 0.00000
12 -0.0711 0.00000
13 -0.0221 0.00000
14 -0.0035 0.00000
15 -0.0247 0.00000
16 0.0220 0.00000
17 0.0381 0.00000
18 0.0019 0.00000
19 0.0767 0.00000
20 0.0097 0.00000
21 5.1143 0.00000
22 -0.0544 0.00000
23 -0.0591 0.00000
24 -0.0589 0.00000
25 0.0285 0.00000
26 0.0341 0.00000
27 0.0026 0.00000
28 0.0713 0.00000
29 -0.0631 0.00000
30 0.0750 0.00000
31 0.0660 0.00000
32 0.9942 0.00000
33 0.0112 0.00000
34 0.0473 0.00000
35 -0.0813 0.00000
36 0.0282 0.00000
37 -0.0010 0.00000
38 -0.0509 0.00000
39 0.0665 0.00000
40 -0.0722 0.00000
41 0.0678 0.00000
42 0.0639 0.00000
43 -0.5747 0.00000
44 -0.0146 0.00000
45 -0.0362 0.00000
46 0.0530 0.00000
47 -0.0201 0.00000
48 -0.0478 0.00000
49 0.0857 0.00000
50 -0.1888 0.00000
51 0.0515 0.00000
52 -0.0900 0.00000
53 0.0276 0.00000
54 0.0954 0.00000
55 -0.0149 0.00000
56 -0.0592 0.00000
57 0.0430 0.00000
58 0.0380 0.00000
59 -0.0140 0.00000
60 0.0240 0.00000
61 0.0697 0.00000
62 0.0682 0.00000
63 -0.0508 0.00000
64 -0.3565 0.00000
65 -0.0348 0.00000
66 0.0665 0.00000
67 0.0468 0.00000
68 -0.0433 0.00000
69 0.0518 0.00000
70 -0.5339 0.00000
71 -0.0095 0.00000
72 -0.0659 0.00000
73 0.0436 0.00000
74 -0.1633 0.00000
75 -0.0634 0.00000
76 0.0451 0.00000
77 -0.0015 0.00000
78 0.0973 0.00000
79 -0.2166 0.00000
80 -0.0252 0.00000
81 0.0877 0.00000
82 -0.0978 0.00000
83 0.0812 0.00000
84 0.0143 0.00000
85 -0.0407 0.00000
86 0.0298 0.00000
87 -0.0208 0.00000
88 0.0559 0.00000
89 0.1039 0.00000
90 0.0654 0.00000
91 -0.0098 0.00000
92 -0.0109 0.00000
93 0.0055 0.00000
94 0.0041 0.00000
95 0.0380 0.00000
96 0.0621 0.00000
97 -0.1457 0.00000
98 0.0044 0.00000
99 0.0306 0.00000
100 -0.0219 0.00000
101 0.0372 0.00000
102 0.0564 0.00000
103 -0.0018 0.00000
104 -0.0008 0.00000
105 -0.3560 0.00000
106 -0.0131 0.00000
107 0.0507 0.00000
108 -0.0510 0.00000
109 -0.7218 0.00000
110 0.0319 0.00000
111 -0.0696 0.00000
112 0.0093 0.00000
113 -0.0911 0.00000
114 -0.0722 0.00000
115 0.0527 0.00000
116 -0.0134 0.00000
117 0.0397 0.00000
118 0.0521 0.00000
119 -0.0538 0.00000
120 -0.2206 0.00000
121 0.0520 0.00000
122 0.0536 0.00000
123 -0.0964 0.00000
124 0.0153 0.00000
125 0.0749 0.00000
126 -0.0280 0.00000
127 -0.1055 0.00000
128 0.0662 0.00000
129 -0.0137 0.00000
130 0.0575 0.00000
131 0.0435 0.00000
132 -0.1958 0.00000
133 0.0207 0.00000
134 0.0464 0.00000
135 0.0494 0.00000
136 0.0157 0.00000
137 0.0072 0.00000
138 0.0378 0.00000
139 0.0532 0.00000
140 -0.1105 0.00000
141 -0.0282 0.00000
142 -0.0114 0.00000
143 0.0031 0.00000
144 -0.1012 0.00000
145 0.0465 0.00000
146 -0.0254 0.00000
147 0.0372 0.00000
148 0.0101 0.00000
149 -0.2929 0.00000
150 0.0142 0.00000
151 0.0157 0.00000
152 -0.0228 0.00000
153 -0.0707 0.00000
154 -0.0380 0.00000
155 0.0729 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 4 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-31.57580 -5.50018 32.35409
-5.50016 -1.93655 4.00354
32.35399 4.00296-38.32114
POSITION FORCE-CONSTANT FOR ION 4 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.026268 -0.024670 0.021404
6.91212 12.64202 2.47850 -0.018194 0.038682 0.032959
3.30114 13.37095 6.54526 -0.183429 0.074256 0.432233
1.58211 14.48371 12.77615 32.399327 5.572599 -37.401249
5.66537 1.17627 10.96933 -0.052538 -0.076092 0.013985
5.21834 4.06796 1.48534 -0.009964 -0.047525 -0.033206
3.10052 6.07421 7.38022 0.021269 -0.016175 -0.000623
7.00621 4.35706 5.61532 -0.000905 -0.004020 0.007357
7.95648 3.23705 10.79214 -0.019999 -0.005266 -0.047560
10.46410 4.64492 1.65089 -0.011761 0.001483 -0.005885
7.14046 7.15171 14.59836 0.003301 -0.006457 0.000059
7.56563 8.55524 5.89892 -0.005370 0.002145 0.006959
7.08709 11.41785 5.56091 -0.009380 0.008156 0.012428
7.87589 14.15857 9.20561 -0.033957 0.016997 0.009966
12.55273 0.37948 6.64386 -0.023893 -0.007268 0.006074
2.68650 0.52679 2.77040 0.001558 0.003417 0.045895
0.46815 11.32224 4.06449 -0.011811 -0.013688 0.017514
4.82497 10.05974 14.58369 0.054153 -0.015980 -0.075096
3.88877 7.78641 10.68470 0.017687 -0.012351 -0.008348
0.24402 8.81852 8.03446 -0.006055 -0.003893 -0.023507
12.14378 9.39982 0.59570 -0.002463 -0.014446 -0.001686
9.96516 0.75406 1.54958 -0.050871 0.021581 0.008926
14.38940 14.31921 1.27489 -0.084968 -0.010067 0.042820
14.08625 5.15619 4.15751 0.001612 0.013992 0.012832
3.26092 6.85370 0.04397 0.005131 -0.004784 -0.001154
1.46944 5.54052 10.95839 0.007386 -0.003363 -0.015483
11.87646 7.09844 13.40931 -0.001018 -0.006114 -0.003393
9.80663 13.22778 12.20053 -0.018817 0.002937 -0.003387
14.26176 12.03870 12.26813 -0.058640 -0.027656 -0.038818
13.56389 3.49200 11.05340 -0.001354 0.069195 -0.044475
6.94073 1.39539 3.23779 0.066895 0.019316 -0.073036
6.69807 13.76927 2.91821 0.035793 -0.057385 -0.059062
5.73006 14.19730 3.98090 -0.012828 0.008003 0.015712
4.89931 13.43949 4.79360 -0.020161 -0.019226 0.025624
4.14177 14.13787 5.74256 0.191411 0.095520 -0.156940
3.08834 13.71051 7.86363 -0.067975 -0.189174 -0.458862
1.84945 13.32218 8.40267 -0.072395 -0.052408 0.133305
1.54259 13.57888 9.74126 -0.315768 -0.303705 -0.469856
2.49606 14.22376 10.52246 -3.698410 -0.114966 3.820991
2.52949 -0.01532 12.00083 -26.239439 -4.323241 35.086100
4.56728 0.65488 11.07201 0.371469 0.232752 -0.381859
3.72340 14.60059 9.97406 0.569881 0.448969 0.359984
4.05908 14.35418 8.65308 -0.133491 0.049131 0.361337
4.22965 0.85440 5.88760 -0.019926 -0.045794 0.041301
5.07414 1.59449 5.05825 0.023427 0.009354 -0.019378
5.88016 0.90440 4.16291 -0.046122 -0.017415 0.039950
4.04391 1.46060 13.38077 -0.041864 0.122384 0.306402
3.08155 2.32560 13.91170 -0.052943 0.147677 0.008064
3.39216 3.15733 14.98597 -0.006136 -0.059280 -0.169759
5.32635 1.42589 13.94171 -0.059296 -0.069857 -0.193089
5.73010 2.34468 -0.02139 0.000790 0.038563 0.039531
4.76818 3.21885 0.50108 0.096809 -0.022223 0.038180
4.36192 4.78614 2.30430 -0.016787 0.019544 0.011145
4.74635 6.09826 2.58849 0.003173 -0.001392 -0.001762
3.95336 6.87997 3.42936 0.003231 0.002545 0.002094
3.22089 4.22932 2.89355 0.004922 -0.005370 -0.004366
2.42816 5.03247 3.72017 0.000122 0.002680 0.002701
2.77735 6.36095 3.98043 0.002656 -0.004055 0.000180
4.18722 5.48975 7.34636 -0.028475 0.022564 -0.009677
6.16769 4.66812 6.44669 -0.003560 0.014464 -0.017689
6.18888 4.44474 7.91424 0.006348 -0.001323 0.005918
7.18922 3.89859 8.69198 0.002341 0.000507 -0.014095
6.93271 3.79430 10.06494 0.029174 -0.006666 0.014142
8.27940 3.64007 12.06486 0.022246 0.018715 0.059145
9.16911 2.78014 12.73449 -0.009217 0.000257 -0.010466
9.65997 3.11174 13.99701 0.003127 -0.001244 0.006488
9.20100 4.28941 14.57782 -0.003641 -0.004026 -0.015655
9.59567 4.97547 0.85859 0.013792 0.003655 0.015685
7.91384 6.23031 14.83245 -0.005028 0.012258 -0.001642
8.29243 5.11441 13.92044 0.002573 0.000826 0.004609
7.83424 4.84145 12.64225 0.000660 -0.007773 -0.012246
5.68755 4.15554 10.61083 -0.004449 -0.009119 0.002241
4.69421 4.71898 9.80326 -0.012579 0.003536 -0.006395
4.97468 4.88772 8.45116 0.001091 0.001020 0.007773
8.50706 6.78048 2.23805 -0.000249 0.001395 -0.001766
8.71780 6.08333 3.43724 0.000340 0.000144 0.000882
8.48207 6.70954 4.65263 -0.001019 0.000845 0.001000
8.03896 8.10350 2.27579 -0.001213 0.000590 -0.001373
7.76342 8.71700 3.50377 0.000982 -0.002446 0.002489
7.98211 8.00951 4.68533 0.002580 -0.002431 -0.009680
8.48382 8.75262 6.90546 0.004868 -0.000822 0.002595
7.97079 8.86115 8.20508 0.001566 -0.000430 -0.002299
8.83820 9.11272 9.26833 0.000659 0.000064 0.003135
9.85753 8.89302 6.67462 -0.000757 -0.001050 -0.001834
10.71366 9.14193 7.75034 -0.001309 -0.001287 -0.000044
10.21227 9.25451 9.04918 0.001516 -0.000496 0.001343
7.67737 12.20295 6.28514 0.038944 -0.016892 -0.043931
8.06017 13.58301 8.14076 0.046877 -0.006809 -0.024578
9.22149 13.69194 7.21567 -0.004239 -0.002572 0.011592
10.38020 14.42573 7.36775 -0.002573 0.008785 0.010485
11.34088 14.32653 6.35053 0.013233 0.009789 -0.000581
13.70055 0.20899 5.88957 0.004508 0.010371 -0.008126
14.41266 1.38070 5.59799 -0.012729 0.002984 0.008157
0.50689 1.37485 4.87741 0.003162 -0.005595 -0.004500
0.89014 0.13834 4.37228 -0.014256 0.011470 0.004405
1.85046 14.46794 3.30568 0.014798 -0.029425 -0.061402
0.77016 12.50477 3.97863 0.037005 0.018638 -0.059570
0.15316 13.65735 4.68623 -0.003366 0.001767 0.003191
14.07981 13.63040 5.41563 -0.000862 -0.000113 0.005297
11.08902 13.57298 5.18823 -0.001878 -0.003604 -0.003205
9.90671 12.83559 5.05902 0.004636 -0.003487 -0.006471
8.98540 12.88315 6.09810 -0.013436 -0.008305 0.006243
2.53959 12.30345 2.22215 0.067322 -0.063165 -0.073622
2.76837 12.82412 0.94389 -0.022503 0.066614 0.036539
3.56150 12.12014 0.04317 0.049602 -0.027999 -0.009270
3.06214 11.05144 2.57489 -0.006502 -0.004644 0.028288
3.84682 10.34344 1.66831 0.017725 -0.025924 0.003778
4.12117 10.89201 0.41539 -0.070751 0.077426 0.073222
5.56852 10.75286 13.63444 -0.035667 -0.028810 0.054616
5.59821 10.24674 12.33514 0.009150 -0.002199 -0.008489
6.27419 10.96686 11.34448 -0.008373 -0.005160 0.001062
6.27762 11.90970 13.97679 0.009252 0.006631 -0.007465
6.94292 12.61267 12.97587 -0.007725 -0.000369 0.011218
6.92543 12.16247 11.65160 -0.005719 0.007897 -0.008406
2.82875 8.29661 10.33235 -0.028046 0.021477 0.023105
1.00545 8.81435 8.99186 -0.006838 0.008906 0.043476
0.87473 9.57527 10.27686 0.009193 -0.018621 -0.027093
-0.09717 10.47686 10.67909 -0.000311 0.007768 -0.006390
0.08321 11.03714 11.94725 -0.011966 0.041840 0.053415
11.81085 10.60756 0.81083 0.004102 0.011036 -0.001103
10.42125 10.98336 0.99240 -0.004768 0.000424 0.003776
10.01553 12.29487 1.14956 0.000560 -0.002685 -0.000818
11.00547 13.29140 1.18374 -0.002964 0.013252 0.001431
10.96967 0.03771 1.47311 0.063586 -0.021768 -0.006202
13.17063 14.19057 1.27849 0.128996 -0.011733 -0.018179
12.37050 12.95575 1.07228 -0.000081 -0.012283 -0.001945
12.80289 11.66590 0.87605 -0.000732 0.002217 0.001552
1.14977 10.72694 12.78773 0.015311 -0.000249 0.050541
2.11444 9.80681 12.35906 -0.020256 0.002951 0.000123
1.96471 9.25383 11.09174 0.012426 -0.010806 -0.011664
12.65326 1.80622 2.13596 -0.003466 -0.011539 -0.004780
11.92242 2.32507 3.21704 0.002521 -0.000452 0.000934
12.35149 3.48152 3.86024 0.000838 0.001615 0.004287
13.78462 2.48652 1.66817 0.009241 -0.008996 -0.014962
14.21258 3.64397 2.31597 -0.006420 -0.001547 0.007344
13.51432 4.12208 3.42627 -0.002920 -0.010151 -0.009810
13.50946 6.42405 4.17306 0.002855 -0.008059 -0.000791
14.15713 7.37183 4.97322 -0.002143 0.001283 0.000476
13.68610 8.68316 4.99563 -0.001654 -0.001942 0.000086
12.37927 6.76056 3.42820 -0.002354 0.001551 0.002717
11.91624 8.07973 3.46959 -0.001299 -0.001675 0.001459
12.57043 9.04474 4.23638 -0.001491 -0.000248 0.003255
2.34538 6.46776 14.23056 -0.010333 0.004263 0.005939
1.48648 5.87785 12.13822 -0.010818 0.003163 0.015951
0.34626 6.23312 13.03324 0.002658 -0.001451 -0.005279
14.03503 6.35318 12.63878 0.000684 -0.000908 -0.001115
13.22458 6.80352 13.68480 0.000732 0.000054 -0.001916
11.58158 8.39329 13.09957 -0.003555 0.007860 -0.000047
10.22089 8.73474 12.99915 -0.000715 -0.000166 -0.002791
9.83325 10.04746 12.72480 0.002471 -0.000420 -0.003222
10.82037 11.00515 12.49955 -0.004537 -0.012493 0.002017
10.72419 12.44145 12.28699 0.051357 0.007912 0.000924
12.95419 11.85347 12.33929 0.085314 0.030915 -0.009764
12.18712 10.64325 12.56205 -0.018985 -0.020378 0.010173
12.59181 9.35428 12.87324 -0.003798 0.013585 -0.007882
13.78425 7.08179 -0.03977 0.001343 -0.000590 -0.001751
0.11272 6.97309 0.32893 0.000783 -0.000896 -0.002520
0.85837 6.52483 14.30418 0.002598 0.000939 -0.002543
12.49985 14.25050 11.88808 0.004172 0.047216 -0.014190
11.90637 0.20260 10.89610 -0.011977 -0.014271 -0.019455
12.21772 1.51578 10.56583 -0.008922 0.008389 -0.021213
13.54070 0.25004 12.69649 0.011054 -0.039545 0.057416
13.84027 1.56722 12.37613 -0.017783 0.041838 -0.014428
13.18604 2.20295 11.31038 -0.000078 -0.081765 0.050381
12.99325 4.16509 9.96157 0.017760 -0.028480 0.042213
13.76992 4.33156 8.81709 -0.010535 0.006940 -0.007582
13.24817 5.06478 7.74887 0.002716 -0.000377 -0.001893
11.71902 4.72503 10.07098 -0.003700 0.003294 -0.009328
11.21029 5.45849 8.99476 0.001582 -0.002623 -0.000013
11.97062 5.62471 7.83358 -0.002644 0.001020 -0.003546
7.40491 0.25079 2.56876 -0.044199 0.017970 0.047874
3.74150 0.68340 12.22432 -2.834829 -1.416304 -1.297488
4.93806 5.29270 6.18987 0.012526 -0.006393 0.006897
8.71178 6.09204 1.00750 -0.001257 -0.001352 0.001666
7.19766 12.67306 7.52703 -0.030003 0.019270 0.021262
1.77398 13.05396 3.15375 -0.029340 0.009276 0.039308
2.19321 8.09301 9.11103 0.014930 -0.020123 -0.029475
12.30368 0.54365 1.58527 -0.058063 0.023345 0.001137
2.62996 6.02880 12.92544 0.002270 -0.003480 -0.008483
12.14735 12.90559 12.18585 -0.028171 -0.012579 -0.001982
4.86019 12.35332 4.72842 -0.000260 -0.007735 -0.014186
1.13250 12.83212 7.74347 0.001916 0.006281 0.020211
0.57038 13.31026 10.15313 0.072994 0.040605 -0.011962
5.09487 -0.01510 8.31758 0.006592 0.005120 0.075726
3.57998 1.35851 6.60310 -0.018689 0.019394 -0.011945
5.10068 2.68095 5.10130 -0.001493 0.002240 0.001077
2.72285 3.91092 0.36041 -0.003302 0.000385 -0.019488
2.08404 2.35968 13.47442 0.074493 -0.103232 0.050417
6.07944 0.75522 13.53267 0.018837 -0.011764 0.027264
6.72918 2.34649 0.41405 -0.005330 -0.010100 -0.012876
4.25784 7.90367 3.65190 -0.001782 0.000836 -0.005953
5.64719 6.50148 2.12867 -0.000845 0.002349 -0.001308
2.95976 3.18537 2.70970 -0.004209 -0.002806 -0.005611
1.52270 4.62496 4.17014 -0.002650 0.000477 -0.003773
2.15269 6.97584 4.62705 -0.001567 0.000700 -0.002250
8.25551 0.28734 1.98320 0.033105 0.002895 -0.017873
8.13926 3.56649 8.27408 0.004138 0.003526 0.000414
9.46187 1.85509 12.23692 0.009832 -0.001782 -0.000515
10.34901 2.45671 14.52929 0.002724 -0.001781 -0.002446
7.16085 5.52639 12.13056 0.000515 0.004796 0.001428
5.49570 3.96558 11.66608 -0.000280 0.011440 0.008179
3.72219 5.00149 10.21158 -0.005920 0.005592 0.002903
8.63381 6.16078 5.57990 0.002623 0.001333 -0.000008
9.02101 5.04087 3.42646 0.003155 0.001414 -0.000930
7.84003 8.63836 1.35011 0.000212 0.000615 -0.000100
7.37174 9.73422 3.54705 -0.000459 -0.003130 -0.003721
8.43259 9.19370 10.27763 0.002191 -0.000112 -0.000644
6.89787 8.73831 8.36307 0.000382 -0.001315 0.000392
10.25872 8.80031 5.66577 0.000932 -0.000988 -0.000793
11.78514 9.23388 7.56028 -0.001003 -0.001659 -0.000559
10.88532 9.43616 9.88795 -0.002033 -0.000682 -0.000499
4.64877 5.64588 5.27345 -0.004082 0.005887 -0.009995
10.62636 0.37756 8.29535 0.004905 -0.000827 0.003190
14.03329 2.32655 5.98311 -0.003309 0.001891 -0.002287
1.03854 2.28638 4.60646 -0.003557 0.001654 -0.005983
13.56774 12.70820 5.68768 -0.003532 -0.003775 -0.004995
11.81855 13.55399 4.38142 -0.001530 -0.000234 -0.004231
9.72032 12.24179 4.16304 0.002919 -0.000614 -0.003341
3.67200 12.46162 14.08477 -0.089963 0.042324 0.017478
2.33415 13.77784 0.65058 0.005084 -0.024325 -0.116052
2.85322 10.63172 3.55751 -0.000493 -0.014216 -0.002222
4.26262 9.36874 1.91797 -0.003931 -0.000755 0.003517
6.28170 10.58305 10.32209 0.004503 -0.005547 -0.003070
5.09212 9.31040 12.09925 -0.001328 0.002210 0.001285
6.37062 12.33586 -0.01487 -0.007690 -0.002876 -0.007871
7.49950 13.51455 13.22862 0.007404 -0.002542 0.001548
7.42767 12.74449 10.88105 0.010453 -0.008734 0.003598
6.32610 12.35425 7.93937 0.028137 -0.027396 0.001071
14.09941 10.70405 9.93707 -0.008185 -0.006742 0.000506
9.69430 10.17071 0.99738 -0.000371 -0.000245 -0.002806
8.95790 12.53447 1.28500 0.004846 -0.002005 -0.004863
13.86131 11.40731 0.81621 0.000667 0.006508 -0.006103
1.23233 11.21786 13.75728 0.004793 0.043472 -0.032799
2.95460 9.54994 13.00470 -0.003269 0.003141 0.002292
11.79829 3.87515 4.71360 0.000476 0.001428 0.000307
11.02209 1.81923 3.56058 0.000428 -0.000133 -0.001901
14.34810 2.09183 0.82552 0.005628 -0.007442 -0.004781
0.07040 4.21031 2.08127 -0.001620 -0.001681 -0.003638
14.21254 9.42091 5.59919 -0.000445 -0.001031 -0.001698
-0.01132 7.12463 5.66532 -0.000853 -0.000395 -0.000210
11.86196 6.01477 2.82423 0.002540 0.000016 -0.000173
11.04183 8.34732 2.87706 0.002018 0.001586 -0.002425
12.21940 10.07763 4.23454 0.000837 -0.000168 -0.003032
2.50486 7.36566 8.43984 -0.011277 0.012878 0.013056
13.63405 6.19054 11.63898 -0.000006 -0.000976 -0.000033
9.47047 7.96753 13.18466 0.001127 0.000961 -0.000124
8.77757 10.32005 12.69877 0.000784 -0.001174 0.000700
13.63994 9.08419 12.96413 0.000766 0.002979 0.000603
13.09780 7.43104 0.72829 -0.000430 0.002138 -0.001830
0.51208 7.18301 1.32213 -0.000223 0.001682 -0.001882
11.71525 2.00915 9.73547 -0.002084 -0.002657 -0.002042
11.07275 14.34952 10.27307 -0.000271 0.001846 -0.002405
14.00163 14.44519 13.44824 0.060774 0.019049 -0.042465
14.59555 2.11545 12.93824 0.010947 -0.046031 -0.008087
13.84873 5.21437 6.85150 -0.002822 0.001257 -0.001260
14.77693 3.91491 8.78749 -0.003655 0.001984 0.002691
11.14427 4.59156 10.98905 0.004810 -0.000879 -0.002077
10.22398 5.91877 9.07192 0.001171 0.001778 -0.001059
11.57888 6.21367 7.00378 0.001630 -0.000819 -0.000549
3.57138 6.03858 12.54076 -0.004974 0.004823 0.003148
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 4 DIRECTION 3 : 0.808 0.245 -1.263
rigid augmentation : 0.000 0.000 -0.628
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.808 0.245 -6.635
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 13/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 16( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788726E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788812E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12290701
-V(xc)+E(xc) XCENC = 0.14006300
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.29277188
---------------------------------------------------
free energy TOTEN = -0.27561589 eV
energy without entropy = -0.27561589
----------------------------------------- Iteration 16( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788726E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788812E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19863E+01 rms(broyden)= 0.19654E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12290701
-V(xc)+E(xc) XCENC = 0.14006300
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24561958
---------------------------------------------------
free energy TOTEN = -0.22846358 eV
energy without entropy = -0.22846358
----------------------------------------- Iteration 16( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483200; 870.000000 electrons
Band energy:-0.788745E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483231; 870.000000 electrons
Band energy:-0.788793E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.94262E+00 rms(broyden)= 0.93981E+00
rms(prec ) = 0.10109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13103915
-V(xc)+E(xc) XCENC = 0.14951229
PAW double counting = 0.03326974 -0.03329362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23816095
---------------------------------------------------
free energy TOTEN = -0.21971169 eV
energy without entropy = -0.21971169
----------------------------------------- Iteration 16( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483232; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483200; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.52328E+00 rms(broyden)= 0.52286E+00
rms(prec ) = 0.54764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
0.7584 2.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13850998
-V(xc)+E(xc) XCENC = 0.15648405
PAW double counting = 0.10287987 -0.10291622
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23160851
---------------------------------------------------
free energy TOTEN = -0.21367079 eV
energy without entropy = -0.21367079
----------------------------------------- Iteration 16( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483235; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483196; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14237E+00 rms(broyden)= 0.14222E+00
rms(prec ) = 0.15384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.3727 1.3335 0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14185765
-V(xc)+E(xc) XCENC = 0.16071620
PAW double counting = 0.18706138 -0.18712077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22905281
---------------------------------------------------
free energy TOTEN = -0.21025365 eV
energy without entropy = -0.21025365
----------------------------------------- Iteration 16( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483263; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483169; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.42327E-01 rms(broyden)= 0.42249E-01
rms(prec ) = 0.50408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.4126 1.5891 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14164580
-V(xc)+E(xc) XCENC = 0.16074114
PAW double counting = 0.21915571 -0.21922291
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22925409
---------------------------------------------------
free energy TOTEN = -0.21022595 eV
energy without entropy = -0.21022595
----------------------------------------- Iteration 16( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483239; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483192; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18261E-01 rms(broyden)= 0.18231E-01
rms(prec ) = 0.23706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.4984 1.9247 1.2620 0.7847 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14151639
-V(xc)+E(xc) XCENC = 0.16051318
PAW double counting = 0.22380661 -0.22387409
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22932709
---------------------------------------------------
free energy TOTEN = -0.21039779 eV
energy without entropy = -0.21039779
----------------------------------------- Iteration 16( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483275; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483156; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10946E-01 rms(broyden)= 0.10921E-01
rms(prec ) = 0.14908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.5369 2.0483 1.3846 0.8370 0.8370 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14146092
-V(xc)+E(xc) XCENC = 0.16039905
PAW double counting = 0.22620009 -0.22626792
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22935815
---------------------------------------------------
free energy TOTEN = -0.21048785 eV
energy without entropy = -0.21048785
----------------------------------------- Iteration 16( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483248; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483183; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.56166E-02 rms(broyden)= 0.55930E-02
rms(prec ) = 0.87729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.5511 2.2432 1.5746 1.1737 0.7935 0.7935 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14145411
-V(xc)+E(xc) XCENC = 0.16038402
PAW double counting = 0.22649573 -0.22656369
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22936273
---------------------------------------------------
free energy TOTEN = -0.21050079 eV
energy without entropy = -0.21050079
----------------------------------------- Iteration 16( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483172; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.30522E-02 rms(broyden)= 0.30459E-02
rms(prec ) = 0.52194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
3.0157 2.4557 1.6633 1.3776 0.9792 0.8100 0.8100 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14146082
-V(xc)+E(xc) XCENC = 0.16038237
PAW double counting = 0.22651543 -0.22658344
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22935590
---------------------------------------------------
free energy TOTEN = -0.21050237 eV
energy without entropy = -0.21050237
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0684 0.00000
2 0.0013 0.00000
3 -0.2318 0.00000
4 0.0007 0.00000
5 0.2991 0.00000
6 -0.0300 0.00000
7 0.0162 0.00000
8 -0.1068 0.00000
9 -0.0164 0.00000
10 4.8827 0.00000
11 0.0121 0.00000
12 0.1549 0.00000
13 0.0538 0.00000
14 0.0220 0.00000
15 0.0551 0.00000
16 -0.0131 0.00000
17 -0.0597 0.00000
18 0.0676 0.00000
19 -0.0226 0.00000
20 -0.0229 0.00000
21 6.0834 0.00000
22 0.0455 0.00000
23 0.1273 0.00000
24 0.0913 0.00000
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k-point 8 : 0.5000 0.5000 0.5000
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565 -0.0357 0.00000
566 -0.0233 0.00000
567 -0.0273 0.00000
568 -0.0004 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 5 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-73.20690-33.87780 9.20928
-33.87738-15.89379 2.21670
9.20995 2.21710 -7.45448
POSITION FORCE-CONSTANT FOR ION 5 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.022147 -0.018734 0.002618
6.91212 12.64202 2.47850 -0.013593 0.023090 0.013135
3.30114 13.37095 6.54526 -0.120548 0.046948 0.289885
1.58211 14.48371 12.77615 0.809065 0.272338 -0.065632
5.66537 1.17627 10.96933 -61.670622 -27.860929 5.995856
5.21834 4.06796 1.48534 -0.036066 -0.155961 -0.136720
3.10052 6.07421 7.38022 -0.081167 0.052099 -0.017271
7.00621 4.35706 5.61532 0.009441 -0.004326 -0.050595
7.95648 3.23705 10.79214 0.099139 0.234266 0.052479
10.46410 4.64492 1.65089 0.030534 -0.000487 0.038207
7.14046 7.15171 14.59836 -0.020369 0.023587 0.008464
7.56563 8.55524 5.89892 -0.003747 -0.001029 0.002687
7.08709 11.41785 5.56091 -0.021820 -0.033983 -0.052583
7.87589 14.15857 9.20561 0.152431 -0.204392 -0.210633
12.55273 0.37948 6.64386 0.068404 0.027075 -0.022594
2.68650 0.52679 2.77040 0.002809 0.005432 -0.013219
0.46815 11.32224 4.06449 0.002011 0.003410 -0.001345
4.82497 10.05974 14.58369 -0.061910 -0.005496 0.096181
3.88877 7.78641 10.68470 -0.042092 0.024403 -0.004136
0.24402 8.81852 8.03446 -0.007938 0.010689 -0.001451
12.14378 9.39982 0.59570 0.004264 0.006967 0.002863
9.96516 0.75406 1.54958 0.024239 -0.013837 0.004677
14.38940 14.31921 1.27489 0.036252 0.003761 -0.009729
14.08625 5.15619 4.15751 0.003361 -0.004684 -0.002850
3.26092 6.85370 0.04397 0.001197 -0.002510 0.009078
1.46944 5.54052 10.95839 -0.009472 0.002448 0.011631
11.87646 7.09844 13.40931 0.014237 -0.005824 0.005531
9.80663 13.22778 12.20053 0.052356 -0.032537 0.007538
14.26176 12.03870 12.26813 0.058571 0.013512 0.004034
13.56389 3.49200 11.05340 0.002335 -0.035307 0.023685
6.94073 1.39539 3.23779 0.039178 0.019385 -0.024695
6.69807 13.76927 2.91821 0.020471 -0.035502 -0.020038
5.73006 14.19730 3.98090 -0.006086 0.005684 0.005869
4.89931 13.43949 4.79360 -0.020418 -0.013564 0.020356
4.14177 14.13787 5.74256 0.132943 0.080124 -0.107960
3.08834 13.71051 7.86363 0.090119 -0.072711 -0.133596
1.84945 13.32218 8.40267 -0.069190 -0.038747 -0.034013
1.54259 13.57888 9.74126 0.136606 0.019165 0.021584
2.49606 14.22376 10.52246 -0.309949 0.139525 0.663490
2.52949 -0.01532 12.00083 -1.700341 -0.920716 -1.150350
4.56728 0.65488 11.07201 53.348711 23.110162 -2.713589
3.72340 14.60059 9.97406 3.247263 2.840345 1.145697
4.05908 14.35418 8.65308 0.146037 -0.104390 -0.443364
4.22965 0.85440 5.88760 -0.019551 -0.031552 0.019615
5.07414 1.59449 5.05825 0.007708 0.011384 -0.009436
5.88016 0.90440 4.16291 -0.032149 -0.012128 0.027657
4.04391 1.46060 13.38077 0.311236 0.370504 0.834777
3.08155 2.32560 13.91170 -0.093293 -0.177428 -0.129307
3.39216 3.15733 14.98597 -0.024795 0.015902 -0.012316
5.32635 1.42589 13.94171 0.169270 -0.154309 0.034967
5.73010 2.34468 -0.02139 -0.089574 -0.091594 -0.076841
4.76818 3.21885 0.50108 0.028612 0.136249 0.083410
4.36192 4.78614 2.30430 -0.062943 0.076323 0.055333
4.74635 6.09826 2.58849 0.002595 -0.007418 -0.012870
3.95336 6.87997 3.42936 -0.011064 -0.002384 -0.006035
3.22089 4.22932 2.89355 0.013058 -0.001468 -0.015161
2.42816 5.03247 3.72017 -0.006369 0.009217 0.003862
2.77735 6.36095 3.98043 0.000825 -0.005500 -0.009938
4.18722 5.48975 7.34636 0.101440 -0.066057 0.097432
6.16769 4.66812 6.44669 0.011914 -0.014294 0.122839
6.18888 4.44474 7.91424 0.021520 0.002797 -0.039125
7.18922 3.89859 8.69198 -0.007568 0.014316 0.011240
6.93271 3.79430 10.06494 0.088040 -0.087123 0.080948
8.27940 3.64007 12.06486 -0.099951 -0.094123 -0.234441
9.16911 2.78014 12.73449 0.042296 -0.016188 0.022934
9.65997 3.11174 13.99701 -0.006233 -0.006162 -0.039032
9.20100 4.28941 14.57782 0.007385 0.019882 0.056897
9.59567 4.97547 0.85859 -0.027149 -0.029787 -0.079756
7.91384 6.23031 14.83245 0.021725 -0.040055 -0.034257
8.29243 5.11441 13.92044 -0.015399 0.016500 -0.006354
7.83424 4.84145 12.64225 -0.006300 0.017409 0.033315
5.68755 4.15554 10.61083 -0.055273 0.011719 0.013350
4.69421 4.71898 9.80326 0.038962 -0.002834 0.030621
4.97468 4.88772 8.45116 -0.050164 0.015621 -0.049069
8.50706 6.78048 2.23805 0.001434 -0.009710 -0.017087
8.71780 6.08333 3.43724 -0.002898 0.004052 0.002575
8.48207 6.70954 4.65263 0.000050 -0.000014 0.004383
8.03896 8.10350 2.27579 -0.000695 0.000993 -0.000348
7.76342 8.71700 3.50377 -0.003038 -0.000125 0.002343
7.98211 8.00951 4.68533 -0.000479 0.000256 0.004290
8.48382 8.75262 6.90546 -0.006860 -0.000052 -0.001282
7.97079 8.86115 8.20508 0.001924 0.001127 0.001444
8.83820 9.11272 9.26833 -0.005646 -0.001097 -0.000692
9.85753 8.89302 6.67462 0.000558 0.000038 -0.001475
10.71366 9.14193 7.75034 -0.003995 0.000669 0.000234
10.21227 9.25451 9.04918 -0.003111 -0.000835 -0.004682
7.67737 12.20295 6.28514 -0.038310 0.041050 0.107392
8.06017 13.58301 8.14076 0.025224 0.204191 0.297546
9.22149 13.69194 7.21567 -0.002317 -0.005963 -0.040778
10.38020 14.42573 7.36775 0.013229 -0.007489 -0.015812
11.34088 14.32653 6.35053 -0.071932 -0.038542 0.005684
13.70055 0.20899 5.88957 -0.052551 0.007611 0.031139
14.41266 1.38070 5.59799 0.006056 0.006391 -0.002746
0.50689 1.37485 4.87741 -0.003568 0.005366 0.000697
0.89014 0.13834 4.37228 0.008403 -0.000643 -0.008179
1.85046 14.46794 3.30568 -0.023265 -0.009421 0.015499
0.77016 12.50477 3.97863 -0.014405 -0.004526 -0.000271
0.15316 13.65735 4.68623 -0.000469 -0.004532 -0.000325
14.07981 13.63040 5.41563 0.005032 -0.012452 -0.001172
11.08902 13.57298 5.18823 0.007079 0.004094 0.000055
9.90671 12.83559 5.05902 0.000779 -0.003417 -0.004186
8.98540 12.88315 6.09810 0.019992 0.012238 0.001572
2.53959 12.30345 2.22215 -0.013470 0.008352 0.010571
2.76837 12.82412 0.94389 0.003686 -0.016399 -0.009307
3.56150 12.12014 0.04317 -0.025819 0.016039 0.016859
3.06214 11.05144 2.57489 0.002041 -0.001553 -0.010222
3.84682 10.34344 1.66831 -0.015727 0.006591 0.009301
4.12117 10.89201 0.41539 0.052883 -0.055838 -0.070326
5.56852 10.75286 13.63444 0.030831 0.021322 -0.075478
5.59821 10.24674 12.33514 -0.038082 -0.009724 0.032238
6.27419 10.96686 11.34448 0.026180 0.034155 0.010616
6.27762 11.90970 13.97679 0.001304 -0.008957 -0.016718
6.94292 12.61267 12.97587 0.028985 -0.004943 0.005518
6.92543 12.16247 11.65160 0.032809 -0.027038 -0.011947
2.82875 8.29661 10.33235 0.057457 -0.040961 0.003866
1.00545 8.81435 8.99186 0.028377 -0.036689 -0.013627
0.87473 9.57527 10.27686 0.002671 0.001577 0.005263
-0.09717 10.47686 10.67909 -0.001587 0.003909 -0.002991
0.08321 11.03714 11.94725 -0.007000 -0.010383 -0.004925
11.81085 10.60756 0.81083 -0.004209 -0.001507 0.001061
10.42125 10.98336 0.99240 -0.000460 -0.000185 -0.000667
10.01553 12.29487 1.14956 0.000264 -0.000903 0.001220
11.00547 13.29140 1.18374 0.001673 -0.002123 0.000081
10.96967 0.03771 1.47311 -0.038316 0.004236 -0.000422
13.17063 14.19057 1.27849 -0.061564 0.003170 0.004546
12.37050 12.95575 1.07228 -0.001593 0.008816 0.001020
12.80289 11.66590 0.87605 -0.000225 -0.002365 0.000282
1.14977 10.72694 12.78773 -0.004323 -0.001093 -0.007321
2.11444 9.80681 12.35906 0.008915 -0.004743 0.002823
1.96471 9.25383 11.09174 -0.010242 0.004193 0.007215
12.65326 1.80622 2.13596 -0.001553 -0.000732 -0.000664
11.92242 2.32507 3.21704 -0.001515 0.001087 -0.001793
12.35149 3.48152 3.86024 -0.001176 0.001139 -0.000925
13.78462 2.48652 1.66817 -0.005055 0.003594 0.006309
14.21258 3.64397 2.31597 -0.000233 -0.000742 -0.001222
13.51432 4.12208 3.42627 -0.002990 0.003689 0.003420
13.50946 6.42405 4.17306 -0.006705 0.010132 -0.000305
14.15713 7.37183 4.97322 0.002081 -0.001161 -0.000518
13.68610 8.68316 4.99563 -0.003912 -0.001276 -0.004225
12.37927 6.76056 3.42820 0.001678 -0.000676 -0.000431
11.91624 8.07973 3.46959 -0.000383 0.000314 -0.001449
12.57043 9.04474 4.23638 0.001572 0.001482 -0.000990
2.34538 6.46776 14.23056 -0.011578 0.003093 -0.015479
1.48648 5.87785 12.13822 -0.007504 0.001228 -0.016558
0.34626 6.23312 13.03324 -0.004253 0.000682 0.000307
14.03503 6.35318 12.63878 0.000317 -0.000748 -0.000168
13.22458 6.80352 13.68480 -0.020968 0.005351 -0.002391
11.58158 8.39329 13.09957 -0.002086 0.001539 -0.005297
10.22089 8.73474 12.99915 0.003363 -0.004258 0.002931
9.83325 10.04746 12.72480 -0.004498 0.006034 -0.000534
10.82037 11.00515 12.49955 0.007278 -0.006231 0.000812
10.72419 12.44145 12.28699 -0.102926 0.029854 -0.005447
12.95419 11.85347 12.33929 -0.101167 -0.015446 0.014065
12.18712 10.64325 12.56205 0.007388 0.018940 -0.004545
12.59181 9.35428 12.87324 0.000188 -0.015304 0.003118
13.78425 7.08179 -0.03977 -0.000465 0.000613 0.004043
0.11272 6.97309 0.32893 -0.003755 0.001236 0.001589
0.85837 6.52483 14.30418 0.000743 0.000378 0.003480
12.49985 14.25050 11.88808 -0.006362 -0.027478 -0.000742
11.90637 0.20260 10.89610 -0.003945 0.003026 0.000135
12.21772 1.51578 10.56583 -0.000229 -0.002984 0.004372
13.54070 0.25004 12.69649 -0.003715 -0.000933 -0.008389
13.84027 1.56722 12.37613 0.014660 -0.010611 -0.002867
13.18604 2.20295 11.31038 -0.010111 0.043877 -0.027082
12.99325 4.16509 9.96157 -0.021199 0.023429 -0.028659
13.76992 4.33156 8.81709 -0.000118 -0.003577 0.002725
13.24817 5.06478 7.74887 -0.001960 0.000329 -0.002748
11.71902 4.72503 10.07098 0.000425 -0.000779 0.007386
11.21029 5.45849 8.99476 -0.003973 0.003958 -0.000042
11.97062 5.62471 7.83358 0.001031 -0.000934 0.002939
7.40491 0.25079 2.56876 -0.020400 0.007118 0.020332
3.74150 0.68340 12.22432 6.151452 2.517980 -4.064427
4.93806 5.29270 6.18987 -0.036769 0.020477 -0.070908
8.71178 6.09204 1.00750 -0.002156 0.026714 0.028793
7.19766 12.67306 7.52703 -0.031800 -0.089726 -0.141747
1.77398 13.05396 3.15375 0.005451 0.004372 -0.007481
2.19321 8.09301 9.11103 -0.032586 0.024176 0.005633
12.30368 0.54365 1.58527 0.028104 -0.003401 -0.001592
2.62996 6.02880 12.92544 0.009842 -0.002904 0.008654
12.14735 12.90559 12.18585 0.043117 0.003731 0.000880
4.86019 12.35332 4.72842 0.007364 -0.004294 -0.000987
1.13250 12.83212 7.74347 -0.009479 0.003208 0.012343
0.57038 13.31026 10.15313 0.031962 0.001511 0.027286
5.09487 -0.01510 8.31758 -0.046214 0.032265 0.127037
3.57998 1.35851 6.60310 -0.000567 0.016928 -0.000646
5.10068 2.68095 5.10130 0.002970 0.002972 0.010966
2.72285 3.91092 0.36041 -0.001657 -0.007418 -0.019741
2.08404 2.35968 13.47442 -0.024737 0.043295 0.012154
6.07944 0.75522 13.53267 -0.089505 0.092603 -0.104721
6.72918 2.34649 0.41405 -0.004973 -0.016623 -0.015073
4.25784 7.90367 3.65190 0.001528 -0.003768 0.000772
5.64719 6.50148 2.12867 0.002320 0.002325 0.001053
2.95976 3.18537 2.70970 -0.003486 -0.001504 0.005746
1.52270 4.62496 4.17014 -0.000813 0.000752 -0.000576
2.15269 6.97584 4.62705 -0.000561 -0.003313 0.002600
8.25551 0.28734 1.98320 0.006325 0.000386 -0.006848
8.13926 3.56649 8.27408 -0.013147 -0.011565 0.006376
9.46187 1.85509 12.23692 -0.040023 0.004033 -0.001831
10.34901 2.45671 14.52929 -0.003135 0.001767 0.000364
7.16085 5.52639 12.13056 -0.002643 -0.008219 -0.005662
5.49570 3.96558 11.66608 0.024747 -0.032556 -0.038718
3.72219 5.00149 10.21158 0.010927 -0.004234 -0.008166
8.63381 6.16078 5.57990 -0.005953 -0.001713 0.000993
9.02101 5.04087 3.42646 -0.001309 0.001506 -0.000823
7.84003 8.63836 1.35011 -0.001579 -0.001743 -0.002509
7.37174 9.73422 3.54705 -0.000067 0.000484 0.002619
8.43259 9.19370 10.27763 -0.003707 0.000832 -0.002118
6.89787 8.73831 8.36307 0.000682 -0.002221 0.000777
10.25872 8.80031 5.66577 -0.003971 0.000133 0.000579
11.78514 9.23388 7.56028 -0.001073 -0.000284 -0.000898
10.88532 9.43616 9.88795 -0.001620 -0.000081 0.000686
4.64877 5.64588 5.27345 0.014967 -0.009002 0.031721
10.62636 0.37756 8.29535 -0.015145 0.001844 0.000777
14.03329 2.32655 5.98311 -0.003364 0.000504 -0.001087
1.03854 2.28638 4.60646 -0.002900 0.001228 -0.000089
13.56774 12.70820 5.68768 -0.007774 0.001290 -0.003608
11.81855 13.55399 4.38142 -0.003741 -0.000888 -0.002952
9.72032 12.24179 4.16304 0.000853 -0.001269 -0.000065
3.67200 12.46162 14.08477 0.024767 -0.022478 0.003583
2.33415 13.77784 0.65058 -0.004636 0.001316 0.023980
2.85322 10.63172 3.55751 -0.002090 0.000661 -0.000662
4.26262 9.36874 1.91797 0.000895 0.002170 -0.003377
6.28170 10.58305 10.32209 0.003001 -0.004473 -0.003357
5.09212 9.31040 12.09925 0.000975 -0.003223 0.004040
6.37062 12.33586 -0.01487 0.001883 -0.002147 0.001254
7.49950 13.51455 13.22862 -0.030065 0.005629 -0.033396
7.42767 12.74449 10.88105 -0.040053 0.042699 0.013651
6.32610 12.35425 7.93937 0.028387 -0.006393 0.007905
14.09941 10.70405 9.93707 -0.010094 -0.006020 0.000757
9.69430 10.17071 0.99738 -0.001465 0.000058 0.000248
8.95790 12.53447 1.28500 0.000924 -0.001125 -0.003429
13.86131 11.40731 0.81621 -0.001188 -0.002290 0.001292
1.23233 11.21786 13.75728 -0.004053 -0.011395 0.010694
2.95460 9.54994 13.00470 0.004783 -0.000622 -0.001031
11.79829 3.87515 4.71360 -0.002635 -0.000004 -0.001267
11.02209 1.81923 3.56058 -0.000478 0.000692 0.000064
14.34810 2.09183 0.82552 -0.005673 0.001232 0.001135
0.07040 4.21031 2.08127 -0.002957 0.002780 0.000602
14.21254 9.42091 5.59919 -0.003263 -0.001412 0.000044
-0.01132 7.12463 5.66532 -0.001723 -0.000921 0.000901
11.86196 6.01477 2.82423 -0.006396 -0.001318 -0.002348
11.04183 8.34732 2.87706 -0.002305 -0.001716 0.001665
12.21940 10.07763 4.23454 -0.003384 -0.001130 0.001049
2.50486 7.36566 8.43984 0.017040 -0.031882 -0.022329
13.63405 6.19054 11.63898 -0.003132 -0.000219 -0.000398
9.47047 7.96753 13.18466 -0.003340 -0.002489 -0.000998
8.77757 10.32005 12.69877 -0.005205 0.004411 -0.002486
13.63994 9.08419 12.96413 -0.002269 -0.002509 0.001295
13.09780 7.43104 0.72829 -0.003089 -0.000959 0.000238
0.51208 7.18301 1.32213 -0.002280 0.000210 0.000630
11.71525 2.00915 9.73547 -0.006977 0.000913 0.004867
11.07275 14.34952 10.27307 -0.010564 0.003952 0.003306
14.00163 14.44519 13.44824 -0.027779 -0.005153 0.017875
14.59555 2.11545 12.93824 -0.011690 0.018999 0.009576
13.84873 5.21437 6.85150 0.000121 -0.000008 -0.000262
14.77693 3.91491 8.78749 0.001895 0.003953 -0.002515
11.14427 4.59156 10.98905 -0.008160 -0.001843 -0.001600
10.22398 5.91877 9.07192 -0.002475 -0.005869 0.000590
11.57888 6.21367 7.00378 -0.003142 -0.000025 0.000029
3.57138 6.03858 12.54076 0.010754 -0.003275 -0.010634
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 5 DIRECTION 1 : -1.257 -0.353 0.230
rigid augmentation : -0.627 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.630 -0.353 0.230
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 14/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 17( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788749E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11942432
-V(xc)+E(xc) XCENC = 0.14724413
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26232755
---------------------------------------------------
free energy TOTEN = -0.23450774 eV
energy without entropy = -0.23450774
----------------------------------------- Iteration 17( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788749E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14964E+01 rms(broyden)= 0.14690E+01
rms(prec ) = 0.15791E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11942432
-V(xc)+E(xc) XCENC = 0.14724413
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24923595
---------------------------------------------------
free energy TOTEN = -0.22141614 eV
energy without entropy = -0.22141614
----------------------------------------- Iteration 17( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483237; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483194; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.72440E+00 rms(broyden)= 0.72217E+00
rms(prec ) = 0.77042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
1.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12965257
-V(xc)+E(xc) XCENC = 0.15886425
PAW double counting = 0.00759386 -0.00759886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24019140
---------------------------------------------------
free energy TOTEN = -0.21098472 eV
energy without entropy = -0.21098472
----------------------------------------- Iteration 17( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483279; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483153; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.27591E+00 rms(broyden)= 0.27553E+00
rms(prec ) = 0.29087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
0.8012 2.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13749761
-V(xc)+E(xc) XCENC = 0.16749317
PAW double counting = 0.02947606 -0.02948575
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23365011
---------------------------------------------------
free energy TOTEN = -0.20366424 eV
energy without entropy = -0.20366424
----------------------------------------- Iteration 17( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483274; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483157; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.99568E-01 rms(broyden)= 0.99491E-01
rms(prec ) = 0.10689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.3735 1.5909 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13904829
-V(xc)+E(xc) XCENC = 0.16947807
PAW double counting = 0.04253057 -0.04254448
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23244896
---------------------------------------------------
free energy TOTEN = -0.20203310 eV
energy without entropy = -0.20203310
----------------------------------------- Iteration 17( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483301; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483130; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.22941E-01 rms(broyden)= 0.22896E-01
rms(prec ) = 0.28658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.4509 1.6578 0.8368 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13860105
-V(xc)+E(xc) XCENC = 0.16900767
PAW double counting = 0.05062982 -0.05064588
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23280022
---------------------------------------------------
free energy TOTEN = -0.20240965 eV
energy without entropy = -0.20240965
----------------------------------------- Iteration 17( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483275; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483156; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11177E-01 rms(broyden)= 0.11151E-01
rms(prec ) = 0.15414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.5277 1.7780 1.3335 0.7651 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13855859
-V(xc)+E(xc) XCENC = 0.16891143
PAW double counting = 0.05141130 -0.05142742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23282249
---------------------------------------------------
free energy TOTEN = -0.20248576 eV
energy without entropy = -0.20248576
----------------------------------------- Iteration 17( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483124; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.69516E-02 rms(broyden)= 0.69290E-02
rms(prec ) = 0.10536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.5704 1.8925 1.4237 0.8608 0.8608 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13852271
-V(xc)+E(xc) XCENC = 0.16884186
PAW double counting = 0.05175288 -0.05176905
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23284513
---------------------------------------------------
free energy TOTEN = -0.20254216 eV
energy without entropy = -0.20254216
----------------------------------------- Iteration 17( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483291; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483140; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.33662E-02 rms(broyden)= 0.33524E-02
rms(prec ) = 0.64105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.5754 2.0487 1.4368 1.4368 0.8027 0.8027 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13851270
-V(xc)+E(xc) XCENC = 0.16882163
PAW double counting = 0.05182211 -0.05183833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23285140
---------------------------------------------------
free energy TOTEN = -0.20255869 eV
energy without entropy = -0.20255869
----------------------------------------- Iteration 17( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483297; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483134; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19898E-02 rms(broyden)= 0.19878E-02
rms(prec ) = 0.39058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
3.1914 2.5224 1.7494 1.1549 1.1549 0.7995 0.7995 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13852135
-V(xc)+E(xc) XCENC = 0.16881907
PAW double counting = 0.05180261 -0.05181880
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23284201
---------------------------------------------------
free energy TOTEN = -0.20256047 eV
energy without entropy = -0.20256047
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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549 -0.0192 0.00000
550 -0.0845 0.00000
551 0.0246 0.00000
552 0.0117 0.00000
553 0.0430 0.00000
554 -0.0221 0.00000
555 -0.0034 0.00000
556 -0.0401 0.00000
557 -0.0081 0.00000
558 -0.0120 0.00000
559 -0.0242 0.00000
560 -0.0181 0.00000
561 0.0091 0.00000
562 0.0063 0.00000
563 0.0022 0.00000
564 -0.0357 0.00000
565 -0.0402 0.00000
566 -0.0174 0.00000
567 -0.0156 0.00000
568 -0.0021 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 5 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
-34.60717-16.46390 1.21892
-16.46355 -7.56885 -0.79826
1.21887 -0.79873 -3.11859
POSITION FORCE-CONSTANT FOR ION 5 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.016040 -0.027844 0.005055
6.91212 12.64202 2.47850 -0.005571 0.001983 0.003911
3.30114 13.37095 6.54526 -0.063220 0.007742 0.192580
1.58211 14.48371 12.77615 0.078049 0.165288 -0.080705
5.66537 1.17627 10.96933 -27.866531 -16.472616 1.049321
5.21834 4.06796 1.48534 -0.004345 -0.067653 -0.054976
3.10052 6.07421 7.38022 -0.079922 0.056519 -0.018934
7.00621 4.35706 5.61532 0.021805 -0.007611 -0.066913
7.95648 3.23705 10.79214 0.068158 0.090204 0.091004
10.46410 4.64492 1.65089 0.023192 -0.001026 0.030573
7.14046 7.15171 14.59836 -0.011356 0.020149 0.005873
7.56563 8.55524 5.89892 -0.000743 0.002694 0.012252
7.08709 11.41785 5.56091 -0.003984 0.001950 0.000475
7.87589 14.15857 9.20561 -0.043440 0.013847 0.034371
12.55273 0.37948 6.64386 0.011765 -0.000074 -0.007016
2.68650 0.52679 2.77040 -0.003237 -0.006193 0.001604
0.46815 11.32224 4.06449 0.001296 0.003813 0.000723
4.82497 10.05974 14.58369 -0.000938 0.009748 -0.002473
3.88877 7.78641 10.68470 -0.027111 0.029878 -0.002887
0.24402 8.81852 8.03446 -0.009110 0.009265 -0.003202
12.14378 9.39982 0.59570 0.000025 0.010511 0.001228
9.96516 0.75406 1.54958 0.010934 -0.010824 0.002139
14.38940 14.31921 1.27489 0.014121 -0.002356 -0.002949
14.08625 5.15619 4.15751 -0.000497 -0.001590 -0.002436
3.26092 6.85370 0.04397 0.003762 0.004276 0.012563
1.46944 5.54052 10.95839 -0.015018 0.010166 0.015334
11.87646 7.09844 13.40931 -0.004365 0.011987 -0.000890
9.80663 13.22778 12.20053 -0.000348 0.003852 -0.000079
14.26176 12.03870 12.26813 0.027279 0.007894 0.002695
13.56389 3.49200 11.05340 -0.001236 -0.028209 0.015534
6.94073 1.39539 3.23779 0.028315 0.042110 -0.017440
6.69807 13.76927 2.91821 0.014858 -0.003780 -0.012778
5.73006 14.19730 3.98090 -0.000843 0.002043 0.003196
4.89931 13.43949 4.79360 -0.010675 -0.011809 0.014388
4.14177 14.13787 5.74256 0.085313 0.059695 -0.073340
3.08834 13.71051 7.86363 -0.006158 0.053945 -0.177577
1.84945 13.32218 8.40267 0.002748 -0.045049 -0.011964
1.54259 13.57888 9.74126 0.116133 0.123120 -0.049107
2.49606 14.22376 10.52246 -0.052068 0.021164 0.567845
2.52949 -0.01532 12.00083 -0.302238 -0.756692 0.033058
4.56728 0.65488 11.07201 22.696901 17.420517 -0.218223
3.72340 14.60059 9.97406 3.226483 0.200981 0.585868
4.05908 14.35418 8.65308 0.042201 -0.018935 -0.273502
4.22965 0.85440 5.88760 -0.013325 -0.023526 0.021504
5.07414 1.59449 5.05825 0.010925 0.016749 -0.008751
5.88016 0.90440 4.16291 -0.024046 -0.007551 0.021280
4.04391 1.46060 13.38077 0.076923 0.193838 0.166195
3.08155 2.32560 13.91170 -0.006632 -0.133384 -0.104226
3.39216 3.15733 14.98597 0.022154 0.019927 0.035504
5.32635 1.42589 13.94171 -0.054190 0.042245 0.048373
5.73010 2.34468 -0.02139 -0.000914 -0.137864 -0.076567
4.76818 3.21885 0.50108 -0.057112 0.080105 0.023972
4.36192 4.78614 2.30430 -0.024269 0.031295 0.021583
4.74635 6.09826 2.58849 0.000186 -0.002576 -0.003787
3.95336 6.87997 3.42936 -0.008007 -0.005847 -0.005034
3.22089 4.22932 2.89355 0.005817 0.001437 -0.003348
2.42816 5.03247 3.72017 0.000672 0.005120 0.001002
2.77735 6.36095 3.98043 0.000109 -0.000749 -0.006187
4.18722 5.48975 7.34636 0.114758 -0.078631 0.102664
6.16769 4.66812 6.44669 0.002721 -0.016378 0.175465
6.18888 4.44474 7.91424 -0.007929 0.019878 -0.088647
7.18922 3.89859 8.69198 0.004968 -0.004732 0.088149
6.93271 3.79430 10.06494 0.009514 0.141493 -0.068716
8.27940 3.64007 12.06486 -0.081953 -0.060738 -0.203374
9.16911 2.78014 12.73449 0.022476 0.003083 0.033440
9.65997 3.11174 13.99701 -0.001566 -0.010001 -0.021187
9.20100 4.28941 14.57782 0.011331 0.014495 0.047561
9.59567 4.97547 0.85859 -0.018727 -0.030233 -0.063874
7.91384 6.23031 14.83245 0.015718 -0.034296 -0.023236
8.29243 5.11441 13.92044 -0.011880 0.001946 -0.016173
7.83424 4.84145 12.64225 -0.002019 0.027728 0.030681
5.68755 4.15554 10.61083 -0.012354 0.221555 0.044412
4.69421 4.71898 9.80326 0.084671 0.021108 0.041622
4.97468 4.88772 8.45116 -0.034407 -0.005243 -0.045549
8.50706 6.78048 2.23805 0.001970 -0.010391 -0.012949
8.71780 6.08333 3.43724 -0.001981 0.004342 0.002818
8.48207 6.70954 4.65263 0.001473 -0.000815 0.008048
8.03896 8.10350 2.27579 0.001504 -0.000358 0.001208
7.76342 8.71700 3.50377 0.000246 -0.003130 0.003930
7.98211 8.00951 4.68533 0.004201 -0.008916 -0.006462
8.48382 8.75262 6.90546 -0.009019 -0.005000 -0.007934
7.97079 8.86115 8.20508 -0.001735 0.003579 0.003212
8.83820 9.11272 9.26833 -0.002605 0.000616 -0.004157
9.85753 8.89302 6.67462 0.002545 -0.000343 0.000432
10.71366 9.14193 7.75034 -0.001290 -0.000334 -0.000463
10.21227 9.25451 9.04918 0.000391 0.000220 0.000315
7.67737 12.20295 6.28514 0.005895 -0.011509 -0.015603
8.06017 13.58301 8.14076 0.005933 0.007298 0.004362
9.22149 13.69194 7.21567 -0.001232 -0.001506 0.008348
10.38020 14.42573 7.36775 0.004156 0.001752 0.003508
11.34088 14.32653 6.35053 -0.013527 -0.007621 0.001000
13.70055 0.20899 5.88957 -0.013774 0.003174 0.007382
14.41266 1.38070 5.59799 0.000246 0.003168 0.000541
0.50689 1.37485 4.87741 0.000591 0.004245 -0.000287
0.89014 0.13834 4.37228 0.001987 -0.001394 -0.001336
1.85046 14.46794 3.30568 -0.003201 0.003413 -0.000924
0.77016 12.50477 3.97863 -0.006521 -0.007988 -0.001876
0.15316 13.65735 4.68623 0.003514 -0.004156 -0.001658
14.07981 13.63040 5.41563 0.000042 -0.006351 0.003280
11.08902 13.57298 5.18823 0.000583 -0.000234 0.001476
9.90671 12.83559 5.05902 0.000299 -0.002569 -0.001977
8.98540 12.88315 6.09810 -0.002058 -0.000938 0.004693
2.53959 12.30345 2.22215 -0.004176 0.001289 0.003027
2.76837 12.82412 0.94389 -0.001231 -0.002741 -0.001665
3.56150 12.12014 0.04317 -0.005938 -0.000848 0.006973
3.06214 11.05144 2.57489 0.000951 -0.000512 -0.003405
3.84682 10.34344 1.66831 -0.001016 -0.002155 0.001722
4.12117 10.89201 0.41539 0.007526 -0.009272 -0.004964
5.56852 10.75286 13.63444 -0.002247 -0.002684 0.009556
5.59821 10.24674 12.33514 -0.000710 -0.004372 -0.006804
6.27419 10.96686 11.34448 -0.010506 -0.008868 -0.002348
6.27762 11.90970 13.97679 -0.002095 -0.001015 0.003504
6.94292 12.61267 12.97587 -0.002173 0.013730 0.006044
6.92543 12.16247 11.65160 -0.012062 0.015971 -0.004935
2.82875 8.29661 10.33235 0.045386 -0.040947 -0.000840
1.00545 8.81435 8.99186 0.032877 -0.036103 -0.006645
0.87473 9.57527 10.27686 0.002119 0.001393 0.004099
-0.09717 10.47686 10.67909 0.001240 0.002243 0.000151
0.08321 11.03714 11.94725 -0.004408 -0.004339 -0.000577
11.81085 10.60756 0.81083 0.001205 -0.007572 -0.000171
10.42125 10.98336 0.99240 -0.002800 -0.003282 -0.000628
10.01553 12.29487 1.14956 0.003769 -0.001222 0.000534
11.00547 13.29140 1.18374 0.000995 -0.004456 -0.000281
10.96967 0.03771 1.47311 -0.012063 0.009513 -0.000302
13.17063 14.19057 1.27849 -0.026738 0.005214 0.002065
12.37050 12.95575 1.07228 0.000811 -0.000198 -0.000148
12.80289 11.66590 0.87605 0.000790 -0.000167 0.000952
1.14977 10.72694 12.78773 -0.000499 -0.000427 -0.000903
2.11444 9.80681 12.35906 0.001048 -0.002336 -0.001983
1.96471 9.25383 11.09174 -0.007246 0.002542 0.005441
12.65326 1.80622 2.13596 0.000946 0.004516 0.001308
11.92242 2.32507 3.21704 0.000710 -0.001088 -0.001217
12.35149 3.48152 3.86024 -0.001430 0.000143 0.001701
13.78462 2.48652 1.66817 -0.002065 0.000095 0.003139
14.21258 3.64397 2.31597 0.001663 -0.000894 -0.000998
13.51432 4.12208 3.42627 0.000202 0.003268 0.003191
13.50946 6.42405 4.17306 -0.002591 0.003939 0.000771
14.15713 7.37183 4.97322 0.003637 -0.001094 0.002281
13.68610 8.68316 4.99563 -0.001688 -0.002847 -0.001707
12.37927 6.76056 3.42820 0.000692 -0.000830 0.000054
11.91624 8.07973 3.46959 -0.000463 -0.001058 -0.000757
12.57043 9.04474 4.23638 0.001645 -0.001462 0.000259
2.34538 6.46776 14.23056 0.002123 -0.010626 -0.029180
1.48648 5.87785 12.13822 0.010788 -0.012836 -0.027852
0.34626 6.23312 13.03324 -0.004708 0.000542 0.005683
14.03503 6.35318 12.63878 0.001099 -0.000206 0.001784
13.22458 6.80352 13.68480 0.001402 -0.002030 0.001997
11.58158 8.39329 13.09957 0.003524 -0.020025 0.003874
10.22089 8.73474 12.99915 -0.008081 -0.001769 0.001840
9.83325 10.04746 12.72480 0.003821 -0.005971 0.001954
10.82037 11.00515 12.49955 0.001151 0.011868 -0.001711
10.72419 12.44145 12.28699 -0.006777 -0.016938 0.002676
12.95419 11.85347 12.33929 -0.046770 -0.015792 0.010161
12.18712 10.64325 12.56205 0.009104 0.006627 -0.000751
12.59181 9.35428 12.87324 0.003358 -0.000703 0.002106
13.78425 7.08179 -0.03977 -0.001295 -0.000442 0.002024
0.11272 6.97309 0.32893 -0.001717 -0.000355 -0.000317
0.85837 6.52483 14.30418 -0.003492 -0.000638 0.003041
12.49985 14.25050 11.88808 -0.002271 -0.012154 0.002425
11.90637 0.20260 10.89610 0.001541 0.005707 -0.000070
12.21772 1.51578 10.56583 -0.001999 -0.005583 -0.001739
13.54070 0.25004 12.69649 -0.002003 0.001239 -0.001934
13.84027 1.56722 12.37613 0.005054 -0.007318 0.001671
13.18604 2.20295 11.31038 0.001246 0.032622 -0.011212
12.99325 4.16509 9.96157 -0.013331 0.014710 -0.018627
13.76992 4.33156 8.81709 0.003329 -0.004709 0.002123
13.24817 5.06478 7.74887 -0.001208 -0.000623 -0.000925
11.71902 4.72503 10.07098 0.000274 -0.001215 0.005866
11.21029 5.45849 8.99476 -0.005171 0.004594 0.000921
11.97062 5.62471 7.83358 0.001346 -0.001635 0.004432
7.40491 0.25079 2.56876 -0.013745 -0.010861 0.013740
3.74150 0.68340 12.22432 2.090074 -0.941293 -1.658407
4.93806 5.29270 6.18987 -0.041863 0.026590 -0.089011
8.71178 6.09204 1.00750 -0.003446 0.021903 0.020396
7.19766 12.67306 7.52703 -0.008491 0.008741 -0.000272
1.77398 13.05396 3.15375 0.002156 -0.001557 -0.002515
2.19321 8.09301 9.11103 -0.027681 0.022590 0.005888
12.30368 0.54365 1.58527 0.009760 -0.008794 -0.001089
2.62996 6.02880 12.92544 0.001624 0.009806 0.014809
12.14735 12.90559 12.18585 0.007079 0.002798 0.000400
4.86019 12.35332 4.72842 0.002855 -0.003567 -0.001746
1.13250 12.83212 7.74347 0.001867 -0.005483 0.006203
0.57038 13.31026 10.15313 0.020879 0.055045 0.020861
5.09487 -0.01510 8.31758 -0.019330 -0.038041 0.042176
3.57998 1.35851 6.60310 0.001034 0.014388 0.000504
5.10068 2.68095 5.10130 0.004513 0.003148 0.010369
2.72285 3.91092 0.36041 0.000957 -0.006867 -0.007072
2.08404 2.35968 13.47442 -0.004472 0.023024 0.002787
6.07944 0.75522 13.53267 0.002182 0.023233 -0.042846
6.72918 2.34649 0.41405 -0.001015 -0.005519 -0.006429
4.25784 7.90367 3.65190 0.001950 -0.003520 0.002561
5.64719 6.50148 2.12867 0.001490 -0.001144 0.000970
2.95976 3.18537 2.70970 -0.000407 0.000946 0.001054
1.52270 4.62496 4.17014 0.001455 0.000211 0.001551
2.15269 6.97584 4.62705 0.002013 -0.003990 0.003306
8.25551 0.28734 1.98320 0.005612 0.001158 -0.002849
8.13926 3.56649 8.27408 -0.006169 -0.007022 -0.002224
9.46187 1.85509 12.23692 -0.007310 0.004004 -0.000850
10.34901 2.45671 14.52929 -0.000034 0.001504 0.001839
7.16085 5.52639 12.13056 -0.003024 -0.016853 -0.008479
5.49570 3.96558 11.66608 0.023646 -0.017508 -0.106108
3.72219 5.00149 10.21158 0.018441 -0.011141 -0.005379
8.63381 6.16078 5.57990 -0.006789 -0.004356 0.001021
9.02101 5.04087 3.42646 -0.001021 0.000764 0.000777
7.84003 8.63836 1.35011 -0.000010 -0.003803 -0.000626
7.37174 9.73422 3.54705 0.000252 -0.002708 0.000231
8.43259 9.19370 10.27763 0.000671 -0.005056 0.000215
6.89787 8.73831 8.36307 0.001560 -0.008400 0.000146
10.25872 8.80031 5.66577 -0.001361 -0.002492 0.000702
11.78514 9.23388 7.56028 0.000420 -0.002056 0.000365
10.88532 9.43616 9.88795 0.000466 -0.002109 0.001037
4.64877 5.64588 5.27345 0.015601 -0.010995 0.031934
10.62636 0.37756 8.29535 -0.003785 0.001762 -0.000760
14.03329 2.32655 5.98311 -0.000416 0.000578 0.000168
1.03854 2.28638 4.60646 -0.000579 0.000725 0.000931
13.56774 12.70820 5.68768 -0.002922 -0.002253 -0.001730
11.81855 13.55399 4.38142 -0.001215 -0.001072 -0.001136
9.72032 12.24179 4.16304 0.000340 -0.001945 0.000926
3.67200 12.46162 14.08477 0.005868 -0.005842 0.002041
2.33415 13.77784 0.65058 -0.000154 0.000495 0.008677
2.85322 10.63172 3.55751 -0.000269 -0.002604 -0.000226
4.26262 9.36874 1.91797 0.000224 -0.001555 0.000113
6.28170 10.58305 10.32209 0.002592 -0.004756 0.000970
5.09212 9.31040 12.09925 0.002025 -0.005704 -0.001113
6.37062 12.33586 -0.01487 0.001919 -0.001151 0.001072
7.49950 13.51455 13.22862 0.004076 0.000271 0.001420
7.42767 12.74449 10.88105 0.010680 -0.002191 -0.001863
6.32610 12.35425 7.93937 0.014794 -0.012780 -0.003427
14.09941 10.70405 9.93707 -0.006100 -0.005160 0.000985
9.69430 10.17071 0.99738 0.000387 -0.002001 0.001655
8.95790 12.53447 1.28500 0.001582 -0.001124 0.000381
13.86131 11.40731 0.81621 -0.000200 -0.002024 0.000931
1.23233 11.21786 13.75728 -0.002591 -0.005688 0.005099
2.95460 9.54994 13.00470 -0.000586 -0.004213 0.000407
11.79829 3.87515 4.71360 -0.001502 -0.000313 -0.000140
11.02209 1.81923 3.56058 -0.000694 0.000887 0.000301
14.34810 2.09183 0.82552 -0.001472 0.000526 0.000587
0.07040 4.21031 2.08127 -0.000354 0.000300 0.000616
14.21254 9.42091 5.59919 -0.000597 -0.002218 0.001133
-0.01132 7.12463 5.66532 0.000346 -0.001562 0.000955
11.86196 6.01477 2.82423 -0.003916 -0.001730 -0.001487
11.04183 8.34732 2.87706 -0.001334 -0.002651 0.001559
12.21940 10.07763 4.23454 -0.001225 -0.000796 0.000802
2.50486 7.36566 8.43984 0.021102 -0.040265 -0.024932
13.63405 6.19054 11.63898 -0.000504 -0.001691 -0.000269
9.47047 7.96753 13.18466 -0.000846 -0.003681 -0.000019
8.77757 10.32005 12.69877 0.002424 -0.003596 0.000980
13.63994 9.08419 12.96413 -0.000432 -0.003466 0.001269
13.09780 7.43104 0.72829 -0.000097 -0.003047 0.000287
0.51208 7.18301 1.32213 -0.000038 -0.001461 0.001314
11.71525 2.00915 9.73547 -0.002873 0.002167 0.003781
11.07275 14.34952 10.27307 -0.001528 0.000180 0.002384
14.00163 14.44519 13.44824 -0.010069 -0.002106 0.006180
14.59555 2.11545 12.93824 -0.004029 0.006486 0.003491
13.84873 5.21437 6.85150 0.001876 -0.000917 0.001173
14.77693 3.91491 8.78749 0.003462 0.002947 -0.000060
11.14427 4.59156 10.98905 -0.005178 -0.001768 -0.000743
10.22398 5.91877 9.07192 -0.001962 -0.007872 0.000852
11.57888 6.21367 7.00378 -0.001529 -0.001540 0.000465
3.57138 6.03858 12.54076 0.011918 -0.018289 -0.009583
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 5 DIRECTION 2 : -0.460 -0.711 0.056
rigid augmentation : -0.000 -0.627 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.460 -6.085 0.056
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 15/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 18( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11783691
-V(xc)+E(xc) XCENC = 0.14219991
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26626878
---------------------------------------------------
free energy TOTEN = -0.24190578 eV
energy without entropy = -0.24190578
----------------------------------------- Iteration 18( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10721E+01 rms(broyden)= 0.10241E+01
rms(prec ) = 0.10983E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11783691
-V(xc)+E(xc) XCENC = 0.14219991
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25821101
---------------------------------------------------
free energy TOTEN = -0.23384801 eV
energy without entropy = -0.23384801
----------------------------------------- Iteration 18( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483186; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483245; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.58699E+00 rms(broyden)= 0.58363E+00
rms(prec ) = 0.61952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9908
1.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12415113
-V(xc)+E(xc) XCENC = 0.15053086
PAW double counting = 0.00041394 -0.00041676
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25320290
---------------------------------------------------
free energy TOTEN = -0.22682598 eV
energy without entropy = -0.22682598
----------------------------------------- Iteration 18( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483157; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483275; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15442E+00 rms(broyden)= 0.15390E+00
rms(prec ) = 0.16506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
0.8728 2.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13032595
-V(xc)+E(xc) XCENC = 0.15919829
PAW double counting = 0.00188714 -0.00189792
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24868928
---------------------------------------------------
free energy TOTEN = -0.21982772 eV
energy without entropy = -0.21982772
----------------------------------------- Iteration 18( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483153; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483278; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.51756E-01 rms(broyden)= 0.51651E-01
rms(prec ) = 0.57589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
2.4305 1.4843 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13115978
-V(xc)+E(xc) XCENC = 0.16068604
PAW double counting = 0.00240873 -0.00242216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24817005
---------------------------------------------------
free energy TOTEN = -0.21865722 eV
energy without entropy = -0.21865722
----------------------------------------- Iteration 18( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483154; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483277; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15571E-01 rms(broyden)= 0.15554E-01
rms(prec ) = 0.19309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.5252 1.8288 1.0836 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13089150
-V(xc)+E(xc) XCENC = 0.16049104
PAW double counting = 0.00255489 -0.00256871
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24841223
---------------------------------------------------
free energy TOTEN = -0.21882651 eV
energy without entropy = -0.21882651
----------------------------------------- Iteration 18( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483154; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483277; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.57099E-02 rms(broyden)= 0.57025E-02
rms(prec ) = 0.87934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.5354 1.9401 1.3398 0.7806 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13078026
-V(xc)+E(xc) XCENC = 0.16036844
PAW double counting = 0.00259243 -0.00260623
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24850304
---------------------------------------------------
free energy TOTEN = -0.21892867 eV
energy without entropy = -0.21892867
----------------------------------------- Iteration 18( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483156; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483276; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.30198E-02 rms(broyden)= 0.30178E-02
rms(prec ) = 0.53214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.5095 2.3403 1.6427 1.1041 0.8006 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13076864
-V(xc)+E(xc) XCENC = 0.16033481
PAW double counting = 0.00258936 -0.00260307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24850799
---------------------------------------------------
free energy TOTEN = -0.21895552 eV
energy without entropy = -0.21895552
----------------------------------------- Iteration 18( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483155; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483276; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14696E-02 rms(broyden)= 0.14681E-02
rms(prec ) = 0.28458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
2.9921 2.5164 1.7659 1.3489 1.0965 0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13077354
-V(xc)+E(xc) XCENC = 0.16031992
PAW double counting = 0.00258630 -0.00259994
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24849964
---------------------------------------------------
free energy TOTEN = -0.21896690 eV
energy without entropy = -0.21896690
----------------------------------------- Iteration 18( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483158; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483273; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.93845E-03 rms(broyden)= 0.93525E-03
rms(prec ) = 0.13976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
3.3562 2.5391 1.8559 1.4584 1.0837 0.8151 0.7955 0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13078637
-V(xc)+E(xc) XCENC = 0.16032191
PAW double counting = 0.00258663 -0.00260026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24848680
---------------------------------------------------
free energy TOTEN = -0.21896489 eV
energy without entropy = -0.21896489
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -0.1290 0.00000
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256 0.0103 0.00000
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262 -0.0262 0.00000
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274 0.0280 0.00000
275 -0.0051 0.00000
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280 0.0047 0.00000
281 0.0018 0.00000
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286 0.0028 0.00000
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290 -0.0057 0.00000
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292 -0.0176 0.00000
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295 0.0539 0.00000
296 -0.0018 0.00000
297 0.0229 0.00000
298 0.0148 0.00000
299 -0.0160 0.00000
300 0.0217 0.00000
301 0.0123 0.00000
302 0.0165 0.00000
303 0.0359 0.00000
304 0.0077 0.00000
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306 0.0064 0.00000
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308 -0.0007 0.00000
309 0.0200 0.00000
310 0.0181 0.00000
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315 0.0089 0.00000
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335 0.0645 0.00000
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470 0.0053 0.00000
471 0.0174 0.00000
472 0.0179 0.00000
473 0.0610 0.00000
474 -0.0124 0.00000
475 -0.0072 0.00000
476 0.0510 0.00000
477 0.0100 0.00000
478 -0.0127 0.00000
479 0.0570 0.00000
480 -0.0249 0.00000
481 -0.0193 0.00000
482 -0.0050 0.00000
483 -0.0115 0.00000
484 0.0037 0.00000
485 -0.0181 0.00000
486 0.0128 0.00000
487 0.0022 0.00000
488 -0.0075 0.00000
489 0.0026 0.00000
490 0.0023 0.00000
491 0.0081 0.00000
492 0.0006 0.00000
493 0.0193 0.00000
494 -0.0127 0.00000
495 0.0007 0.00000
496 -0.0350 0.00000
497 0.0066 0.00000
498 -0.0006 0.00000
499 -0.0045 0.00000
500 0.0119 0.00000
501 -0.0164 0.00000
502 -0.0160 0.00000
503 -0.0022 0.00000
504 -0.0291 0.00000
505 0.0050 0.00000
506 -0.0382 0.00000
507 0.0323 0.00000
508 -0.0045 0.00000
509 -0.0437 0.00000
510 0.0103 0.00000
511 0.0043 0.00000
512 0.0041 0.00000
513 0.0025 0.00000
514 -0.0190 0.00000
515 0.0080 0.00000
516 -0.0025 0.00000
517 0.0080 0.00000
518 -0.0018 0.00000
519 -0.0122 0.00000
520 -0.0114 0.00000
521 -0.0227 0.00000
522 -0.0131 0.00000
523 0.0171 0.00000
524 0.0291 0.00000
525 -0.0653 0.00000
526 0.0080 0.00000
527 0.0203 0.00000
528 0.0182 0.00000
529 -0.0131 0.00000
530 0.0109 0.00000
531 -0.0324 0.00000
532 0.0164 0.00000
533 0.0030 0.00000
534 -0.0073 0.00000
535 -0.0085 0.00000
536 0.0534 0.00000
537 -0.0089 0.00000
538 -0.0091 0.00000
539 0.0038 0.00000
540 0.0135 0.00000
541 -0.0022 0.00000
542 0.0195 0.00000
543 -0.0235 0.00000
544 -0.0007 0.00000
545 -0.0062 0.00000
546 0.0332 0.00000
547 -0.0080 0.00000
548 0.0277 0.00000
549 0.0169 0.00000
550 0.0417 0.00000
551 0.0099 0.00000
552 -0.0065 0.00000
553 -0.0227 0.00000
554 0.0041 0.00000
555 -0.0140 0.00000
556 -0.0017 0.00000
557 0.0079 0.00000
558 -0.0005 0.00000
559 0.0143 0.00000
560 0.0045 0.00000
561 -0.0028 0.00000
562 0.0017 0.00000
563 0.0136 0.00000
564 0.0095 0.00000
565 0.0270 0.00000
566 0.0147 0.00000
567 0.0023 0.00000
568 -0.0049 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 5 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
7.55483 0.69415 -9.32103
0.69371 -1.30974 -3.46239
-9.32104 -3.46280 4.75346
POSITION FORCE-CONSTANT FOR ION 5 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.010212 -0.022661 0.026088
6.91212 12.64202 2.47850 -0.006944 0.003990 0.016446
3.30114 13.37095 6.54526 -0.033417 -0.013338 0.076786
1.58211 14.48371 12.77615 -0.630915 -0.412958 0.009706
5.66537 1.17627 10.96933 6.003834 1.056252 -7.939694
5.21834 4.06796 1.48534 -0.007362 0.118358 0.106546
3.10052 6.07421 7.38022 0.019197 -0.013707 0.006621
7.00621 4.35706 5.61532 -0.004855 -0.002720 0.018862
7.95648 3.23705 10.79214 -0.012439 0.003218 -0.039889
10.46410 4.64492 1.65089 0.000392 0.001207 0.003079
7.14046 7.15171 14.59836 0.005978 -0.000831 0.001562
7.56563 8.55524 5.89892 -0.002514 0.004363 0.011067
7.08709 11.41785 5.56091 0.002089 0.016550 0.021340
7.87589 14.15857 9.20561 -0.093912 0.084207 0.041376
12.55273 0.37948 6.64386 -0.018797 -0.008010 0.004811
2.68650 0.52679 2.77040 -0.008897 -0.010092 0.022379
0.46815 11.32224 4.06449 -0.005077 -0.003627 0.008278
4.82497 10.05974 14.58369 -0.001846 -0.002846 0.000158
3.88877 7.78641 10.68470 -0.001341 -0.001045 -0.008595
0.24402 8.81852 8.03446 -0.002476 0.003131 -0.006907
12.14378 9.39982 0.59570 -0.001305 0.000611 0.001536
9.96516 0.75406 1.54958 -0.000255 -0.002544 0.005424
14.38940 14.31921 1.27489 -0.008813 -0.001972 0.007453
14.08625 5.15619 4.15751 -0.001913 0.008055 0.004450
3.26092 6.85370 0.04397 -0.010391 0.006984 -0.008970
1.46944 5.54052 10.95839 0.001260 -0.001146 -0.021000
11.87646 7.09844 13.40931 -0.005686 0.004935 -0.002687
9.80663 13.22778 12.20053 0.002987 -0.002516 -0.004480
14.26176 12.03870 12.26813 0.003739 -0.006912 -0.007679
13.56389 3.49200 11.05340 -0.002579 0.013243 -0.012299
6.94073 1.39539 3.23779 0.031321 0.027873 -0.045492
6.69807 13.76927 2.91821 0.025660 0.005093 -0.037401
5.73006 14.19730 3.98090 -0.007736 0.010934 0.006790
4.89931 13.43949 4.79360 -0.005870 -0.001672 0.012370
4.14177 14.13787 5.74256 0.040793 0.027377 -0.046467
3.08834 13.71051 7.86363 -0.051108 -0.108598 -0.210967
1.84945 13.32218 8.40267 0.119423 0.041243 -0.089856
1.54259 13.57888 9.74126 0.243529 0.074942 0.034577
2.49606 14.22376 10.52246 0.092012 0.163420 0.267517
2.52949 -0.01532 12.00083 0.855920 1.126665 1.129028
4.56728 0.65488 11.07201 -3.376071 -0.709686 8.703360
3.72340 14.60059 9.97406 2.070627 1.106371 -1.498539
4.05908 14.35418 8.65308 -0.015239 -0.027893 -0.123642
4.22965 0.85440 5.88760 0.001150 -0.016941 0.009627
5.07414 1.59449 5.05825 0.011534 0.006552 -0.006512
5.88016 0.90440 4.16291 -0.016012 -0.008926 0.018432
4.04391 1.46060 13.38077 0.001622 -0.275072 -0.408843
3.08155 2.32560 13.91170 0.021701 -0.027120 -0.042591
3.39216 3.15733 14.98597 0.012500 0.035510 0.053473
5.32635 1.42589 13.94171 0.129495 -0.080669 0.266672
5.73010 2.34468 -0.02139 -0.068683 -0.033577 0.025412
4.76818 3.21885 0.50108 -0.048912 -0.061420 -0.100537
4.36192 4.78614 2.30430 0.058118 -0.053667 -0.059558
4.74635 6.09826 2.58849 -0.005575 0.011863 0.013625
3.95336 6.87997 3.42936 0.006124 0.000331 0.002186
3.22089 4.22932 2.89355 -0.015072 0.000998 0.017642
2.42816 5.03247 3.72017 0.005486 -0.005082 -0.001812
2.77735 6.36095 3.98043 -0.004512 0.006011 0.007201
4.18722 5.48975 7.34636 -0.023691 0.021470 -0.027363
6.16769 4.66812 6.44669 -0.007541 0.013130 -0.044801
6.18888 4.44474 7.91424 0.002882 -0.006885 0.011030
7.18922 3.89859 8.69198 0.003153 -0.006028 -0.042061
6.93271 3.79430 10.06494 -0.002985 -0.083495 0.047339
8.27940 3.64007 12.06486 0.018781 0.012799 0.067033
9.16911 2.78014 12.73449 -0.002934 0.007141 -0.011430
9.65997 3.11174 13.99701 -0.001541 0.003183 -0.002905
9.20100 4.28941 14.57782 -0.003437 0.000557 -0.008780
9.59567 4.97547 0.85859 -0.003871 -0.000342 -0.002615
7.91384 6.23031 14.83245 -0.010839 0.000055 -0.009643
8.29243 5.11441 13.92044 0.001488 0.001748 0.004469
7.83424 4.84145 12.64225 0.004521 -0.012162 -0.014124
5.68755 4.15554 10.61083 -0.014748 -0.015416 0.031610
4.69421 4.71898 9.80326 -0.014459 -0.005814 -0.018359
4.97468 4.88772 8.45116 -0.002713 0.003082 0.003657
8.50706 6.78048 2.23805 -0.000141 -0.003209 -0.006864
8.71780 6.08333 3.43724 -0.000137 0.000797 -0.000284
8.48207 6.70954 4.65263 -0.001952 0.002466 -0.001241
8.03896 8.10350 2.27579 0.000752 -0.000072 -0.000014
7.76342 8.71700 3.50377 0.001424 -0.001490 0.002724
7.98211 8.00951 4.68533 0.002288 -0.002857 -0.012708
8.48382 8.75262 6.90546 -0.001355 -0.000189 -0.004358
7.97079 8.86115 8.20508 0.001140 0.001047 -0.000920
8.83820 9.11272 9.26833 -0.000340 0.000842 0.002962
9.85753 8.89302 6.67462 0.001326 0.001148 -0.001550
10.71366 9.14193 7.75034 -0.001117 0.000800 -0.000935
10.21227 9.25451 9.04918 0.000701 0.000873 -0.000020
7.67737 12.20295 6.28514 0.020590 -0.024735 -0.055166
8.06017 13.58301 8.14076 0.025918 -0.052775 -0.082905
9.22149 13.69194 7.21567 -0.001002 -0.006203 0.014561
10.38020 14.42573 7.36775 -0.002156 0.006369 0.006870
11.34088 14.32653 6.35053 0.013240 0.008860 -0.002356
13.70055 0.20899 5.88957 0.008335 0.003239 -0.007408
14.41266 1.38070 5.59799 -0.005213 0.000820 0.003800
0.50689 1.37485 4.87741 0.003202 0.000636 -0.001814
0.89014 0.13834 4.37228 -0.007363 0.002993 0.004508
1.85046 14.46794 3.30568 0.017105 0.006701 -0.025349
0.77016 12.50477 3.97863 0.013416 0.004018 -0.020279
0.15316 13.65735 4.68623 0.002180 0.001348 -0.000251
14.07981 13.63040 5.41563 -0.002126 0.000726 0.004988
11.08902 13.57298 5.18823 -0.002918 -0.001956 -0.000022
9.90671 12.83559 5.05902 0.000865 -0.001082 -0.003288
8.98540 12.88315 6.09810 -0.010053 -0.004585 0.003549
2.53959 12.30345 2.22215 0.009647 -0.008474 -0.013377
2.76837 12.82412 0.94389 -0.003217 0.006685 -0.000190
3.56150 12.12014 0.04317 0.002014 -0.001779 -0.006817
3.06214 11.05144 2.57489 0.000926 0.000226 0.002549
3.84682 10.34344 1.66831 0.002888 -0.004815 0.003519
4.12117 10.89201 0.41539 -0.005566 0.006289 0.002849
5.56852 10.75286 13.63444 -0.000285 0.001723 -0.003571
5.59821 10.24674 12.33514 -0.007751 -0.005931 0.002563
6.27419 10.96686 11.34448 -0.000108 0.007422 -0.002838
6.27762 11.90970 13.97679 0.008944 -0.001702 -0.014015
6.94292 12.61267 12.97587 0.017764 0.001545 0.011109
6.92543 12.16247 11.65160 -0.005239 -0.008583 0.007317
2.82875 8.29661 10.33235 0.000854 -0.000448 0.010997
1.00545 8.81435 8.99186 0.000355 -0.002493 0.008010
0.87473 9.57527 10.27686 0.003805 -0.003359 -0.007144
-0.09717 10.47686 10.67909 0.000659 0.002909 -0.002646
0.08321 11.03714 11.94725 -0.007297 0.013066 0.010753
11.81085 10.60756 0.81083 0.000694 -0.001117 -0.001217
10.42125 10.98336 0.99240 0.000199 -0.000430 0.000365
10.01553 12.29487 1.14956 -0.000624 0.000456 0.000836
11.00547 13.29140 1.18374 0.000046 -0.000361 0.000418
10.96967 0.03771 1.47311 -0.001132 0.004423 -0.002221
13.17063 14.19057 1.27849 0.012488 0.001412 -0.003661
12.37050 12.95575 1.07228 -0.001346 -0.000942 -0.000752
12.80289 11.66590 0.87605 -0.000527 -0.000855 0.000649
1.14977 10.72694 12.78773 0.002311 -0.001114 0.003515
2.11444 9.80681 12.35906 -0.000633 0.000760 0.001742
1.96471 9.25383 11.09174 0.002696 -0.001616 -0.002575
12.65326 1.80622 2.13596 -0.000000 0.000199 -0.000773
11.92242 2.32507 3.21704 0.000430 -0.000832 0.000210
12.35149 3.48152 3.86024 0.000419 0.000678 0.001641
13.78462 2.48652 1.66817 0.000740 -0.001493 -0.002472
14.21258 3.64397 2.31597 0.001360 0.002594 0.000558
13.51432 4.12208 3.42627 -0.000806 -0.003494 -0.004772
13.50946 6.42405 4.17306 0.002150 -0.004795 -0.001434
14.15713 7.37183 4.97322 -0.000323 0.001592 0.001153
13.68610 8.68316 4.99563 -0.001035 -0.001102 -0.000537
12.37927 6.76056 3.42820 -0.000995 0.001904 0.000422
11.91624 8.07973 3.46959 -0.000922 -0.000454 -0.000590
12.57043 9.04474 4.23638 -0.000222 0.000164 0.000875
2.34538 6.46776 14.23056 0.017240 -0.007367 0.012383
1.48648 5.87785 12.13822 0.019098 0.000204 0.029023
0.34626 6.23312 13.03324 0.000147 0.000424 0.000203
14.03503 6.35318 12.63878 -0.000515 0.001571 0.000893
13.22458 6.80352 13.68480 0.004440 -0.001592 0.000800
11.58158 8.39329 13.09957 0.001527 -0.006061 0.000954
10.22089 8.73474 12.99915 -0.000492 0.000718 -0.001517
9.83325 10.04746 12.72480 -0.001663 -0.000436 -0.001162
10.82037 11.00515 12.49955 -0.000606 -0.001530 -0.000512
10.72419 12.44145 12.28699 -0.004062 0.002924 0.001099
12.95419 11.85347 12.33929 -0.001926 0.001971 0.001361
12.18712 10.64325 12.56205 -0.001774 -0.001798 0.000857
12.59181 9.35428 12.87324 0.000836 0.001582 -0.001710
13.78425 7.08179 -0.03977 -0.000552 -0.000090 -0.001894
0.11272 6.97309 0.32893 0.000808 -0.000424 -0.002991
0.85837 6.52483 14.30418 -0.002533 0.000571 -0.001508
12.49985 14.25050 11.88808 0.000804 0.004581 -0.001336
11.90637 0.20260 10.89610 -0.000822 -0.001891 -0.003725
12.21772 1.51578 10.56583 -0.000771 0.001837 -0.005326
13.54070 0.25004 12.69649 0.001420 0.000129 0.003585
13.84027 1.56722 12.37613 -0.001540 0.007737 0.001825
13.18604 2.20295 11.31038 -0.000503 -0.012638 0.008838
12.99325 4.16509 9.96157 0.004305 -0.007228 0.011480
13.76992 4.33156 8.81709 -0.003335 0.002083 -0.002785
13.24817 5.06478 7.74887 0.001340 0.000443 -0.001655
11.71902 4.72503 10.07098 -0.001946 0.000753 -0.001298
11.21029 5.45849 8.99476 0.001453 -0.001296 -0.000940
11.97062 5.62471 7.83358 -0.001199 0.001484 -0.002042
7.40491 0.25079 2.56876 -0.017418 -0.008503 0.034540
3.74150 0.68340 12.22432 -5.177691 -2.069184 -0.155565
4.93806 5.29270 6.18987 0.013466 -0.008486 0.021377
8.71178 6.09204 1.00750 0.003528 0.001616 0.008125
7.19766 12.67306 7.52703 -0.015474 0.035155 0.037213
1.77398 13.05396 3.15375 -0.013162 -0.002492 0.013683
2.19321 8.09301 9.11103 0.000294 -0.002096 -0.010798
12.30368 0.54365 1.58527 -0.004746 0.001896 0.000117
2.62996 6.02880 12.92544 -0.017163 0.011205 -0.015943
12.14735 12.90559 12.18585 0.002506 -0.000003 -0.001905
4.86019 12.35332 4.72842 -0.002094 -0.001617 -0.004649
1.13250 12.83212 7.74347 0.007707 0.003478 -0.011819
0.57038 13.31026 10.15313 0.054285 0.022933 0.051096
5.09487 -0.01510 8.31758 -0.033334 -0.039519 -0.091142
3.57998 1.35851 6.60310 -0.012466 0.008811 -0.008435
5.10068 2.68095 5.10130 -0.002155 0.001951 -0.005286
2.72285 3.91092 0.36041 -0.004919 0.000144 0.001452
2.08404 2.35968 13.47442 -0.000923 -0.006244 -0.004814
6.07944 0.75522 13.53267 -0.108077 0.107109 0.145690
6.72918 2.34649 0.41405 -0.000838 -0.001521 0.003730
4.25784 7.90367 3.65190 -0.001743 0.002706 -0.000971
5.64719 6.50148 2.12867 -0.002813 -0.001868 -0.002330
2.95976 3.18537 2.70970 0.002120 0.006125 -0.009807
1.52270 4.62496 4.17014 -0.002244 0.001302 -0.000164
2.15269 6.97584 4.62705 -0.001323 0.001944 -0.001737
8.25551 0.28734 1.98320 -0.000841 0.004283 -0.013148
8.13926 3.56649 8.27408 0.005459 0.006532 -0.002119
9.46187 1.85509 12.23692 -0.004387 -0.000650 0.003672
10.34901 2.45671 14.52929 -0.001477 0.000075 -0.001767
7.16085 5.52639 12.13056 -0.001299 0.003023 0.004569
5.49570 3.96558 11.66608 -0.002612 -0.006424 0.004372
3.72219 5.00149 10.21158 -0.004503 0.003434 0.004765
8.63381 6.16078 5.57990 0.001514 0.001294 0.000013
9.02101 5.04087 3.42646 0.000195 0.000798 -0.002241
7.84003 8.63836 1.35011 -0.000902 -0.000292 -0.000819
7.37174 9.73422 3.54705 -0.000784 -0.001173 -0.002656
8.43259 9.19370 10.27763 0.000275 0.000850 -0.000753
6.89787 8.73831 8.36307 -0.000512 0.000285 0.000171
10.25872 8.80031 5.66577 -0.000049 -0.000519 -0.000968
11.78514 9.23388 7.56028 -0.000161 -0.000441 -0.000974
10.88532 9.43616 9.88795 -0.001257 -0.000120 -0.000316
4.64877 5.64588 5.27345 -0.008465 0.007263 -0.019183
10.62636 0.37756 8.29535 0.002868 -0.000141 0.000342
14.03329 2.32655 5.98311 -0.001206 0.001511 -0.001812
1.03854 2.28638 4.60646 -0.000678 0.001823 -0.003454
13.56774 12.70820 5.68768 -0.001601 -0.001827 -0.002497
11.81855 13.55399 4.38142 -0.001135 0.000533 -0.001608
9.72032 12.24179 4.16304 -0.000062 0.000671 -0.001357
3.67200 12.46162 14.08477 -0.003584 0.012028 0.001827
2.33415 13.77784 0.65058 0.003649 0.002112 -0.010852
2.85322 10.63172 3.55751 -0.000667 -0.003161 -0.000845
4.26262 9.36874 1.91797 -0.001363 -0.001088 0.000277
6.28170 10.58305 10.32209 0.000976 -0.005040 -0.003850
5.09212 9.31040 12.09925 0.000771 0.000876 0.001009
6.37062 12.33586 -0.01487 -0.001827 0.003430 -0.005337
7.49950 13.51455 13.22862 -0.018520 0.000308 -0.006072
7.42767 12.74449 10.88105 0.003067 -0.002089 0.009671
6.32610 12.35425 7.93937 0.011342 -0.019622 -0.000732
14.09941 10.70405 9.93707 -0.004022 -0.002280 0.000178
9.69430 10.17071 0.99738 -0.000303 0.000351 -0.001363
8.95790 12.53447 1.28500 0.000378 0.000724 -0.003243
13.86131 11.40731 0.81621 -0.000144 0.000854 -0.001296
1.23233 11.21786 13.75728 0.000758 0.004582 -0.003464
2.95460 9.54994 13.00470 0.000434 0.000476 0.000238
11.79829 3.87515 4.71360 -0.000600 0.001314 -0.000525
11.02209 1.81923 3.56058 -0.001168 0.000996 -0.001978
14.34810 2.09183 0.82552 0.002089 0.001529 -0.000694
0.07040 4.21031 2.08127 0.000893 -0.001345 -0.001774
14.21254 9.42091 5.59919 -0.000103 0.000164 -0.001065
-0.01132 7.12463 5.66532 0.000081 0.000227 -0.002076
11.86196 6.01477 2.82423 -0.000040 0.000397 -0.001168
11.04183 8.34732 2.87706 0.000379 0.000460 -0.000990
12.21940 10.07763 4.23454 0.000034 0.000601 -0.001632
2.50486 7.36566 8.43984 -0.005659 0.006268 0.004885
13.63405 6.19054 11.63898 -0.000158 0.000402 0.000131
9.47047 7.96753 13.18466 -0.000410 0.000041 0.000085
8.77757 10.32005 12.69877 -0.001357 0.001542 0.000002
13.63994 9.08419 12.96413 -0.000244 -0.000724 0.000498
13.09780 7.43104 0.72829 0.000091 0.000108 -0.001729
0.51208 7.18301 1.32213 0.001018 -0.000397 -0.000913
11.71525 2.00915 9.73547 -0.000760 0.001120 -0.000618
11.07275 14.34952 10.27307 -0.000437 -0.000129 0.001296
14.00163 14.44519 13.44824 0.009175 0.002945 -0.005697
14.59555 2.11545 12.93824 0.004360 -0.005897 -0.002669
13.84873 5.21437 6.85150 -0.000900 0.001030 -0.001459
14.77693 3.91491 8.78749 -0.000760 0.001613 0.000842
11.14427 4.59156 10.98905 0.000873 0.000338 -0.000278
10.22398 5.91877 9.07192 0.000141 0.001898 -0.000144
11.57888 6.21367 7.00378 0.000533 0.000318 -0.001166
3.57138 6.03858 12.54076 -0.002691 -0.008026 0.008705
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 5 DIRECTION 3 : 0.150 -0.104 -0.786
rigid augmentation : 0.000 0.000 -0.627
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.150 -0.104 -6.160
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 16/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 19( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11923224
-V(xc)+E(xc) XCENC = 0.13826966
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26594942
---------------------------------------------------
free energy TOTEN = -0.24691201 eV
energy without entropy = -0.24691201
----------------------------------------- Iteration 19( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17108E+01 rms(broyden)= 0.16990E+01
rms(prec ) = 0.18219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11923224
-V(xc)+E(xc) XCENC = 0.13826966
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24976362
---------------------------------------------------
free energy TOTEN = -0.23072621 eV
energy without entropy = -0.23072621
----------------------------------------- Iteration 19( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483203; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483229; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.68659E+00 rms(broyden)= 0.68392E+00
rms(prec ) = 0.72818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12329160
-V(xc)+E(xc) XCENC = 0.14510746
PAW double counting = 0.00546962 -0.00549515
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24657440
---------------------------------------------------
free energy TOTEN = -0.22478406 eV
energy without entropy = -0.22478406
----------------------------------------- Iteration 19( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483185; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483246; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.38282E+00 rms(broyden)= 0.38270E+00
rms(prec ) = 0.40135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
0.9081 2.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12726284
-V(xc)+E(xc) XCENC = 0.14982749
PAW double counting = 0.01397468 -0.01400548
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24325140
---------------------------------------------------
free energy TOTEN = -0.22071755 eV
energy without entropy = -0.22071755
----------------------------------------- Iteration 19( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483208; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483223; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.60746E-01 rms(broyden)= 0.60673E-01
rms(prec ) = 0.67997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.4388 0.9628 1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13102095
-V(xc)+E(xc) XCENC = 0.15495292
PAW double counting = 0.03053525 -0.03057970
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24042839
---------------------------------------------------
free energy TOTEN = -0.21654087 eV
energy without entropy = -0.21654087
----------------------------------------- Iteration 19( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.25556E-01 rms(broyden)= 0.25506E-01
rms(prec ) = 0.29675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.4617 0.9166 0.9166 1.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13069206
-V(xc)+E(xc) XCENC = 0.15471453
PAW double counting = 0.03300816 -0.03305494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24073028
---------------------------------------------------
free energy TOTEN = -0.21675459 eV
energy without entropy = -0.21675459
----------------------------------------- Iteration 19( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483236; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483195; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15272E-01 rms(broyden)= 0.15225E-01
rms(prec ) = 0.18846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.5006 2.0524 0.9642 0.9642 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13047844
-V(xc)+E(xc) XCENC = 0.15447013
PAW double counting = 0.03412194 -0.03416880
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24089590
---------------------------------------------------
free energy TOTEN = -0.21695106 eV
energy without entropy = -0.21695106
----------------------------------------- Iteration 19( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483201; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483231; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.56530E-02 rms(broyden)= 0.56185E-02
rms(prec ) = 0.77394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.5665 2.0510 1.7126 0.9518 0.9518 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13043386
-V(xc)+E(xc) XCENC = 0.15440762
PAW double counting = 0.03452003 -0.03456676
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24092615
---------------------------------------------------
free energy TOTEN = -0.21699910 eV
energy without entropy = -0.21699910
----------------------------------------- Iteration 19( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483222; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.28591E-02 rms(broyden)= 0.28568E-02
rms(prec ) = 0.42537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.6553 2.4276 1.6978 0.9831 0.9831 0.8886 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13046065
-V(xc)+E(xc) XCENC = 0.15442035
PAW double counting = 0.03472002 -0.03476661
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24089970
---------------------------------------------------
free energy TOTEN = -0.21698659 eV
energy without entropy = -0.21698659
----------------------------------------- Iteration 19( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483212; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483219; 870.000000 electrons
Band energy:-0.788787E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11509E-02 rms(broyden)= 0.11491E-02
rms(prec ) = 0.21099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.8172 2.5469 1.8805 1.1607 1.0022 1.0022 0.8849 0.5143
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13045225
-V(xc)+E(xc) XCENC = 0.15440793
PAW double counting = 0.03479003 -0.03483666
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24090672
---------------------------------------------------
free energy TOTEN = -0.21699767 eV
energy without entropy = -0.21699767
----------------------------------------- Iteration 19( 11) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788787E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.61685E-03 rms(broyden)= 0.61591E-03
rms(prec ) = 0.10810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
3.2917 2.5464 2.1087 1.4645 1.0191 1.0191 0.9938 0.5141 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13046531
-V(xc)+E(xc) XCENC = 0.15441810
PAW double counting = 0.03477974 -0.03482635
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24089549
---------------------------------------------------
free energy TOTEN = -0.21698930 eV
energy without entropy = -0.21698930
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0044 0.00000
2 -0.0083 0.00000
3 0.0162 0.00000
4 0.0005 0.00000
5 0.0284 0.00000
6 -0.0079 0.00000
7 0.0057 0.00000
8 6.5295 0.00000
9 0.0026 0.00000
10 0.0196 0.00000
11 0.0014 0.00000
12 0.0093 0.00000
13 -0.0323 0.00000
14 -0.0158 0.00000
15 0.0045 0.00000
16 -0.0648 0.00000
17 -0.0164 0.00000
18 0.0857 0.00000
19 0.0051 0.00000
20 -0.0204 0.00000
21 -0.0103 0.00000
22 0.0909 0.00000
23 -0.0031 0.00000
24 0.0142 0.00000
25 0.0015 0.00000
26 -0.0171 0.00000
27 0.0824 0.00000
28 0.0116 0.00000
29 0.1656 0.00000
30 0.0015 0.00000
31 0.0015 0.00000
32 -0.0141 0.00000
33 -0.0230 0.00000
34 -0.0161 0.00000
35 0.0096 0.00000
36 -0.0034 0.00000
37 0.0875 0.00000
38 -0.0534 0.00000
39 0.0006 0.00000
40 0.1234 0.00000
41 0.0017 0.00000
42 -0.0127 0.00000
43 0.0071 0.00000
44 -0.0127 0.00000
45 0.0375 0.00000
46 -0.0116 0.00000
47 -0.0042 0.00000
48 0.0193 0.00000
49 -0.0048 0.00000
50 0.0726 0.00000
51 -0.0143 0.00000
52 0.5087 0.00000
53 -0.0106 0.00000
54 -0.0071 0.00000
55 0.0164 0.00000
56 -0.2991 0.00000
57 -0.0191 0.00000
58 0.0061 0.00000
59 0.0171 0.00000
60 -0.0368 0.00000
61 -0.0009 0.00000
62 -0.0101 0.00000
63 0.0227 0.00000
64 0.1957 0.00000
65 0.0297 0.00000
66 -0.0123 0.00000
67 -0.0007 0.00000
68 0.0032 0.00000
69 -0.0042 0.00000
70 0.0272 0.00000
71 -0.0156 0.00000
72 -0.0015 0.00000
73 -0.0160 0.00000
74 0.2197 0.00000
75 0.0667 0.00000
76 -0.0108 0.00000
77 -0.0017 0.00000
78 -0.0011 0.00000
79 0.3750 0.00000
80 0.0468 0.00000
81 -0.0055 0.00000
82 0.7840 0.00000
83 0.0020 0.00000
84 -0.0092 0.00000
85 0.4198 0.00000
86 0.0440 0.00000
87 0.0223 0.00000
88 0.0001 0.00000
89 -0.0118 0.00000
90 -0.0096 0.00000
91 -0.2713 0.00000
92 0.0031 0.00000
93 0.0116 0.00000
94 0.0088 0.00000
95 -0.0242 0.00000
96 -0.0069 0.00000
97 -0.1918 0.00000
98 -0.0500 0.00000
99 -0.0010 0.00000
100 0.0200 0.00000
101 -0.0244 0.00000
102 -0.0031 0.00000
103 -0.0047 0.00000
104 -0.0007 0.00000
105 0.1775 0.00000
106 0.0032 0.00000
107 -0.0034 0.00000
108 0.0021 0.00000
109 0.1016 0.00000
110 -0.0086 0.00000
111 -0.0145 0.00000
112 -0.0131 0.00000
113 0.0674 0.00000
114 0.0624 0.00000
115 -0.0064 0.00000
116 -0.0019 0.00000
117 0.0266 0.00000
118 0.0098 0.00000
119 0.0393 0.00000
120 0.6394 0.00000
121 -0.0084 0.00000
122 -0.0022 0.00000
123 0.5404 0.00000
124 -0.0059 0.00000
125 0.0204 0.00000
126 0.0297 0.00000
127 0.8112 0.00000
128 -0.0017 0.00000
129 0.0397 0.00000
130 -0.0053 0.00000
131 -0.0210 0.00000
132 0.3596 0.00000
133 -0.0092 0.00000
134 -0.0127 0.00000
135 -0.0048 0.00000
136 0.0006 0.00000
137 0.0058 0.00000
138 -0.0065 0.00000
139 -0.0066 0.00000
140 0.1509 0.00000
141 0.0342 0.00000
142 0.0053 0.00000
143 0.0076 0.00000
144 0.0088 0.00000
145 -0.0082 0.00000
146 -0.0094 0.00000
147 0.0080 0.00000
148 -0.0109 0.00000
149 0.7386 0.00000
150 -0.0324 0.00000
151 0.0013 0.00000
152 0.0231 0.00000
153 0.0347 0.00000
154 0.0364 0.00000
155 -0.0030 0.00000
156 -0.0033 0.00000
157 -0.0198 0.00000
158 -0.0098 0.00000
159 -0.0134 0.00000
160 -0.0994 0.00000
161 0.0209 0.00000
162 0.0079 0.00000
163 0.0437 0.00000
164 0.0017 0.00000
165 0.0023 0.00000
166 0.0194 0.00000
167 1.3282 0.00000
168 -0.0045 0.00000
169 0.0006 0.00000
170 0.0872 0.00000
171 0.0118 0.00000
172 -0.0042 0.00000
173 -0.0092 0.00000
174 -0.0188 0.00000
175 0.2756 0.00000
176 -0.0285 0.00000
177 -0.0106 0.00000
178 -0.0160 0.00000
179 -0.0036 0.00000
180 0.0590 0.00000
181 0.0535 0.00000
182 -0.0045 0.00000
183 -0.0027 0.00000
184 -0.0096 0.00000
185 -0.0009 0.00000
186 -0.0139 0.00000
187 0.0115 0.00000
188 0.1383 0.00000
189 -0.0096 0.00000
190 -0.0048 0.00000
191 -0.0011 0.00000
192 0.0021 0.00000
193 -0.0022 0.00000
194 0.2431 0.00000
195 -0.0052 0.00000
196 -0.0151 0.00000
197 -0.0027 0.00000
198 -0.0167 0.00000
199 0.0206 0.00000
200 0.0422 0.00000
201 0.0018 0.00000
202 0.1355 0.00000
203 0.0008 0.00000
204 0.0057 0.00000
205 0.0043 0.00000
206 -0.0078 0.00000
207 -0.0074 0.00000
208 0.0189 0.00000
209 -0.0232 0.00000
210 -0.0089 0.00000
211 0.0204 0.00000
212 0.0358 0.00000
213 0.0184 0.00000
214 -0.0033 0.00000
215 0.0430 0.00000
216 0.0449 0.00000
217 0.0007 0.00000
218 0.3574 0.00000
219 0.0257 0.00000
220 0.0979 0.00000
221 0.0219 0.00000
222 0.0213 0.00000
223 0.0280 0.00000
224 0.1024 0.00000
225 0.0042 0.00000
226 0.1219 0.00000
227 0.0174 0.00000
228 0.0476 0.00000
229 0.0167 0.00000
230 0.5401 0.00000
231 0.0837 0.00000
232 0.2176 0.00000
233 -0.0078 0.00000
234 0.0227 0.00000
235 0.0586 0.00000
236 0.0419 0.00000
237 -0.0065 0.00000
238 0.0255 0.00000
239 -0.0001 0.00000
240 0.0044 0.00000
241 0.0201 0.00000
242 0.0258 0.00000
243 0.0478 0.00000
244 0.0168 0.00000
245 0.0567 0.00000
246 0.0483 0.00000
247 0.0037 0.00000
248 0.0557 0.00000
249 -0.0161 0.00000
250 -0.0128 0.00000
251 -0.0057 0.00000
252 -0.0095 0.00000
253 -0.0031 0.00000
254 -0.0002 0.00000
255 -0.0224 0.00000
256 0.0206 0.00000
257 0.0019 0.00000
258 -0.0033 0.00000
259 -0.0009 0.00000
260 -0.0072 0.00000
261 0.0082 0.00000
262 0.0062 0.00000
263 0.0193 0.00000
264 0.0307 0.00000
265 -0.0311 0.00000
266 0.0076 0.00000
267 0.0502 0.00000
268 0.0175 0.00000
269 -0.0018 0.00000
270 0.0057 0.00000
271 0.0713 0.00000
272 0.0127 0.00000
273 0.0098 0.00000
274 0.0446 0.00000
275 -0.0006 0.00000
276 -0.0025 0.00000
277 0.0218 0.00000
278 0.0071 0.00000
279 -0.0085 0.00000
280 -0.0293 0.00000
281 -0.0053 0.00000
282 -0.0089 0.00000
283 0.0139 0.00000
284 0.0013 0.00000
285 0.0399 0.00000
286 -0.0102 0.00000
287 0.0014 0.00000
288 0.0587 0.00000
289 0.0435 0.00000
290 -0.0119 0.00000
291 0.0056 0.00000
292 -0.0222 0.00000
293 -0.0001 0.00000
294 -0.0006 0.00000
295 0.0669 0.00000
296 0.0164 0.00000
297 0.0206 0.00000
298 0.0882 0.00000
299 0.0047 0.00000
300 0.1284 0.00000
301 0.0147 0.00000
302 0.1391 0.00000
303 0.4346 0.00000
304 0.1255 0.00000
305 0.0139 0.00000
306 0.1222 0.00000
307 0.0225 0.00000
308 0.2201 0.00000
309 0.1706 0.00000
310 -0.0035 0.00000
311 0.1778 0.00000
312 0.0057 0.00000
313 -0.0007 0.00000
314 0.3061 0.00000
315 -0.0085 0.00000
316 0.0048 0.00000
317 0.1277 0.00000
318 0.0067 0.00000
319 -0.0029 0.00000
320 0.0624 0.00000
321 0.0133 0.00000
322 0.0337 0.00000
323 0.0223 0.00000
324 -0.0038 0.00000
325 -0.0029 0.00000
326 0.0218 0.00000
327 0.0002 0.00000
328 -0.0029 0.00000
329 -0.0163 0.00000
330 0.0243 0.00000
331 0.0027 0.00000
332 -0.0054 0.00000
333 -0.0625 0.00000
334 -0.0544 0.00000
335 -0.0419 0.00000
336 -0.0128 0.00000
337 -0.0012 0.00000
338 0.0408 0.00000
339 -0.0203 0.00000
340 0.0066 0.00000
341 -0.0000 0.00000
342 0.0113 0.00000
343 0.0639 0.00000
344 -0.1754 0.00000
345 -0.0090 0.00000
346 -0.0076 0.00000
347 0.0491 0.00000
348 0.0342 0.00000
349 0.0424 0.00000
350 0.0489 0.00000
351 -0.0001 0.00000
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567 -0.0499 0.00000
568 -0.0767 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 6 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-23.97932 0.05728 3.49398
0.05659 -2.83264 -7.36785
3.49436 -7.36771-14.12083
POSITION FORCE-CONSTANT FOR ION 6 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.092112 -0.274969 0.188338
6.91212 12.64202 2.47850 0.003092 -0.074932 -0.009960
3.30114 13.37095 6.54526 -0.040212 -0.012051 0.042425
1.58211 14.48371 12.77615 -0.003458 0.002422 -0.004900
5.66537 1.17627 10.96933 -0.030818 -0.003156 -0.008076
5.21834 4.06796 1.48534 -26.459874 2.426452 3.525671
3.10052 6.07421 7.38022 -0.048045 0.020592 -0.044565
7.00621 4.35706 5.61532 -0.035762 0.026174 0.025875
7.95648 3.23705 10.79214 -0.031047 0.009972 -0.058427
10.46410 4.64492 1.65089 0.026318 -0.005282 0.015318
7.14046 7.15171 14.59836 0.031327 -0.001160 -0.000039
7.56563 8.55524 5.89892 -0.005789 0.003870 0.020791
7.08709 11.41785 5.56091 0.004192 0.001704 0.008041
7.87589 14.15857 9.20561 -0.001036 -0.000998 -0.003356
12.55273 0.37948 6.64386 0.018306 0.008001 -0.004641
2.68650 0.52679 2.77040 -0.016693 0.005606 0.003171
0.46815 11.32224 4.06449 -0.003105 -0.008477 0.004317
4.82497 10.05974 14.58369 -0.014158 0.001684 0.018141
3.88877 7.78641 10.68470 -0.012472 0.003093 -0.008005
0.24402 8.81852 8.03446 -0.003310 -0.002734 -0.011490
12.14378 9.39982 0.59570 0.005020 -0.009648 0.002192
9.96516 0.75406 1.54958 0.044819 -0.019475 -0.002881
14.38940 14.31921 1.27489 0.009806 0.002760 0.001101
14.08625 5.15619 4.15751 0.039563 -0.002682 0.009831
3.26092 6.85370 0.04397 -0.049876 0.028846 -0.017369
1.46944 5.54052 10.95839 -0.004387 -0.003516 -0.008165
11.87646 7.09844 13.40931 0.009917 -0.005678 0.003661
9.80663 13.22778 12.20053 0.007649 -0.006528 -0.000392
14.26176 12.03870 12.26813 0.009418 -0.002982 -0.001565
13.56389 3.49200 11.05340 0.000440 0.004358 -0.002819
6.94073 1.39539 3.23779 0.074239 0.294898 -0.017073
6.69807 13.76927 2.91821 0.039461 0.108366 -0.032626
5.73006 14.19730 3.98090 0.004819 0.018885 -0.002504
4.89931 13.43949 4.79360 -0.018694 0.004686 0.023708
4.14177 14.13787 5.74256 0.031698 0.002421 -0.029501
3.08834 13.71051 7.86363 0.016840 -0.008059 -0.029063
1.84945 13.32218 8.40267 -0.009646 0.000083 0.014630
1.54259 13.57888 9.74126 -0.005076 -0.005935 -0.008119
2.49606 14.22376 10.52246 0.004513 -0.002471 0.012891
2.52949 -0.01532 12.00083 -0.017253 -0.002466 -0.010937
4.56728 0.65488 11.07201 0.049648 0.006990 -0.003507
3.72340 14.60059 9.97406 -0.003997 -0.001824 0.002506
4.05908 14.35418 8.65308 -0.000579 0.004411 0.004595
4.22965 0.85440 5.88760 -0.003202 -0.002661 -0.000264
5.07414 1.59449 5.05825 -0.006275 -0.012834 -0.003810
5.88016 0.90440 4.16291 -0.004466 -0.005271 0.001475
4.04391 1.46060 13.38077 -0.287732 0.245032 0.021744
3.08155 2.32560 13.91170 0.512222 -0.688903 -0.246718
3.39216 3.15733 14.98597 0.761022 2.526958 3.021068
5.32635 1.42589 13.94171 0.613088 -0.244752 0.180937
5.73010 2.34468 -0.02139 -1.522041 -1.619144 -2.047654
4.76818 3.21885 0.50108 11.013818 2.480289 3.712428
4.36192 4.78614 2.30430 14.321314 -2.880354 -5.407338
4.74635 6.09826 2.58849 -0.903338 -0.730347 -0.215580
3.95336 6.87997 3.42936 -0.156942 0.447962 -0.124230
3.22089 4.22932 2.89355 2.437444 -2.177983 -2.603180
2.42816 5.03247 3.72017 0.007801 0.721525 -0.181785
2.77735 6.36095 3.98043 0.144884 -0.232551 -0.113624
4.18722 5.48975 7.34636 0.054360 -0.034409 0.053673
6.16769 4.66812 6.44669 0.105953 -0.053747 -0.010473
6.18888 4.44474 7.91424 -0.006160 0.002228 -0.012345
7.18922 3.89859 8.69198 -0.002821 0.000114 -0.012543
6.93271 3.79430 10.06494 0.029640 -0.022045 0.027452
8.27940 3.64007 12.06486 0.008961 0.012142 0.055250
9.16911 2.78014 12.73449 -0.004796 0.001791 -0.008590
9.65997 3.11174 13.99701 -0.004112 0.009136 0.004283
9.20100 4.28941 14.57782 -0.004018 0.008625 -0.012003
9.59567 4.97547 0.85859 -0.065987 0.024751 0.003564
7.91384 6.23031 14.83245 -0.060462 -0.011071 0.023137
8.29243 5.11441 13.92044 0.003525 0.000127 0.009391
7.83424 4.84145 12.64225 0.007756 -0.009057 -0.000478
5.68755 4.15554 10.61083 -0.018649 0.004634 0.001012
4.69421 4.71898 9.80326 -0.000089 -0.002874 0.014646
4.97468 4.88772 8.45116 -0.017285 0.013849 -0.027323
8.50706 6.78048 2.23805 -0.001633 -0.037576 -0.042132
8.71780 6.08333 3.43724 0.006018 -0.004889 0.003336
8.48207 6.70954 4.65263 -0.001131 -0.000239 -0.002656
8.03896 8.10350 2.27579 -0.004199 -0.005472 -0.004115
7.76342 8.71700 3.50377 -0.006724 0.005241 0.011292
7.98211 8.00951 4.68533 0.001789 -0.000351 -0.013962
8.48382 8.75262 6.90546 -0.005846 0.001191 -0.004930
7.97079 8.86115 8.20508 0.002801 0.000161 0.000417
8.83820 9.11272 9.26833 -0.001956 -0.000243 0.001521
9.85753 8.89302 6.67462 0.001161 -0.000001 0.000723
10.71366 9.14193 7.75034 -0.003446 -0.000521 -0.000331
10.21227 9.25451 9.04918 -0.000296 -0.000113 0.000770
7.67737 12.20295 6.28514 -0.009943 -0.003071 -0.004945
8.06017 13.58301 8.14076 -0.005144 0.000069 0.001556
9.22149 13.69194 7.21567 -0.002169 -0.002280 -0.002014
10.38020 14.42573 7.36775 0.002851 0.000028 -0.001169
11.34088 14.32653 6.35053 -0.016374 -0.009682 -0.000754
13.70055 0.20899 5.88957 -0.014683 -0.003351 0.009711
14.41266 1.38070 5.59799 0.002734 0.006537 -0.000916
0.50689 1.37485 4.87741 -0.010046 -0.016733 0.006052
0.89014 0.13834 4.37228 0.004306 0.001616 -0.002788
1.85046 14.46794 3.30568 0.008361 0.002317 -0.000619
0.77016 12.50477 3.97863 0.011297 0.013842 -0.007857
0.15316 13.65735 4.68623 -0.003852 0.002914 0.003031
14.07981 13.63040 5.41563 0.001756 0.000444 -0.000429
11.08902 13.57298 5.18823 0.000695 0.001574 0.004540
9.90671 12.83559 5.05902 -0.003201 -0.002000 0.000610
8.98540 12.88315 6.09810 0.003048 0.001658 0.000205
2.53959 12.30345 2.22215 -0.002743 0.001721 0.002475
2.76837 12.82412 0.94389 0.000924 -0.003688 0.000174
3.56150 12.12014 0.04317 -0.005089 0.002149 0.005626
3.06214 11.05144 2.57489 -0.000950 -0.001793 -0.002744
3.84682 10.34344 1.66831 -0.010877 0.004858 0.004481
4.12117 10.89201 0.41539 0.012446 -0.009940 -0.017960
5.56852 10.75286 13.63444 0.007540 0.008130 -0.011198
5.59821 10.24674 12.33514 -0.006011 -0.002156 0.001108
6.27419 10.96686 11.34448 -0.002505 0.000431 -0.000246
6.27762 11.90970 13.97679 -0.003674 -0.003548 0.002001
6.94292 12.61267 12.97587 0.004856 0.001837 0.000772
6.92543 12.16247 11.65160 -0.002300 -0.002438 0.002860
2.82875 8.29661 10.33235 0.012896 -0.000148 0.019516
1.00545 8.81435 8.99186 0.003460 0.003267 0.014761
0.87473 9.57527 10.27686 -0.000946 -0.001713 -0.002399
-0.09717 10.47686 10.67909 -0.001654 0.000034 -0.001332
0.08321 11.03714 11.94725 -0.005656 0.004712 0.000887
11.81085 10.60756 0.81083 -0.003320 0.009941 0.001590
10.42125 10.98336 0.99240 0.003222 -0.001458 -0.000195
10.01553 12.29487 1.14956 -0.004122 0.002672 0.000576
11.00547 13.29140 1.18374 0.005515 -0.008763 -0.000840
10.96967 0.03771 1.47311 -0.054930 0.023810 0.003564
13.17063 14.19057 1.27849 -0.011788 -0.001321 -0.000596
12.37050 12.95575 1.07228 -0.003946 0.007973 0.002377
12.80289 11.66590 0.87605 -0.001029 -0.006731 0.000030
1.14977 10.72694 12.78773 -0.000580 -0.001401 -0.001351
2.11444 9.80681 12.35906 -0.000159 -0.000191 0.001487
1.96471 9.25383 11.09174 -0.000757 -0.002186 -0.001899
12.65326 1.80622 2.13596 -0.002617 -0.010089 -0.002835
11.92242 2.32507 3.21704 -0.002214 0.002447 -0.000695
12.35149 3.48152 3.86024 0.001782 0.004026 -0.000175
13.78462 2.48652 1.66817 0.003713 -0.004275 -0.004363
14.21258 3.64397 2.31597 -0.006954 -0.006108 0.016109
13.51432 4.12208 3.42627 -0.017221 -0.027329 -0.013895
13.50946 6.42405 4.17306 -0.014756 0.025028 -0.001323
14.15713 7.37183 4.97322 -0.001428 -0.002416 -0.015429
13.68610 8.68316 4.99563 -0.000329 0.011232 0.000985
12.37927 6.76056 3.42820 0.003505 -0.004994 0.002628
11.91624 8.07973 3.46959 0.000261 -0.000910 0.000660
12.57043 9.04474 4.23638 0.003027 -0.002165 0.003340
2.34538 6.46776 14.23056 0.046110 0.002169 0.038442
1.48648 5.87785 12.13822 0.017889 0.007328 0.018315
0.34626 6.23312 13.03324 -0.005850 0.000499 0.003703
14.03503 6.35318 12.63878 -0.000777 0.000294 0.003244
13.22458 6.80352 13.68480 -0.014800 0.003505 -0.004968
11.58158 8.39329 13.09957 -0.002589 0.006229 -0.001144
10.22089 8.73474 12.99915 -0.002217 -0.004381 0.000782
9.83325 10.04746 12.72480 -0.000383 0.000538 0.000147
10.82037 11.00515 12.49955 0.000569 -0.001212 0.000249
10.72419 12.44145 12.28699 -0.012222 0.003455 0.000435
12.95419 11.85347 12.33929 -0.011430 -0.001438 0.001960
12.18712 10.64325 12.56205 -0.000315 0.003585 -0.000209
12.59181 9.35428 12.87324 -0.001546 -0.003843 0.000675
13.78425 7.08179 -0.03977 -0.000148 0.001360 0.008546
0.11272 6.97309 0.32893 -0.006046 -0.006028 -0.016098
0.85837 6.52483 14.30418 -0.003351 -0.007163 0.000748
12.49985 14.25050 11.88808 -0.000539 -0.000447 0.000400
11.90637 0.20260 10.89610 -0.000118 0.000098 0.000480
12.21772 1.51578 10.56583 0.001470 0.000089 0.001564
13.54070 0.25004 12.69649 -0.001124 -0.001336 0.000366
13.84027 1.56722 12.37613 -0.001641 -0.001738 -0.003133
13.18604 2.20295 11.31038 -0.003595 -0.004067 0.000839
12.99325 4.16509 9.96157 -0.001736 -0.000990 0.003348
13.76992 4.33156 8.81709 0.000070 -0.000168 -0.001057
13.24817 5.06478 7.74887 -0.003428 -0.000897 0.004939
11.71902 4.72503 10.07098 -0.001176 0.000182 0.001261
11.21029 5.45849 8.99476 -0.000211 -0.000168 0.000465
11.97062 5.62471 7.83358 -0.000368 0.000946 -0.001708
7.40491 0.25079 2.56876 -0.030508 -0.140703 -0.015097
3.74150 0.68340 12.22432 -0.043923 0.019413 0.008042
4.93806 5.29270 6.18987 -0.065550 0.030840 -0.034147
8.71178 6.09204 1.00750 0.040344 0.003374 -0.000516
7.19766 12.67306 7.52703 0.001826 0.000397 0.000199
1.77398 13.05396 3.15375 -0.008677 -0.005350 0.006191
2.19321 8.09301 9.11103 -0.006568 -0.002729 -0.014379
12.30368 0.54365 1.58527 0.020069 0.008001 0.003034
2.62996 6.02880 12.92544 -0.009202 -0.000191 -0.013545
12.14735 12.90559 12.18585 0.005033 0.000972 0.000317
4.86019 12.35332 4.72842 -0.001343 0.000273 0.001638
1.13250 12.83212 7.74347 -0.001312 0.000905 0.000735
0.57038 13.31026 10.15313 -0.001292 -0.000733 0.000699
5.09487 -0.01510 8.31758 -0.002537 -0.000502 -0.001194
3.57998 1.35851 6.60310 -0.002912 -0.002482 0.005622
5.10068 2.68095 5.10130 0.013380 -0.006534 -0.007849
2.72285 3.91092 0.36041 -0.138014 0.016707 -0.157323
2.08404 2.35968 13.47442 0.010510 0.065386 0.136489
6.07944 0.75522 13.53267 -0.043714 -0.083926 -0.085956
6.72918 2.34649 0.41405 -0.101477 0.102616 -0.017547
4.25784 7.90367 3.65190 -0.037665 0.028786 0.021814
5.64719 6.50148 2.12867 0.040470 -0.057734 0.157444
2.95976 3.18537 2.70970 -0.088388 -0.092197 0.204142
1.52270 4.62496 4.17014 0.053178 -0.093917 -0.113443
2.15269 6.97584 4.62705 -0.000763 -0.025555 0.040733
8.25551 0.28734 1.98320 -0.031916 0.000435 0.011623
8.13926 3.56649 8.27408 -0.002551 -0.000390 0.000326
9.46187 1.85509 12.23692 -0.003122 -0.000567 0.001430
10.34901 2.45671 14.52929 -0.003677 -0.000789 0.000107
7.16085 5.52639 12.13056 -0.002592 0.000498 0.005375
5.49570 3.96558 11.66608 0.001997 0.002213 0.002658
3.72219 5.00149 10.21158 -0.000668 -0.000844 0.001919
8.63381 6.16078 5.57990 -0.000033 -0.000190 0.002475
9.02101 5.04087 3.42646 -0.012427 -0.000591 -0.006738
7.84003 8.63836 1.35011 -0.001159 -0.001985 -0.002297
7.37174 9.73422 3.54705 0.000618 0.003849 0.000605
8.43259 9.19370 10.27763 -0.000992 -0.000390 0.000248
6.89787 8.73831 8.36307 -0.000970 0.000438 0.001293
10.25872 8.80031 5.66577 -0.004574 -0.000300 0.001149
11.78514 9.23388 7.56028 -0.000926 0.000427 0.001409
10.88532 9.43616 9.88795 -0.001679 -0.000147 0.000749
4.64877 5.64588 5.27345 0.061108 -0.032573 0.072064
10.62636 0.37756 8.29535 -0.001905 -0.000160 0.000544
14.03329 2.32655 5.98311 -0.003905 -0.001902 0.001969
1.03854 2.28638 4.60646 -0.004185 -0.010006 0.001710
13.56774 12.70820 5.68768 -0.002147 0.001259 0.000747
11.81855 13.55399 4.38142 -0.002191 -0.000193 -0.000672
9.72032 12.24179 4.16304 -0.003378 0.001406 0.000172
3.67200 12.46162 14.08477 0.001299 -0.001295 0.001645
2.33415 13.77784 0.65058 -0.000078 -0.000093 0.001730
2.85322 10.63172 3.55751 -0.000852 0.006247 0.002740
4.26262 9.36874 1.91797 0.005343 0.006388 -0.005293
6.28170 10.58305 10.32209 -0.001262 -0.000812 -0.000283
5.09212 9.31040 12.09925 0.000703 -0.000822 0.001606
6.37062 12.33586 -0.01487 0.000601 0.002641 0.002747
7.49950 13.51455 13.22862 -0.007369 -0.000354 0.001066
7.42767 12.74449 10.88105 -0.001109 0.000014 0.000534
6.32610 12.35425 7.93937 -0.000776 0.001190 -0.000510
14.09941 10.70405 9.93707 -0.001430 0.000005 0.001313
9.69430 10.17071 0.99738 -0.002046 -0.000331 0.000355
8.95790 12.53447 1.28500 -0.004727 0.001417 0.003050
13.86131 11.40731 0.81621 -0.000820 -0.000059 -0.000221
1.23233 11.21786 13.75728 -0.001374 -0.000084 0.000125
2.95460 9.54994 13.00470 -0.000241 -0.000404 -0.000296
11.79829 3.87515 4.71360 -0.002062 -0.000555 -0.000605
11.02209 1.81923 3.56058 -0.003444 0.001986 -0.001322
14.34810 2.09183 0.82552 -0.002698 -0.000616 0.000380
0.07040 4.21031 2.08127 -0.007186 0.002446 -0.013629
14.21254 9.42091 5.59919 -0.002351 0.000416 0.001307
-0.01132 7.12463 5.66532 -0.004442 0.000107 0.015193
11.86196 6.01477 2.82423 -0.006656 -0.003140 -0.002542
11.04183 8.34732 2.87706 -0.001029 -0.002123 0.000711
12.21940 10.07763 4.23454 -0.000427 -0.001944 0.001353
2.50486 7.36566 8.43984 -0.005330 0.009064 0.014216
13.63405 6.19054 11.63898 -0.001989 -0.000018 0.001003
9.47047 7.96753 13.18466 -0.002956 -0.001381 0.002252
8.77757 10.32005 12.69877 -0.001613 -0.000473 0.000945
13.63994 9.08419 12.96413 -0.001061 0.000496 0.000391
13.09780 7.43104 0.72829 -0.003804 0.000440 -0.001997
0.51208 7.18301 1.32213 -0.007839 0.005822 -0.005723
11.71525 2.00915 9.73547 -0.002081 -0.000358 0.001343
11.07275 14.34952 10.27307 -0.001691 0.000156 0.000914
14.00163 14.44519 13.44824 -0.001945 -0.000731 0.000546
14.59555 2.11545 12.93824 -0.003233 0.001107 0.001379
13.84873 5.21437 6.85150 -0.003122 -0.000114 0.001030
14.77693 3.91491 8.78749 -0.001211 -0.001106 0.001927
11.14427 4.59156 10.98905 -0.002579 -0.000829 0.000587
10.22398 5.91877 9.07192 -0.000670 -0.000512 0.000642
11.57888 6.21367 7.00378 -0.002657 -0.000238 0.000924
3.57138 6.03858 12.54076 0.005933 -0.004554 0.008880
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 6 DIRECTION 1 : -0.533 0.260 0.216
rigid augmentation : -0.649 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -5.883 0.260 0.216
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 17/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 20( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11556107
-V(xc)+E(xc) XCENC = 0.13494081
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26373627
---------------------------------------------------
free energy TOTEN = -0.24435653 eV
energy without entropy = -0.24435653
----------------------------------------- Iteration 20( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13427E+01 rms(broyden)= 0.13174E+01
rms(prec ) = 0.14307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11556107
-V(xc)+E(xc) XCENC = 0.13494081
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25656837
---------------------------------------------------
free energy TOTEN = -0.23718864 eV
energy without entropy = -0.23718864
----------------------------------------- Iteration 20( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483223; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483208; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.73661E+00 rms(broyden)= 0.73480E+00
rms(prec ) = 0.78818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0841
2.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12593869
-V(xc)+E(xc) XCENC = 0.14716302
PAW double counting = 0.00658841 -0.00658883
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24771171
---------------------------------------------------
free energy TOTEN = -0.22648780 eV
energy without entropy = -0.22648780
----------------------------------------- Iteration 20( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483317; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483114; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16098E+00 rms(broyden)= 0.16055E+00
rms(prec ) = 0.18087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
1.3993 2.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13586693
-V(xc)+E(xc) XCENC = 0.16020944
PAW double counting = 0.03168928 -0.03169172
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24001503
---------------------------------------------------
free energy TOTEN = -0.21567496 eV
energy without entropy = -0.21567496
----------------------------------------- Iteration 20( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483200; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483232; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.61156E-01 rms(broyden)= 0.61047E-01
rms(prec ) = 0.75875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
2.3367 1.0015 1.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13531192
-V(xc)+E(xc) XCENC = 0.16018071
PAW double counting = 0.03792471 -0.03792857
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24057078
---------------------------------------------------
free energy TOTEN = -0.21570586 eV
energy without entropy = -0.21570586
----------------------------------------- Iteration 20( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483363; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483068; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.38604E-01 rms(broyden)= 0.38460E-01
rms(prec ) = 0.52048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
2.4494 1.6973 1.2264 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13520028
-V(xc)+E(xc) XCENC = 0.16013674
PAW double counting = 0.04041186 -0.04041632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24067818
---------------------------------------------------
free energy TOTEN = -0.21574618 eV
energy without entropy = -0.21574618
----------------------------------------- Iteration 20( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483254; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483177; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14638E-01 rms(broyden)= 0.14536E-01
rms(prec ) = 0.25013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.4868 1.9814 1.3454 1.0471 0.5165
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13512912
-V(xc)+E(xc) XCENC = 0.16004890
PAW double counting = 0.04132846 -0.04133315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24073358
---------------------------------------------------
free energy TOTEN = -0.21581849 eV
energy without entropy = -0.21581849
----------------------------------------- Iteration 20( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483263; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483169; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.75454E-02 rms(broyden)= 0.75396E-02
rms(prec ) = 0.14244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.6018 2.3209 1.6080 1.0583 1.0583 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13504820
-V(xc)+E(xc) XCENC = 0.15990653
PAW double counting = 0.04160213 -0.04160696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24078758
---------------------------------------------------
free energy TOTEN = -0.21593408 eV
energy without entropy = -0.21593408
----------------------------------------- Iteration 20( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483255; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483177; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.39004E-02 rms(broyden)= 0.38933E-02
rms(prec ) = 0.69147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
3.2657 2.5137 1.7617 1.2007 1.2007 0.8333 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13507945
-V(xc)+E(xc) XCENC = 0.15989657
PAW double counting = 0.04165558 -0.04166044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24075297
---------------------------------------------------
free energy TOTEN = -0.21594071 eV
energy without entropy = -0.21594071
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0391 0.00000
2 -0.0050 0.00000
3 -0.1485 0.00000
4 0.0064 0.00000
5 -0.0358 0.00000
6 -0.0379 0.00000
7 -0.0329 0.00000
8 1.0637 0.00000
9 0.0271 0.00000
10 -0.4741 0.00000
11 -0.0182 0.00000
12 -0.0273 0.00000
13 0.1122 0.00000
14 0.0768 0.00000
15 0.0900 0.00000
16 0.1356 0.00000
17 0.0101 0.00000
18 0.0790 0.00000
19 -0.0235 0.00000
20 0.0192 0.00000
21 -0.4386 0.00000
22 -0.0783 0.00000
23 0.0498 0.00000
24 0.0425 0.00000
25 0.0477 0.00000
26 0.0127 0.00000
27 0.0776 0.00000
28 -0.0320 0.00000
29 -0.1187 0.00000
30 -0.0345 0.00000
31 -0.0120 0.00000
32 -0.5778 0.00000
33 0.0259 0.00000
34 0.0078 0.00000
35 -0.0347 0.00000
36 0.0134 0.00000
37 0.0841 0.00000
38 0.1690 0.00000
39 -0.0127 0.00000
40 -0.1129 0.00000
41 -0.0246 0.00000
42 -0.0226 0.00000
43 -0.3538 0.00000
44 0.0012 0.00000
45 0.0026 0.00000
46 0.0103 0.00000
47 -0.0079 0.00000
48 0.0311 0.00000
49 -0.0335 0.00000
50 -0.1586 0.00000
51 0.0200 0.00000
52 -0.4263 0.00000
53 0.0034 0.00000
54 -0.0168 0.00000
55 0.0850 0.00000
56 0.8471 0.00000
57 0.0371 0.00000
58 -0.0549 0.00000
59 0.0737 0.00000
60 0.0936 0.00000
61 -0.0233 0.00000
62 -0.0186 0.00000
63 -0.0721 0.00000
64 -0.4513 0.00000
65 0.0368 0.00000
66 -0.0237 0.00000
67 -0.0060 0.00000
68 -0.0214 0.00000
69 -0.0069 0.00000
70 -0.2493 0.00000
71 0.0070 0.00000
72 0.0427 0.00000
73 0.0281 0.00000
74 -0.1410 0.00000
75 -0.0269 0.00000
76 0.0206 0.00000
77 -0.0064 0.00000
78 -0.0483 0.00000
79 -0.1616 0.00000
80 -0.0019 0.00000
81 -0.0288 0.00000
82 0.2570 0.00000
83 -0.0252 0.00000
84 0.0085 0.00000
85 -0.6134 0.00000
86 -0.0439 0.00000
87 0.0546 0.00000
88 -0.0006 0.00000
89 -0.0040 0.00000
90 -0.0080 0.00000
91 0.9298 0.00000
92 0.1391 0.00000
93 0.0146 0.00000
94 -0.0044 0.00000
95 0.0547 0.00000
96 -0.0153 0.00000
97 0.2841 0.00000
98 0.1337 0.00000
99 -0.0325 0.00000
100 0.0649 0.00000
101 0.0554 0.00000
102 -0.0087 0.00000
103 -0.0126 0.00000
104 0.0339 0.00000
105 -0.3075 0.00000
106 -0.0052 0.00000
107 -0.0105 0.00000
108 -0.0238 0.00000
109 -0.3605 0.00000
110 0.0162 0.00000
111 0.0676 0.00000
112 0.0028 0.00000
113 -0.0364 0.00000
114 -0.0107 0.00000
115 -0.0019 0.00000
116 -0.0149 0.00000
117 -0.0362 0.00000
118 -0.0275 0.00000
119 0.0500 0.00000
120 -0.2254 0.00000
121 0.0128 0.00000
122 0.0074 0.00000
123 0.0797 0.00000
124 -0.0021 0.00000
125 -0.0267 0.00000
126 0.0716 0.00000
127 -0.1704 0.00000
128 -0.0183 0.00000
129 0.0639 0.00000
130 -0.0153 0.00000
131 0.0441 0.00000
132 -0.2968 0.00000
133 0.0068 0.00000
134 -0.0022 0.00000
135 -0.0064 0.00000
136 0.0257 0.00000
137 0.0385 0.00000
138 0.0408 0.00000
139 -0.0012 0.00000
140 0.3122 0.00000
141 0.0316 0.00000
142 0.0225 0.00000
143 -0.0129 0.00000
144 -0.1210 0.00000
145 -0.0177 0.00000
146 0.0495 0.00000
147 -0.0212 0.00000
148 0.0421 0.00000
149 0.0337 0.00000
150 0.1103 0.00000
151 -0.0192 0.00000
152 0.0678 0.00000
153 -0.0141 0.00000
154 0.0322 0.00000
155 -0.0230 0.00000
156 -0.0100 0.00000
157 0.0344 0.00000
158 -0.0341 0.00000
159 -0.0244 0.00000
160 -0.2821 0.00000
161 0.0558 0.00000
162 -0.0159 0.00000
163 -0.2168 0.00000
164 -0.0376 0.00000
165 0.0203 0.00000
166 0.0781 0.00000
167 0.4635 0.00000
168 -0.0167 0.00000
169 -0.0168 0.00000
170 0.0095 0.00000
171 0.0624 0.00000
172 -0.0125 0.00000
173 0.0169 0.00000
174 0.0552 0.00000
175 -0.3409 0.00000
176 0.0825 0.00000
177 0.0155 0.00000
178 0.0107 0.00000
179 -0.0002 0.00000
180 -0.1232 0.00000
181 0.0212 0.00000
182 -0.0132 0.00000
183 0.0051 0.00000
184 -0.0240 0.00000
185 -0.0198 0.00000
186 -0.1676 0.00000
187 0.0084 0.00000
188 -0.2351 0.00000
189 0.0065 0.00000
190 -0.0163 0.00000
191 -0.0074 0.00000
192 0.0164 0.00000
193 0.0131 0.00000
194 -0.1532 0.00000
195 0.0199 0.00000
196 0.0376 0.00000
197 0.0634 0.00000
198 0.1642 0.00000
199 -0.0196 0.00000
200 0.1011 0.00000
201 0.0749 0.00000
202 0.1501 0.00000
203 -0.0064 0.00000
204 -0.0116 0.00000
205 -0.0094 0.00000
206 0.0971 0.00000
207 -0.0017 0.00000
208 -0.0094 0.00000
209 0.0596 0.00000
210 -0.0008 0.00000
211 -0.0232 0.00000
212 0.0661 0.00000
213 -0.0269 0.00000
214 -0.0030 0.00000
215 -0.0413 0.00000
216 0.0010 0.00000
217 0.0755 0.00000
218 -0.0148 0.00000
219 -0.0142 0.00000
220 -0.0695 0.00000
221 -0.0324 0.00000
222 -0.0364 0.00000
223 -0.0738 0.00000
224 -0.0169 0.00000
225 0.0330 0.00000
226 0.0365 0.00000
227 -0.0197 0.00000
228 0.0232 0.00000
229 0.0397 0.00000
230 0.0857 0.00000
231 -0.0439 0.00000
232 0.0290 0.00000
233 0.0325 0.00000
234 -0.0107 0.00000
235 0.0195 0.00000
236 0.0250 0.00000
237 0.0271 0.00000
238 0.0263 0.00000
239 0.0160 0.00000
240 0.0045 0.00000
241 0.0151 0.00000
242 -0.0186 0.00000
243 -0.0229 0.00000
244 -0.0685 0.00000
245 -0.3841 0.00000
246 -0.2657 0.00000
247 -0.0218 0.00000
248 -0.0740 0.00000
249 0.0279 0.00000
250 -0.0388 0.00000
251 0.0010 0.00000
252 0.1803 0.00000
253 -0.0491 0.00000
254 -0.1069 0.00000
255 0.0841 0.00000
256 -0.0065 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 6 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
2.46876-11.97698-12.65595
-11.97692 0.66342 -3.98269
-12.65648 -3.98249 -8.62702
POSITION FORCE-CONSTANT FOR ION 6 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.078948 0.113264 -0.142403
6.91212 12.64202 2.47850 -0.003195 0.057385 -0.000869
3.30114 13.37095 6.54526 -0.070862 0.026267 0.159990
1.58211 14.48371 12.77615 0.189564 0.076756 -0.057969
5.66537 1.17627 10.96933 -0.164009 -0.070271 0.117073
5.21834 4.06796 1.48534 2.424040 -25.456663 -23.048412
3.10052 6.07421 7.38022 0.057595 -0.027867 0.108189
7.00621 4.35706 5.61532 0.044013 -0.039941 0.032199
7.95648 3.23705 10.79214 0.027525 -0.041006 0.021797
10.46410 4.64492 1.65089 0.017471 -0.036967 -0.012370
7.14046 7.15171 14.59836 0.079564 -0.032397 -0.045045
7.56563 8.55524 5.89892 0.014323 0.011491 0.054757
7.08709 11.41785 5.56091 0.002937 0.019482 0.012922
7.87589 14.15857 9.20561 -0.013581 0.022215 0.038090
12.55273 0.37948 6.64386 -0.021552 -0.010028 0.009470
2.68650 0.52679 2.77040 0.001645 -0.018173 -0.025616
0.46815 11.32224 4.06449 0.004090 0.025607 -0.007042
4.82497 10.05974 14.58369 0.029446 0.022113 -0.055163
3.88877 7.78641 10.68470 0.010871 0.000532 0.017111
0.24402 8.81852 8.03446 0.005407 0.009509 0.030089
12.14378 9.39982 0.59570 -0.007887 0.033584 -0.011966
9.96516 0.75406 1.54958 -0.043120 0.014596 -0.007448
14.38940 14.31921 1.27489 0.013613 -0.000193 -0.013279
14.08625 5.15619 4.15751 -0.054716 -0.024213 -0.018421
3.26092 6.85370 0.04397 -0.064241 -0.019576 -0.097797
1.46944 5.54052 10.95839 0.004568 -0.023668 -0.030440
11.87646 7.09844 13.40931 -0.019245 0.019857 -0.011260
9.80663 13.22778 12.20053 -0.029202 0.032584 -0.002624
14.26176 12.03870 12.26813 0.010029 0.015057 0.004329
13.56389 3.49200 11.05340 0.003153 -0.041118 0.028651
6.94073 1.39539 3.23779 -0.052503 -0.093979 0.052852
6.69807 13.76927 2.91821 -0.039310 -0.117692 0.039712
5.73006 14.19730 3.98090 0.009303 -0.000882 -0.005921
4.89931 13.43949 4.79360 -0.008656 -0.026277 0.007459
4.14177 14.13787 5.74256 0.073982 0.049974 -0.063777
3.08834 13.71051 7.86363 0.103074 -0.017811 -0.138354
1.84945 13.32218 8.40267 -0.060665 0.000564 0.102269
1.54259 13.57888 9.74126 -0.051572 -0.055478 -0.067227
2.49606 14.22376 10.52246 0.088419 0.050467 0.124157
2.52949 -0.01532 12.00083 -0.481622 -0.146582 -0.053674
4.56728 0.65488 11.07201 0.384956 0.004617 -0.313180
3.72340 14.60059 9.97406 -0.017589 0.055637 0.061493
4.05908 14.35418 8.65308 0.027878 0.026494 -0.013217
4.22965 0.85440 5.88760 0.004271 -0.023033 0.003024
5.07414 1.59449 5.05825 0.012586 0.049608 0.012019
5.88016 0.90440 4.16291 -0.011099 -0.017048 0.024360
4.04391 1.46060 13.38077 0.455618 -0.016120 0.025166
3.08155 2.32560 13.91170 -0.255861 -0.155347 0.285712
3.39216 3.15733 14.98597 0.974205 0.175548 1.091145
5.32635 1.42589 13.94171 -0.679607 -0.413735 -0.355319
5.73010 2.34468 -0.02139 0.255421 3.180966 3.813262
4.76818 3.21885 0.50108 3.915399 10.205742 8.923668
4.36192 4.78614 2.30430 -4.159225 9.326950 5.546407
4.74635 6.09826 2.58849 -2.881870 3.599715 3.808167
3.95336 6.87997 3.42936 0.976779 0.096844 -0.259448
3.22089 4.22932 2.89355 -0.400695 -0.929711 -0.015818
2.42816 5.03247 3.72017 0.237253 0.295002 0.107225
2.77735 6.36095 3.98043 -0.538861 -0.090699 0.343296
4.18722 5.48975 7.34636 -0.057309 0.062951 -0.202553
6.16769 4.66812 6.44669 -0.175070 0.101948 -0.089830
6.18888 4.44474 7.91424 0.008016 -0.010803 0.054870
7.18922 3.89859 8.69198 -0.014475 0.007290 0.021093
6.93271 3.79430 10.06494 -0.016444 0.027215 -0.033194
8.27940 3.64007 12.06486 0.009044 0.009614 -0.012573
9.16911 2.78014 12.73449 -0.008262 -0.017178 -0.008806
9.65997 3.11174 13.99701 0.001717 0.001575 0.015021
9.20100 4.28941 14.57782 -0.002028 -0.013735 -0.024661
9.59567 4.97547 0.85859 -0.047156 0.113020 0.061930
7.91384 6.23031 14.83245 -0.098388 0.090195 0.081168
8.29243 5.11441 13.92044 0.001141 -0.012169 -0.002631
7.83424 4.84145 12.64225 -0.001014 0.000535 0.006038
5.68755 4.15554 10.61083 0.020483 -0.008688 -0.027888
4.69421 4.71898 9.80326 -0.001165 -0.002061 -0.028287
4.97468 4.88772 8.45116 0.035443 -0.030615 0.065901
8.50706 6.78048 2.23805 -0.004073 0.018223 0.036103
8.71780 6.08333 3.43724 -0.002330 0.017958 -0.012536
8.48207 6.70954 4.65263 -0.004142 0.008004 -0.005906
8.03896 8.10350 2.27579 0.020821 -0.007594 0.016524
7.76342 8.71700 3.50377 0.021044 -0.012864 -0.006572
7.98211 8.00951 4.68533 0.004480 -0.020338 -0.050211
8.48382 8.75262 6.90546 -0.039607 -0.012085 -0.056418
7.97079 8.86115 8.20508 -0.003101 0.004002 0.012914
8.83820 9.11272 9.26833 -0.001867 0.000931 -0.002563
9.85753 8.89302 6.67462 0.013937 0.001878 0.005393
10.71366 9.14193 7.75034 -0.002120 -0.000041 -0.005644
10.21227 9.25451 9.04918 0.001502 0.002182 0.008367
7.67737 12.20295 6.28514 0.009223 -0.036469 -0.047316
8.06017 13.58301 8.14076 0.013497 -0.032243 -0.050297
9.22149 13.69194 7.21567 -0.003591 -0.001362 0.008252
10.38020 14.42573 7.36775 0.000046 -0.000401 0.003241
11.34088 14.32653 6.35053 0.013527 0.009439 0.001472
13.70055 0.20899 5.88957 0.015652 0.007941 -0.012538
14.41266 1.38070 5.59799 -0.006121 -0.010646 0.002549
0.50689 1.37485 4.87741 0.018343 0.042414 -0.011356
0.89014 0.13834 4.37228 -0.008258 -0.000715 0.006543
1.85046 14.46794 3.30568 -0.012585 -0.011183 0.003325
0.77016 12.50477 3.97863 -0.026363 -0.048131 0.013061
0.15316 13.65735 4.68623 0.007747 -0.004656 -0.007067
14.07981 13.63040 5.41563 -0.006950 -0.004716 0.004222
11.08902 13.57298 5.18823 -0.004248 -0.001242 -0.001400
9.90671 12.83559 5.05902 0.002333 0.000860 -0.001206
8.98540 12.88315 6.09810 -0.004190 -0.001427 0.005222
2.53959 12.30345 2.22215 -0.006145 0.002496 0.005826
2.76837 12.82412 0.94389 0.001275 -0.003470 0.002474
3.56150 12.12014 0.04317 0.001205 -0.000973 -0.001309
3.06214 11.05144 2.57489 0.000414 0.001820 -0.007151
3.84682 10.34344 1.66831 0.025373 -0.029814 -0.007625
4.12117 10.89201 0.41539 -0.016500 0.003938 0.042228
5.56852 10.75286 13.63444 -0.041162 -0.044055 0.053015
5.59821 10.24674 12.33514 0.009755 0.003502 -0.006203
6.27419 10.96686 11.34448 -0.004962 -0.006342 0.000224
6.27762 11.90970 13.97679 0.000329 0.014639 0.001672
6.94292 12.61267 12.97587 -0.026607 -0.004171 -0.002895
6.92543 12.16247 11.65160 0.002493 0.013447 -0.014951
2.82875 8.29661 10.33235 -0.014091 -0.018854 -0.048276
1.00545 8.81435 8.99186 -0.004615 -0.025661 -0.046439
0.87473 9.57527 10.27686 -0.000469 0.003186 0.007644
-0.09717 10.47686 10.67909 -0.000763 -0.000435 0.002085
0.08321 11.03714 11.94725 0.002688 -0.014453 -0.002550
11.81085 10.60756 0.81083 0.003691 -0.024195 -0.002752
10.42125 10.98336 0.99240 -0.016161 -0.006986 -0.004908
10.01553 12.29487 1.14956 0.007940 -0.006285 -0.002941
11.00547 13.29140 1.18374 -0.007212 0.003636 -0.000615
10.96967 0.03771 1.47311 0.061923 -0.020563 -0.004082
13.17063 14.19057 1.27849 -0.031708 0.005483 0.007407
12.37050 12.95575 1.07228 0.009702 -0.009191 -0.004265
12.80289 11.66590 0.87605 0.005559 0.010658 -0.001633
1.14977 10.72694 12.78773 -0.003854 0.001884 0.001111
2.11444 9.80681 12.35906 0.003444 -0.003007 -0.001171
1.96471 9.25383 11.09174 -0.004614 0.005775 0.008937
12.65326 1.80622 2.13596 0.003005 0.020153 0.006033
11.92242 2.32507 3.21704 0.003837 -0.004806 0.000361
12.35149 3.48152 3.86024 -0.004064 -0.010544 -0.002099
13.78462 2.48652 1.66817 -0.015227 0.017087 0.022996
14.21258 3.64397 2.31597 0.016378 0.007480 -0.035222
13.51432 4.12208 3.42627 0.032054 0.059976 0.035501
13.50946 6.42405 4.17306 0.016220 -0.018577 0.005006
14.15713 7.37183 4.97322 0.006979 -0.004170 0.036799
13.68610 8.68316 4.99563 -0.003935 -0.025063 -0.001955
12.37927 6.76056 3.42820 0.000412 0.002298 -0.005370
11.91624 8.07973 3.46959 -0.005180 0.003143 -0.006158
12.57043 9.04474 4.23638 -0.001461 -0.003178 -0.005829
2.34538 6.46776 14.23056 0.055235 0.108551 0.216191
1.48648 5.87785 12.13822 -0.036579 0.026676 0.013398
0.34626 6.23312 13.03324 0.017361 -0.004411 -0.009379
14.03503 6.35318 12.63878 -0.020823 0.002613 -0.007501
13.22458 6.80352 13.68480 0.017717 -0.007713 -0.001748
11.58158 8.39329 13.09957 0.006637 -0.025129 0.007956
10.22089 8.73474 12.99915 -0.011977 0.003780 -0.001856
9.83325 10.04746 12.72480 0.001207 -0.009944 0.004039
10.82037 11.00515 12.49955 -0.002176 0.031718 -0.006351
10.72419 12.44145 12.28699 0.028397 -0.048242 0.005419
12.95419 11.85347 12.33929 -0.024648 -0.043292 0.013336
12.18712 10.64325 12.56205 0.016731 0.017469 -0.005258
12.59181 9.35428 12.87324 0.004717 0.000087 0.006385
13.78425 7.08179 -0.03977 0.004420 -0.001926 -0.012077
0.11272 6.97309 0.32893 0.004861 0.012905 0.040840
0.85837 6.52483 14.30418 -0.011113 -0.002482 -0.006635
12.49985 14.25050 11.88808 -0.004538 -0.018656 0.003151
11.90637 0.20260 10.89610 0.003361 0.004637 0.002639
12.21772 1.51578 10.56583 -0.005856 -0.006525 0.002680
13.54070 0.25004 12.69649 -0.004864 -0.003019 -0.000436
13.84027 1.56722 12.37613 -0.005307 -0.018185 -0.011495
13.18604 2.20295 11.31038 0.004102 0.047471 -0.016947
12.99325 4.16509 9.96157 -0.014334 0.021652 -0.032373
13.76992 4.33156 8.81709 -0.005107 -0.004438 0.007638
13.24817 5.06478 7.74887 0.004998 0.000001 -0.010919
11.71902 4.72503 10.07098 0.000683 -0.006153 0.005957
11.21029 5.45849 8.99476 -0.001289 -0.001445 -0.000502
11.97062 5.62471 7.83358 -0.000801 -0.001546 0.003665
7.40491 0.25079 2.56876 0.006382 0.069326 -0.053065
3.74150 0.68340 12.22432 0.111529 0.196435 0.351873
4.93806 5.29270 6.18987 0.082205 -0.055918 0.146669
8.71178 6.09204 1.00750 0.029610 -0.050830 -0.040233
7.19766 12.67306 7.52703 -0.002682 0.026242 0.034446
1.77398 13.05396 3.15375 0.011022 0.014024 -0.013870
2.19321 8.09301 9.11103 0.000475 0.013382 0.038595
12.30368 0.54365 1.58527 -0.014526 -0.023422 -0.006466
2.62996 6.02880 12.92544 0.024195 -0.101896 -0.082549
12.14735 12.90559 12.18585 -0.019399 0.012842 0.000391
4.86019 12.35332 4.72842 0.001162 -0.008351 -0.003535
1.13250 12.83212 7.74347 -0.003622 0.002444 0.002756
0.57038 13.31026 10.15313 0.001452 -0.005430 -0.002887
5.09487 -0.01510 8.31758 -0.002810 -0.000354 -0.007740
3.57998 1.35851 6.60310 -0.003769 0.016161 -0.012926
5.10068 2.68095 5.10130 -0.023907 0.009704 -0.013764
2.72285 3.91092 0.36041 0.013434 0.124048 -0.039417
2.08404 2.35968 13.47442 0.014810 0.031448 0.031995
6.07944 0.75522 13.53267 0.021066 0.047968 0.085928
6.72918 2.34649 0.41405 0.204557 0.011227 -0.174353
4.25784 7.90367 3.65190 -0.109392 0.125029 0.104965
5.64719 6.50148 2.12867 -0.172533 -0.249210 -0.135295
2.95976 3.18537 2.70970 -0.086414 0.009615 -0.048125
1.52270 4.62496 4.17014 0.008413 -0.009822 -0.001459
2.15269 6.97584 4.62705 -0.035232 -0.008181 -0.031633
8.25551 0.28734 1.98320 0.047736 -0.008720 0.013722
8.13926 3.56649 8.27408 0.002125 0.002816 -0.000738
9.46187 1.85509 12.23692 0.008175 0.000304 -0.005641
10.34901 2.45671 14.52929 0.005842 0.000593 0.001668
7.16085 5.52639 12.13056 0.002399 0.003754 0.000054
5.49570 3.96558 11.66608 0.015138 0.032898 -0.009068
3.72219 5.00149 10.21158 -0.003098 0.010635 -0.006384
8.63381 6.16078 5.57990 -0.005073 -0.002591 -0.001383
9.02101 5.04087 3.42646 -0.003404 0.006058 0.003612
7.84003 8.63836 1.35011 -0.010599 -0.008564 0.002845
7.37174 9.73422 3.54705 -0.007541 -0.015216 -0.001639
8.43259 9.19370 10.27763 0.001068 -0.003377 0.002865
6.89787 8.73831 8.36307 -0.001020 -0.004877 -0.004592
10.25872 8.80031 5.66577 -0.000977 -0.004471 -0.001555
11.78514 9.23388 7.56028 0.000711 -0.001943 -0.001999
10.88532 9.43616 9.88795 0.001362 -0.001602 0.001805
4.64877 5.64588 5.27345 -0.118979 0.076626 -0.223781
10.62636 0.37756 8.29535 0.000350 0.000865 -0.001281
14.03329 2.32655 5.98311 0.003124 0.003901 -0.004656
1.03854 2.28638 4.60646 0.009409 0.015645 -0.005184
13.56774 12.70820 5.68768 -0.001188 -0.004757 -0.003218
11.81855 13.55399 4.38142 0.000641 -0.000786 0.001468
9.72032 12.24179 4.16304 0.001166 -0.005011 0.002287
3.67200 12.46162 14.08477 -0.000358 -0.016453 -0.008220
2.33415 13.77784 0.65058 -0.015789 -0.012005 0.018062
2.85322 10.63172 3.55751 0.005004 -0.020199 -0.009127
4.26262 9.36874 1.91797 -0.014560 -0.025468 0.021080
6.28170 10.58305 10.32209 0.004273 -0.001460 0.001827
5.09212 9.31040 12.09925 0.000636 -0.003417 0.001236
6.37062 12.33586 -0.01487 0.002545 -0.014087 0.004958
7.49950 13.51455 13.22862 0.029423 -0.000828 0.000655
7.42767 12.74449 10.88105 0.006910 -0.004998 -0.002423
6.32610 12.35425 7.93937 0.011409 -0.014398 -0.004350
14.09941 10.70405 9.93707 -0.005056 -0.005409 -0.001327
9.69430 10.17071 0.99738 0.000398 -0.002755 0.004854
8.95790 12.53447 1.28500 0.003844 -0.005178 0.000348
13.86131 11.40731 0.81621 -0.001121 -0.002546 0.002412
1.23233 11.21786 13.75728 -0.001890 -0.008110 0.006374
2.95460 9.54994 13.00470 -0.001390 -0.004876 0.004708
11.79829 3.87515 4.71360 -0.001515 0.001269 -0.002909
11.02209 1.81923 3.56058 0.001173 -0.000896 0.000584
14.34810 2.09183 0.82552 -0.006675 -0.003879 0.000148
0.07040 4.21031 2.08127 0.015342 0.003570 0.034170
14.21254 9.42091 5.59919 0.002626 -0.003346 -0.001855
-0.01132 7.12463 5.66532 0.009956 0.000070 -0.032835
11.86196 6.01477 2.82423 -0.002063 0.003040 0.001059
11.04183 8.34732 2.87706 -0.006285 -0.004211 0.003221
12.21940 10.07763 4.23454 -0.003544 0.002796 -0.001254
2.50486 7.36566 8.43984 0.017868 -0.034045 -0.044479
13.63405 6.19054 11.63898 -0.001504 0.000763 -0.001344
9.47047 7.96753 13.18466 -0.001856 0.000033 0.002861
8.77757 10.32005 12.69877 0.003925 -0.005688 0.000576
13.63994 9.08419 12.96413 -0.001071 -0.003824 0.000584
13.09780 7.43104 0.72829 0.002395 -0.005444 0.006035
0.51208 7.18301 1.32213 0.019613 -0.014341 0.013980
11.71525 2.00915 9.73547 0.002331 0.003114 0.001535
11.07275 14.34952 10.27307 0.001310 -0.002287 0.000306
14.00163 14.44519 13.44824 -0.014391 -0.005406 0.005521
14.59555 2.11545 12.93824 -0.016964 0.010877 0.004986
13.84873 5.21437 6.85150 0.003591 0.000350 -0.001961
14.77693 3.91491 8.78749 0.001340 0.003842 -0.005790
11.14427 4.59156 10.98905 -0.000764 0.000917 0.001840
10.22398 5.91877 9.07192 -0.000593 -0.000758 -0.000289
11.57888 6.21367 7.00378 0.001405 -0.002014 -0.001073
3.57138 6.03858 12.54076 0.003282 0.039996 -0.010681
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 6 DIRECTION 2 : 0.195 -1.694 -1.948
rigid augmentation : -0.000 -0.649 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.195 -7.045 -1.948
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 18/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 21( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11564250
-V(xc)+E(xc) XCENC = 0.13418446
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26126500
---------------------------------------------------
free energy TOTEN = -0.24272305 eV
energy without entropy = -0.24272305
----------------------------------------- Iteration 21( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13579E+01 rms(broyden)= 0.13326E+01
rms(prec ) = 0.14442E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11564250
-V(xc)+E(xc) XCENC = 0.13418446
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25378453
---------------------------------------------------
free energy TOTEN = -0.23524258 eV
energy without entropy = -0.23524258
----------------------------------------- Iteration 21( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483227; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483204; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.75221E+00 rms(broyden)= 0.75035E+00
rms(prec ) = 0.79956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0911
2.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12595950
-V(xc)+E(xc) XCENC = 0.14537432
PAW double counting = 0.00911038 -0.00911216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24480741
---------------------------------------------------
free energy TOTEN = -0.22539438 eV
energy without entropy = -0.22539438
----------------------------------------- Iteration 21( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483310; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483121; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16678E+00
rms(prec ) = 0.18540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
1.3665 2.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13536537
-V(xc)+E(xc) XCENC = 0.15722231
PAW double counting = 0.04282322 -0.04283185
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23737663
---------------------------------------------------
free energy TOTEN = -0.21552832 eV
energy without entropy = -0.21552832
----------------------------------------- Iteration 21( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.59959E-01 rms(broyden)= 0.59855E-01
rms(prec ) = 0.72318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
2.3705 1.1382 1.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13492140
-V(xc)+E(xc) XCENC = 0.15734610
PAW double counting = 0.05199530 -0.05200628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23784005
---------------------------------------------------
free energy TOTEN = -0.21542633 eV
energy without entropy = -0.21542633
----------------------------------------- Iteration 21( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483359; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483072; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.36651E-01 rms(broyden)= 0.36529E-01
rms(prec ) = 0.48510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.4694 1.6372 1.2897 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13481267
-V(xc)+E(xc) XCENC = 0.15727329
PAW double counting = 0.05564084 -0.05565275
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23793633
---------------------------------------------------
free energy TOTEN = -0.21548762 eV
energy without entropy = -0.21548762
----------------------------------------- Iteration 21( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483180; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13994E-01 rms(broyden)= 0.13886E-01
rms(prec ) = 0.22841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5013 1.9935 1.2438 1.1307 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13471758
-V(xc)+E(xc) XCENC = 0.15715197
PAW double counting = 0.05671862 -0.05673081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23800838
---------------------------------------------------
free energy TOTEN = -0.21558618 eV
energy without entropy = -0.21558618
----------------------------------------- Iteration 21( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788771E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.68157E-02 rms(broyden)= 0.68109E-02
rms(prec ) = 0.12625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6506 2.1920 1.7010 1.1027 1.1027 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13461069
-V(xc)+E(xc) XCENC = 0.15698827
PAW double counting = 0.05706028 -0.05707256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23808423
---------------------------------------------------
free energy TOTEN = -0.21571893 eV
energy without entropy = -0.21571893
----------------------------------------- Iteration 21( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483179; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.35087E-02 rms(broyden)= 0.35023E-02
rms(prec ) = 0.61012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
3.1890 2.4963 1.8089 1.2178 1.2178 0.8474 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13466305
-V(xc)+E(xc) XCENC = 0.15700799
PAW double counting = 0.05717936 -0.05719165
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23803393
---------------------------------------------------
free energy TOTEN = -0.21570128 eV
energy without entropy = -0.21570128
----------------------------------------- Iteration 21( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483245; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483186; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16537E-02 rms(broyden)= 0.16472E-02
rms(prec ) = 0.25813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
4.0517 2.5794 1.7899 1.5573 1.1130 1.1130 0.5152 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13467802
-V(xc)+E(xc) XCENC = 0.15700558
PAW double counting = 0.05708787 -0.05710012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23801759
---------------------------------------------------
free energy TOTEN = -0.21570229 eV
energy without entropy = -0.21570229
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0368 0.00000
2 0.0088 0.00000
3 -0.1047 0.00000
4 -0.0039 0.00000
5 -0.0482 0.00000
6 -0.0395 0.00000
7 -0.0292 0.00000
8 1.4852 0.00000
9 0.0173 0.00000
10 -0.4331 0.00000
11 -0.0228 0.00000
12 -0.0145 0.00000
13 0.0916 0.00000
14 0.0563 0.00000
15 0.0732 0.00000
16 0.1322 0.00000
17 0.0250 0.00000
18 0.0190 0.00000
19 -0.0132 0.00000
20 0.0093 0.00000
21 -0.4035 0.00000
22 0.0048 0.00000
23 0.0602 0.00000
24 0.0678 0.00000
25 0.0166 0.00000
26 0.0286 0.00000
27 0.0169 0.00000
28 -0.0187 0.00000
29 0.0304 0.00000
30 -0.0315 0.00000
31 -0.0134 0.00000
32 -0.5302 0.00000
33 0.0159 0.00000
34 0.0215 0.00000
35 -0.0194 0.00000
36 -0.0100 0.00000
37 0.0266 0.00000
38 0.1502 0.00000
39 -0.0038 0.00000
40 -0.0005 0.00000
41 -0.0256 0.00000
42 -0.0261 0.00000
43 -0.3173 0.00000
44 0.0156 0.00000
45 -0.0202 0.00000
46 -0.0031 0.00000
47 0.0063 0.00000
48 0.0114 0.00000
49 -0.0357 0.00000
50 -0.0931 0.00000
51 0.0245 0.00000
52 -0.4058 0.00000
53 -0.0011 0.00000
54 -0.0142 0.00000
55 0.0639 0.00000
56 0.8680 0.00000
57 0.0373 0.00000
58 -0.0514 0.00000
59 0.0539 0.00000
60 0.0848 0.00000
61 -0.0262 0.00000
62 -0.0218 0.00000
63 -0.0590 0.00000
64 -0.4337 0.00000
65 0.0124 0.00000
66 -0.0274 0.00000
67 -0.0127 0.00000
68 -0.0070 0.00000
69 -0.0151 0.00000
70 -0.2148 0.00000
71 0.0208 0.00000
72 0.0308 0.00000
73 0.0129 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 6 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
7.70244-15.73668-19.87877
-15.73724 -5.28474 -7.82420
-19.87855 -7.82416 -9.05884
POSITION FORCE-CONSTANT FOR ION 6 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.086736 -0.177427 0.036368
6.91212 12.64202 2.47850 0.005985 -0.006589 -0.015148
3.30114 13.37095 6.54526 -0.095987 0.011170 0.184304
1.58211 14.48371 12.77615 0.167513 0.093246 -0.035326
5.66537 1.17627 10.96933 -0.141483 -0.057131 0.107753
5.21834 4.06796 1.48534 3.527511 -23.062001 -30.761310
3.10052 6.07421 7.38022 0.050031 -0.022840 0.102611
7.00621 4.35706 5.61532 0.034968 -0.024733 0.041083
7.95648 3.23705 10.79214 0.030525 -0.037556 0.040018
10.46410 4.64492 1.65089 -0.005124 -0.018272 -0.032381
7.14046 7.15171 14.59836 0.013061 -0.012135 -0.040598
7.56563 8.55524 5.89892 0.019087 0.011121 0.041860
7.08709 11.41785 5.56091 0.007064 0.019151 0.017018
7.87589 14.15857 9.20561 -0.017415 0.022337 0.040448
12.55273 0.37948 6.64386 -0.021307 -0.009488 0.009727
2.68650 0.52679 2.77040 -0.007478 -0.031163 -0.030984
0.46815 11.32224 4.06449 0.002572 0.019328 -0.005975
4.82497 10.05974 14.58369 0.029957 0.017964 -0.055486
3.88877 7.78641 10.68470 0.013067 -0.000552 0.018358
0.24402 8.81852 8.03446 0.006085 0.010652 0.031318
12.14378 9.39982 0.59570 -0.003880 0.022058 -0.013109
9.96516 0.75406 1.54958 -0.020821 0.006129 -0.016097
14.38940 14.31921 1.27489 0.016244 -0.000754 -0.015678
14.08625 5.15619 4.15751 -0.072636 -0.010253 -0.018160
3.26092 6.85370 0.04397 -0.032289 -0.016776 -0.102939
1.46944 5.54052 10.95839 0.007764 -0.022291 -0.022832
11.87646 7.09844 13.40931 -0.012908 0.013307 -0.009144
9.80663 13.22778 12.20053 -0.028246 0.029359 -0.002196
14.26176 12.03870 12.26813 0.018945 0.013917 0.002088
13.56389 3.49200 11.05340 0.006561 -0.035305 0.026557
6.94073 1.39539 3.23779 0.034854 0.189674 0.076594
6.69807 13.76927 2.91821 -0.014978 -0.023478 0.020269
5.73006 14.19730 3.98090 0.015568 0.014937 -0.009556
4.89931 13.43949 4.79360 -0.020998 -0.022670 0.024169
4.14177 14.13787 5.74256 0.093915 0.051507 -0.080272
3.08834 13.71051 7.86363 0.099947 -0.025344 -0.152076
1.84945 13.32218 8.40267 -0.054875 -0.000130 0.097992
1.54259 13.57888 9.74126 -0.044230 -0.048511 -0.062742
2.49606 14.22376 10.52246 0.073164 0.053830 0.120216
2.52949 -0.01532 12.00083 -0.407821 -0.151244 -0.074185
4.56728 0.65488 11.07201 0.334539 0.003184 -0.276544
3.72340 14.60059 9.97406 -0.013361 0.052807 0.054609
4.05908 14.35418 8.65308 0.029209 0.029175 -0.001410
4.22965 0.85440 5.88760 0.005448 -0.026567 0.004111
5.07414 1.59449 5.05825 0.011936 0.036624 0.001075
5.88016 0.90440 4.16291 -0.002779 -0.011940 0.021505
4.04391 1.46060 13.38077 0.035745 0.056057 0.048774
3.08155 2.32560 13.91170 0.304156 0.019735 -0.430217
3.39216 3.15733 14.98597 1.651708 1.984876 1.817162
5.32635 1.42589 13.94171 -0.269819 0.107460 -0.385097
5.73010 2.34468 -0.02139 0.228452 3.075088 2.496626
4.76818 3.21885 0.50108 5.218770 8.705215 13.806050
4.36192 4.78614 2.30430 -6.934354 5.560817 10.222562
4.74635 6.09826 2.58849 -1.474742 2.184806 1.321603
3.95336 6.87997 3.42936 0.084360 0.265156 -0.387908
3.22089 4.22932 2.89355 -2.317097 1.587982 1.433217
2.42816 5.03247 3.72017 -0.463970 -0.313712 -0.473232
2.77735 6.36095 3.98043 -0.070260 0.131951 0.230807
4.18722 5.48975 7.34636 -0.045595 0.052846 -0.186971
6.16769 4.66812 6.44669 -0.136438 0.077203 -0.089228
6.18888 4.44474 7.91424 0.004443 -0.011033 0.054125
7.18922 3.89859 8.69198 -0.011735 0.006309 0.021785
6.93271 3.79430 10.06494 -0.023150 0.029446 -0.037676
8.27940 3.64007 12.06486 0.004388 0.002583 -0.030501
9.16911 2.78014 12.73449 -0.008940 -0.013863 -0.006764
9.65997 3.11174 13.99701 0.001938 -0.000173 0.014655
9.20100 4.28941 14.57782 -0.000736 -0.018748 -0.015728
9.59567 4.97547 0.85859 -0.005398 0.064462 0.065148
7.91384 6.23031 14.83245 -0.000114 0.041696 0.081148
8.29243 5.11441 13.92044 0.001880 -0.012873 -0.009254
7.83424 4.84145 12.64225 -0.004854 0.003219 0.002453
5.68755 4.15554 10.61083 0.018107 -0.011137 -0.020629
4.69421 4.71898 9.80326 -0.002537 -0.002259 -0.023974
4.97468 4.88772 8.45116 0.036943 -0.030247 0.063391
8.50706 6.78048 2.23805 0.002702 0.032347 0.053741
8.71780 6.08333 3.43724 0.003912 0.010171 -0.013475
8.48207 6.70954 4.65263 -0.000727 0.006346 -0.006688
8.03896 8.10350 2.27579 0.021025 -0.006510 0.012071
7.76342 8.71700 3.50377 0.018491 -0.006048 -0.008776
7.98211 8.00951 4.68533 0.003428 -0.015438 -0.037526
8.48382 8.75262 6.90546 -0.030609 -0.009110 -0.044853
7.97079 8.86115 8.20508 -0.002509 0.004026 0.010993
8.83820 9.11272 9.26833 -0.000763 0.001211 -0.002766
9.85753 8.89302 6.67462 0.011942 0.002128 0.004979
10.71366 9.14193 7.75034 -0.000616 0.000225 -0.004823
10.21227 9.25451 9.04918 0.001801 0.001850 0.006501
7.67737 12.20295 6.28514 0.006511 -0.030051 -0.048110
8.06017 13.58301 8.14076 0.009600 -0.030707 -0.051202
9.22149 13.69194 7.21567 -0.004542 -0.001329 0.006708
10.38020 14.42573 7.36775 0.000273 -0.000910 0.001213
11.34088 14.32653 6.35053 0.012512 0.009358 0.000410
13.70055 0.20899 5.88957 0.016649 0.006064 -0.011976
14.41266 1.38070 5.59799 -0.004826 -0.013693 0.002042
0.50689 1.37485 4.87741 0.018161 0.038849 -0.010982
0.89014 0.13834 4.37228 -0.007799 -0.003687 0.007428
1.85046 14.46794 3.30568 0.005628 0.010710 -0.004068
0.77016 12.50477 3.97863 -0.017568 -0.033023 0.010895
0.15316 13.65735 4.68623 0.010807 -0.005028 -0.007990
14.07981 13.63040 5.41563 -0.006300 -0.003900 0.005588
11.08902 13.57298 5.18823 -0.004564 -0.001259 -0.001055
9.90671 12.83559 5.05902 0.001864 0.001273 -0.001111
8.98540 12.88315 6.09810 -0.003915 -0.000767 0.004231
2.53959 12.30345 2.22215 -0.007992 0.007284 0.008303
2.76837 12.82412 0.94389 0.002498 -0.001314 0.001048
3.56150 12.12014 0.04317 0.003094 0.000788 -0.002890
3.06214 11.05144 2.57489 0.000462 0.005512 -0.008839
3.84682 10.34344 1.66831 0.019793 -0.015930 -0.012341
4.12117 10.89201 0.41539 -0.017079 0.009184 0.039781
5.56852 10.75286 13.63444 -0.033452 -0.035341 0.044357
5.59821 10.24674 12.33514 0.009542 0.004972 -0.005318
6.27419 10.96686 11.34448 -0.004041 -0.003959 -0.001409
6.27762 11.90970 13.97679 -0.000231 0.016497 0.003785
6.94292 12.61267 12.97587 -0.025479 -0.001790 -0.002899
6.92543 12.16247 11.65160 0.001227 0.013817 -0.014331
2.82875 8.29661 10.33235 -0.016450 -0.012660 -0.045171
1.00545 8.81435 8.99186 -0.005341 -0.019294 -0.040832
0.87473 9.57527 10.27686 0.000036 0.004853 0.006603
-0.09717 10.47686 10.67909 0.001270 0.000427 0.000274
0.08321 11.03714 11.94725 0.002664 -0.009308 -0.003459
11.81085 10.60756 0.81083 0.002004 -0.013663 -0.001454
10.42125 10.98336 0.99240 -0.009083 -0.006107 -0.005875
10.01553 12.29487 1.14956 0.004691 -0.001265 -0.003022
11.00547 13.29140 1.18374 -0.003903 -0.007047 -0.002384
10.96967 0.03771 1.47311 0.040313 0.000374 -0.000974
13.17063 14.19057 1.27849 -0.028558 0.008393 0.007839
12.37050 12.95575 1.07228 0.006769 -0.006504 -0.003901
12.80289 11.66590 0.87605 0.005136 0.006534 -0.002603
1.14977 10.72694 12.78773 -0.001603 0.003204 0.000499
2.11444 9.80681 12.35906 0.003449 -0.001147 -0.002147
1.96471 9.25383 11.09174 -0.003034 0.006066 0.007620
12.65326 1.80622 2.13596 0.002961 0.017371 0.005263
11.92242 2.32507 3.21704 0.001041 -0.007017 0.000704
12.35149 3.48152 3.86024 -0.002679 -0.009919 -0.002453
13.78462 2.48652 1.66817 -0.013943 0.016301 0.019972
14.21258 3.64397 2.31597 0.013639 0.007545 -0.035857
13.51432 4.12208 3.42627 0.030203 0.055676 0.032375
13.50946 6.42405 4.17306 0.018544 -0.034465 0.001845
14.15713 7.37183 4.97322 0.004235 0.000817 0.032238
13.68610 8.68316 4.99563 -0.003636 -0.019989 -0.001406
12.37927 6.76056 3.42820 -0.002009 0.006837 -0.006535
11.91624 8.07973 3.46959 -0.003450 0.002896 -0.006100
12.57043 9.04474 4.23638 -0.002219 0.001238 -0.005136
2.34538 6.46776 14.23056 0.008620 0.105365 0.153709
1.48648 5.87785 12.13822 -0.044133 0.021852 0.002908
0.34626 6.23312 13.03324 0.018859 -0.004649 -0.012354
14.03503 6.35318 12.63878 -0.017273 0.002204 -0.007794
13.22458 6.80352 13.68480 0.014003 -0.005648 -0.002907
11.58158 8.39329 13.09957 0.007540 -0.014565 0.005755
10.22089 8.73474 12.99915 -0.008194 0.005611 -0.002026
9.83325 10.04746 12.72480 0.001255 -0.007596 0.003455
10.82037 11.00515 12.49955 -0.002557 0.028097 -0.006365
10.72419 12.44145 12.28699 0.028147 -0.041075 0.004260
12.95419 11.85347 12.33929 -0.022414 -0.039748 0.012844
12.18712 10.64325 12.56205 0.017580 0.017520 -0.004701
12.59181 9.35428 12.87324 0.003094 -0.002521 0.005898
13.78425 7.08179 -0.03977 0.004645 -0.000362 -0.011786
0.11272 6.97309 0.32893 0.003399 0.011680 0.034738
0.85837 6.52483 14.30418 0.001881 -0.001395 -0.005005
12.49985 14.25050 11.88808 -0.001711 -0.015420 0.002882
11.90637 0.20260 10.89610 0.004419 0.004580 0.002430
12.21772 1.51578 10.56583 -0.003365 -0.004694 0.003106
13.54070 0.25004 12.69649 -0.000978 -0.003103 -0.000081
13.84027 1.56722 12.37613 -0.001520 -0.015893 -0.012008
13.18604 2.20295 11.31038 0.005373 0.040853 -0.014724
12.99325 4.16509 9.96157 -0.011499 0.020285 -0.030108
13.76992 4.33156 8.81709 -0.004107 -0.003235 0.007824
13.24817 5.06478 7.74887 0.004767 0.001309 -0.009617
11.71902 4.72503 10.07098 0.002032 -0.004612 0.004277
11.21029 5.45849 8.99476 -0.000458 -0.000373 -0.000815
11.97062 5.62471 7.83358 0.000076 -0.000874 0.003965
7.40491 0.25079 2.56876 -0.024988 -0.042412 -0.090611
3.74150 0.68340 12.22432 0.080796 0.092598 0.356850
4.93806 5.29270 6.18987 0.079420 -0.050300 0.145375
8.71178 6.09204 1.00750 -0.001632 -0.031238 -0.046147
7.19766 12.67306 7.52703 -0.002244 0.025920 0.035410
1.77398 13.05396 3.15375 0.008388 0.000740 -0.012255
2.19321 8.09301 9.11103 0.002203 0.013885 0.039279
12.30368 0.54365 1.58527 -0.009850 -0.026921 -0.006166
2.62996 6.02880 12.92544 0.030367 -0.100310 -0.059731
12.14735 12.90559 12.18585 -0.018840 0.012229 -0.000253
4.86019 12.35332 4.72842 0.000487 -0.006336 -0.002390
1.13250 12.83212 7.74347 -0.001441 0.003672 0.002276
0.57038 13.31026 10.15313 0.002516 -0.003592 -0.003294
5.09487 -0.01510 8.31758 -0.004399 0.000065 -0.009200
3.57998 1.35851 6.60310 -0.005066 0.014420 -0.010948
5.10068 2.68095 5.10130 -0.018057 0.000961 -0.021254
2.72285 3.91092 0.36041 -0.140788 -0.105891 0.187119
2.08404 2.35968 13.47442 0.020638 0.042477 0.094717
6.07944 0.75522 13.53267 0.027514 0.052719 0.074467
6.72918 2.34649 0.41405 0.049256 -0.242123 0.069301
4.25784 7.90367 3.65190 -0.063771 0.084614 0.085220
5.64719 6.50148 2.12867 0.116719 -0.217085 0.151386
2.95976 3.18537 2.70970 0.288253 -0.034266 0.186374
1.52270 4.62496 4.17014 -0.062832 0.086453 0.094159
2.15269 6.97584 4.62705 0.040857 -0.012112 0.068193
8.25551 0.28734 1.98320 0.021521 -0.010843 0.028367
8.13926 3.56649 8.27408 0.002177 0.002090 -0.001975
9.46187 1.85509 12.23692 0.007739 0.000239 -0.005494
10.34901 2.45671 14.52929 0.005340 0.001127 0.002505
7.16085 5.52639 12.13056 0.003256 0.002983 -0.003552
5.49570 3.96558 11.66608 0.012923 0.028495 -0.006667
3.72219 5.00149 10.21158 -0.002470 0.009713 -0.005942
8.63381 6.16078 5.57990 -0.003451 -0.002812 -0.002222
9.02101 5.04087 3.42646 -0.006598 0.002912 0.004206
7.84003 8.63836 1.35011 -0.007121 -0.002510 0.003926
7.37174 9.73422 3.54705 -0.005459 -0.009978 -0.002187
8.43259 9.19370 10.27763 0.001365 -0.001886 0.002235
6.89787 8.73831 8.36307 -0.000347 -0.003202 -0.004335
10.25872 8.80031 5.66577 0.000413 -0.002658 -0.001389
11.78514 9.23388 7.56028 0.001140 -0.000956 -0.002231
10.88532 9.43616 9.88795 0.001920 -0.000611 0.001123
4.64877 5.64588 5.27345 -0.111176 0.063343 -0.181504
10.62636 0.37756 8.29535 0.000767 0.001216 -0.002244
14.03329 2.32655 5.98311 0.003827 0.003700 -0.004902
1.03854 2.28638 4.60646 0.009904 0.014918 -0.004632
13.56774 12.70820 5.68768 -0.000781 -0.003587 -0.003104
11.81855 13.55399 4.38142 0.001202 0.000112 0.001516
9.72032 12.24179 4.16304 0.000095 -0.002419 0.001814
3.67200 12.46162 14.08477 0.000565 -0.013942 -0.008901
2.33415 13.77784 0.65058 -0.013306 -0.010077 0.016349
2.85322 10.63172 3.55751 0.005045 -0.014424 -0.008599
4.26262 9.36874 1.91797 -0.012419 -0.018956 0.017710
6.28170 10.58305 10.32209 0.004223 -0.000058 0.001396
5.09212 9.31040 12.09925 0.000419 -0.001580 -0.000375
6.37062 12.33586 -0.01487 0.003715 -0.011015 0.007319
7.49950 13.51455 13.22862 0.027190 -0.000194 0.000996
7.42767 12.74449 10.88105 0.006314 -0.003645 -0.003429
6.32610 12.35425 7.93937 0.009780 -0.010235 -0.006116
14.09941 10.70405 9.93707 -0.003426 -0.003943 -0.001666
9.69430 10.17071 0.99738 0.000990 -0.001189 0.004091
8.95790 12.53447 1.28500 0.000454 -0.002529 0.003042
13.86131 11.40731 0.81621 -0.000011 -0.001636 0.002026
1.23233 11.21786 13.75728 -0.000832 -0.006299 0.005453
2.95460 9.54994 13.00470 -0.000708 -0.002730 0.003577
11.79829 3.87515 4.71360 -0.001160 0.000723 -0.002538
11.02209 1.81923 3.56058 -0.000236 -0.000215 0.000128
14.34810 2.09183 0.82552 -0.005027 -0.003732 -0.000474
0.07040 4.21031 2.08127 0.016931 0.002220 0.033350
14.21254 9.42091 5.59919 0.002723 -0.001321 -0.002066
-0.01132 7.12463 5.66532 0.008084 -0.000406 -0.028199
11.86196 6.01477 2.82423 0.000724 0.003434 0.002359
11.04183 8.34732 2.87706 -0.004569 -0.001959 0.002439
12.21940 10.07763 4.23454 -0.002390 0.003389 -0.001382
2.50486 7.36566 8.43984 0.016756 -0.029903 -0.040078
13.63405 6.19054 11.63898 -0.000581 0.001078 -0.001730
9.47047 7.96753 13.18466 0.000460 0.001163 0.000898
8.77757 10.32005 12.69877 0.003991 -0.003802 -0.000013
13.63994 9.08419 12.96413 -0.000353 -0.002499 0.000224
13.09780 7.43104 0.72829 0.002894 -0.003500 0.005271
0.51208 7.18301 1.32213 0.015385 -0.012834 0.009135
11.71525 2.00915 9.73547 0.003185 0.002896 0.000531
11.07275 14.34952 10.27307 0.002018 -0.001492 -0.000637
14.00163 14.44519 13.44824 -0.011759 -0.004588 0.005038
14.59555 2.11545 12.93824 -0.015045 0.010690 0.004830
13.84873 5.21437 6.85150 0.003546 -0.000062 -0.001788
14.77693 3.91491 8.78749 0.001600 0.003464 -0.006177
11.14427 4.59156 10.98905 0.000499 0.001467 0.000879
10.22398 5.91877 9.07192 0.000261 -0.000102 -0.000894
11.57888 6.21367 7.00378 0.002023 -0.001570 -0.001008
3.57138 6.03858 12.54076 0.000125 0.036615 -0.014720
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 6 DIRECTION 3 : 0.194 -1.270 -1.898
rigid augmentation : 0.000 0.000 -0.649
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.194 -1.270 -7.248
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 19/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 22( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788808E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788730E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12115322
-V(xc)+E(xc) XCENC = 0.13892359
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.30947053
---------------------------------------------------
free energy TOTEN = -0.29170015 eV
energy without entropy = -0.29170015
----------------------------------------- Iteration 22( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788808E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788730E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18425E+01 rms(broyden)= 0.18197E+01
rms(prec ) = 0.19707E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12115322
-V(xc)+E(xc) XCENC = 0.13892359
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24844388
---------------------------------------------------
free energy TOTEN = -0.23067351 eV
energy without entropy = -0.23067351
----------------------------------------- Iteration 22( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483238; 870.000000 electrons
Band energy:-0.788790E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483193; 870.000000 electrons
Band energy:-0.788748E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.88444E+00 rms(broyden)= 0.88174E+00
rms(prec ) = 0.95014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13087012
-V(xc)+E(xc) XCENC = 0.14967460
PAW double counting = 0.02853614 -0.02855445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23917520
---------------------------------------------------
free energy TOTEN = -0.22038903 eV
energy without entropy = -0.22038903
----------------------------------------- Iteration 22( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483249; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483182; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.41823E+00 rms(broyden)= 0.41777E+00
rms(prec ) = 0.44158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
0.8357 2.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13924084
-V(xc)+E(xc) XCENC = 0.15793282
PAW double counting = 0.09892095 -0.09895466
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23194813
---------------------------------------------------
free energy TOTEN = -0.21328986 eV
energy without entropy = -0.21328986
----------------------------------------- Iteration 22( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483180; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12678E+00 rms(broyden)= 0.12661E+00
rms(prec ) = 0.14244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.3404 1.4230 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14207370
-V(xc)+E(xc) XCENC = 0.16141259
PAW double counting = 0.16279313 -0.16284360
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22973889
---------------------------------------------------
free energy TOTEN = -0.21045047 eV
energy without entropy = -0.21045047
----------------------------------------- Iteration 22( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483273; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483158; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37943E-01 rms(broyden)= 0.37879E-01
rms(prec ) = 0.49712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.3753 1.6418 0.8592 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14181562
-V(xc)+E(xc) XCENC = 0.16124798
PAW double counting = 0.18816268 -0.18821886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22994437
---------------------------------------------------
free energy TOTEN = -0.21056819 eV
energy without entropy = -0.21056819
----------------------------------------- Iteration 22( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483269; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483162; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18785E-01 rms(broyden)= 0.18760E-01
rms(prec ) = 0.27796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
2.5099 2.0541 1.3417 0.8146 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14172490
-V(xc)+E(xc) XCENC = 0.16103021
PAW double counting = 0.19197987 -0.19203661
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22998434
---------------------------------------------------
free energy TOTEN = -0.21073578 eV
energy without entropy = -0.21073578
----------------------------------------- Iteration 22( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483309; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483122; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.99320E-02 rms(broyden)= 0.99127E-02
rms(prec ) = 0.15960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
2.5470 2.1381 1.3863 0.9251 0.9251 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14166658
-V(xc)+E(xc) XCENC = 0.16089430
PAW double counting = 0.19411482 -0.19417215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23001377
---------------------------------------------------
free energy TOTEN = -0.21084338 eV
energy without entropy = -0.21084338
----------------------------------------- Iteration 22( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483291; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483140; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.67803E-02 rms(broyden)= 0.67579E-02
rms(prec ) = 0.11228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.6396 2.3868 1.6632 1.3219 0.8115 0.8115 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14167377
-V(xc)+E(xc) XCENC = 0.16088842
PAW double counting = 0.19419688 -0.19425431
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23000498
---------------------------------------------------
free energy TOTEN = -0.21084777 eV
energy without entropy = -0.21084777
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k-point 8 : 0.5000 0.5000 0.5000
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568 0.0571 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 7 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
65.31539-34.45998 -3.46133
-34.46020 18.11953 0.21741
-3.46106 0.21723 4.85100
POSITION FORCE-CONSTANT FOR ION 7 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.030731 -0.110467 -0.026315
6.91212 12.64202 2.47850 -0.006476 0.010651 0.005374
3.30114 13.37095 6.54526 -0.046235 -0.025734 0.041894
1.58211 14.48371 12.77615 -0.041008 -0.017958 0.023907
5.66537 1.17627 10.96933 -0.071476 -0.072501 0.012594
5.21834 4.06796 1.48534 -0.038723 0.050431 0.038356
3.10052 6.07421 7.38022 -55.034279 28.131073 2.827959
7.00621 4.35706 5.61532 1.026352 -0.399573 -0.248739
7.95648 3.23705 10.79214 0.269541 -0.214533 0.477016
10.46410 4.64492 1.65089 0.049349 0.003637 0.046617
7.14046 7.15171 14.59836 -0.032284 0.041327 0.000644
7.56563 8.55524 5.89892 0.025996 0.028830 0.068634
7.08709 11.41785 5.56091 0.090515 0.122981 0.117507
7.87589 14.15857 9.20561 0.028188 -0.095346 -0.150492
12.55273 0.37948 6.64386 0.046259 0.017157 -0.010317
2.68650 0.52679 2.77040 -0.021778 -0.014959 0.008295
0.46815 11.32224 4.06449 -0.005790 -0.025566 0.008605
4.82497 10.05974 14.58369 -0.014571 -0.005176 0.009164
3.88877 7.78641 10.68470 -0.230143 0.081402 -0.172715
0.24402 8.81852 8.03446 0.146265 -0.094815 0.049909
12.14378 9.39982 0.59570 0.017914 -0.022350 -0.012173
9.96516 0.75406 1.54958 0.053156 -0.033784 -0.002073
14.38940 14.31921 1.27489 0.012697 -0.003771 0.000703
14.08625 5.15619 4.15751 0.018375 0.041770 0.034507
3.26092 6.85370 0.04397 -0.054045 -0.015700 -0.062365
1.46944 5.54052 10.95839 -0.014590 0.041778 -0.067308
11.87646 7.09844 13.40931 0.027562 -0.017917 0.004157
9.80663 13.22778 12.20053 0.021487 -0.012714 -0.001236
14.26176 12.03870 12.26813 0.133064 -0.061204 -0.023067
13.56389 3.49200 11.05340 0.007842 0.026415 -0.018346
6.94073 1.39539 3.23779 0.021433 0.139922 0.017336
6.69807 13.76927 2.91821 0.011296 0.040459 0.002023
5.73006 14.19730 3.98090 0.014049 0.004945 -0.011525
4.89931 13.43949 4.79360 -0.010852 -0.001709 0.014947
4.14177 14.13787 5.74256 0.036299 0.027840 -0.030794
3.08834 13.71051 7.86363 0.018818 -0.003868 -0.026511
1.84945 13.32218 8.40267 -0.006129 -0.002161 0.005715
1.54259 13.57888 9.74126 0.002885 -0.001547 -0.002294
2.49606 14.22376 10.52246 -0.003508 0.002086 0.007016
2.52949 -0.01532 12.00083 0.070244 0.038051 -0.006137
4.56728 0.65488 11.07201 0.131385 0.062501 -0.033150
3.72340 14.60059 9.97406 -0.006398 -0.000913 -0.014893
4.05908 14.35418 8.65308 0.004748 0.003173 0.004578
4.22965 0.85440 5.88760 0.012427 -0.030393 -0.023124
5.07414 1.59449 5.05825 -0.003207 0.055173 -0.011255
5.88016 0.90440 4.16291 -0.023416 -0.024666 0.020373
4.04391 1.46060 13.38077 -0.003314 0.001040 0.003939
3.08155 2.32560 13.91170 0.003189 -0.005679 -0.004864
3.39216 3.15733 14.98597 0.005393 -0.000468 -0.000656
5.32635 1.42589 13.94171 -0.006880 0.002214 0.001685
5.73010 2.34468 -0.02139 -0.001603 -0.000103 0.003542
4.76818 3.21885 0.50108 -0.000008 -0.025232 -0.014948
4.36192 4.78614 2.30430 0.013091 -0.047113 -0.013391
4.74635 6.09826 2.58849 -0.058676 0.063793 0.028286
3.95336 6.87997 3.42936 0.002030 0.021881 -0.073697
3.22089 4.22932 2.89355 -0.001804 -0.007174 -0.013049
2.42816 5.03247 3.72017 0.014260 0.012378 0.020337
2.77735 6.36095 3.98043 0.063729 -0.077483 -0.033281
4.18722 5.48975 7.34636 47.122845 -22.409590 -0.364188
6.16769 4.66812 6.44669 -1.779284 0.662363 -1.023792
6.18888 4.44474 7.91424 -0.352309 -0.049572 0.562641
7.18922 3.89859 8.69198 0.167696 0.006368 0.293226
6.93271 3.79430 10.06494 -0.260220 0.241768 -0.436122
8.27940 3.64007 12.06486 -0.066943 -0.041420 -0.348786
9.16911 2.78014 12.73449 0.042265 0.003198 0.069569
9.65997 3.11174 13.99701 -0.003634 -0.010705 -0.033357
9.20100 4.28941 14.57782 0.017702 0.028534 0.082818
9.59567 4.97547 0.85859 -0.056067 -0.038602 -0.101637
7.91384 6.23031 14.83245 0.045894 -0.070226 -0.005489
8.29243 5.11441 13.92044 -0.009650 0.002949 -0.017348
7.83424 4.84145 12.64225 0.003237 0.057170 0.059034
5.68755 4.15554 10.61083 0.193606 -0.068352 0.128205
4.69421 4.71898 9.80326 0.088466 0.069183 -0.604732
4.97468 4.88772 8.45116 2.910014 -2.744359 1.500092
8.50706 6.78048 2.23805 -0.002125 -0.007150 0.011242
8.71780 6.08333 3.43724 0.001790 0.015399 0.005642
8.48207 6.70954 4.65263 0.023558 0.015780 0.038622
8.03896 8.10350 2.27579 -0.000685 0.008021 -0.007786
7.76342 8.71700 3.50377 -0.008991 0.009572 0.007679
7.98211 8.00951 4.68533 0.026809 -0.050972 -0.051554
8.48382 8.75262 6.90546 -0.061650 -0.017347 -0.066096
7.97079 8.86115 8.20508 0.019321 0.012769 0.011836
8.83820 9.11272 9.26833 -0.013660 -0.000304 -0.006462
9.85753 8.89302 6.67462 0.017697 0.000881 0.007161
10.71366 9.14193 7.75034 -0.016449 -0.002210 -0.003364
10.21227 9.25451 9.04918 0.004231 -0.000558 0.002337
7.67737 12.20295 6.28514 -0.039780 -0.026900 -0.016976
8.06017 13.58301 8.14076 -0.013345 0.046337 0.060536
9.22149 13.69194 7.21567 -0.000778 -0.001019 -0.004288
10.38020 14.42573 7.36775 0.009165 -0.000718 -0.001891
11.34088 14.32653 6.35053 -0.045117 -0.023947 0.001771
13.70055 0.20899 5.88957 -0.040249 -0.005802 0.027415
14.41266 1.38070 5.59799 0.012469 -0.005207 -0.003745
0.50689 1.37485 4.87741 -0.006034 -0.013616 0.007184
0.89014 0.13834 4.37228 0.008138 -0.002118 -0.003825
1.85046 14.46794 3.30568 0.026357 0.027323 -0.007769
0.77016 12.50477 3.97863 0.025945 0.038588 -0.016633
0.15316 13.65735 4.68623 -0.000146 0.003442 0.001557
14.07981 13.63040 5.41563 0.006933 0.000555 -0.001045
11.08902 13.57298 5.18823 0.004537 0.004244 0.008754
9.90671 12.83559 5.05902 -0.005565 -0.002304 0.002686
8.98540 12.88315 6.09810 0.006528 0.004576 0.001917
2.53959 12.30345 2.22215 -0.002060 0.001527 0.004180
2.76837 12.82412 0.94389 -0.005357 0.002168 0.002648
3.56150 12.12014 0.04317 -0.006463 -0.001094 0.000102
3.06214 11.05144 2.57489 0.000783 0.000842 -0.007529
3.84682 10.34344 1.66831 -0.003399 -0.004713 0.005869
4.12117 10.89201 0.41539 0.003892 -0.002410 0.000799
5.56852 10.75286 13.63444 0.005460 0.004121 -0.000357
5.59821 10.24674 12.33514 -0.007547 0.007169 0.001625
6.27419 10.96686 11.34448 -0.001434 0.003369 -0.004819
6.27762 11.90970 13.97679 -0.003980 -0.003851 0.000556
6.94292 12.61267 12.97587 0.000231 -0.000367 0.000406
6.92543 12.16247 11.65160 -0.000263 -0.002078 -0.002765
2.82875 8.29661 10.33235 0.444046 -0.038460 0.568747
1.00545 8.81435 8.99186 -0.430910 0.234124 -0.072014
0.87473 9.57527 10.27686 0.089411 -0.078473 -0.078670
-0.09717 10.47686 10.67909 -0.032338 0.011785 -0.027825
0.08321 11.03714 11.94725 -0.083559 0.078000 -0.006327
11.81085 10.60756 0.81083 -0.006635 0.033157 0.004905
10.42125 10.98336 0.99240 -0.001335 -0.010857 -0.001614
10.01553 12.29487 1.14956 -0.003604 0.008126 0.002747
11.00547 13.29140 1.18374 0.010245 -0.032879 -0.005169
10.96967 0.03771 1.47311 -0.060011 0.064571 0.008078
13.17063 14.19057 1.27849 -0.012955 0.009465 0.001101
12.37050 12.95575 1.07228 -0.002052 0.012538 0.001292
12.80289 11.66590 0.87605 0.002170 -0.007491 -0.004033
1.14977 10.72694 12.78773 0.032077 -0.030162 -0.015216
2.11444 9.80681 12.35906 0.029357 0.009743 0.039111
1.96471 9.25383 11.09174 0.006721 -0.072739 -0.140811
12.65326 1.80622 2.13596 0.000894 0.001996 0.003133
11.92242 2.32507 3.21704 -0.006292 -0.002492 -0.003313
12.35149 3.48152 3.86024 0.004391 0.009932 0.009014
13.78462 2.48652 1.66817 0.000461 -0.002468 -0.002585
14.21258 3.64397 2.31597 0.002169 0.006935 0.005122
13.51432 4.12208 3.42627 -0.030137 -0.064074 -0.038890
13.50946 6.42405 4.17306 0.001803 -0.034327 -0.012707
14.15713 7.37183 4.97322 -0.051645 0.018982 -0.034147
13.68610 8.68316 4.99563 0.005364 0.011338 0.009736
12.37927 6.76056 3.42820 0.007558 0.010433 0.006002
11.91624 8.07973 3.46959 0.003859 -0.006498 -0.002683
12.57043 9.04474 4.23638 0.008299 0.001892 0.004697
2.34538 6.46776 14.23056 0.010761 0.006759 0.060458
1.48648 5.87785 12.13822 0.050103 0.019345 0.152716
0.34626 6.23312 13.03324 0.001150 -0.013550 -0.012595
14.03503 6.35318 12.63878 0.002407 -0.001326 -0.000108
13.22458 6.80352 13.68480 -0.045451 0.011370 -0.004835
11.58158 8.39329 13.09957 -0.004771 0.008471 -0.002038
10.22089 8.73474 12.99915 -0.008624 -0.009210 0.002281
9.83325 10.04746 12.72480 0.006013 -0.001783 0.000498
10.82037 11.00515 12.49955 0.002137 0.010530 -0.005297
10.72419 12.44145 12.28699 -0.036323 -0.000206 -0.002243
12.95419 11.85347 12.33929 -0.132219 -0.012305 0.009967
12.18712 10.64325 12.56205 0.014760 0.034190 -0.002088
12.59181 9.35428 12.87324 -0.004934 -0.011400 0.003452
13.78425 7.08179 -0.03977 0.001250 -0.001835 0.000191
0.11272 6.97309 0.32893 0.003726 -0.002333 -0.005082
0.85837 6.52483 14.30418 0.005631 -0.000194 0.008345
12.49985 14.25050 11.88808 0.002496 0.008191 -0.001233
11.90637 0.20260 10.89610 -0.003684 0.000591 -0.002750
12.21772 1.51578 10.56583 0.006665 0.004945 -0.001769
13.54070 0.25004 12.69649 0.002317 -0.002472 -0.000311
13.84027 1.56722 12.37613 0.001563 0.004969 -0.002916
13.18604 2.20295 11.31038 -0.016645 -0.045850 0.012132
12.99325 4.16509 9.96157 -0.006063 -0.019373 0.046641
13.76992 4.33156 8.81709 -0.018812 0.020595 -0.010412
13.24817 5.06478 7.74887 -0.009595 0.000557 0.026780
11.71902 4.72503 10.07098 0.008378 0.003081 -0.010322
11.21029 5.45849 8.99476 -0.006175 0.012231 0.002009
11.97062 5.62471 7.83358 -0.004087 0.013390 -0.007707
7.40491 0.25079 2.56876 -0.002673 -0.065349 0.002147
3.74150 0.68340 12.22432 -0.072216 -0.021446 0.016062
4.93806 5.29270 6.18987 5.707851 -3.250126 -3.215771
8.71178 6.09204 1.00750 -0.010920 0.033691 0.008498
7.19766 12.67306 7.52703 0.003339 -0.008716 -0.017792
1.77398 13.05396 3.15375 -0.018250 -0.020685 0.011502
2.19321 8.09301 9.11103 0.292063 -1.146776 -1.036735
12.30368 0.54365 1.58527 0.016908 -0.003324 0.003208
2.62996 6.02880 12.92544 -0.028401 0.000955 -0.084076
12.14735 12.90559 12.18585 0.031403 -0.005388 -0.008171
4.86019 12.35332 4.72842 0.002703 0.001860 0.001141
1.13250 12.83212 7.74347 -0.001790 0.007012 -0.002947
0.57038 13.31026 10.15313 -0.003671 0.006664 0.000345
5.09487 -0.01510 8.31758 -0.000639 0.010044 0.000375
3.57998 1.35851 6.60310 0.012746 -0.003797 0.006152
5.10068 2.68095 5.10130 0.038769 0.044841 0.037039
2.72285 3.91092 0.36041 -0.002355 -0.002348 0.000390
2.08404 2.35968 13.47442 -0.000749 -0.001999 -0.000151
6.07944 0.75522 13.53267 0.000078 0.007596 -0.002422
6.72918 2.34649 0.41405 0.000216 0.003474 -0.000551
4.25784 7.90367 3.65190 0.012266 -0.008858 0.002489
5.64719 6.50148 2.12867 0.004032 0.000863 0.011528
2.95976 3.18537 2.70970 0.001425 0.002147 0.005015
1.52270 4.62496 4.17014 -0.030646 -0.023790 -0.031085
2.15269 6.97584 4.62705 -0.059817 0.072570 -0.038449
8.25551 0.28734 1.98320 -0.024529 0.000012 0.010226
8.13926 3.56649 8.27408 0.020399 0.008072 0.019135
9.46187 1.85509 12.23692 -0.011049 0.006228 -0.002603
10.34901 2.45671 14.52929 -0.002413 0.002885 0.002675
7.16085 5.52639 12.13056 -0.003032 -0.027908 -0.012021
5.49570 3.96558 11.66608 0.012839 -0.011176 0.021897
3.72219 5.00149 10.21158 0.009468 -0.039841 0.115047
8.63381 6.16078 5.57990 -0.050197 -0.028947 -0.017450
9.02101 5.04087 3.42646 -0.018236 0.001466 0.014796
7.84003 8.63836 1.35011 -0.001676 -0.002726 0.001030
7.37174 9.73422 3.54705 -0.001273 -0.000625 -0.003907
8.43259 9.19370 10.27763 0.002019 -0.004466 -0.001145
6.89787 8.73831 8.36307 0.011024 -0.010305 -0.001911
10.25872 8.80031 5.66577 -0.014009 -0.003311 0.003839
11.78514 9.23388 7.56028 -0.003492 0.002968 -0.000256
10.88532 9.43616 9.88795 -0.003113 -0.000194 0.002810
4.64877 5.64588 5.27345 0.279441 -0.080111 0.300756
10.62636 0.37756 8.29535 -0.008909 0.003978 -0.002680
14.03329 2.32655 5.98311 -0.014446 -0.006499 -0.003096
1.03854 2.28638 4.60646 0.003075 -0.007934 -0.013943
13.56774 12.70820 5.68768 -0.004754 0.004753 -0.000610
11.81855 13.55399 4.38142 -0.002332 0.000277 -0.001032
9.72032 12.24179 4.16304 -0.003825 -0.000189 0.001944
3.67200 12.46162 14.08477 0.003243 0.005181 0.001779
2.33415 13.77784 0.65058 0.000997 0.001651 0.000492
2.85322 10.63172 3.55751 0.002602 0.004669 -0.001840
4.26262 9.36874 1.91797 0.004840 0.001267 0.000362
6.28170 10.58305 10.32209 0.006537 0.000024 -0.003195
5.09212 9.31040 12.09925 0.015506 0.000848 0.012852
6.37062 12.33586 -0.01487 0.000611 0.000399 0.005046
7.49950 13.51455 13.22862 -0.002523 0.002640 -0.000965
7.42767 12.74449 10.88105 -0.000755 0.003802 -0.003917
6.32610 12.35425 7.93937 0.004463 0.006636 -0.003584
14.09941 10.70405 9.93707 -0.000325 0.004066 0.008705
9.69430 10.17071 0.99738 -0.004063 -0.003420 0.004018
8.95790 12.53447 1.28500 -0.004322 0.000011 0.003984
13.86131 11.40731 0.81621 0.001894 0.000547 0.001559
1.23233 11.21786 13.75728 0.005553 -0.000738 0.005085
2.95460 9.54994 13.00470 0.006798 0.001928 0.004579
11.79829 3.87515 4.71360 -0.011776 -0.003459 -0.001475
11.02209 1.81923 3.56058 -0.005035 0.006056 0.002350
14.34810 2.09183 0.82552 0.000329 0.001053 -0.000093
0.07040 4.21031 2.08127 0.002004 -0.002421 -0.003545
14.21254 9.42091 5.59919 -0.008699 0.011403 -0.008662
-0.01132 7.12463 5.66532 -0.019966 0.006591 -0.017572
11.86196 6.01477 2.82423 -0.011127 -0.009217 -0.001952
11.04183 8.34732 2.87706 -0.006078 -0.005211 0.004985
12.21940 10.07763 4.23454 0.001762 -0.003963 0.004433
2.50486 7.36566 8.43984 -0.336222 1.218365 0.847116
13.63405 6.19054 11.63898 -0.008708 -0.004134 0.004988
9.47047 7.96753 13.18466 -0.003592 -0.005933 0.001403
8.77757 10.32005 12.69877 -0.000034 -0.002036 0.000229
13.63994 9.08419 12.96413 -0.004192 -0.003543 0.007304
13.09780 7.43104 0.72829 -0.004832 -0.001121 -0.002312
0.51208 7.18301 1.32213 0.001825 -0.001080 -0.001691
11.71525 2.00915 9.73547 -0.010558 -0.003530 0.002459
11.07275 14.34952 10.27307 -0.004078 0.003772 -0.000001
14.00163 14.44519 13.44824 0.000515 0.002531 0.001591
14.59555 2.11545 12.93824 0.000728 -0.002659 0.002825
13.84873 5.21437 6.85150 -0.029998 -0.004686 -0.026530
14.77693 3.91491 8.78749 -0.016958 -0.039980 0.022308
11.14427 4.59156 10.98905 -0.007954 -0.006805 -0.002662
10.22398 5.91877 9.07192 -0.003263 -0.016885 -0.006965
11.57888 6.21367 7.00378 -0.008343 -0.005789 0.001467
3.57138 6.03858 12.54076 0.026921 -0.042859 -0.000310
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 7 DIRECTION 1 : -1.895 0.967 0.030
rigid augmentation : -0.635 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -7.260 0.967 0.030
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 20/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 23( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11846133
-V(xc)+E(xc) XCENC = 0.14456215
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26776000
---------------------------------------------------
free energy TOTEN = -0.24165917 eV
energy without entropy = -0.24165917
----------------------------------------- Iteration 23( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14283E+01 rms(broyden)= 0.14018E+01
rms(prec ) = 0.15254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11846133
-V(xc)+E(xc) XCENC = 0.14456215
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25081614
---------------------------------------------------
free energy TOTEN = -0.22471532 eV
energy without entropy = -0.22471532
----------------------------------------- Iteration 23( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483190; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483241; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.68345E+00 rms(broyden)= 0.68122E+00
rms(prec ) = 0.73620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
1.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12926441
-V(xc)+E(xc) XCENC = 0.15675083
PAW double counting = 0.00843544 -0.00844016
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24115311
---------------------------------------------------
free energy TOTEN = -0.21367142 eV
energy without entropy = -0.21367142
----------------------------------------- Iteration 23( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483172; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483259; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.25440E+00 rms(broyden)= 0.25399E+00
rms(prec ) = 0.27029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
0.8647 2.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13758425
-V(xc)+E(xc) XCENC = 0.16561827
PAW double counting = 0.03268132 -0.03269096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23416675
---------------------------------------------------
free energy TOTEN = -0.20614237 eV
energy without entropy = -0.20614237
----------------------------------------- Iteration 23( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483157; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483275; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.96412E-01 rms(broyden)= 0.96329E-01
rms(prec ) = 0.10707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
2.3331 0.8213 1.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13933464
-V(xc)+E(xc) XCENC = 0.16768165
PAW double counting = 0.04734543 -0.04735895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23278193
---------------------------------------------------
free energy TOTEN = -0.20444844 eV
energy without entropy = -0.20444844
----------------------------------------- Iteration 23( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483292; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.23808E-01 rms(broyden)= 0.23770E-01
rms(prec ) = 0.32810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.4260 1.6763 0.8346 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13898117
-V(xc)+E(xc) XCENC = 0.16726648
PAW double counting = 0.05558306 -0.05559850
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23303386
---------------------------------------------------
free energy TOTEN = -0.20476399 eV
energy without entropy = -0.20476399
----------------------------------------- Iteration 23( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483124; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11496E-01 rms(broyden)= 0.11484E-01
rms(prec ) = 0.18881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.5475 1.9120 1.4343 0.8302 0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895563
-V(xc)+E(xc) XCENC = 0.16716050
PAW double counting = 0.05662823 -0.05664386
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23302761
---------------------------------------------------
free energy TOTEN = -0.20483837 eV
energy without entropy = -0.20483837
----------------------------------------- Iteration 23( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483113; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483318; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.59226E-02 rms(broyden)= 0.59162E-02
rms(prec ) = 0.11337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5857 2.0731 1.3695 1.3695 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13891329
-V(xc)+E(xc) XCENC = 0.16706048
PAW double counting = 0.05701799 -0.05703373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23304021
---------------------------------------------------
free energy TOTEN = -0.20490876 eV
energy without entropy = -0.20490876
----------------------------------------- Iteration 23( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483095; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483336; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37661E-02 rms(broyden)= 0.37623E-02
rms(prec ) = 0.70398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
2.9973 2.4857 1.7456 1.3056 0.9006 0.9006 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13891939
-V(xc)+E(xc) XCENC = 0.16703956
PAW double counting = 0.05697289 -0.05698863
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23302039
---------------------------------------------------
free energy TOTEN = -0.20491596 eV
energy without entropy = -0.20491596
----------------------------------------- Iteration 23( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483093; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483338; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26065E-02 rms(broyden)= 0.25932E-02
rms(prec ) = 0.37150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
3.6178 2.5333 1.8025 1.1957 1.1957 0.8185 0.7925 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895280
-V(xc)+E(xc) XCENC = 0.16704502
PAW double counting = 0.05687955 -0.05689524
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23297789
---------------------------------------------------
free energy TOTEN = -0.20490136 eV
energy without entropy = -0.20490136
----------------------------------------- Iteration 23( 11) ---------------------------------------
BZINTS: Fermi energy: -0.483082; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483349; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13662E-02 rms(broyden)= 0.13598E-02
rms(prec ) = 0.19139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
4.3833 2.5923 1.9327 1.7159 1.2370 0.9361 0.9146 0.7599 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895983
-V(xc)+E(xc) XCENC = 0.16704441
PAW double counting = 0.05684532 -0.05686100
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23296728
---------------------------------------------------
free energy TOTEN = -0.20489838 eV
energy without entropy = -0.20489838
----------------------------------------- Iteration 23( 12) ---------------------------------------
BZINTS: Fermi energy: -0.483080; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483351; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.58043E-03 rms(broyden)= 0.57938E-03
rms(prec ) = 0.83516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
4.9467 2.6206 2.3245 1.7359 1.2058 1.2058 0.8788 0.8788 0.7477 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895683
-V(xc)+E(xc) XCENC = 0.16703912
PAW double counting = 0.05682745 -0.05684315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23297022
---------------------------------------------------
free energy TOTEN = -0.20490363 eV
energy without entropy = -0.20490363
----------------------------------------- Iteration 23( 13) ---------------------------------------
BZINTS: Fermi energy: -0.483079; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483353; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24171E-03 rms(broyden)= 0.24109E-03
rms(prec ) = 0.39064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
5.2126 2.7710 2.5164 1.7823 1.5199 1.2019 1.0344 0.8539 0.8539 0.7433
0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895792
-V(xc)+E(xc) XCENC = 0.16703932
PAW double counting = 0.05683269 -0.05684839
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23296826
---------------------------------------------------
free energy TOTEN = -0.20490256 eV
energy without entropy = -0.20490256
----------------------------------------- Iteration 23( 14) ---------------------------------------
BZINTS: Fermi energy: -0.483078; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483353; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12124E-03 rms(broyden)= 0.12106E-03
rms(prec ) = 0.19046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
5.4078 3.0728 2.5492 1.9251 1.6924 1.2508 1.0907 0.8900 0.8900 0.7735
0.7118 0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895669
-V(xc)+E(xc) XCENC = 0.16703795
PAW double counting = 0.05683311 -0.05684880
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23296904
---------------------------------------------------
free energy TOTEN = -0.20490347 eV
energy without entropy = -0.20490347
----------------------------------------- Iteration 23( 15) ---------------------------------------
BZINTS: Fermi energy: -0.483077; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483354; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.61730E-04 rms(broyden)= 0.61635E-04
rms(prec ) = 0.98043E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
5.5239 3.4062 2.5771 2.1926 1.7807 1.4027 1.1324 1.1324 0.8724 0.8724
0.5046 0.7538 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13895623
-V(xc)+E(xc) XCENC = 0.16703754
PAW double counting = 0.05683239 -0.05684810
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23296963
---------------------------------------------------
free energy TOTEN = -0.20490403 eV
energy without entropy = -0.20490403
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.1058 0.00000
2 -0.0122 0.00000
3 -0.0244 0.00000
4 0.0251 0.00000
5 -0.3291 0.00000
6 -0.0063 0.00000
7 0.0193 0.00000
8 -0.0342 0.00000
9 0.6232 0.00000
10 -0.0443 0.00000
11 0.0456 0.00000
12 -0.0034 0.00000
13 1.8014 0.00000
14 1.1101 0.00000
15 -0.0259 0.00000
16 0.0223 0.00000
17 0.0150 0.00000
18 -0.0887 0.00000
19 0.0070 0.00000
20 0.4641 0.00000
21 -0.0442 0.00000
22 0.0261 0.00000
23 0.9661 0.00000
24 0.9869 0.00000
25 0.0526 0.00000
26 0.0146 0.00000
27 -0.0866 0.00000
28 0.0042 0.00000
29 -0.0776 0.00000
30 0.0372 0.00000
31 0.0373 0.00000
32 -0.0401 0.00000
33 0.5508 0.00000
34 0.0160 0.00000
35 -0.0222 0.00000
36 -0.0713 0.00000
37 0.0292 0.00000
38 -0.0141 0.00000
39 0.0068 0.00000
40 -0.0674 0.00000
41 0.0281 0.00000
42 0.3219 0.00000
43 -0.0179 0.00000
44 -0.0062 0.00000
45 -0.2963 0.00000
46 0.0370 0.00000
47 -0.0110 0.00000
48 -0.3801 0.00000
49 0.0159 0.00000
50 -0.0691 0.00000
51 0.0087 0.00000
52 -0.0347 0.00000
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54 0.0332 0.00000
55 -0.0574 0.00000
56 -0.0174 0.00000
57 0.0223 0.00000
58 0.0359 0.00000
59 -0.0513 0.00000
60 0.0383 0.00000
61 0.0341 0.00000
62 0.2847 0.00000
63 -0.0045 0.00000
64 -0.0260 0.00000
65 -0.2773 0.00000
66 0.2759 0.00000
67 0.0607 0.00000
68 -0.0167 0.00000
69 0.0317 0.00000
70 -0.0143 0.00000
71 -0.0034 0.00000
72 -0.4600 0.00000
73 0.0343 0.00000
74 -0.1102 0.00000
75 -0.2313 0.00000
76 0.0140 0.00000
77 -0.0027 0.00000
78 0.0073 0.00000
79 -0.0625 0.00000
80 -0.2338 0.00000
81 0.0149 0.00000
82 -0.0302 0.00000
83 0.0257 0.00000
84 -0.0192 0.00000
85 -0.0320 0.00000
86 -0.0075 0.00000
87 -0.1062 0.00000
88 0.0196 0.00000
89 0.0517 0.00000
90 0.0966 0.00000
91 -0.0139 0.00000
92 -0.0512 0.00000
93 -0.0037 0.00000
94 0.0115 0.00000
95 0.0306 0.00000
96 0.0979 0.00000
97 -0.0139 0.00000
98 0.0491 0.00000
99 0.0240 0.00000
100 -0.1388 0.00000
101 0.0243 0.00000
102 0.0237 0.00000
103 -0.0007 0.00000
104 -0.1871 0.00000
105 -0.0277 0.00000
106 0.1265 0.00000
107 0.1587 0.00000
108 -0.0145 0.00000
109 -0.0435 0.00000
110 0.0400 0.00000
111 -0.5587 0.00000
112 0.0058 0.00000
113 -0.1189 0.00000
114 -0.1554 0.00000
115 0.0556 0.00000
116 -0.0028 0.00000
117 0.0481 0.00000
118 0.0542 0.00000
119 -0.4758 0.00000
120 -0.0749 0.00000
121 0.1042 0.00000
122 0.1356 0.00000
123 -0.0236 0.00000
124 0.0015 0.00000
125 0.0186 0.00000
126 -0.2650 0.00000
127 -0.0491 0.00000
128 0.0252 0.00000
129 -0.1102 0.00000
130 0.1616 0.00000
131 0.0045 0.00000
132 -0.0262 0.00000
133 -0.0073 0.00000
134 0.0180 0.00000
135 0.0432 0.00000
136 0.1031 0.00000
137 0.0900 0.00000
138 0.0411 0.00000
139 0.0936 0.00000
140 -0.0097 0.00000
141 -0.0044 0.00000
142 0.0049 0.00000
143 0.0089 0.00000
144 -0.0340 0.00000
145 0.1231 0.00000
146 -0.2861 0.00000
147 0.0143 0.00000
148 -0.0910 0.00000
149 -0.0152 0.00000
150 0.0369 0.00000
151 0.0146 0.00000
152 -0.1806 0.00000
153 -0.0830 0.00000
154 -0.1110 0.00000
155 0.0615 0.00000
156 0.0040 0.00000
157 0.0211 0.00000
158 0.0199 0.00000
159 -0.0004 0.00000
160 -0.0260 0.00000
161 -0.1953 0.00000
162 0.0135 0.00000
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164 -0.0148 0.00000
165 0.0055 0.00000
166 -0.1768 0.00000
167 -0.0170 0.00000
168 0.1548 0.00000
169 0.1470 0.00000
170 0.0241 0.00000
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172 0.0492 0.00000
173 0.0224 0.00000
174 0.0240 0.00000
175 -0.0180 0.00000
176 -0.0417 0.00000
177 0.0847 0.00000
178 0.0114 0.00000
179 0.0717 0.00000
180 -0.0633 0.00000
181 -0.1241 0.00000
182 0.0675 0.00000
183 0.0135 0.00000
184 0.1800 0.00000
185 -0.0117 0.00000
186 -0.0348 0.00000
187 -0.2635 0.00000
188 -0.0331 0.00000
189 -0.0015 0.00000
190 0.0201 0.00000
191 0.0917 0.00000
192 -0.0154 0.00000
193 0.0048 0.00000
194 -0.0545 0.00000
195 0.0461 0.00000
196 0.0718 0.00000
197 0.0109 0.00000
198 0.0415 0.00000
199 -0.0233 0.00000
200 -0.0759 0.00000
201 -0.0382 0.00000
202 -0.0185 0.00000
203 -0.0027 0.00000
204 0.0262 0.00000
205 0.0048 0.00000
206 0.1002 0.00000
207 0.1312 0.00000
208 0.0092 0.00000
209 0.0386 0.00000
210 0.0905 0.00000
211 -0.0032 0.00000
212 0.0290 0.00000
213 0.0509 0.00000
214 -0.0122 0.00000
215 0.0034 0.00000
216 0.1517 0.00000
217 -0.2696 0.00000
218 -0.0149 0.00000
219 0.1402 0.00000
220 0.0125 0.00000
221 -0.0100 0.00000
222 -0.0109 0.00000
223 -0.0066 0.00000
224 0.0110 0.00000
225 -0.0196 0.00000
226 0.0273 0.00000
227 0.0329 0.00000
228 0.0150 0.00000
229 0.1681 0.00000
230 0.0057 0.00000
231 -0.0082 0.00000
232 0.0177 0.00000
233 0.0085 0.00000
234 -0.0489 0.00000
235 0.0421 0.00000
236 0.0321 0.00000
237 0.0117 0.00000
238 -0.0372 0.00000
239 -0.1705 0.00000
240 -0.0052 0.00000
241 -0.0594 0.00000
242 -0.0398 0.00000
243 0.0135 0.00000
244 0.0116 0.00000
245 -0.0209 0.00000
246 0.0191 0.00000
247 0.0776 0.00000
248 0.0095 0.00000
249 0.2601 0.00000
250 0.0016 0.00000
251 0.0186 0.00000
252 0.0134 0.00000
253 0.0755 0.00000
254 -0.0205 0.00000
255 0.0300 0.00000
256 0.0155 0.00000
257 0.0088 0.00000
258 0.0025 0.00000
259 -0.0157 0.00000
260 -0.0368 0.00000
261 0.0416 0.00000
262 -0.0094 0.00000
263 0.0210 0.00000
264 -0.0317 0.00000
265 0.0070 0.00000
266 0.0041 0.00000
267 -0.0689 0.00000
268 -0.0268 0.00000
269 -0.0272 0.00000
270 0.0947 0.00000
271 0.0273 0.00000
272 -0.0173 0.00000
273 -0.0097 0.00000
274 -0.0243 0.00000
275 -0.0065 0.00000
276 0.0311 0.00000
277 -0.0292 0.00000
278 0.1940 0.00000
279 0.0761 0.00000
280 0.0508 0.00000
281 0.0032 0.00000
282 0.0850 0.00000
283 0.0487 0.00000
284 0.0753 0.00000
285 0.0546 0.00000
286 -0.0003 0.00000
287 0.0296 0.00000
288 0.0181 0.00000
289 -0.0104 0.00000
290 0.0528 0.00000
291 0.0149 0.00000
292 0.1222 0.00000
293 0.0620 0.00000
294 0.1266 0.00000
295 0.1044 0.00000
296 0.0227 0.00000
297 0.0161 0.00000
298 -0.0271 0.00000
299 0.4531 0.00000
300 0.0713 0.00000
301 0.0725 0.00000
302 0.0673 0.00000
303 0.0629 0.00000
304 0.1603 0.00000
305 -0.0120 0.00000
306 0.0041 0.00000
307 0.0010 0.00000
308 -0.0664 0.00000
309 0.0456 0.00000
310 0.0872 0.00000
311 0.0012 0.00000
312 -0.0111 0.00000
313 0.0138 0.00000
314 -0.0487 0.00000
315 0.0179 0.00000
316 0.0374 0.00000
317 -0.0634 0.00000
318 0.0387 0.00000
319 -0.0101 0.00000
320 -0.0212 0.00000
321 0.0085 0.00000
322 -0.0870 0.00000
323 -0.1175 0.00000
324 0.0313 0.00000
325 -0.0028 0.00000
326 -0.0266 0.00000
327 -0.0596 0.00000
328 0.0109 0.00000
329 -0.0242 0.00000
330 -0.0991 0.00000
331 -0.0386 0.00000
332 -0.0005 0.00000
333 -0.0054 0.00000
334 0.0049 0.00000
335 -0.0041 0.00000
336 0.0029 0.00000
337 -0.0191 0.00000
338 -0.0393 0.00000
339 -0.0029 0.00000
340 0.0107 0.00000
341 0.0030 0.00000
342 -0.1737 0.00000
343 -0.0401 0.00000
344 0.0064 0.00000
345 0.0088 0.00000
346 0.0150 0.00000
347 0.0070 0.00000
348 -0.1015 0.00000
349 -0.0154 0.00000
350 -0.0069 0.00000
351 0.0021 0.00000
352 -0.0843 0.00000
353 0.0059 0.00000
354 0.0255 0.00000
355 -0.0112 0.00000
356 0.0416 0.00000
357 -0.0128 0.00000
358 0.0052 0.00000
359 -0.0005 0.00000
360 -0.0040 0.00000
361 0.0342 0.00000
362 0.0389 0.00000
363 0.0248 0.00000
364 -0.0262 0.00000
365 0.0461 0.00000
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567 -0.0116 0.00000
568 -0.0616 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 7 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
-35.49216 18.10580 -0.09990
18.10557 -8.28511 2.33831
-0.10039 2.33814 -1.35145
POSITION FORCE-CONSTANT FOR ION 7 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.017444 0.069805 0.020373
6.91212 12.64202 2.47850 -0.002444 0.008713 0.009191
3.30114 13.37095 6.54526 0.032121 0.023230 -0.030928
1.58211 14.48371 12.77615 0.034617 0.022864 -0.022521
5.66537 1.17627 10.96933 0.054422 0.062858 -0.015480
5.21834 4.06796 1.48534 0.020360 -0.026437 -0.020363
3.10052 6.07421 7.38022 28.129242 -18.648633 -1.512816
7.00621 4.35706 5.61532 -0.402084 0.349045 0.169673
7.95648 3.23705 10.79214 -0.202468 0.136035 -0.341054
10.46410 4.64492 1.65089 -0.033078 -0.005062 -0.032843
7.14046 7.15171 14.59836 0.022024 -0.034471 -0.001468
7.56563 8.55524 5.89892 -0.002349 -0.023869 -0.061366
7.08709 11.41785 5.56091 -0.036597 -0.049867 -0.058805
7.87589 14.15857 9.20561 -0.015968 0.064736 0.076051
12.55273 0.37948 6.64386 -0.014509 -0.003394 0.003114
2.68650 0.52679 2.77040 0.017087 0.020354 -0.003259
0.46815 11.32224 4.06449 0.000491 0.034566 -0.009331
4.82497 10.05974 14.58369 0.004022 0.008668 0.015328
3.88877 7.78641 10.68470 0.252105 -0.110676 0.225177
0.24402 8.81852 8.03446 -0.219682 0.064005 -0.127470
12.14378 9.39982 0.59570 -0.009880 0.008254 0.006612
9.96516 0.75406 1.54958 -0.040454 0.033951 0.002683
14.38940 14.31921 1.27489 -0.000489 0.006749 0.001663
14.08625 5.15619 4.15751 0.001365 -0.036922 -0.010754
3.26092 6.85370 0.04397 0.026066 -0.001536 0.029506
1.46944 5.54052 10.95839 0.017810 -0.066382 0.000023
11.87646 7.09844 13.40931 -0.014282 -0.004448 -0.000681
9.80663 13.22778 12.20053 -0.007822 0.006296 -0.001943
14.26176 12.03870 12.26813 -0.179939 0.082715 0.027662
13.56389 3.49200 11.05340 -0.000893 0.013796 -0.008560
6.94073 1.39539 3.23779 -0.007346 -0.088187 -0.015459
6.69807 13.76927 2.91821 -0.002282 -0.039768 -0.009204
5.73006 14.19730 3.98090 -0.013174 0.000450 0.012226
4.89931 13.43949 4.79360 0.008214 0.001911 -0.010723
4.14177 14.13787 5.74256 -0.033353 -0.029048 0.031321
3.08834 13.71051 7.86363 -0.013692 -0.001609 0.015967
1.84945 13.32218 8.40267 0.002468 0.009911 -0.005811
1.54259 13.57888 9.74126 -0.005789 0.004909 -0.000865
2.49606 14.22376 10.52246 0.002232 0.000564 -0.006209
2.52949 -0.01532 12.00083 -0.059366 -0.035878 0.008012
4.56728 0.65488 11.07201 -0.093265 -0.050525 0.024464
3.72340 14.60059 9.97406 0.006038 0.004075 0.013232
4.05908 14.35418 8.65308 -0.001404 0.002387 -0.006169
4.22965 0.85440 5.88760 0.005205 0.018275 0.001733
5.07414 1.59449 5.05825 0.003349 -0.027553 0.008056
5.88016 0.90440 4.16291 0.012882 0.013520 -0.009690
4.04391 1.46060 13.38077 0.003101 -0.000557 -0.004729
3.08155 2.32560 13.91170 -0.001309 0.003180 0.000436
3.39216 3.15733 14.98597 -0.002532 -0.000036 0.000857
5.32635 1.42589 13.94171 0.005188 -0.000354 -0.003862
5.73010 2.34468 -0.02139 0.000868 0.002380 -0.003129
4.76818 3.21885 0.50108 -0.000996 0.009941 0.004322
4.36192 4.78614 2.30430 -0.021968 0.001586 0.006080
4.74635 6.09826 2.58849 0.012068 -0.016210 -0.002318
3.95336 6.87997 3.42936 0.023587 -0.007644 0.020459
3.22089 4.22932 2.89355 0.028674 -0.028511 -0.009134
2.42816 5.03247 3.72017 0.020124 0.009793 0.004295
2.77735 6.36095 3.98043 -0.069183 0.028954 0.031317
4.18722 5.48975 7.34636 -21.914575 18.394866 -0.098608
6.16769 4.66812 6.44669 0.528731 -0.974165 0.312767
6.18888 4.44474 7.91424 0.093954 -0.174102 -0.510856
7.18922 3.89859 8.69198 -0.124160 0.127028 -0.143579
6.93271 3.79430 10.06494 0.149471 -0.193066 0.294093
8.27940 3.64007 12.06486 0.049563 0.029994 0.251529
9.16911 2.78014 12.73449 -0.032712 -0.000048 -0.054095
9.65997 3.11174 13.99701 0.001213 0.012220 0.024242
9.20100 4.28941 14.57782 -0.012882 -0.022941 -0.060422
9.59567 4.97547 0.85859 0.030266 0.034581 0.070119
7.91384 6.23031 14.83245 -0.031219 0.050571 0.007861
8.29243 5.11441 13.92044 0.007619 -0.004717 0.008942
7.83424 4.84145 12.64225 -0.001660 -0.040422 -0.044594
5.68755 4.15554 10.61083 -0.071721 0.131173 -0.032149
4.69421 4.71898 9.80326 0.021859 -0.014209 0.374606
4.97468 4.88772 8.45116 -2.942379 0.161329 -0.770602
8.50706 6.78048 2.23805 -0.000422 0.006374 -0.000163
8.71780 6.08333 3.43724 -0.002517 -0.011367 -0.002543
8.48207 6.70954 4.65263 -0.010308 -0.011320 -0.022715
8.03896 8.10350 2.27579 -0.001372 -0.004968 0.004279
7.76342 8.71700 3.50377 0.005297 -0.007532 -0.009398
7.98211 8.00951 4.68533 -0.022053 0.038806 0.051467
8.48382 8.75262 6.90546 0.033948 0.006108 0.037828
7.97079 8.86115 8.20508 -0.027011 -0.013127 -0.003220
8.83820 9.11272 9.26833 0.010778 -0.003375 -0.002419
9.85753 8.89302 6.67462 -0.012298 -0.002578 -0.006479
10.71366 9.14193 7.75034 0.013256 0.001440 0.001231
10.21227 9.25451 9.04918 -0.000583 -0.000751 0.000019
7.67737 12.20295 6.28514 0.010756 0.000274 0.002435
8.06017 13.58301 8.14076 -0.000249 -0.037098 -0.041960
9.22149 13.69194 7.21567 -0.001253 0.000419 0.001280
10.38020 14.42573 7.36775 -0.003758 0.002742 -0.002193
11.34088 14.32653 6.35053 0.013058 0.005751 -0.002159
13.70055 0.20899 5.88957 0.012314 -0.001838 -0.008628
14.41266 1.38070 5.59799 -0.003073 0.001702 0.003375
0.50689 1.37485 4.87741 0.000931 -0.003185 0.001785
0.89014 0.13834 4.37228 -0.001112 0.002057 0.001243
1.85046 14.46794 3.30568 -0.013809 -0.042011 0.000185
0.77016 12.50477 3.97863 -0.012689 -0.045533 0.004794
0.15316 13.65735 4.68623 -0.004672 0.004935 0.003814
14.07981 13.63040 5.41563 -0.002247 0.001135 -0.001168
11.08902 13.57298 5.18823 -0.000693 0.000064 -0.001529
9.90671 12.83559 5.05902 0.000824 0.000913 0.000009
8.98540 12.88315 6.09810 0.001219 0.000274 -0.000776
2.53959 12.30345 2.22215 0.007378 -0.005647 -0.009692
2.76837 12.82412 0.94389 0.006330 -0.001245 -0.002993
3.56150 12.12014 0.04317 0.003072 0.007638 0.004200
3.06214 11.05144 2.57489 -0.002755 -0.001951 0.011257
3.84682 10.34344 1.66831 -0.000585 0.005477 -0.001884
4.12117 10.89201 0.41539 0.005504 -0.005379 -0.011263
5.56852 10.75286 13.63444 0.000842 0.000765 -0.010620
5.59821 10.24674 12.33514 0.009434 -0.008066 0.003120
6.27419 10.96686 11.34448 0.003312 -0.004386 0.001277
6.27762 11.90970 13.97679 -0.000127 0.002224 0.003316
6.94292 12.61267 12.97587 -0.001108 0.003338 -0.002540
6.92543 12.16247 11.65160 -0.001025 0.003284 0.003780
2.82875 8.29661 10.33235 -0.531881 0.070125 -0.665275
1.00545 8.81435 8.99186 0.648987 -0.221569 0.303956
0.87473 9.57527 10.27686 -0.132541 0.134060 0.089986
-0.09717 10.47686 10.67909 0.038502 -0.002767 0.045901
0.08321 11.03714 11.94725 0.093851 -0.088463 0.008449
11.81085 10.60756 0.81083 0.003275 -0.020197 -0.003592
10.42125 10.98336 0.99240 -0.000983 0.009687 0.005069
10.01553 12.29487 1.14956 -0.000348 -0.008583 -0.001068
11.00547 13.29140 1.18374 -0.007335 0.035815 0.006144
10.96967 0.03771 1.47311 0.032211 -0.063530 -0.007235
13.17063 14.19057 1.27849 0.004635 -0.014480 -0.003175
12.37050 12.95575 1.07228 0.003774 -0.004142 0.001019
12.80289 11.66590 0.87605 0.001928 0.005913 0.001849
1.14977 10.72694 12.78773 -0.041086 0.040568 0.023348
2.11444 9.80681 12.35906 -0.040686 -0.005910 -0.045874
1.96471 9.25383 11.09174 -0.008841 0.106261 0.184430
12.65326 1.80622 2.13596 -0.003125 -0.010624 -0.005630
11.92242 2.32507 3.21704 0.001708 0.002710 0.002472
12.35149 3.48152 3.86024 -0.002448 -0.004460 -0.005179
13.78462 2.48652 1.66817 -0.000100 0.001308 0.000462
14.21258 3.64397 2.31597 -0.001427 -0.003538 -0.000749
13.51432 4.12208 3.42627 0.011944 0.022466 0.012827
13.50946 6.42405 4.17306 -0.010796 0.043746 0.007365
14.15713 7.37183 4.97322 0.009411 -0.020002 0.003269
13.68610 8.68316 4.99563 0.002013 0.006376 -0.000494
12.37927 6.76056 3.42820 -0.005483 -0.011075 -0.004129
11.91624 8.07973 3.46959 -0.006171 0.003577 0.001147
12.57043 9.04474 4.23638 -0.003155 -0.009857 -0.003957
2.34538 6.46776 14.23056 -0.008598 0.002116 -0.030358
1.48648 5.87785 12.13822 -0.003150 0.015570 -0.033786
0.34626 6.23312 13.03324 -0.000749 0.003172 -0.002713
14.03503 6.35318 12.63878 -0.000560 -0.003263 0.001936
13.22458 6.80352 13.68480 0.020651 -0.005615 0.002238
11.58158 8.39329 13.09957 -0.003593 0.012450 -0.002646
10.22089 8.73474 12.99915 0.008995 0.002155 -0.001873
9.83325 10.04746 12.72480 -0.006980 0.004766 -0.002367
10.82037 11.00515 12.49955 0.002153 -0.014754 0.004937
10.72419 12.44145 12.28699 0.023605 0.010465 -0.000439
12.95419 11.85347 12.33929 0.157753 0.010032 -0.012271
12.18712 10.64325 12.56205 -0.019627 -0.027743 -0.001255
12.59181 9.35428 12.87324 0.000414 0.006329 -0.000813
13.78425 7.08179 -0.03977 -0.000908 -0.000442 -0.001288
0.11272 6.97309 0.32893 -0.000402 -0.001350 0.000014
0.85837 6.52483 14.30418 -0.001809 -0.000851 -0.003869
12.49985 14.25050 11.88808 -0.001655 -0.006696 -0.000510
11.90637 0.20260 10.89610 0.003522 -0.007082 0.004650
12.21772 1.51578 10.56583 -0.000175 0.005646 0.003919
13.54070 0.25004 12.69649 -0.005183 -0.002551 -0.001084
13.84027 1.56722 12.37613 -0.001406 0.003771 -0.004456
13.18604 2.20295 11.31038 -0.000834 -0.004972 0.000832
12.99325 4.16509 9.96157 0.011356 -0.008291 0.008886
13.76992 4.33156 8.81709 -0.014684 0.005343 -0.003739
13.24817 5.06478 7.74887 0.002386 -0.005445 -0.004849
11.71902 4.72503 10.07098 -0.004067 -0.003232 -0.002851
11.21029 5.45849 8.99476 0.003728 -0.011848 -0.003677
11.97062 5.62471 7.83358 -0.003723 -0.005287 -0.004379
7.40491 0.25079 2.56876 -0.006308 0.047299 0.007172
3.74150 0.68340 12.22432 0.055248 0.019628 -0.014372
4.93806 5.29270 6.18987 -3.220123 -0.131132 1.662883
8.71178 6.09204 1.00750 0.009137 -0.031296 -0.013251
7.19766 12.67306 7.52703 0.000486 0.015931 0.013579
1.77398 13.05396 3.15375 0.008303 0.029861 -0.000100
2.19321 8.09301 9.11103 -0.835030 1.342672 1.319391
12.30368 0.54365 1.58527 -0.002285 0.015186 -0.001493
2.62996 6.02880 12.92544 -0.000835 -0.024256 0.030300
12.14735 12.90559 12.18585 -0.039573 0.004823 0.009339
4.86019 12.35332 4.72842 -0.003228 -0.002193 0.001705
1.13250 12.83212 7.74347 0.004809 -0.008557 0.005575
0.57038 13.31026 10.15313 0.006607 -0.008416 -0.001040
5.09487 -0.01510 8.31758 0.001672 -0.009303 -0.000070
3.57998 1.35851 6.60310 -0.006334 -0.009145 -0.001480
5.10068 2.68095 5.10130 -0.015345 -0.018151 -0.021298
2.72285 3.91092 0.36041 0.001440 0.000669 -0.001817
2.08404 2.35968 13.47442 -0.000331 -0.000249 0.001140
6.07944 0.75522 13.53267 -0.001007 -0.006026 0.001851
6.72918 2.34649 0.41405 0.000030 -0.002695 0.000364
4.25784 7.90367 3.65190 -0.011896 -0.006519 0.011805
5.64719 6.50148 2.12867 -0.000940 0.000860 -0.007330
2.95976 3.18537 2.70970 0.000818 -0.003959 -0.004663
1.52270 4.62496 4.17014 -0.011224 0.002537 -0.006829
2.15269 6.97584 4.62705 0.057640 -0.020630 0.016578
8.25551 0.28734 1.98320 0.018081 -0.000279 -0.008184
8.13926 3.56649 8.27408 -0.003357 0.059684 -0.015469
9.46187 1.85509 12.23692 0.005932 -0.004178 0.002580
10.34901 2.45671 14.52929 -0.000284 -0.001795 -0.002625
7.16085 5.52639 12.13056 0.001474 0.020501 0.009854
5.49570 3.96558 11.66608 -0.006764 0.008312 -0.017268
3.72219 5.00149 10.21158 -0.009475 -0.033154 -0.045029
8.63381 6.16078 5.57990 0.026508 0.016685 0.006723
9.02101 5.04087 3.42646 0.009670 -0.000935 -0.008284
7.84003 8.63836 1.35011 0.001168 0.001002 0.000271
7.37174 9.73422 3.54705 -0.000023 -0.002519 0.002653
8.43259 9.19370 10.27763 -0.002976 0.002669 -0.000883
6.89787 8.73831 8.36307 -0.009851 0.004456 -0.004279
10.25872 8.80031 5.66577 0.007354 0.002281 -0.001978
11.78514 9.23388 7.56028 0.001624 -0.000965 0.002235
10.88532 9.43616 9.88795 0.002745 0.000488 -0.004216
4.64877 5.64588 5.27345 -0.083075 0.306821 -0.059688
10.62636 0.37756 8.29535 0.005098 -0.003408 0.002382
14.03329 2.32655 5.98311 -0.000784 0.001118 -0.001317
1.03854 2.28638 4.60646 -0.002217 0.001918 -0.004584
13.56774 12.70820 5.68768 0.003655 -0.002530 0.000978
11.81855 13.55399 4.38142 0.000248 -0.001018 -0.000199
9.72032 12.24179 4.16304 0.002085 -0.000331 -0.001299
3.67200 12.46162 14.08477 -0.003756 -0.006515 -0.000584
2.33415 13.77784 0.65058 -0.001453 -0.002018 -0.001322
2.85322 10.63172 3.55751 0.000168 -0.004538 0.002776
4.26262 9.36874 1.91797 -0.003039 0.000246 0.000736
6.28170 10.58305 10.32209 -0.008195 -0.002165 0.002629
5.09212 9.31040 12.09925 -0.015865 -0.003055 -0.015932
6.37062 12.33586 -0.01487 -0.000386 0.000110 -0.002586
7.49950 13.51455 13.22862 0.002772 -0.000190 0.001764
7.42767 12.74449 10.88105 0.000971 -0.002849 0.002102
6.32610 12.35425 7.93937 -0.004473 -0.011415 0.003155
14.09941 10.70405 9.93707 -0.003795 -0.001956 -0.010866
9.69430 10.17071 0.99738 0.000782 0.000983 -0.002941
8.95790 12.53447 1.28500 0.002279 -0.000647 -0.003426
13.86131 11.40731 0.81621 -0.000708 -0.000694 -0.002540
1.23233 11.21786 13.75728 -0.007911 0.002708 -0.003022
2.95460 9.54994 13.00470 -0.004417 -0.001701 -0.004755
11.79829 3.87515 4.71360 0.004295 0.002525 0.000561
11.02209 1.81923 3.56058 0.001819 -0.004368 -0.001925
14.34810 2.09183 0.82552 -0.000543 -0.001524 -0.000324
0.07040 4.21031 2.08127 -0.001799 0.001911 -0.000232
14.21254 9.42091 5.59919 0.007373 -0.012532 0.008456
-0.01132 7.12463 5.66532 0.011252 0.017711 0.009810
11.86196 6.01477 2.82423 0.005551 0.004635 0.000209
11.04183 8.34732 2.87706 0.002123 0.002083 -0.003873
12.21940 10.07763 4.23454 -0.000916 0.001685 -0.002194
2.50486 7.36566 8.43984 0.820822 -0.803907 -0.731870
13.63405 6.19054 11.63898 0.005686 0.006746 -0.000343
9.47047 7.96753 13.18466 -0.000063 0.003123 -0.001251
8.77757 10.32005 12.69877 -0.001614 0.000837 -0.000839
13.63994 9.08419 12.96413 0.003911 0.006540 -0.009053
13.09780 7.43104 0.72829 0.001730 0.001938 0.000560
0.51208 7.18301 1.32213 -0.000964 0.002018 -0.000304
11.71525 2.00915 9.73547 0.004124 0.000458 -0.002570
11.07275 14.34952 10.27307 0.002382 -0.003099 -0.000224
14.00163 14.44519 13.44824 -0.000450 -0.002679 -0.002230
14.59555 2.11545 12.93824 -0.000080 0.001554 -0.000848
13.84873 5.21437 6.85150 -0.000125 0.008402 0.003613
14.77693 3.91491 8.78749 -0.004491 0.003309 0.003191
11.14427 4.59156 10.98905 0.006279 0.002658 0.002537
10.22398 5.91877 9.07192 0.001303 0.012898 0.002041
11.57888 6.21367 7.00378 0.005428 0.004091 -0.000346
3.57138 6.03858 12.54076 -0.015349 0.045761 -0.006074
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 7 DIRECTION 2 : 1.033 -1.202 -0.173
rigid augmentation : -0.000 -0.635 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 1.033 -6.567 -0.173
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 21/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 24( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11677744
-V(xc)+E(xc) XCENC = 0.13972971
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26886121
---------------------------------------------------
free energy TOTEN = -0.24590895 eV
energy without entropy = -0.24590895
----------------------------------------- Iteration 24( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.98599E+00 rms(broyden)= 0.92583E+00
rms(prec ) = 0.10003E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11677744
-V(xc)+E(xc) XCENC = 0.13972971
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26025894
---------------------------------------------------
free energy TOTEN = -0.23730668 eV
energy without entropy = -0.23730668
----------------------------------------- Iteration 24( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483228; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483203; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.54808E+00 rms(broyden)= 0.54406E+00
rms(prec ) = 0.58158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2436
2.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12317692
-V(xc)+E(xc) XCENC = 0.14836213
PAW double counting = 0.00014688 -0.00014933
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25526443
---------------------------------------------------
free energy TOTEN = -0.23008167 eV
energy without entropy = -0.23008167
----------------------------------------- Iteration 24( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483173; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483258; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.91312E-01 rms(broyden)= 0.90510E-01
rms(prec ) = 0.98578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
1.1500 2.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13041369
-V(xc)+E(xc) XCENC = 0.15885110
PAW double counting = 0.00071357 -0.00072604
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25007202
---------------------------------------------------
free energy TOTEN = -0.22164708 eV
energy without entropy = -0.22164708
----------------------------------------- Iteration 24( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483219; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483212; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.38705E-01 rms(broyden)= 0.38584E-01
rms(prec ) = 0.44855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
2.4508 1.5352 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13054907
-V(xc)+E(xc) XCENC = 0.15933190
PAW double counting = 0.00078267 -0.00079649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25005266
---------------------------------------------------
free energy TOTEN = -0.22128365 eV
energy without entropy = -0.22128365
----------------------------------------- Iteration 24( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483141; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483290; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18961E-01 rms(broyden)= 0.18903E-01
rms(prec ) = 0.23779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.4971 1.8894 0.9943 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13028550
-V(xc)+E(xc) XCENC = 0.15907231
PAW double counting = 0.00077860 -0.00079238
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25027333
---------------------------------------------------
free energy TOTEN = -0.22150030 eV
energy without entropy = -0.22150030
----------------------------------------- Iteration 24( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483187; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483244; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.93505E-02 rms(broyden)= 0.93011E-02
rms(prec ) = 0.13238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.5485 2.0919 1.1950 0.8016 0.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13016032
-V(xc)+E(xc) XCENC = 0.15893098
PAW double counting = 0.00077333 -0.00078698
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25037433
---------------------------------------------------
free energy TOTEN = -0.22161733 eV
energy without entropy = -0.22161733
----------------------------------------- Iteration 24( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483160; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483271; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.40231E-02 rms(broyden)= 0.40116E-02
rms(prec ) = 0.70422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.4772 2.1317 1.7553 1.0785 0.7827 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13013369
-V(xc)+E(xc) XCENC = 0.15888796
PAW double counting = 0.00076897 -0.00078252
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25039328
---------------------------------------------------
free energy TOTEN = -0.22165256 eV
energy without entropy = -0.22165256
----------------------------------------- Iteration 24( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483154; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483277; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18689E-02 rms(broyden)= 0.18669E-02
rms(prec ) = 0.38730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.8871 2.5032 1.7011 1.1480 1.1480 0.7783 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13016415
-V(xc)+E(xc) XCENC = 0.15889461
PAW double counting = 0.00076396 -0.00077742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25036308
---------------------------------------------------
free energy TOTEN = -0.22164609 eV
energy without entropy = -0.22164609
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0495 0.00000
2 -0.0096 0.00000
3 -0.0128 0.00000
4 0.0263 0.00000
5 0.1268 0.00000
6 0.0285 0.00000
7 0.0177 0.00000
8 -0.1025 0.00000
9 0.2026 0.00000
10 0.0211 0.00000
11 0.0089 0.00000
12 -0.0041 0.00000
13 0.0760 0.00000
14 0.0987 0.00000
15 -0.0332 0.00000
16 -0.0339 0.00000
17 -0.0210 0.00000
18 0.0022 0.00000
19 0.0006 0.00000
20 0.2007 0.00000
21 0.0236 0.00000
22 -0.0397 0.00000
23 -0.1339 0.00000
24 -0.1496 0.00000
25 0.0645 0.00000
26 -0.0227 0.00000
27 0.0034 0.00000
28 0.0009 0.00000
29 -0.0522 0.00000
30 0.0252 0.00000
31 0.0211 0.00000
32 0.0164 0.00000
33 0.1857 0.00000
34 -0.0197 0.00000
35 -0.0037 0.00000
36 0.0424 0.00000
37 0.0043 0.00000
38 -0.8107 0.00000
39 -0.0113 0.00000
40 -0.0447 0.00000
41 0.0242 0.00000
42 0.1326 0.00000
43 0.0093 0.00000
44 -0.0140 0.00000
45 0.0692 0.00000
46 0.0354 0.00000
47 -0.0105 0.00000
48 0.0822 0.00000
49 0.0281 0.00000
50 -0.0413 0.00000
51 -0.0059 0.00000
52 -0.0672 0.00000
53 0.0249 0.00000
54 -0.0029 0.00000
55 -0.0165 0.00000
56 -0.1564 0.00000
57 -0.0064 0.00000
58 0.0114 0.00000
59 -0.0091 0.00000
60 -0.0174 0.00000
61 0.0300 0.00000
62 0.1153 0.00000
63 -0.0117 0.00000
64 -0.0133 0.00000
65 0.0814 0.00000
66 0.1142 0.00000
67 0.0378 0.00000
68 -0.0060 0.00000
69 0.0329 0.00000
70 0.0087 0.00000
71 -0.0157 0.00000
72 0.0618 0.00000
73 0.0351 0.00000
74 -0.0042 0.00000
75 0.0938 0.00000
76 -0.0034 0.00000
77 -0.0103 0.00000
78 0.0233 0.00000
79 -0.0486 0.00000
80 0.0982 0.00000
81 0.0282 0.00000
82 -0.0762 0.00000
83 -0.0026 0.00000
84 0.0228 0.00000
85 -0.0423 0.00000
86 -0.0190 0.00000
87 0.0289 0.00000
88 0.0024 0.00000
89 0.0058 0.00000
90 0.0424 0.00000
91 -0.1795 0.00000
92 -0.0395 0.00000
93 -0.0034 0.00000
94 0.0059 0.00000
95 -0.0078 0.00000
96 0.0502 0.00000
97 -0.0932 0.00000
98 -0.0251 0.00000
99 0.0023 0.00000
100 0.0321 0.00000
101 -0.0105 0.00000
102 0.0301 0.00000
103 -0.0084 0.00000
104 0.0305 0.00000
105 -0.0202 0.00000
106 0.1562 0.00000
107 0.0727 0.00000
108 -0.0058 0.00000
109 -0.0015 0.00000
110 0.0522 0.00000
111 -0.1703 0.00000
112 -0.0157 0.00000
113 -0.0418 0.00000
114 -0.0463 0.00000
115 0.0417 0.00000
116 -0.0069 0.00000
117 0.0219 0.00000
118 0.0279 0.00000
119 -0.1169 0.00000
120 -0.0446 0.00000
121 0.0410 0.00000
122 0.0561 0.00000
123 -0.0314 0.00000
124 -0.0131 0.00000
125 0.0269 0.00000
126 -0.1538 0.00000
127 -0.0505 0.00000
128 -0.0039 0.00000
129 -0.0111 0.00000
130 0.0791 0.00000
131 -0.0149 0.00000
132 -0.0447 0.00000
133 0.0254 0.00000
134 -0.0059 0.00000
135 0.0362 0.00000
136 0.0286 0.00000
137 -0.0299 0.00000
138 0.0031 0.00000
139 0.0344 0.00000
140 -0.1042 0.00000
141 -0.0166 0.00000
142 -0.0116 0.00000
143 0.0059 0.00000
144 -0.0313 0.00000
145 0.0539 0.00000
146 0.0208 0.00000
147 -0.0055 0.00000
148 0.0217 0.00000
149 -0.0678 0.00000
150 -0.0196 0.00000
151 -0.0053 0.00000
152 0.0252 0.00000
153 -0.0375 0.00000
154 -0.0287 0.00000
155 0.0324 0.00000
156 -0.0054 0.00000
157 -0.0064 0.00000
158 0.0231 0.00000
159 -0.0067 0.00000
160 -0.0381 0.00000
161 -0.0144 0.00000
162 -0.0102 0.00000
163 -0.0196 0.00000
164 0.0181 0.00000
165 -0.0078 0.00000
166 -0.0373 0.00000
167 -0.1097 0.00000
168 0.0461 0.00000
169 0.0577 0.00000
170 -0.0052 0.00000
171 -0.0184 0.00000
172 -0.0591 0.00000
173 -0.0238 0.00000
174 -0.0249 0.00000
175 -0.0022 0.00000
176 -0.0575 0.00000
177 0.0857 0.00000
178 -0.0135 0.00000
179 0.0229 0.00000
180 -0.0356 0.00000
181 0.0147 0.00000
182 -0.0397 0.00000
183 -0.0016 0.00000
184 0.0779 0.00000
185 -0.0073 0.00000
186 -0.0317 0.00000
187 0.0643 0.00000
188 0.0080 0.00000
189 0.0306 0.00000
190 -0.0239 0.00000
191 -0.0878 0.00000
192 0.0015 0.00000
193 -0.0119 0.00000
194 -0.0300 0.00000
195 0.0685 0.00000
196 0.0035 0.00000
197 -0.0258 0.00000
198 -0.0093 0.00000
199 -0.0016 0.00000
200 -0.0023 0.00000
201 -0.0223 0.00000
202 -0.0598 0.00000
203 -0.0142 0.00000
204 0.0082 0.00000
205 -0.0210 0.00000
206 -0.1239 0.00000
207 0.0504 0.00000
208 -0.0084 0.00000
209 -0.0087 0.00000
210 0.0119 0.00000
211 -0.0143 0.00000
212 -0.0269 0.00000
213 0.0139 0.00000
214 0.0197 0.00000
215 0.0013 0.00000
216 0.0754 0.00000
217 -0.0795 0.00000
218 -0.0423 0.00000
219 0.0612 0.00000
220 0.0016 0.00000
221 -0.0152 0.00000
222 -0.0069 0.00000
223 -0.0105 0.00000
224 0.0003 0.00000
225 -0.0082 0.00000
226 -0.0136 0.00000
227 0.0007 0.00000
228 -0.0095 0.00000
229 0.0540 0.00000
230 -0.0404 0.00000
231 -0.0124 0.00000
232 -0.0206 0.00000
233 0.0684 0.00000
234 0.0502 0.00000
235 0.0370 0.00000
236 0.0031 0.00000
237 -0.0048 0.00000
238 0.0044 0.00000
239 0.1025 0.00000
240 -0.0115 0.00000
241 0.0224 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 7 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-3.14489 0.19509 7.88794
0.19480 2.19747 -2.95094
7.88807 -2.95069 -1.38600
POSITION FORCE-CONSTANT FOR ION 7 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.003075 0.025635 0.010926
6.91212 12.64202 2.47850 -0.005493 0.022356 0.009946
3.30114 13.37095 6.54526 0.025324 0.008708 -0.039650
1.58211 14.48371 12.77615 0.003173 0.001218 -0.003380
5.66537 1.17627 10.96933 -0.018171 -0.019524 0.004063
5.21834 4.06796 1.48534 -0.048381 0.117963 0.094228
3.10052 6.07421 7.38022 2.816729 -1.507354 -8.025533
7.00621 4.35706 5.61532 -0.738998 0.365435 0.042426
7.95648 3.23705 10.79214 0.106072 -0.077609 0.161036
10.46410 4.64492 1.65089 0.008990 0.003176 0.022074
7.14046 7.15171 14.59836 -0.002060 0.004024 0.011421
7.56563 8.55524 5.89892 -0.020484 -0.011621 -0.029160
7.08709 11.41785 5.56091 0.000764 0.002245 -0.003137
7.87589 14.15857 9.20561 0.003990 -0.012416 -0.023375
12.55273 0.37948 6.64386 0.007311 0.002352 -0.007515
2.68650 0.52679 2.77040 0.007762 0.008804 -0.003323
0.46815 11.32224 4.06449 0.001270 0.003812 -0.001509
4.82497 10.05974 14.58369 -0.010504 0.003689 0.021453
3.88877 7.78641 10.68470 0.055460 0.040386 0.095835
0.24402 8.81852 8.03446 -0.107667 0.019518 -0.110716
12.14378 9.39982 0.59570 -0.002549 0.003531 0.007611
9.96516 0.75406 1.54958 -0.012471 0.011132 0.005679
14.38940 14.31921 1.27489 0.002125 0.002783 0.002347
14.08625 5.15619 4.15751 0.010662 -0.001914 0.002870
3.26092 6.85370 0.04397 0.027202 0.006273 0.045117
1.46944 5.54052 10.95839 -0.036066 0.003892 0.117577
11.87646 7.09844 13.40931 -0.004891 0.004026 0.000429
9.80663 13.22778 12.20053 0.005688 -0.006392 0.000806
14.26176 12.03870 12.26813 -0.069413 0.030631 0.008655
13.56389 3.49200 11.05340 -0.001456 -0.000563 -0.002112
6.94073 1.39539 3.23779 0.000622 -0.058210 -0.012315
6.69807 13.76927 2.91821 0.003532 -0.021277 -0.008890
5.73006 14.19730 3.98090 -0.007728 -0.003808 0.005807
4.89931 13.43949 4.79360 0.005068 0.005260 -0.007917
4.14177 14.13787 5.74256 -0.023836 -0.018133 0.019232
3.08834 13.71051 7.86363 -0.007848 0.014218 0.038661
1.84945 13.32218 8.40267 0.001404 0.002134 -0.004667
1.54259 13.57888 9.74126 -0.005444 -0.001359 -0.000582
2.49606 14.22376 10.52246 0.005640 -0.001516 -0.009045
2.52949 -0.01532 12.00083 -0.009704 0.000935 0.004495
4.56728 0.65488 11.07201 0.036317 0.016535 -0.018526
3.72340 14.60059 9.97406 -0.005061 0.001825 0.005003
4.05908 14.35418 8.65308 -0.003723 -0.005784 -0.010220
4.22965 0.85440 5.88760 -0.004536 0.014210 0.001530
5.07414 1.59449 5.05825 -0.002859 -0.032285 0.003643
5.88016 0.90440 4.16291 0.007986 0.011990 -0.008840
4.04391 1.46060 13.38077 -0.001585 0.000123 -0.005997
3.08155 2.32560 13.91170 -0.004689 -0.007703 -0.006818
3.39216 3.15733 14.98597 0.020051 0.006154 0.015128
5.32635 1.42589 13.94171 -0.005111 -0.004831 -0.008191
5.73010 2.34468 -0.02139 -0.004081 0.014618 0.016502
4.76818 3.21885 0.50108 -0.031358 -0.085446 -0.081469
4.36192 4.78614 2.30430 0.058958 -0.082230 -0.071950
4.74635 6.09826 2.58849 0.002759 0.039728 0.012066
3.95336 6.87997 3.42936 0.081538 0.022498 0.004710
3.22089 4.22932 2.89355 -0.017165 -0.008878 0.002688
2.42816 5.03247 3.72017 -0.008175 -0.058267 0.032078
2.77735 6.36095 3.98043 0.057016 -0.054338 0.152407
4.18722 5.48975 7.34636 -0.464716 -0.106467 8.932163
6.16769 4.66812 6.44669 1.117407 -0.811170 1.191525
6.18888 4.44474 7.91424 0.023111 -0.139713 0.349178
7.18922 3.89859 8.69198 0.267921 -0.064375 -0.003240
6.93271 3.79430 10.06494 -0.028750 0.057438 -0.153665
8.27940 3.64007 12.06486 -0.022954 -0.010188 -0.126826
9.16911 2.78014 12.73449 0.018566 -0.002417 0.026854
9.65997 3.11174 13.99701 0.001391 -0.010472 -0.015842
9.20100 4.28941 14.57782 0.006134 0.016115 0.031596
9.59567 4.97547 0.85859 0.000443 -0.031977 -0.047567
7.91384 6.23031 14.83245 -0.002030 -0.006641 -0.038032
8.29243 5.11441 13.92044 -0.005386 0.004206 -0.005890
7.83424 4.84145 12.64225 -0.005383 0.021329 0.016389
5.68755 4.15554 10.61083 0.050819 0.021945 -0.088296
4.69421 4.71898 9.80326 -0.124265 0.104159 -0.208742
4.97468 4.88772 8.45116 2.272725 -1.295650 -1.435560
8.50706 6.78048 2.23805 0.004755 -0.011680 -0.032706
8.71780 6.08333 3.43724 -0.001194 -0.002711 0.000456
8.48207 6.70954 4.65263 -0.004552 -0.004532 -0.010082
8.03896 8.10350 2.27579 -0.000635 -0.001672 -0.000827
7.76342 8.71700 3.50377 0.000607 -0.002729 0.000121
7.98211 8.00951 4.68533 -0.003492 0.017595 0.015754
8.48382 8.75262 6.90546 0.031724 0.009983 0.042435
7.97079 8.86115 8.20508 -0.004565 -0.001124 -0.009947
8.83820 9.11272 9.26833 0.001596 0.000483 -0.000958
9.85753 8.89302 6.67462 -0.009656 -0.001096 -0.006408
10.71366 9.14193 7.75034 0.005906 0.000835 0.001694
10.21227 9.25451 9.04918 -0.001989 -0.000489 -0.005216
7.67737 12.20295 6.28514 0.002623 0.008905 0.016278
8.06017 13.58301 8.14076 0.001514 0.012832 0.020466
9.22149 13.69194 7.21567 0.002343 0.000938 -0.002637
10.38020 14.42573 7.36775 0.000199 0.001867 -0.000425
11.34088 14.32653 6.35053 -0.004175 -0.004064 -0.001535
13.70055 0.20899 5.88957 -0.008352 -0.000974 0.003621
14.41266 1.38070 5.59799 -0.000002 0.004690 -0.001461
0.50689 1.37485 4.87741 -0.007313 -0.011436 0.003439
0.89014 0.13834 4.37228 0.004338 0.000549 -0.005240
1.85046 14.46794 3.30568 -0.015168 -0.020279 0.005448
0.77016 12.50477 3.97863 -0.005135 -0.003271 -0.000321
0.15316 13.65735 4.68623 -0.004760 0.000393 0.001070
14.07981 13.63040 5.41563 0.001545 -0.001337 -0.003839
11.08902 13.57298 5.18823 0.002185 0.000831 -0.002528
9.90671 12.83559 5.05902 0.000056 -0.000802 -0.002831
8.98540 12.88315 6.09810 0.000777 -0.000119 -0.003115
2.53959 12.30345 2.22215 -0.000336 0.000031 -0.002499
2.76837 12.82412 0.94389 0.004249 -0.004049 -0.003626
3.56150 12.12014 0.04317 -0.001189 0.004871 0.002728
3.06214 11.05144 2.57489 0.000897 0.000348 -0.003284
3.84682 10.34344 1.66831 -0.006585 0.006905 0.001402
4.12117 10.89201 0.41539 0.013876 -0.011890 -0.025811
5.56852 10.75286 13.63444 0.007830 0.006986 -0.020656
5.59821 10.24674 12.33514 -0.002472 -0.007787 0.001045
6.27419 10.96686 11.34448 -0.000445 -0.000935 0.002522
6.27762 11.90970 13.97679 -0.002314 -0.003043 -0.000155
6.94292 12.61267 12.97587 0.001501 0.001984 -0.002914
6.92543 12.16247 11.65160 -0.000974 -0.000594 0.001483
2.82875 8.29661 10.33235 -0.094483 -0.057233 -0.224649
1.00545 8.81435 8.99186 0.339484 -0.071786 0.211144
0.87473 9.57527 10.27686 -0.066818 0.050948 0.033763
-0.09717 10.47686 10.67909 0.015149 -0.002881 0.019365
0.08321 11.03714 11.94725 0.037231 -0.037432 0.000194
11.81085 10.60756 0.81083 0.001868 -0.010545 -0.003713
10.42125 10.98336 0.99240 0.000907 0.006868 0.002577
10.01553 12.29487 1.14956 0.001803 -0.004666 -0.001624
11.00547 13.29140 1.18374 -0.002531 0.022168 0.002646
10.96967 0.03771 1.47311 0.002027 -0.034606 -0.006419
13.17063 14.19057 1.27849 -0.005018 -0.007742 -0.004934
12.37050 12.95575 1.07228 0.000556 -0.000305 0.000448
12.80289 11.66590 0.87605 -0.000821 0.002161 0.000653
1.14977 10.72694 12.78773 -0.016025 0.012869 0.003568
2.11444 9.80681 12.35906 -0.016943 -0.005959 -0.023420
1.96471 9.25383 11.09174 -0.018609 0.038012 0.063917
12.65326 1.80622 2.13596 -0.002788 -0.010921 -0.005693
11.92242 2.32507 3.21704 0.001569 0.002696 -0.002305
12.35149 3.48152 3.86024 0.000044 0.001789 -0.001887
13.78462 2.48652 1.66817 0.001111 -0.002343 -0.002986
14.21258 3.64397 2.31597 -0.005997 -0.003222 0.006544
13.51432 4.12208 3.42627 -0.007012 -0.011798 -0.008602
13.50946 6.42405 4.17306 -0.007218 0.015366 -0.000715
14.15713 7.37183 4.97322 -0.008901 -0.000133 -0.017896
13.68610 8.68316 4.99563 0.005019 0.011121 0.001920
12.37927 6.76056 3.42820 -0.000280 -0.002375 0.000818
11.91624 8.07973 3.46959 0.000675 -0.000427 0.000261
12.57043 9.04474 4.23638 0.001509 -0.004022 -0.000876
2.34538 6.46776 14.23056 -0.016183 -0.024793 -0.107520
1.48648 5.87785 12.13822 -0.019956 -0.029114 -0.139711
0.34626 6.23312 13.03324 -0.009083 0.011170 0.014213
14.03503 6.35318 12.63878 0.006545 -0.000453 0.003915
13.22458 6.80352 13.68480 0.008971 -0.002603 -0.001029
11.58158 8.39329 13.09957 -0.001634 -0.004263 -0.002190
10.22089 8.73474 12.99915 0.003134 -0.000915 -0.000084
9.83325 10.04746 12.72480 -0.000765 0.001935 -0.002397
10.82037 11.00515 12.49955 0.003415 -0.011640 0.003029
10.72419 12.44145 12.28699 -0.000142 0.011086 -0.002062
12.95419 11.85347 12.33929 0.061802 0.015556 -0.010230
12.18712 10.64325 12.56205 -0.011451 -0.018568 -0.000635
12.59181 9.35428 12.87324 0.003951 0.006521 -0.004582
13.78425 7.08179 -0.03977 0.000180 0.000240 0.003618
0.11272 6.97309 0.32893 -0.008009 -0.001609 -0.009694
0.85837 6.52483 14.30418 -0.005207 0.000892 -0.002375
12.49985 14.25050 11.88808 -0.000415 -0.001357 -0.001023
11.90637 0.20260 10.89610 0.002048 0.000770 -0.000690
12.21772 1.51578 10.56583 0.000335 -0.001045 -0.002148
13.54070 0.25004 12.69649 -0.001416 0.000470 -0.001096
13.84027 1.56722 12.37613 -0.001374 -0.000764 -0.000449
13.18604 2.20295 11.31038 0.001337 0.008035 -0.004204
12.99325 4.16509 9.96157 -0.000416 0.001831 -0.002761
13.76992 4.33156 8.81709 0.005670 -0.003847 -0.004324
13.24817 5.06478 7.74887 -0.003348 -0.003004 0.005448
11.71902 4.72503 10.07098 0.001171 0.001211 -0.001232
11.21029 5.45849 8.99476 -0.000815 0.001837 -0.001124
11.97062 5.62471 7.83358 0.002170 -0.002012 -0.000775
7.40491 0.25079 2.56876 -0.005132 0.025313 0.007803
3.74150 0.68340 12.22432 -0.009644 -0.001317 0.008964
4.93806 5.29270 6.18987 -5.323434 2.759428 -0.990457
8.71178 6.09204 1.00750 0.001563 0.018743 0.027353
7.19766 12.67306 7.52703 -0.003017 -0.007331 -0.015882
1.77398 13.05396 3.15375 0.003251 0.008422 -0.001420
2.19321 8.09301 9.11103 -0.494859 0.738732 0.301790
12.30368 0.54365 1.58527 0.006695 0.010872 -0.000265
2.62996 6.02880 12.92544 0.017578 0.017593 0.082293
12.14735 12.90559 12.18585 -0.003197 -0.001247 0.003232
4.86019 12.35332 4.72842 0.000272 0.001285 -0.001017
1.13250 12.83212 7.74347 -0.000500 -0.003384 0.001543
0.57038 13.31026 10.15313 0.001358 -0.003939 -0.001582
5.09487 -0.01510 8.31758 0.001261 0.001920 0.002183
3.57998 1.35851 6.60310 0.001797 -0.005101 0.004158
5.10068 2.68095 5.10130 -0.003173 -0.021337 -0.010272
2.72285 3.91092 0.36041 -0.005391 0.002775 -0.012242
2.08404 2.35968 13.47442 0.002120 0.002156 -0.001715
6.07944 0.75522 13.53267 0.000752 0.001408 -0.002125
6.72918 2.34649 0.41405 0.003062 0.000233 -0.005476
4.25784 7.90367 3.65190 -0.000692 0.005431 -0.010469
5.64719 6.50148 2.12867 -0.001386 0.005259 -0.004541
2.95976 3.18537 2.70970 -0.004067 -0.000167 -0.002983
1.52270 4.62496 4.17014 -0.017121 -0.002731 -0.010767
2.15269 6.97584 4.62705 -0.069485 0.059840 0.025443
8.25551 0.28734 1.98320 0.012716 0.000985 -0.008511
8.13926 3.56649 8.27408 0.050523 -0.007628 0.059351
9.46187 1.85509 12.23692 -0.001228 0.001513 -0.002016
10.34901 2.45671 14.52929 0.000493 0.000013 -0.001552
7.16085 5.52639 12.13056 -0.002625 -0.004785 -0.006141
5.49570 3.96558 11.66608 -0.003152 -0.000006 0.003214
3.72219 5.00149 10.21158 -0.030969 0.019481 -0.071886
8.63381 6.16078 5.57990 0.017007 0.012882 0.007229
9.02101 5.04087 3.42646 0.007983 -0.000297 -0.009690
7.84003 8.63836 1.35011 0.001967 -0.000944 -0.003611
7.37174 9.73422 3.54705 0.002475 0.002119 0.000541
8.43259 9.19370 10.27763 -0.001453 -0.001452 -0.002829
6.89787 8.73831 8.36307 -0.001047 -0.001532 0.004534
10.25872 8.80031 5.66577 0.002123 0.001239 -0.001450
11.78514 9.23388 7.56028 0.001083 -0.000621 0.000596
10.88532 9.43616 9.88795 0.000923 -0.000393 -0.002787
4.64877 5.64588 5.27345 0.249799 -0.037328 -0.352160
10.62636 0.37756 8.29535 -0.000608 0.000034 -0.000531
14.03329 2.32655 5.98311 -0.001769 -0.000720 0.000723
1.03854 2.28638 4.60646 -0.004009 -0.004369 -0.003481
13.56774 12.70820 5.68768 0.000658 0.000045 -0.000097
11.81855 13.55399 4.38142 -0.000717 -0.000545 -0.002902
9.72032 12.24179 4.16304 0.001497 0.000253 -0.002565
3.67200 12.46162 14.08477 -0.001682 -0.003858 -0.001218
2.33415 13.77784 0.65058 -0.001628 -0.001506 -0.002557
2.85322 10.63172 3.55751 -0.002559 0.004479 0.000149
4.26262 9.36874 1.91797 0.001967 0.004428 -0.008382
6.28170 10.58305 10.32209 -0.003362 -0.001958 0.000613
5.09212 9.31040 12.09925 -0.007461 -0.004983 -0.009594
6.37062 12.33586 -0.01487 0.000621 0.000479 -0.002985
7.49950 13.51455 13.22862 0.000697 0.000016 -0.001812
7.42767 12.74449 10.88105 -0.000070 0.000507 0.000319
6.32610 12.35425 7.93937 -0.000691 -0.001494 0.001769
14.09941 10.70405 9.93707 -0.001633 -0.000495 -0.003773
9.69430 10.17071 0.99738 0.000818 0.000773 -0.003891
8.95790 12.53447 1.28500 0.002392 -0.000135 -0.003664
13.86131 11.40731 0.81621 -0.000573 -0.000328 -0.003414
1.23233 11.21786 13.75728 -0.004609 0.000783 -0.004811
2.95460 9.54994 13.00470 -0.002756 -0.002710 -0.006080
11.79829 3.87515 4.71360 0.002303 0.000524 -0.000163
11.02209 1.81923 3.56058 0.001346 -0.001311 -0.002536
14.34810 2.09183 0.82552 -0.002233 -0.000034 -0.001750
0.07040 4.21031 2.08127 -0.005485 0.001261 -0.008471
14.21254 9.42091 5.59919 0.000044 -0.003261 0.004052
-0.01132 7.12463 5.66532 -0.006766 0.005890 0.014269
11.86196 6.01477 2.82423 0.000775 -0.000574 -0.003439
11.04183 8.34732 2.87706 0.002518 0.000992 -0.003488
12.21940 10.07763 4.23454 0.000833 -0.000753 -0.001108
2.50486 7.36566 8.43984 0.198032 0.047691 0.463516
13.63405 6.19054 11.63898 0.003671 0.001804 -0.002117
9.47047 7.96753 13.18466 -0.000172 -0.000426 -0.003132
8.77757 10.32005 12.69877 -0.000420 -0.000107 -0.001477
13.63994 9.08419 12.96413 0.002343 0.002216 -0.005280
13.09780 7.43104 0.72829 0.000510 0.000687 -0.004499
0.51208 7.18301 1.32213 -0.004867 0.003904 -0.004295
11.71525 2.00915 9.73547 -0.001026 0.001350 -0.000106
11.07275 14.34952 10.27307 -0.000188 0.000032 -0.000527
14.00163 14.44519 13.44824 -0.000241 -0.001387 -0.002715
14.59555 2.11545 12.93824 -0.000241 0.001121 -0.003001
13.84873 5.21437 6.85150 -0.002365 0.001583 0.000873
14.77693 3.91491 8.78749 0.003524 0.006117 0.003429
11.14427 4.59156 10.98905 -0.001234 0.000298 -0.002832
10.22398 5.91877 9.07192 -0.000255 -0.002900 0.000200
11.57888 6.21367 7.00378 0.000625 0.002065 -0.000593
3.57138 6.03858 12.54076 -0.000047 0.006359 -0.021587
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 7 DIRECTION 3 : 0.144 -0.293 -1.087
rigid augmentation : 0.000 0.000 -0.635
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.144 -0.293 -6.452
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 22/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 25( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788737E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788801E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12092668
-V(xc)+E(xc) XCENC = 0.14148279
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.28876274
---------------------------------------------------
free energy TOTEN = -0.26820663 eV
energy without entropy = -0.26820663
----------------------------------------- Iteration 25( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788737E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788801E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16921E+01 rms(broyden)= 0.16749E+01
rms(prec ) = 0.18047E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12092668
-V(xc)+E(xc) XCENC = 0.14148279
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25070422
---------------------------------------------------
free energy TOTEN = -0.23014810 eV
energy without entropy = -0.23014810
----------------------------------------- Iteration 25( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483172; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483259; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.82409E+00 rms(broyden)= 0.82186E+00
rms(prec ) = 0.88146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
1.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12846740
-V(xc)+E(xc) XCENC = 0.15066179
PAW double counting = 0.01899256 -0.01900774
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24377966
---------------------------------------------------
free energy TOTEN = -0.22160045 eV
energy without entropy = -0.22160045
----------------------------------------- Iteration 25( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483110; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483321; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.43844E+00 rms(broyden)= 0.43809E+00
rms(prec ) = 0.45987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
0.7681 2.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13478755
-V(xc)+E(xc) XCENC = 0.15712083
PAW double counting = 0.06087999 -0.06090376
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23842216
---------------------------------------------------
free energy TOTEN = -0.21611265 eV
energy without entropy = -0.21611265
----------------------------------------- Iteration 25( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483120; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483312; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11606E+00 rms(broyden)= 0.11594E+00
rms(prec ) = 0.12602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.3793 1.3596 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13777157
-V(xc)+E(xc) XCENC = 0.16104546
PAW double counting = 0.10962220 -0.10966123
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23616786
---------------------------------------------------
free energy TOTEN = -0.21293299 eV
energy without entropy = -0.21293299
----------------------------------------- Iteration 25( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483096; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483335; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.34452E-01 rms(broyden)= 0.34394E-01
rms(prec ) = 0.42020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.4179 1.5944 0.8249 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13764518
-V(xc)+E(xc) XCENC = 0.16111482
PAW double counting = 0.12736001 -0.12740387
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23629947
---------------------------------------------------
free energy TOTEN = -0.21287370 eV
energy without entropy = -0.21287370
----------------------------------------- Iteration 25( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483149; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483282; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16985E-01 rms(broyden)= 0.16939E-01
rms(prec ) = 0.22755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.4819 1.8797 1.2086 0.7458 0.7458
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13753063
-V(xc)+E(xc) XCENC = 0.16092291
PAW double counting = 0.12978952 -0.12983358
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23637025
---------------------------------------------------
free energy TOTEN = -0.21302203 eV
energy without entropy = -0.21302203
----------------------------------------- Iteration 25( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483107; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483324; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10631E-01 rms(broyden)= 0.10592E-01
rms(prec ) = 0.14783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
2.5450 2.0629 1.3873 0.8478 0.8478 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13747898
-V(xc)+E(xc) XCENC = 0.16082811
PAW double counting = 0.13090537 -0.13094966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23639971
---------------------------------------------------
free energy TOTEN = -0.21309486 eV
energy without entropy = -0.21309486
----------------------------------------- Iteration 25( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483133; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483298; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.44339E-02 rms(broyden)= 0.44186E-02
rms(prec ) = 0.77630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
2.5598 2.3171 1.5932 1.1957 0.7999 0.7999 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13747051
-V(xc)+E(xc) XCENC = 0.16080267
PAW double counting = 0.13118720 -0.13123160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23640102
---------------------------------------------------
free energy TOTEN = -0.21311326 eV
energy without entropy = -0.21311326
----------------------------------------- Iteration 25( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483133; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483298; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24573E-02 rms(broyden)= 0.24548E-02
rms(prec ) = 0.44456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
3.1580 2.4897 1.7296 1.3828 1.0113 0.8063 0.8063 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13748514
-V(xc)+E(xc) XCENC = 0.16080064
PAW double counting = 0.13115623 -0.13120064
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23638262
---------------------------------------------------
free energy TOTEN = -0.21311153 eV
energy without entropy = -0.21311153
----------------------------------------- Iteration 25( 11) ---------------------------------------
BZINTS: Fermi energy: -0.483137; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483294; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14647E-02 rms(broyden)= 0.14588E-02
rms(prec ) = 0.20098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
3.6644 2.5522 1.9439 1.4281 1.3231 0.8846 0.8846 0.7794 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13750454
-V(xc)+E(xc) XCENC = 0.16080257
PAW double counting = 0.13114666 -0.13119099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23636126
---------------------------------------------------
free energy TOTEN = -0.21310756 eV
energy without entropy = -0.21310756
----------------------------------------- Iteration 25( 12) ---------------------------------------
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483293; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.61503E-03 rms(broyden)= 0.61351E-03
rms(prec ) = 0.87973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
4.4456 2.5856 2.2147 1.7148 1.2833 1.1031 0.8521 0.8521 0.7641 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13750978
-V(xc)+E(xc) XCENC = 0.16080512
PAW double counting = 0.13106687 -0.13111122
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23635748
---------------------------------------------------
free energy TOTEN = -0.21310649 eV
energy without entropy = -0.21310649
----------------------------------------- Iteration 25( 13) ---------------------------------------
BZINTS: Fermi energy: -0.483140; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483292; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.23509E-03 rms(broyden)= 0.23401E-03
rms(prec ) = 0.38118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
4.7133 2.6184 2.3989 1.8022 1.4251 1.1928 0.5150 0.9968 0.8358 0.8358
0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13751039
-V(xc)+E(xc) XCENC = 0.16080369
PAW double counting = 0.13105589 -0.13110026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23635623
---------------------------------------------------
free energy TOTEN = -0.21310730 eV
energy without entropy = -0.21310730
----------------------------------------- Iteration 25( 14) ---------------------------------------
BZINTS: Fermi energy: -0.483140; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483291; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12634E-03 rms(broyden)= 0.12612E-03
rms(prec ) = 0.21461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
4.9125 2.8889 2.5117 1.9604 1.6483 1.2358 1.1136 0.5150 0.8680 0.8680
0.7805 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13750939
-V(xc)+E(xc) XCENC = 0.16080233
PAW double counting = 0.13105456 -0.13109893
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23635686
---------------------------------------------------
free energy TOTEN = -0.21310830 eV
energy without entropy = -0.21310830
----------------------------------------- Iteration 25( 15) ---------------------------------------
BZINTS: Fermi energy: -0.483140; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483291; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.78232E-04 rms(broyden)= 0.78133E-04
rms(prec ) = 0.12025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
5.0811 3.2225 2.5520 2.1452 1.7623 1.4099 1.1217 1.1217 0.5150 0.8511
0.8511 0.7673 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13750859
-V(xc)+E(xc) XCENC = 0.16080150
PAW double counting = 0.13105236 -0.13109673
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23635753
---------------------------------------------------
free energy TOTEN = -0.21310899 eV
energy without entropy = -0.21310899
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
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568 -0.0647 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 8 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-40.84889 16.89830 28.81630
16.89773 -5.87853-11.35812
28.81589-11.35772-27.53222
POSITION FORCE-CONSTANT FOR ION 8 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.049192 -0.037821 -0.056589
6.91212 12.64202 2.47850 0.005080 -0.091998 -0.033790
3.30114 13.37095 6.54526 -0.025621 -0.004609 0.034423
1.58211 14.48371 12.77615 0.010544 0.003339 -0.004707
5.66537 1.17627 10.96933 0.009257 0.024363 -0.004021
5.21834 4.06796 1.48534 -0.039019 0.056908 0.041864
3.10052 6.07421 7.38022 1.034934 -0.411318 -0.748500
7.00621 4.35706 5.61532 -39.555522 13.619465 32.475755
7.95648 3.23705 10.79214 -0.118940 0.069245 -0.196766
10.46410 4.64492 1.65089 0.007847 -0.009823 -0.050597
7.14046 7.15171 14.59836 -0.029635 0.010142 -0.034563
7.56563 8.55524 5.89892 0.011846 0.045586 0.117624
7.08709 11.41785 5.56091 -0.131091 -0.168658 -0.156204
7.87589 14.15857 9.20561 -0.036583 0.103404 0.198142
12.55273 0.37948 6.64386 0.035245 0.009666 -0.012411
2.68650 0.52679 2.77040 0.001999 0.007074 -0.005540
0.46815 11.32224 4.06449 0.005552 -0.001578 0.000144
4.82497 10.05974 14.58369 -0.005746 -0.000404 -0.001236
3.88877 7.78641 10.68470 -0.007860 -0.022561 -0.035167
0.24402 8.81852 8.03446 0.044154 -0.018982 0.015426
12.14378 9.39982 0.59570 0.009441 -0.006101 -0.007258
9.96516 0.75406 1.54958 0.021413 -0.014712 -0.011507
14.38940 14.31921 1.27489 0.013868 -0.000705 -0.001666
14.08625 5.15619 4.15751 0.022926 0.002978 0.007641
3.26092 6.85370 0.04397 0.016022 -0.002448 0.012298
1.46944 5.54052 10.95839 0.023515 -0.013669 -0.072138
11.87646 7.09844 13.40931 0.022433 -0.014189 0.004034
9.80663 13.22778 12.20053 -0.003500 0.004859 -0.000327
14.26176 12.03870 12.26813 0.055023 -0.019283 -0.006992
13.56389 3.49200 11.05340 0.009437 -0.006399 0.010735
6.94073 1.39539 3.23779 0.032619 0.115020 0.015420
6.69807 13.76927 2.91821 0.017894 0.040855 -0.001044
5.73006 14.19730 3.98090 -0.003166 0.016545 0.004896
4.89931 13.43949 4.79360 -0.009773 0.001647 0.013280
4.14177 14.13787 5.74256 0.024982 0.004679 -0.021885
3.08834 13.71051 7.86363 0.008617 -0.008247 -0.028227
1.84945 13.32218 8.40267 -0.002071 -0.002092 0.004890
1.54259 13.57888 9.74126 -0.000491 -0.001880 -0.001242
2.49606 14.22376 10.52246 -0.001162 0.002562 0.007591
2.52949 -0.01532 12.00083 -0.017248 -0.010697 -0.003985
4.56728 0.65488 11.07201 -0.018682 -0.014942 0.003736
3.72340 14.60059 9.97406 0.002664 -0.000057 -0.002655
4.05908 14.35418 8.65308 0.006787 0.008168 0.003186
4.22965 0.85440 5.88760 0.006360 0.009518 -0.009536
5.07414 1.59449 5.05825 0.003200 -0.025297 -0.012781
5.88016 0.90440 4.16291 -0.004676 0.007722 0.000808
4.04391 1.46060 13.38077 0.000792 0.002871 -0.000266
3.08155 2.32560 13.91170 -0.003795 -0.000596 -0.006123
3.39216 3.15733 14.98597 0.009064 0.004832 0.006806
5.32635 1.42589 13.94171 -0.000272 0.002603 -0.000371
5.73010 2.34468 -0.02139 0.005865 0.006587 0.004674
4.76818 3.21885 0.50108 -0.009305 -0.027318 -0.019757
4.36192 4.78614 2.30430 0.048830 -0.047638 -0.052405
4.74635 6.09826 2.58849 0.032534 0.001900 -0.006712
3.95336 6.87997 3.42936 0.047986 0.011026 0.040157
3.22089 4.22932 2.89355 -0.006608 -0.011209 0.008131
2.42816 5.03247 3.72017 -0.009233 -0.033904 0.019667
2.77735 6.36095 3.98043 0.006668 -0.011243 0.052884
4.18722 5.48975 7.34636 -0.641518 -0.473970 2.631204
6.16769 4.66812 6.44669 33.606273 -10.324133 -26.671073
6.18888 4.44474 7.91424 -0.526953 -0.308219 -2.561289
7.18922 3.89859 8.69198 0.259082 -0.100374 0.089565
6.93271 3.79430 10.06494 0.098843 0.016877 -0.027468
8.27940 3.64007 12.06486 0.022317 0.010496 0.121079
9.16911 2.78014 12.73449 -0.021706 -0.001022 -0.039327
9.65997 3.11174 13.99701 -0.004223 0.018387 0.018745
9.20100 4.28941 14.57782 -0.004500 -0.031156 -0.049539
9.59567 4.97547 0.85859 -0.007291 0.065871 0.074880
7.91384 6.23031 14.83245 0.055812 -0.017292 0.083622
8.29243 5.11441 13.92044 0.004935 -0.005212 -0.006236
7.83424 4.84145 12.64225 0.004620 -0.026803 -0.020196
5.68755 4.15554 10.61083 -0.114345 0.019687 0.062485
4.69421 4.71898 9.80326 -0.017454 0.061296 0.078064
4.97468 4.88772 8.45116 -0.408789 0.181541 -0.194092
8.50706 6.78048 2.23805 0.009964 0.006062 0.120482
8.71780 6.08333 3.43724 0.040020 0.067569 -0.091906
8.48207 6.70954 4.65263 0.172432 0.198983 0.099071
8.03896 8.10350 2.27579 -0.017744 0.044440 -0.036572
7.76342 8.71700 3.50377 -0.033964 0.039024 -0.012324
7.98211 8.00951 4.68533 0.067894 -0.111048 -0.169043
8.48382 8.75262 6.90546 -0.059332 -0.017575 -0.074437
7.97079 8.86115 8.20508 0.023358 0.008065 0.007706
8.83820 9.11272 9.26833 -0.006338 0.000415 0.001420
9.85753 8.89302 6.67462 0.018104 0.009301 0.010369
10.71366 9.14193 7.75034 -0.012669 -0.000071 -0.010890
10.21227 9.25451 9.04918 0.003238 0.001259 0.009074
7.67737 12.20295 6.28514 0.032371 0.026194 0.013170
8.06017 13.58301 8.14076 0.016115 -0.018320 -0.053983
9.22149 13.69194 7.21567 0.001911 -0.000643 0.000624
10.38020 14.42573 7.36775 0.006829 -0.004832 -0.000895
11.34088 14.32653 6.35053 -0.025567 -0.012724 0.000848
13.70055 0.20899 5.88957 -0.029558 -0.000083 0.017991
14.41266 1.38070 5.59799 0.008493 0.008214 -0.001144
0.50689 1.37485 4.87741 -0.003974 -0.006809 0.005510
0.89014 0.13834 4.37228 0.010074 -0.000925 -0.007458
1.85046 14.46794 3.30568 -0.006387 -0.000798 0.007012
0.77016 12.50477 3.97863 -0.000341 0.009214 -0.000215
0.15316 13.65735 4.68623 -0.000623 0.000733 -0.000222
14.07981 13.63040 5.41563 0.005579 -0.002366 -0.003011
11.08902 13.57298 5.18823 0.002125 0.003919 0.006351
9.90671 12.83559 5.05902 -0.001552 -0.000732 -0.001359
8.98540 12.88315 6.09810 0.003035 0.002849 0.001126
2.53959 12.30345 2.22215 -0.002220 0.003669 0.003312
2.76837 12.82412 0.94389 0.000435 -0.000995 0.000012
3.56150 12.12014 0.04317 -0.001080 -0.000420 0.000935
3.06214 11.05144 2.57489 0.001020 -0.000004 -0.005419
3.84682 10.34344 1.66831 -0.004760 -0.000728 0.000531
4.12117 10.89201 0.41539 0.004771 -0.002765 -0.003242
5.56852 10.75286 13.63444 0.002535 0.001171 0.001131
5.59821 10.24674 12.33514 -0.000832 0.004515 -0.000326
6.27419 10.96686 11.34448 -0.002209 0.000629 -0.003514
6.27762 11.90970 13.97679 -0.001739 0.000518 0.000516
6.94292 12.61267 12.97587 -0.002512 -0.001423 -0.001033
6.92543 12.16247 11.65160 -0.000088 0.001232 -0.002182
2.82875 8.29661 10.33235 0.025318 0.027539 0.087231
1.00545 8.81435 8.99186 -0.109124 0.059890 -0.023400
0.87473 9.57527 10.27686 0.014476 -0.016129 -0.017044
-0.09717 10.47686 10.67909 -0.004696 -0.000990 -0.009790
0.08321 11.03714 11.94725 -0.024828 0.026353 0.000246
11.81085 10.60756 0.81083 -0.001907 0.013868 0.001924
10.42125 10.98336 0.99240 -0.001732 -0.007643 -0.007141
10.01553 12.29487 1.14956 0.002623 0.002895 -0.001662
11.00547 13.29140 1.18374 0.004898 -0.015082 -0.003048
10.96967 0.03771 1.47311 -0.015730 0.026371 0.004621
13.17063 14.19057 1.27849 -0.016628 0.004949 0.001230
12.37050 12.95575 1.07228 0.000253 0.005109 -0.001010
12.80289 11.66590 0.87605 0.000812 -0.004015 -0.001592
1.14977 10.72694 12.78773 0.008802 -0.007110 -0.003789
2.11444 9.80681 12.35906 0.007372 0.001887 0.008606
1.96471 9.25383 11.09174 0.011140 -0.018547 -0.026226
12.65326 1.80622 2.13596 0.003941 0.010709 0.004512
11.92242 2.32507 3.21704 -0.000806 -0.004013 -0.004113
12.35149 3.48152 3.86024 0.001453 0.011496 0.013469
13.78462 2.48652 1.66817 0.003909 -0.002853 -0.006502
14.21258 3.64397 2.31597 0.002843 0.002128 0.002340
13.51432 4.12208 3.42627 -0.013795 -0.025293 -0.011435
13.50946 6.42405 4.17306 -0.008627 0.006180 -0.005158
14.15713 7.37183 4.97322 -0.005847 0.003236 -0.010310
13.68610 8.68316 4.99563 0.001166 0.005575 0.000591
12.37927 6.76056 3.42820 0.012084 0.004387 -0.001918
11.91624 8.07973 3.46959 0.003617 -0.000362 -0.007219
12.57043 9.04474 4.23638 0.008249 -0.001572 0.000219
2.34538 6.46776 14.23056 -0.023622 0.006384 0.017458
1.48648 5.87785 12.13822 -0.014719 0.017696 0.058353
0.34626 6.23312 13.03324 0.004731 -0.004040 -0.012275
14.03503 6.35318 12.63878 0.002057 -0.001504 -0.005405
13.22458 6.80352 13.68480 -0.020842 0.007942 -0.003924
11.58158 8.39329 13.09957 -0.001872 0.016326 -0.003478
10.22089 8.73474 12.99915 0.000368 -0.001889 -0.000377
9.83325 10.04746 12.72480 0.003260 -0.000002 0.000263
10.82037 11.00515 12.49955 -0.000653 0.006047 -0.002293
10.72419 12.44145 12.28699 0.000832 -0.008130 -0.001154
12.95419 11.85347 12.33929 -0.046175 -0.012405 0.005854
12.18712 10.64325 12.56205 0.009697 0.015553 -0.001629
12.59181 9.35428 12.87324 -0.003047 -0.008330 0.001901
13.78425 7.08179 -0.03977 0.000884 0.002113 0.002009
0.11272 6.97309 0.32893 0.002952 -0.000616 -0.003083
0.85837 6.52483 14.30418 0.010957 0.000173 0.000816
12.49985 14.25050 11.88808 0.001249 -0.000137 0.000168
11.90637 0.20260 10.89610 -0.000209 0.001191 -0.000440
12.21772 1.51578 10.56583 -0.000800 0.002142 -0.002025
13.54070 0.25004 12.69649 0.001590 -0.001019 0.000110
13.84027 1.56722 12.37613 0.000746 -0.000648 -0.002199
13.18604 2.20295 11.31038 0.000365 -0.000011 -0.000605
12.99325 4.16509 9.96157 -0.002284 0.003395 -0.006128
13.76992 4.33156 8.81709 -0.003182 0.001692 0.002125
13.24817 5.06478 7.74887 -0.007417 0.005649 0.010601
11.71902 4.72503 10.07098 0.007054 0.003844 -0.009636
11.21029 5.45849 8.99476 0.004617 0.005983 0.003321
11.97062 5.62471 7.83358 0.005480 0.014752 -0.005047
7.40491 0.25079 2.56876 0.003492 -0.052948 -0.008448
3.74150 0.68340 12.22432 0.013565 0.007866 -0.001078
4.93806 5.29270 6.18987 6.401074 -3.058555 -4.507201
8.71178 6.09204 1.00750 -0.008922 -0.036065 -0.100108
7.19766 12.67306 7.52703 -0.000343 0.008640 0.012510
1.77398 13.05396 3.15375 0.003033 -0.001372 -0.003977
2.19321 8.09301 9.11103 0.077327 -0.119655 -0.094744
12.30368 0.54365 1.58527 0.008186 -0.007751 -0.003066
2.62996 6.02880 12.92544 0.011442 -0.007388 -0.024999
12.14735 12.90559 12.18585 0.004851 0.001364 -0.003092
4.86019 12.35332 4.72842 0.002989 0.000509 0.000554
1.13250 12.83212 7.74347 -0.000567 0.002391 -0.001626
0.57038 13.31026 10.15313 -0.000554 0.002251 -0.000352
5.09487 -0.01510 8.31758 0.002910 -0.001465 -0.003839
3.57998 1.35851 6.60310 -0.002970 -0.007642 0.004239
5.10068 2.68095 5.10130 0.102947 0.055570 0.034968
2.72285 3.91092 0.36041 -0.003867 -0.000092 -0.004298
2.08404 2.35968 13.47442 -0.000896 -0.000884 0.001226
6.07944 0.75522 13.53267 0.001020 -0.000222 0.001431
6.72918 2.34649 0.41405 0.000343 0.000104 0.003657
4.25784 7.90367 3.65190 0.004102 0.004914 -0.011787
5.64719 6.50148 2.12867 0.009507 0.002975 0.009941
2.95976 3.18537 2.70970 -0.001655 -0.001135 0.000128
1.52270 4.62496 4.17014 -0.011456 0.000169 -0.009425
2.15269 6.97584 4.62705 -0.020891 0.013744 -0.014484
8.25551 0.28734 1.98320 -0.007112 0.000005 0.009260
8.13926 3.56649 8.27408 -0.109487 0.034469 -0.104321
9.46187 1.85509 12.23692 0.002293 -0.000349 -0.001752
10.34901 2.45671 14.52929 0.000304 0.000659 -0.000092
7.16085 5.52639 12.13056 0.003288 0.011918 0.002908
5.49570 3.96558 11.66608 -0.015601 0.000510 -0.007595
3.72219 5.00149 10.21158 -0.002816 0.010709 0.019649
8.63381 6.16078 5.57990 -0.010145 0.022851 -0.102049
9.02101 5.04087 3.42646 -0.037196 0.017358 0.048716
7.84003 8.63836 1.35011 -0.002364 0.007586 0.003461
7.37174 9.73422 3.54705 0.001570 0.006925 -0.015560
8.43259 9.19370 10.27763 0.002489 0.001290 0.002905
6.89787 8.73831 8.36307 0.001061 0.002399 0.000151
10.25872 8.80031 5.66577 -0.011437 -0.006419 0.001772
11.78514 9.23388 7.56028 0.001622 0.001224 -0.000056
10.88532 9.43616 9.88795 0.000604 0.000330 0.002099
4.64877 5.64588 5.27345 -0.164006 0.187980 -0.230536
10.62636 0.37756 8.29535 -0.002738 0.003752 -0.006537
14.03329 2.32655 5.98311 -0.005259 -0.000612 -0.001555
1.03854 2.28638 4.60646 -0.002251 -0.001784 -0.005178
13.56774 12.70820 5.68768 -0.001765 0.002131 -0.001229
11.81855 13.55399 4.38142 -0.000744 0.000837 -0.001861
9.72032 12.24179 4.16304 -0.000888 -0.001103 0.001350
3.67200 12.46162 14.08477 0.002335 0.000309 -0.000450
2.33415 13.77784 0.65058 -0.000228 0.000051 0.000746
2.85322 10.63172 3.55751 0.000308 0.004141 -0.000694
4.26262 9.36874 1.91797 0.007388 0.005274 -0.003024
6.28170 10.58305 10.32209 0.004816 0.001383 -0.001128
5.09212 9.31040 12.09925 0.004511 0.002617 0.003475
6.37062 12.33586 -0.01487 0.002162 -0.000800 0.001565
7.49950 13.51455 13.22862 0.001884 -0.000268 -0.000066
7.42767 12.74449 10.88105 0.001544 -0.000106 -0.002945
6.32610 12.35425 7.93937 0.005965 0.000685 -0.002869
14.09941 10.70405 9.93707 0.000331 -0.000268 0.001665
9.69430 10.17071 0.99738 -0.000410 -0.001043 0.004896
8.95790 12.53447 1.28500 -0.000196 -0.000511 0.001795
13.86131 11.40731 0.81621 0.001129 0.000913 -0.000191
1.23233 11.21786 13.75728 0.001563 -0.000248 0.000123
2.95460 9.54994 13.00470 0.002405 0.002316 0.000576
11.79829 3.87515 4.71360 -0.013973 -0.003560 -0.005015
11.02209 1.81923 3.56058 -0.002377 0.009963 0.005411
14.34810 2.09183 0.82552 0.000898 0.000281 -0.001246
0.07040 4.21031 2.08127 -0.000269 0.000531 -0.005803
14.21254 9.42091 5.59919 -0.002062 0.003426 -0.001693
-0.01132 7.12463 5.66532 -0.003604 -0.000665 0.001183
11.86196 6.01477 2.82423 -0.006677 -0.000364 0.004917
11.04183 8.34732 2.87706 -0.004370 -0.005055 0.005637
12.21940 10.07763 4.23454 -0.000008 -0.001343 0.001640
2.50486 7.36566 8.43984 -0.109399 0.218410 0.164251
13.63405 6.19054 11.63898 -0.002637 -0.001555 -0.001000
9.47047 7.96753 13.18466 0.000697 0.001316 0.001562
8.77757 10.32005 12.69877 0.002194 -0.000780 -0.000536
13.63994 9.08419 12.96413 -0.000398 0.000560 0.001060
13.09780 7.43104 0.72829 -0.002070 0.000679 0.001513
0.51208 7.18301 1.32213 -0.002710 0.001930 -0.001712
11.71525 2.00915 9.73547 -0.000077 0.000744 -0.002521
11.07275 14.34952 10.27307 0.000665 0.000945 -0.002013
14.00163 14.44519 13.44824 -0.000788 0.000637 0.000628
14.59555 2.11545 12.93824 -0.000236 0.000661 0.001077
13.84873 5.21437 6.85150 -0.005397 -0.000212 -0.006146
14.77693 3.91491 8.78749 -0.002395 -0.008242 0.003444
11.14427 4.59156 10.98905 0.001819 -0.000541 0.000691
10.22398 5.91877 9.07192 0.003812 -0.005321 -0.014115
11.57888 6.21367 7.00378 -0.009300 -0.012952 0.003319
3.57138 6.03858 12.54076 -0.000319 0.003084 0.009313
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 8 DIRECTION 1 : -0.993 0.140 0.616
rigid augmentation : -0.625 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.368 0.140 0.616
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 23/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 26( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11906998
-V(xc)+E(xc) XCENC = 0.14910794
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25721838
---------------------------------------------------
free energy TOTEN = -0.22718043 eV
energy without entropy = -0.22718043
----------------------------------------- Iteration 26( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14245E+01 rms(broyden)= 0.13980E+01
rms(prec ) = 0.15007E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11906998
-V(xc)+E(xc) XCENC = 0.14910794
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24937021
---------------------------------------------------
free energy TOTEN = -0.21933225 eV
energy without entropy = -0.21933225
----------------------------------------- Iteration 26( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.69205E+00 rms(broyden)= 0.69015E+00
rms(prec ) = 0.73427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
1.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12952254
-V(xc)+E(xc) XCENC = 0.16106119
PAW double counting = 0.00277492 -0.00277709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24023047
---------------------------------------------------
free energy TOTEN = -0.20869399 eV
energy without entropy = -0.20869399
----------------------------------------- Iteration 26( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483245; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483186; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20092E+00 rms(broyden)= 0.20054E+00
rms(prec ) = 0.21173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
0.8683 2.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13785103
-V(xc)+E(xc) XCENC = 0.17041879
PAW double counting = 0.01169945 -0.01170411
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23335670
---------------------------------------------------
free energy TOTEN = -0.20079360 eV
energy without entropy = -0.20079360
----------------------------------------- Iteration 26( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.86439E-01 rms(broyden)= 0.86370E-01
rms(prec ) = 0.92754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
2.4365 1.6880 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13867985
-V(xc)+E(xc) XCENC = 0.17143461
PAW double counting = 0.01553741 -0.01554382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23270984
---------------------------------------------------
free energy TOTEN = -0.19996149 eV
energy without entropy = -0.19996149
----------------------------------------- Iteration 26( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483243; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483188; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16508E-01 rms(broyden)= 0.16464E-01
rms(prec ) = 0.21406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.4768 1.6961 0.8973 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13819171
-V(xc)+E(xc) XCENC = 0.17082606
PAW double counting = 0.01868255 -0.01869001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23307790
---------------------------------------------------
free energy TOTEN = -0.20045100 eV
energy without entropy = -0.20045100
----------------------------------------- Iteration 26( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483196; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483235; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10227E-01 rms(broyden)= 0.10190E-01
rms(prec ) = 0.14167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.5205 1.7305 1.4171 0.7843 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13818699
-V(xc)+E(xc) XCENC = 0.17079164
PAW double counting = 0.01880229 -0.01880975
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23307542
---------------------------------------------------
free energy TOTEN = -0.20047823 eV
energy without entropy = -0.20047823
----------------------------------------- Iteration 26( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483219; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483212; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.48525E-02 rms(broyden)= 0.48318E-02
rms(prec ) = 0.80275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.5751 1.8875 1.4743 0.9742 0.8182 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13817794
-V(xc)+E(xc) XCENC = 0.17075397
PAW double counting = 0.01886387 -0.01887136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23307685
---------------------------------------------------
free energy TOTEN = -0.20050832 eV
energy without entropy = -0.20050832
----------------------------------------- Iteration 26( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483222; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.25118E-02 rms(broyden)= 0.25091E-02
rms(prec ) = 0.51077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.6104 2.2176 1.6489 1.2050 0.9494 0.8165 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13816778
-V(xc)+E(xc) XCENC = 0.17072718
PAW double counting = 0.01889565 -0.01890314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23308168
---------------------------------------------------
free energy TOTEN = -0.20052978 eV
energy without entropy = -0.20052978
----------------------------------------- Iteration 26( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483206; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483225; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12017E-02 rms(broyden)= 0.12000E-02
rms(prec ) = 0.25425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
3.2516 2.5522 1.7491 1.2032 1.2032 0.7963 0.7963 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13818455
-V(xc)+E(xc) XCENC = 0.17072732
PAW double counting = 0.01888072 -0.01888817
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23306429
---------------------------------------------------
free energy TOTEN = -0.20052897 eV
energy without entropy = -0.20052897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -0.0302 0.00000
3 -0.0844 0.00000
4 0.0155 0.00000
5 0.0322 0.00000
6 0.0065 0.00000
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95 0.0108 0.00000
96 0.0159 0.00000
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152 0.0729 0.00000
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225 0.0270 0.00000
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256 -0.0263 0.00000
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258 0.0262 0.00000
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263 -0.0022 0.00000
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267 0.0249 0.00000
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270 0.0033 0.00000
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273 -0.0431 0.00000
274 0.0155 0.00000
275 -0.0103 0.00000
276 0.0163 0.00000
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278 0.0527 0.00000
279 0.0097 0.00000
280 0.0064 0.00000
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282 0.0176 0.00000
283 0.0090 0.00000
284 0.0070 0.00000
285 0.0124 0.00000
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287 -0.0098 0.00000
288 -0.0462 0.00000
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290 0.0142 0.00000
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292 -0.0108 0.00000
293 0.0074 0.00000
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295 -0.0082 0.00000
296 -0.0173 0.00000
297 0.0057 0.00000
298 0.0179 0.00000
299 -0.2089 0.00000
300 -0.0674 0.00000
301 0.0136 0.00000
302 -0.0359 0.00000
303 -0.0685 0.00000
304 -0.0762 0.00000
305 -0.0062 0.00000
306 -0.0360 0.00000
307 0.0047 0.00000
308 -0.0393 0.00000
309 -0.0090 0.00000
310 0.0103 0.00000
311 0.0101 0.00000
312 -0.0136 0.00000
313 0.0163 0.00000
314 -0.0409 0.00000
315 0.0069 0.00000
316 -0.0051 0.00000
317 -0.0429 0.00000
318 0.0098 0.00000
319 -0.0107 0.00000
320 -0.0379 0.00000
321 -0.0265 0.00000
322 -0.0573 0.00000
323 -0.0443 0.00000
324 0.0107 0.00000
325 -0.0253 0.00000
326 -0.0344 0.00000
327 0.0025 0.00000
328 0.0210 0.00000
329 0.0129 0.00000
330 -0.0180 0.00000
331 -0.0017 0.00000
332 -0.0135 0.00000
333 0.0267 0.00000
334 0.0149 0.00000
335 0.0060 0.00000
336 0.0106 0.00000
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338 -0.0702 0.00000
339 0.0117 0.00000
340 -0.0074 0.00000
341 -0.0146 0.00000
342 -0.0055 0.00000
343 -0.0735 0.00000
344 0.0098 0.00000
345 0.0143 0.00000
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349 0.0286 0.00000
350 -0.0305 0.00000
351 0.0166 0.00000
352 0.0223 0.00000
353 0.0106 0.00000
354 -0.0030 0.00000
355 0.0181 0.00000
356 0.0229 0.00000
357 0.0148 0.00000
358 0.0223 0.00000
359 0.0279 0.00000
360 0.0329 0.00000
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366 0.0223 0.00000
367 0.0202 0.00000
368 0.0372 0.00000
369 -0.0074 0.00000
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371 0.0063 0.00000
372 -0.0248 0.00000
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374 -0.0115 0.00000
375 -0.0103 0.00000
376 -0.0028 0.00000
377 0.0589 0.00000
378 -0.0325 0.00000
379 -0.0163 0.00000
380 0.0523 0.00000
381 -0.0378 0.00000
382 0.0551 0.00000
383 -0.0492 0.00000
384 -0.0263 0.00000
385 -0.0404 0.00000
386 -0.0856 0.00000
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388 -0.0244 0.00000
389 -0.0430 0.00000
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391 -0.0488 0.00000
392 -0.0119 0.00000
393 0.0665 0.00000
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395 -0.0283 0.00000
396 -0.0319 0.00000
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398 -0.1079 0.00000
399 0.0530 0.00000
400 0.0069 0.00000
401 -0.0033 0.00000
402 -0.0820 0.00000
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405 0.0136 0.00000
406 0.0302 0.00000
407 -0.0014 0.00000
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409 -0.0034 0.00000
410 -0.0221 0.00000
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456 -0.0070 0.00000
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485 -0.0075 0.00000
486 -0.0517 0.00000
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488 -0.0130 0.00000
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492 0.0624 0.00000
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566 -0.0008 0.00000
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568 0.0003 0.00000
k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
1 0.0085 0.00000
2 -0.0302 0.00000
3 -0.0844 0.00000
4 0.0155 0.00000
5 0.0322 0.00000
6 0.0065 0.00000
7 0.0005 0.00000
8 0.0055 0.00000
9 0.0403 0.00000
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550 0.0099 0.00000
551 0.0067 0.00000
552 0.0136 0.00000
553 0.0169 0.00000
554 0.0065 0.00000
555 0.0137 0.00000
556 0.0133 0.00000
557 0.0031 0.00000
558 -0.0093 0.00000
559 0.0025 0.00000
560 0.0217 0.00000
561 0.0220 0.00000
562 -0.0219 0.00000
563 0.0135 0.00000
564 -0.0026 0.00000
565 0.0068 0.00000
566 0.0058 0.00000
567 0.0215 0.00000
568 0.0082 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 8 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
16.81095 -5.90212-10.71215
-5.90219 3.78045 3.35106
-10.71215 3.35106 8.64513
POSITION FORCE-CONSTANT FOR ION 8 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.002002 0.173041 0.176193
6.91212 12.64202 2.47850 -0.020353 0.107473 0.044932
3.30114 13.37095 6.54526 0.060577 0.030629 -0.073589
1.58211 14.48371 12.77615 0.006323 0.000524 -0.010557
5.66537 1.17627 10.96933 -0.004710 -0.008167 -0.001862
5.21834 4.06796 1.48534 0.026341 -0.045571 -0.027845
3.10052 6.07421 7.38022 -0.401476 0.352237 0.366658
7.00621 4.35706 5.61532 13.619855 -8.405200 -11.337171
7.95648 3.23705 10.79214 0.029300 -0.033559 0.038858
10.46410 4.64492 1.65089 0.016553 -0.016549 0.008016
7.14046 7.15171 14.59836 -0.006480 0.003040 -0.010236
7.56563 8.55524 5.89892 0.015973 0.016931 0.043997
7.08709 11.41785 5.56091 0.035314 0.072577 0.058110
7.87589 14.15857 9.20561 0.010415 -0.029986 -0.069159
12.55273 0.37948 6.64386 -0.010605 -0.006806 0.001580
2.68650 0.52679 2.77040 0.016479 0.007703 0.002374
0.46815 11.32224 4.06449 0.002892 0.013009 -0.001056
4.82497 10.05974 14.58369 -0.001482 0.005782 0.004586
3.88877 7.78641 10.68470 0.009209 0.005005 0.015889
0.24402 8.81852 8.03446 -0.016580 0.007980 -0.008425
12.14378 9.39982 0.59570 -0.004385 0.015083 0.002249
9.96516 0.75406 1.54958 -0.038455 0.017146 0.012206
14.38940 14.31921 1.27489 -0.001407 0.001630 0.001696
14.08625 5.15619 4.15751 -0.001973 -0.017803 -0.006435
3.26092 6.85370 0.04397 -0.004058 -0.001426 -0.004792
1.46944 5.54052 10.95839 -0.003305 -0.001234 0.019057
11.87646 7.09844 13.40931 -0.006627 0.006866 -0.001797
9.80663 13.22778 12.20053 -0.001434 0.003450 -0.000279
14.26176 12.03870 12.26813 -0.019699 0.009727 0.002833
13.56389 3.49200 11.05340 -0.000398 -0.009268 0.004330
6.94073 1.39539 3.23779 -0.010062 -0.229181 -0.049232
6.69807 13.76927 2.91821 0.002472 -0.099449 -0.033087
5.73006 14.19730 3.98090 -0.029049 -0.015694 0.014288
4.89931 13.43949 4.79360 0.017324 0.009900 -0.021604
4.14177 14.13787 5.74256 -0.057370 -0.030080 0.033404
3.08834 13.71051 7.86363 -0.019342 0.017373 0.065279
1.84945 13.32218 8.40267 0.006538 0.001249 -0.013129
1.54259 13.57888 9.74126 -0.000649 0.002655 0.006196
2.49606 14.22376 10.52246 0.003726 -0.005419 -0.017401
2.52949 -0.01532 12.00083 0.000659 0.006447 0.025064
4.56728 0.65488 11.07201 0.007718 0.008943 0.009479
3.72340 14.60059 9.97406 -0.003782 0.001103 0.008820
4.05908 14.35418 8.65308 -0.011560 -0.009098 -0.011557
4.22965 0.85440 5.88760 -0.022945 0.058346 0.036353
5.07414 1.59449 5.05825 0.140461 -0.051236 0.022988
5.88016 0.90440 4.16291 0.021952 0.006973 -0.011404
4.04391 1.46060 13.38077 0.002519 0.001572 0.003686
3.08155 2.32560 13.91170 0.000866 0.001423 0.003426
3.39216 3.15733 14.98597 -0.006557 -0.001936 -0.004124
5.32635 1.42589 13.94171 0.003016 -0.003964 -0.001517
5.73010 2.34468 -0.02139 -0.005643 -0.005766 -0.001592
4.76818 3.21885 0.50108 0.004523 0.019640 0.009566
4.36192 4.78614 2.30430 -0.032355 0.055429 0.035700
4.74635 6.09826 2.58849 -0.015534 0.004943 -0.008911
3.95336 6.87997 3.42936 -0.025641 -0.008534 -0.025899
3.22089 4.22932 2.89355 0.006681 -0.004568 0.002056
2.42816 5.03247 3.72017 -0.002617 0.014597 0.003054
2.77735 6.36095 3.98043 0.001747 0.004502 -0.025628
4.18722 5.48975 7.34636 -0.019583 -0.414081 -1.353257
6.16769 4.66812 6.44669 -10.420787 9.867330 9.423891
6.18888 4.44474 7.91424 -0.145170 -1.643151 0.456699
7.18922 3.89859 8.69198 -0.068227 0.071113 -0.013020
6.93271 3.79430 10.06494 0.032754 0.104536 0.077910
8.27940 3.64007 12.06486 0.003163 -0.004548 -0.010981
9.16911 2.78014 12.73449 0.000302 -0.000935 0.000491
9.65997 3.11174 13.99701 -0.001769 0.002159 -0.000253
9.20100 4.28941 14.57782 0.003000 -0.006477 -0.001126
9.59567 4.97547 0.85859 -0.025018 0.034443 -0.010484
7.91384 6.23031 14.83245 0.014074 -0.006444 0.021354
8.29243 5.11441 13.92044 -0.000805 -0.003279 -0.007312
7.83424 4.84145 12.64225 0.001949 0.000616 0.004180
5.68755 4.15554 10.61083 0.058220 -0.060799 -0.032490
4.69421 4.71898 9.80326 0.064157 0.076072 -0.052659
4.97468 4.88772 8.45116 0.077909 -0.203007 0.039363
8.50706 6.78048 2.23805 0.008073 -0.017930 0.055133
8.71780 6.08333 3.43724 0.028960 0.096075 -0.030264
8.48207 6.70954 4.65263 0.208439 0.218244 -0.008364
8.03896 8.10350 2.27579 -0.006695 0.027232 -0.009130
7.76342 8.71700 3.50377 -0.009694 -0.001299 -0.011221
7.98211 8.00951 4.68533 0.041184 -0.052518 -0.055014
8.48382 8.75262 6.90546 -0.035960 -0.013662 -0.044320
7.97079 8.86115 8.20508 -0.002078 0.004090 0.010612
8.83820 9.11272 9.26833 -0.002614 -0.000236 -0.002374
9.85753 8.89302 6.67462 0.012414 0.002355 0.004132
10.71366 9.14193 7.75034 -0.001251 -0.000150 -0.004807
10.21227 9.25451 9.04918 0.003365 0.000701 0.005641
7.67737 12.20295 6.28514 -0.007045 -0.037727 -0.013217
8.06017 13.58301 8.14076 -0.001871 -0.007060 0.019813
9.22149 13.69194 7.21567 -0.002414 -0.001776 0.001223
10.38020 14.42573 7.36775 0.000877 0.004791 0.002808
11.34088 14.32653 6.35053 0.014981 0.004557 -0.000073
13.70055 0.20899 5.88957 0.009715 0.002023 -0.006698
14.41266 1.38070 5.59799 -0.004436 0.000574 0.002627
0.50689 1.37485 4.87741 0.002145 0.004271 -0.001443
0.89014 0.13834 4.37228 -0.002573 0.000577 0.001004
1.85046 14.46794 3.30568 -0.023025 -0.022615 0.001851
0.77016 12.50477 3.97863 -0.014345 -0.019634 0.004914
0.15316 13.65735 4.68623 -0.002427 -0.002400 0.001284
14.07981 13.63040 5.41563 -0.001206 -0.002093 -0.000122
11.08902 13.57298 5.18823 -0.000020 -0.002132 -0.003289
9.90671 12.83559 5.05902 0.002759 -0.002375 -0.003821
8.98540 12.88315 6.09810 -0.001276 -0.002800 -0.001105
2.53959 12.30345 2.22215 0.003316 -0.003625 -0.006141
2.76837 12.82412 0.94389 0.000082 0.001062 -0.002346
3.56150 12.12014 0.04317 -0.000148 0.002757 -0.000487
3.06214 11.05144 2.57489 0.001353 -0.001671 0.001451
3.84682 10.34344 1.66831 0.002451 -0.006516 0.002561
4.12117 10.89201 0.41539 0.005327 -0.007233 -0.006613
5.56852 10.75286 13.63444 -0.001559 -0.003243 -0.000390
5.59821 10.24674 12.33514 0.000829 -0.001229 -0.000138
6.27419 10.96686 11.34448 -0.001003 -0.001407 -0.000611
6.27762 11.90970 13.97679 0.000914 -0.001446 -0.003803
6.94292 12.61267 12.97587 0.001142 0.001875 0.000144
6.92543 12.16247 11.65160 -0.001310 -0.000739 0.002123
2.82875 8.29661 10.33235 -0.017293 -0.012141 -0.046130
1.00545 8.81435 8.99186 0.048816 -0.029122 0.010121
0.87473 9.57527 10.27686 -0.007140 0.007257 0.006957
-0.09717 10.47686 10.67909 0.002375 0.000010 0.003837
0.08321 11.03714 11.94725 0.009454 -0.012223 -0.000435
11.81085 10.60756 0.81083 0.003056 -0.016649 -0.002520
10.42125 10.98336 0.99240 -0.009737 -0.001139 0.000281
10.01553 12.29487 1.14956 0.005718 -0.008119 -0.000412
11.00547 13.29140 1.18374 -0.005036 0.019947 0.003617
10.96967 0.03771 1.47311 0.034322 -0.039473 -0.007314
13.17063 14.19057 1.27849 -0.002515 -0.006327 -0.002521
12.37050 12.95575 1.07228 0.004332 -0.003612 -0.000441
12.80289 11.66590 0.87605 0.001083 0.005399 0.001868
1.14977 10.72694 12.78773 -0.003343 0.002139 0.000860
2.11444 9.80681 12.35906 -0.003323 -0.001490 -0.004586
1.96471 9.25383 11.09174 -0.003557 0.007084 0.012159
12.65326 1.80622 2.13596 -0.001163 -0.002173 -0.002634
11.92242 2.32507 3.21704 0.008084 0.005168 -0.000866
12.35149 3.48152 3.86024 -0.002251 -0.004245 -0.001378
13.78462 2.48652 1.66817 -0.001171 0.000726 0.002463
14.21258 3.64397 2.31597 -0.000052 -0.002293 -0.001880
13.51432 4.12208 3.42627 0.008498 0.016895 0.009878
13.50946 6.42405 4.17306 -0.006857 0.015210 0.001095
14.15713 7.37183 4.97322 0.005725 -0.004770 0.004723
13.68610 8.68316 4.99563 -0.001864 -0.001761 -0.001259
12.37927 6.76056 3.42820 0.003195 -0.002069 0.000025
11.91624 8.07973 3.46959 -0.003296 0.001744 -0.003690
12.57043 9.04474 4.23638 0.002226 -0.006294 -0.001077
2.34538 6.46776 14.23056 0.006095 -0.000152 -0.002248
1.48648 5.87785 12.13822 0.002052 -0.004189 -0.017590
0.34626 6.23312 13.03324 -0.000444 0.000392 0.002020
14.03503 6.35318 12.63878 -0.000953 -0.000774 0.000490
13.22458 6.80352 13.68480 0.004990 -0.002720 0.000883
11.58158 8.39329 13.09957 -0.001208 -0.010205 0.001129
10.22089 8.73474 12.99915 -0.001149 -0.000857 0.000275
9.83325 10.04746 12.72480 -0.000847 -0.001930 -0.000092
10.82037 11.00515 12.49955 0.001385 0.000035 0.001120
10.72419 12.44145 12.28699 0.002377 -0.006631 0.000792
12.95419 11.85347 12.33929 0.012145 -0.001400 -0.001941
12.18712 10.64325 12.56205 -0.002746 -0.004415 -0.000888
12.59181 9.35428 12.87324 0.002172 0.003487 -0.000496
13.78425 7.08179 -0.03977 -0.000937 -0.000669 0.000308
0.11272 6.97309 0.32893 -0.000638 -0.000519 0.001383
0.85837 6.52483 14.30418 -0.001587 -0.001104 -0.000471
12.49985 14.25050 11.88808 -0.001022 -0.003592 0.000471
11.90637 0.20260 10.89610 0.001695 0.000898 0.000599
12.21772 1.51578 10.56583 -0.000706 -0.003560 0.000664
13.54070 0.25004 12.69649 -0.001314 0.000936 -0.000468
13.84027 1.56722 12.37613 -0.000301 -0.002262 0.000861
13.18604 2.20295 11.31038 0.002372 0.011059 -0.002520
12.99325 4.16509 9.96157 -0.001615 0.002930 -0.005501
13.76992 4.33156 8.81709 0.002127 -0.003786 0.001211
13.24817 5.06478 7.74887 0.001111 -0.001731 -0.002361
11.71902 4.72503 10.07098 -0.000613 -0.002732 0.002898
11.21029 5.45849 8.99476 -0.003107 -0.001055 0.000597
11.97062 5.62471 7.83358 -0.000407 -0.000135 -0.003282
7.40491 0.25079 2.56876 -0.028759 0.116728 0.028141
3.74150 0.68340 12.22432 -0.003313 -0.003815 -0.006245
4.93806 5.29270 6.18987 -3.502284 -0.148770 2.256508
8.71178 6.09204 1.00750 0.002296 -0.015057 -0.027848
7.19766 12.67306 7.52703 -0.004216 0.007055 0.001619
1.77398 13.05396 3.15375 0.007556 0.014389 -0.001342
2.19321 8.09301 9.11103 -0.038634 0.060181 0.049132
12.30368 0.54365 1.58527 -0.006401 0.004780 -0.001536
2.62996 6.02880 12.92544 -0.000627 -0.002014 0.006004
12.14735 12.90559 12.18585 -0.000895 0.003180 0.000975
4.86019 12.35332 4.72842 0.002026 -0.003248 -0.001072
1.13250 12.83212 7.74347 -0.000491 -0.002761 0.001240
0.57038 13.31026 10.15313 0.000641 -0.002155 -0.000340
5.09487 -0.01510 8.31758 0.002134 -0.003410 0.007278
3.57998 1.35851 6.60310 0.005611 0.001426 -0.000723
5.10068 2.68095 5.10130 -0.090661 0.083044 0.013244
2.72285 3.91092 0.36041 0.002341 -0.000053 0.001309
2.08404 2.35968 13.47442 0.000194 0.000655 -0.000063
6.07944 0.75522 13.53267 0.000683 -0.000322 -0.001053
6.72918 2.34649 0.41405 0.002112 0.002799 -0.009553
4.25784 7.90367 3.65190 0.004465 -0.008039 0.005983
5.64719 6.50148 2.12867 0.002199 -0.001171 0.005553
2.95976 3.18537 2.70970 -0.005407 0.000029 -0.004252
1.52270 4.62496 4.17014 0.003023 0.000172 0.002889
2.15269 6.97584 4.62705 0.006839 -0.007712 0.005917
8.25551 0.28734 1.98320 0.035341 0.003350 -0.021481
8.13926 3.56649 8.27408 0.027373 -0.057848 0.043179
9.46187 1.85509 12.23692 -0.000043 -0.000232 0.000219
10.34901 2.45671 14.52929 0.001172 -0.000032 -0.000637
7.16085 5.52639 12.13056 -0.000328 -0.000893 0.000161
5.49570 3.96558 11.66608 0.005815 -0.009904 0.000180
3.72219 5.00149 10.21158 0.018153 0.046041 -0.005762
8.63381 6.16078 5.57990 0.071776 0.137889 -0.097836
9.02101 5.04087 3.42646 -0.002467 0.006808 -0.003446
7.84003 8.63836 1.35011 -0.001376 -0.002194 0.001190
7.37174 9.73422 3.54705 -0.002136 -0.004418 -0.005796
8.43259 9.19370 10.27763 0.000219 -0.001722 0.001056
6.89787 8.73831 8.36307 0.000171 -0.004798 -0.002759
10.25872 8.80031 5.66577 -0.004391 -0.004519 0.000228
11.78514 9.23388 7.56028 0.001473 -0.001147 0.000969
10.88532 9.43616 9.88795 0.001050 -0.001411 0.000466
4.64877 5.64588 5.27345 0.243474 0.072014 0.127531
10.62636 0.37756 8.29535 0.003376 -0.002554 0.004499
14.03329 2.32655 5.98311 0.002041 0.001152 0.000112
1.03854 2.28638 4.60646 -0.001773 0.003367 0.000336
13.56774 12.70820 5.68768 0.000907 -0.002731 0.000022
11.81855 13.55399 4.38142 0.000334 -0.001469 -0.000592
9.72032 12.24179 4.16304 0.002127 -0.004586 -0.000033
3.67200 12.46162 14.08477 -0.000721 -0.001401 -0.000204
2.33415 13.77784 0.65058 -0.001154 -0.000849 -0.001139
2.85322 10.63172 3.55751 -0.000651 -0.005021 0.000145
4.26262 9.36874 1.91797 -0.000149 -0.002416 0.001715
6.28170 10.58305 10.32209 0.000327 -0.002751 0.000864
5.09212 9.31040 12.09925 -0.000820 -0.002081 -0.001563
6.37062 12.33586 -0.01487 -0.000624 -0.002620 -0.004474
7.49950 13.51455 13.22862 0.001052 -0.000165 -0.000691
7.42767 12.74449 10.88105 0.000730 -0.002174 0.002589
6.32610 12.35425 7.93937 0.002016 -0.008891 0.005511
14.09941 10.70405 9.93707 -0.001528 -0.001884 -0.000931
9.69430 10.17071 0.99738 0.000023 -0.002085 0.002227
8.95790 12.53447 1.28500 0.005176 -0.003497 -0.004871
13.86131 11.40731 0.81621 -0.000512 -0.000913 -0.000387
1.23233 11.21786 13.75728 -0.001642 -0.001252 -0.000576
2.95460 9.54994 13.00470 -0.000818 -0.002215 -0.000747
11.79829 3.87515 4.71360 0.002974 0.004824 -0.001002
11.02209 1.81923 3.56058 0.003853 -0.004068 -0.003450
14.34810 2.09183 0.82552 -0.001093 -0.000528 -0.000136
0.07040 4.21031 2.08127 -0.000302 0.000253 0.001645
14.21254 9.42091 5.59919 0.000536 -0.003307 0.001778
-0.01132 7.12463 5.66532 0.001763 -0.000302 0.000098
11.86196 6.01477 2.82423 -0.003200 0.001604 -0.000087
11.04183 8.34732 2.87706 -0.002653 -0.003914 0.002601
12.21940 10.07763 4.23454 -0.001356 -0.000989 0.000042
2.50486 7.36566 8.43984 0.062197 -0.107051 -0.082295
13.63405 6.19054 11.63898 0.000480 -0.000107 -0.000448
9.47047 7.96753 13.18466 -0.000804 -0.001034 0.000546
8.77757 10.32005 12.69877 0.000522 -0.001906 -0.000083
13.63994 9.08419 12.96413 0.000169 -0.000886 -0.000839
13.09780 7.43104 0.72829 -0.000274 -0.001757 0.000809
0.51208 7.18301 1.32213 0.000718 -0.001391 0.001051
11.71525 2.00915 9.73547 0.001126 0.001382 0.001882
11.07275 14.34952 10.27307 0.000337 -0.001781 0.001870
14.00163 14.44519 13.44824 -0.000923 -0.001097 -0.000366
14.59555 2.11545 12.93824 -0.000803 0.000266 -0.000396
13.84873 5.21437 6.85150 0.002268 0.000756 0.001657
14.77693 3.91491 8.78749 0.001556 0.002873 -0.000811
11.14427 4.59156 10.98905 -0.000702 -0.000112 0.000818
10.22398 5.91877 9.07192 -0.000211 0.001576 -0.000061
11.57888 6.21367 7.00378 -0.001395 0.000732 0.000181
3.57138 6.03858 12.54076 0.000141 0.001463 -0.003099
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 8 DIRECTION 2 : 0.134 -0.667 -0.108
rigid augmentation : -0.000 -0.625 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.134 -6.042 -0.108
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 24/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 27( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788801E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788737E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12071023
-V(xc)+E(xc) XCENC = 0.13979673
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.28212788
---------------------------------------------------
free energy TOTEN = -0.26304138 eV
energy without entropy = -0.26304138
----------------------------------------- Iteration 27( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788801E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788737E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16216E+01 rms(broyden)= 0.15995E+01
rms(prec ) = 0.17157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12071023
-V(xc)+E(xc) XCENC = 0.13979673
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25280494
---------------------------------------------------
free energy TOTEN = -0.23371845 eV
energy without entropy = -0.23371845
----------------------------------------- Iteration 27( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483254; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483177; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.81359E+00 rms(broyden)= 0.81107E+00
rms(prec ) = 0.86644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
1.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12698672
-V(xc)+E(xc) XCENC = 0.14788096
PAW double counting = 0.01889658 -0.01891201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24767084
---------------------------------------------------
free energy TOTEN = -0.22679203 eV
energy without entropy = -0.22679203
----------------------------------------- Iteration 27( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483287; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483145; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.44049E+00 rms(broyden)= 0.44011E+00
rms(prec ) = 0.46170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
0.7628 2.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13261324
-V(xc)+E(xc) XCENC = 0.15409206
PAW double counting = 0.06040005 -0.06042563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24298593
---------------------------------------------------
free energy TOTEN = -0.22153270 eV
energy without entropy = -0.22153270
----------------------------------------- Iteration 27( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483293; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10084E+00 rms(broyden)= 0.10073E+00
rms(prec ) = 0.11100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.4212 1.3593 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13557801
-V(xc)+E(xc) XCENC = 0.15848782
PAW double counting = 0.11252677 -0.11257037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24090090
---------------------------------------------------
free energy TOTEN = -0.21803469 eV
energy without entropy = -0.21803469
----------------------------------------- Iteration 27( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483286; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483145; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.31775E-01 rms(broyden)= 0.31724E-01
rms(prec ) = 0.38767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.4413 0.8192 0.9408 1.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13540929
-V(xc)+E(xc) XCENC = 0.15861537
PAW double counting = 0.12682869 -0.12687645
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24109395
---------------------------------------------------
free energy TOTEN = -0.21793563 eV
energy without entropy = -0.21793563
----------------------------------------- Iteration 27( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483282; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483149; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13625E-01 rms(broyden)= 0.13601E-01
rms(prec ) = 0.18376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.5545 2.1288 1.3185 0.7983 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13531578
-V(xc)+E(xc) XCENC = 0.15846574
PAW double counting = 0.12858460 -0.12863231
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24115310
---------------------------------------------------
free energy TOTEN = -0.21805084 eV
energy without entropy = -0.21805084
----------------------------------------- Iteration 27( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483282; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483149; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.68219E-02 rms(broyden)= 0.68156E-02
rms(prec ) = 0.99073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5049 2.1942 1.5342 1.1701 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13525586
-V(xc)+E(xc) XCENC = 0.15837194
PAW double counting = 0.12963631 -0.12968412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24119583
---------------------------------------------------
free energy TOTEN = -0.21812756 eV
energy without entropy = -0.21812756
----------------------------------------- Iteration 27( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483277; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483154; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.35757E-02 rms(broyden)= 0.35665E-02
rms(prec ) = 0.59195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.7981 2.4616 1.6533 1.2918 0.8709 0.8709 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13526342
-V(xc)+E(xc) XCENC = 0.15837299
PAW double counting = 0.12955510 -0.12960299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24118983
---------------------------------------------------
free energy TOTEN = -0.21812815 eV
energy without entropy = -0.21812815
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -0.0532 0.00000
4 0.0122 0.00000
5 0.2758 0.00000
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292 -0.1387 0.00000
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295 -0.0300 0.00000
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391 0.0493 0.00000
392 0.1118 0.00000
393 -0.0087 0.00000
394 0.0759 0.00000
395 0.0035 0.00000
396 -0.0450 0.00000
397 0.0241 0.00000
398 -0.1251 0.00000
399 -0.0489 0.00000
400 0.0176 0.00000
401 -0.0046 0.00000
402 -0.1485 0.00000
403 0.0313 0.00000
404 0.0180 0.00000
405 0.0342 0.00000
406 0.0048 0.00000
407 -0.0427 0.00000
408 -0.3111 0.00000
409 0.0187 0.00000
410 -0.0165 0.00000
411 -0.0338 0.00000
412 -0.0769 0.00000
413 -0.0589 0.00000
414 0.0264 0.00000
415 -0.0289 0.00000
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419 -0.0744 0.00000
420 -0.1293 0.00000
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431 -0.0868 0.00000
432 -0.0209 0.00000
433 -0.0131 0.00000
434 -0.0140 0.00000
435 -0.0121 -0.00001
436 0.0012 0.00000
437 0.0674 0.00000
438 0.0526 0.00000
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440 1.3158 0.00000
441 0.0887 0.00000
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443 0.0950 0.00000
444 -0.1321 0.00000
445 -0.0198 0.00000
446 0.0385 0.00000
447 0.0090 0.00000
448 0.0020 0.00000
449 -0.0315 0.00000
450 -0.0240 0.00000
451 0.0459 0.00000
452 0.3877 0.00000
453 0.3358 0.00000
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455 0.0209 0.00000
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475 -0.0081 0.00000
476 0.0101 0.00000
477 -0.0093 0.00000
478 -0.0159 0.00000
479 -0.0058 0.00000
480 0.3922 0.00000
481 0.0290 0.00000
482 0.0319 0.00000
483 0.0543 0.00000
484 -0.0117 0.00000
485 0.0088 0.00000
486 -0.0144 0.00000
487 -0.0141 0.00000
488 -0.0274 0.00000
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493 0.0005 0.00000
494 0.0890 0.00000
495 0.1282 0.00000
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500 0.1146 0.00000
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502 0.3900 0.00000
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505 0.1582 0.00000
506 0.0232 0.00000
507 0.1375 0.00000
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509 0.1106 0.00000
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511 -0.0181 0.00000
512 -0.0141 0.00000
513 -0.0217 0.00000
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515 -0.0112 0.00000
516 -0.0067 0.00000
517 0.0336 0.00000
518 0.0126 0.00000
519 0.0437 0.00000
520 0.0323 0.00000
521 -0.0030 0.00000
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523 -0.0140 0.00000
524 -0.0173 0.00000
525 -0.0019 0.00000
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527 -0.0121 0.00000
528 -0.0135 0.00000
529 0.0224 0.00000
530 0.0117 0.00000
531 -0.0089 0.00000
532 0.0285 0.00000
533 -0.0007 0.00000
534 0.0083 0.00000
535 0.0156 0.00000
536 0.0066 0.00000
537 0.0131 0.00000
538 0.0265 0.00000
539 0.0015 0.00000
540 -0.0229 0.00000
541 0.0218 0.00000
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543 -0.0542 0.00000
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546 -0.0117 0.00000
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551 0.0134 0.00000
552 0.0244 0.00000
553 0.0133 0.00000
554 0.0014 0.00000
555 0.0193 0.00000
556 0.0210 0.00000
557 -0.0046 0.00000
558 -0.0125 0.00000
559 0.0073 0.00000
560 0.0086 0.00000
561 -0.0197 0.00000
562 0.0195 0.00000
563 0.0080 0.00000
564 0.0148 0.00000
565 -0.0034 0.00000
566 0.0050 0.00000
567 0.0123 0.00000
568 0.0460 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 8 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
29.55434-10.86852-30.53820
-10.86834 3.61187 9.88501
-30.53793 9.88456 38.62229
POSITION FORCE-CONSTANT FOR ION 8 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.006074 0.201089 0.155852
6.91212 12.64202 2.47850 -0.020773 0.148889 0.057070
3.30114 13.37095 6.54526 0.069472 0.028490 -0.093185
1.58211 14.48371 12.77615 -0.012859 -0.006503 0.007641
5.66537 1.17627 10.96933 -0.048513 -0.067408 0.018128
5.21834 4.06796 1.48534 0.023375 0.027850 0.028439
3.10052 6.07421 7.38022 -0.290086 0.184103 0.055266
7.00621 4.35706 5.61532 32.482941 -11.349752 -39.117019
7.95648 3.23705 10.79214 0.183329 -0.081703 0.336858
10.46410 4.64492 1.65089 0.011951 0.006556 0.061119
7.14046 7.15171 14.59836 0.011053 0.001398 0.034738
7.56563 8.55524 5.89892 -0.018926 -0.032513 -0.100092
7.08709 11.41785 5.56091 0.118832 0.169122 0.149096
7.87589 14.15857 9.20561 0.039408 -0.124107 -0.213235
12.55273 0.37948 6.64386 -0.005155 -0.005076 -0.002494
2.68650 0.52679 2.77040 0.013527 0.007458 0.001318
0.46815 11.32224 4.06449 -0.000017 0.002717 -0.000682
4.82497 10.05974 14.58369 -0.007355 0.001918 0.019317
3.88877 7.78641 10.68470 -0.023624 0.042287 0.009433
0.24402 8.81852 8.03446 -0.028329 0.009589 -0.021517
12.14378 9.39982 0.59570 -0.007143 0.011921 0.010889
9.96516 0.75406 1.54958 -0.033971 0.016982 0.014866
14.38940 14.31921 1.27489 -0.009479 0.000230 0.004903
14.08625 5.15619 4.15751 -0.005374 -0.001153 -0.003224
3.26092 6.85370 0.04397 0.003008 0.001094 0.018677
1.46944 5.54052 10.95839 -0.035617 0.028444 0.081115
11.87646 7.09844 13.40931 -0.013035 0.011307 0.000485
9.80663 13.22778 12.20053 0.009581 -0.007885 0.004785
14.26176 12.03870 12.26813 -0.041327 0.010733 0.006633
13.56389 3.49200 11.05340 -0.003363 -0.011637 0.004766
6.94073 1.39539 3.23779 -0.032057 -0.276437 -0.031230
6.69807 13.76927 2.91821 -0.008176 -0.094613 -0.015323
5.73006 14.19730 3.98090 -0.024842 -0.019141 0.016139
4.89931 13.43949 4.79360 0.020263 0.010788 -0.024489
4.14177 14.13787 5.74256 -0.059679 -0.029747 0.042410
3.08834 13.71051 7.86363 -0.018666 0.026426 0.092408
1.84945 13.32218 8.40267 0.005094 0.002341 -0.011899
1.54259 13.57888 9.74126 -0.001242 0.001094 0.005073
2.49606 14.22376 10.52246 0.008788 -0.003502 -0.016633
2.52949 -0.01532 12.00083 0.027680 0.026684 0.019943
4.56728 0.65488 11.07201 0.104776 0.056458 -0.028726
3.72340 14.60059 9.97406 -0.010472 0.006070 0.009513
4.05908 14.35418 8.65308 -0.011134 -0.013508 -0.016762
4.22965 0.85440 5.88760 -0.025239 0.071822 0.030640
5.07414 1.59449 5.05825 0.100481 -0.074906 -0.000384
5.88016 0.90440 4.16291 0.014077 0.023431 -0.011485
4.04391 1.46060 13.38077 -0.001200 -0.000444 -0.001382
3.08155 2.32560 13.91170 0.003524 -0.006617 0.001853
3.39216 3.15733 14.98597 0.010515 0.004906 0.011562
5.32635 1.42589 13.94171 -0.005522 -0.006735 -0.006052
5.73010 2.34468 -0.02139 -0.013785 0.008066 0.013112
4.76818 3.21885 0.50108 -0.019172 -0.052526 -0.067145
4.36192 4.78614 2.30430 -0.006418 -0.024314 -0.002637
4.74635 6.09826 2.58849 0.017590 0.012084 0.028717
3.95336 6.87997 3.42936 -0.048168 0.006687 0.002315
3.22089 4.22932 2.89355 -0.018229 -0.004425 0.017866
2.42816 5.03247 3.72017 0.002931 0.023291 -0.010582
2.77735 6.36095 3.98043 -0.008677 0.014913 -0.036469
4.18722 5.48975 7.34636 0.415295 -0.176760 -0.367570
6.16769 4.66812 6.44669 -25.960831 9.066619 36.304887
6.18888 4.44474 7.91424 -3.464093 0.993328 3.988365
7.18922 3.89859 8.69198 -0.364032 0.233306 -0.329016
6.93271 3.79430 10.06494 -0.217771 0.148793 -0.232182
8.27940 3.64007 12.06486 -0.060062 -0.045371 -0.250275
9.16911 2.78014 12.73449 0.038934 -0.001484 0.065858
9.65997 3.11174 13.99701 0.004605 -0.026964 -0.031508
9.20100 4.28941 14.57782 0.012356 0.036903 0.077923
9.59567 4.97547 0.85859 0.002162 -0.081670 -0.118007
7.91384 6.23031 14.83245 -0.031771 -0.010191 -0.102281
8.29243 5.11441 13.92044 -0.012556 0.002896 -0.009538
7.83424 4.84145 12.64225 -0.008193 0.058938 0.042794
5.68755 4.15554 10.61083 -0.060754 0.054591 -0.026337
4.69421 4.71898 9.80326 -0.229620 0.049892 0.227282
4.97468 4.88772 8.45116 0.563980 -0.408550 0.620676
8.50706 6.78048 2.23805 -0.005649 -0.013504 -0.133407
8.71780 6.08333 3.43724 -0.074081 -0.052729 0.070771
8.48207 6.70954 4.65263 -0.103381 -0.122714 -0.031123
8.03896 8.10350 2.27579 0.014022 -0.028169 0.023701
7.76342 8.71700 3.50377 0.017196 -0.022707 0.007013
7.98211 8.00951 4.68533 -0.051466 0.095303 0.113060
8.48382 8.75262 6.90546 0.059178 0.015081 0.085361
7.97079 8.86115 8.20508 -0.015767 -0.001156 -0.009614
8.83820 9.11272 9.26833 0.000961 0.000134 -0.003641
9.85753 8.89302 6.67462 -0.020911 -0.005129 -0.008395
10.71366 9.14193 7.75034 0.009704 0.000445 0.010082
10.21227 9.25451 9.04918 -0.004288 -0.001688 -0.009988
7.67737 12.20295 6.28514 -0.020131 -0.016561 0.009501
8.06017 13.58301 8.14076 -0.003820 0.048745 0.086122
9.22149 13.69194 7.21567 0.004658 0.003328 0.001868
10.38020 14.42573 7.36775 -0.002237 0.002937 0.006025
11.34088 14.32653 6.35053 0.007367 0.001832 0.003120
13.70055 0.20899 5.88957 0.002074 0.001788 -0.000822
14.41266 1.38070 5.59799 -0.003039 0.001474 0.001424
0.50689 1.37485 4.87741 -0.001477 0.000860 0.000682
0.89014 0.13834 4.37228 -0.001077 0.000143 -0.000055
1.85046 14.46794 3.30568 -0.024175 -0.018116 0.006655
0.77016 12.50477 3.97863 -0.012182 -0.009249 0.006820
0.15316 13.65735 4.68623 -0.003621 -0.003486 0.002202
14.07981 13.63040 5.41563 0.000111 -0.002099 -0.001578
11.08902 13.57298 5.18823 0.002473 -0.001732 -0.004922
9.90671 12.83559 5.05902 0.002313 -0.000679 0.000064
8.98540 12.88315 6.09810 -0.002377 -0.003193 -0.000791
2.53959 12.30345 2.22215 0.000575 -0.002881 -0.002577
2.76837 12.82412 0.94389 0.000786 -0.000822 -0.001170
3.56150 12.12014 0.04317 -0.001117 0.003544 0.001763
3.06214 11.05144 2.57489 -0.000635 -0.002065 0.004695
3.84682 10.34344 1.66831 -0.001366 0.000790 0.003632
4.12117 10.89201 0.41539 0.006613 -0.008947 -0.013787
5.56852 10.75286 13.63444 0.004616 0.003641 -0.013145
5.59821 10.24674 12.33514 -0.002654 -0.004987 0.002956
6.27419 10.96686 11.34448 0.000486 -0.000177 0.004534
6.27762 11.90970 13.97679 -0.000000 -0.003806 -0.001303
6.94292 12.61267 12.97587 0.003917 0.003034 0.000580
6.92543 12.16247 11.65160 0.000063 -0.001184 0.004620
2.82875 8.29661 10.33235 0.040951 -0.041487 -0.015952
1.00545 8.81435 8.99186 0.074674 -0.044246 0.019698
0.87473 9.57527 10.27686 -0.004935 0.006099 0.009998
-0.09717 10.47686 10.67909 0.001992 0.001916 0.008179
0.08321 11.03714 11.94725 0.014274 -0.019373 -0.001576
11.81085 10.60756 0.81083 0.003331 -0.014926 -0.001769
10.42125 10.98336 0.99240 -0.002007 0.008893 0.007517
10.01553 12.29487 1.14956 0.001897 -0.004855 0.001680
11.00547 13.29140 1.18374 -0.006117 0.024527 0.004781
10.96967 0.03771 1.47311 0.027166 -0.041304 -0.006917
13.17063 14.19057 1.27849 0.005089 -0.004837 -0.002143
12.37050 12.95575 1.07228 0.002548 -0.004469 0.001793
12.80289 11.66590 0.87605 -0.000723 0.007550 0.003569
1.14977 10.72694 12.78773 -0.004497 0.001674 0.001359
2.11444 9.80681 12.35906 -0.006063 -0.002316 -0.005481
1.96471 9.25383 11.09174 -0.011408 0.008240 0.011773
12.65326 1.80622 2.13596 -0.002410 -0.007790 -0.003916
11.92242 2.32507 3.21704 0.005355 0.004605 -0.000190
12.35149 3.48152 3.86024 -0.001163 -0.003497 -0.005158
13.78462 2.48652 1.66817 -0.000694 -0.000001 0.002985
14.21258 3.64397 2.31597 -0.002591 -0.002789 0.002917
13.51432 4.12208 3.42627 0.005808 0.011017 0.005202
13.50946 6.42405 4.17306 0.003743 0.001265 0.005184
14.15713 7.37183 4.97322 0.004814 -0.001765 0.002447
13.68610 8.68316 4.99563 0.001252 -0.002428 -0.000769
12.37927 6.76056 3.42820 -0.005293 -0.002776 0.002593
11.91624 8.07973 3.46959 0.001600 -0.001502 0.006867
12.57043 9.04474 4.23638 -0.002690 0.000544 0.000552
2.34538 6.46776 14.23056 0.001807 -0.020944 -0.070419
1.48648 5.87785 12.13822 0.013641 -0.027202 -0.084040
0.34626 6.23312 13.03324 -0.009490 0.004013 0.014248
14.03503 6.35318 12.63878 0.003863 -0.000008 0.005265
13.22458 6.80352 13.68480 0.013015 -0.005530 0.003581
11.58158 8.39329 13.09957 -0.001695 -0.019384 0.001764
10.22089 8.73474 12.99915 -0.000365 -0.001124 0.003302
9.83325 10.04746 12.72480 0.000361 0.000257 0.000556
10.82037 11.00515 12.49955 0.003609 -0.007046 0.004837
10.72419 12.44145 12.28699 -0.008803 0.010490 0.000325
12.95419 11.85347 12.33929 0.024726 0.018329 -0.007597
12.18712 10.64325 12.56205 -0.010313 -0.013911 0.002590
12.59181 9.35428 12.87324 0.004091 0.010861 -0.003214
13.78425 7.08179 -0.03977 -0.000560 -0.002141 0.002372
0.11272 6.97309 0.32893 -0.003717 -0.000936 -0.001489
0.85837 6.52483 14.30418 -0.007369 0.000030 0.003036
12.49985 14.25050 11.88808 -0.001426 0.000799 0.002135
11.90637 0.20260 10.89610 -0.000714 0.004261 0.000495
12.21772 1.51578 10.56583 -0.002973 -0.004415 -0.001744
13.54070 0.25004 12.69649 -0.000261 0.001870 0.002117
13.84027 1.56722 12.37613 -0.001218 -0.003211 0.005643
13.18604 2.20295 11.31038 0.002569 0.015132 -0.002793
12.99325 4.16509 9.96157 -0.006646 0.006631 -0.007223
13.76992 4.33156 8.81709 0.008094 -0.004798 -0.000184
13.24817 5.06478 7.74887 0.001273 -0.002679 -0.003057
11.71902 4.72503 10.07098 0.000073 0.001037 0.003380
11.21029 5.45849 8.99476 -0.008603 0.007479 0.003733
11.97062 5.62471 7.83358 0.003004 -0.009860 0.011735
7.40491 0.25079 2.56876 -0.019545 0.135906 0.033969
3.74150 0.68340 12.22432 -0.042681 -0.012271 0.019868
4.93806 5.29270 6.18987 -2.668682 1.324569 -1.979020
8.71178 6.09204 1.00750 0.004861 0.047150 0.091845
7.19766 12.67306 7.52703 -0.007893 -0.017244 -0.029653
1.77398 13.05396 3.15375 0.005809 0.008935 -0.000334
2.19321 8.09301 9.11103 -0.055007 0.054241 0.021734
12.30368 0.54365 1.58527 -0.005075 0.007385 0.001770
2.62996 6.02880 12.92544 0.001081 0.020990 0.049118
12.14735 12.90559 12.18585 0.007495 -0.006060 0.004239
4.86019 12.35332 4.72842 0.000484 -0.001053 0.000768
1.13250 12.83212 7.74347 -0.001731 -0.002897 0.002886
0.57038 13.31026 10.15313 -0.000329 -0.002172 0.000474
5.09487 -0.01510 8.31758 0.003446 0.007222 0.011050
3.57998 1.35851 6.60310 0.009929 0.003342 0.004255
5.10068 2.68095 5.10130 -0.135905 -0.013603 0.014238
2.72285 3.91092 0.36041 -0.001401 0.001783 -0.003013
2.08404 2.35968 13.47442 0.003313 0.002539 -0.000165
6.07944 0.75522 13.53267 0.000034 0.004103 -0.002671
6.72918 2.34649 0.41405 0.003384 0.002084 -0.012585
4.25784 7.90367 3.65190 -0.003442 -0.003439 0.005638
5.64719 6.50148 2.12867 -0.004763 0.009563 -0.025120
2.95976 3.18537 2.70970 -0.003812 0.000139 -0.006870
1.52270 4.62496 4.17014 0.005002 0.000842 0.006272
2.15269 6.97584 4.62705 0.011845 -0.008787 0.008687
8.25551 0.28734 1.98320 0.033932 0.002944 -0.021671
8.13926 3.56649 8.27408 0.066835 -0.025704 -0.019330
9.46187 1.85509 12.23692 -0.004071 0.003594 0.000057
10.34901 2.45671 14.52929 0.000741 0.000880 0.000361
7.16085 5.52639 12.13056 -0.004487 -0.025731 -0.014281
5.49570 3.96558 11.66608 -0.005942 -0.000060 0.002424
3.72219 5.00149 10.21158 0.018562 -0.032586 0.082102
8.63381 6.16078 5.57990 0.037780 0.042275 0.045891
9.02101 5.04087 3.42646 0.044017 -0.016776 -0.034902
7.84003 8.63836 1.35011 0.002700 -0.008401 -0.004346
7.37174 9.73422 3.54705 -0.000504 -0.003785 0.010747
8.43259 9.19370 10.27763 -0.002551 -0.004536 -0.001647
6.89787 8.73831 8.36307 0.000806 -0.008959 0.004299
10.25872 8.80031 5.66577 0.009059 0.003744 0.000215
11.78514 9.23388 7.56028 -0.000361 -0.002149 0.001178
10.88532 9.43616 9.88795 0.000687 -0.001326 -0.000368
4.64877 5.64588 5.27345 -0.303964 0.164740 0.223654
10.62636 0.37756 8.29535 -0.002536 0.000924 0.002804
14.03329 2.32655 5.98311 0.002290 0.000634 0.003681
1.03854 2.28638 4.60646 -0.002266 0.001607 0.003440
13.56774 12.70820 5.68768 0.000996 -0.000914 0.001880
11.81855 13.55399 4.38142 0.000120 -0.001208 0.000183
9.72032 12.24179 4.16304 0.003454 -0.000702 -0.000237
3.67200 12.46162 14.08477 -0.001705 -0.001358 0.001104
2.33415 13.77784 0.65058 -0.001339 -0.000600 -0.001285
2.85322 10.63172 3.55751 -0.002413 -0.002576 0.002333
4.26262 9.36874 1.91797 -0.004041 -0.002006 -0.000562
6.28170 10.58305 10.32209 -0.002764 -0.002629 0.002782
5.09212 9.31040 12.09925 -0.002488 -0.005383 -0.002955
6.37062 12.33586 -0.01487 -0.001571 -0.000276 -0.003703
7.49950 13.51455 13.22862 -0.000402 0.001333 -0.000774
7.42767 12.74449 10.88105 -0.000855 0.001610 0.003101
6.32610 12.35425 7.93937 -0.001218 -0.003083 0.006407
14.09941 10.70405 9.93707 -0.000319 -0.000281 0.000500
9.69430 10.17071 0.99738 0.001281 0.000518 -0.004050
8.95790 12.53447 1.28500 0.005405 -0.001137 -0.004339
13.86131 11.40731 0.81621 -0.000698 -0.000968 0.000149
1.23233 11.21786 13.75728 -0.002516 -0.000533 -0.000909
2.95460 9.54994 13.00470 -0.001890 -0.003437 -0.001717
11.79829 3.87515 4.71360 0.009099 0.001394 0.005965
11.02209 1.81923 3.56058 0.005114 -0.006819 -0.001512
14.34810 2.09183 0.82552 -0.002005 0.000088 0.000708
0.07040 4.21031 2.08127 -0.002279 0.000720 0.000246
14.21254 9.42091 5.59919 0.000307 -0.003253 0.003005
-0.01132 7.12463 5.66532 0.000175 -0.000048 0.004319
11.86196 6.01477 2.82423 0.004363 -0.000870 -0.003601
11.04183 8.34732 2.87706 0.004891 0.003493 -0.003326
12.21940 10.07763 4.23454 0.000175 -0.000418 0.000422
2.50486 7.36566 8.43984 0.056171 -0.094746 -0.063772
13.63405 6.19054 11.63898 0.001387 -0.000864 0.000364
9.47047 7.96753 13.18466 -0.000659 -0.002964 -0.002612
8.77757 10.32005 12.69877 -0.000712 -0.000534 0.000594
13.63994 9.08419 12.96413 0.000727 -0.000903 -0.000307
13.09780 7.43104 0.72829 0.001756 -0.001374 -0.001478
0.51208 7.18301 1.32213 -0.000522 0.000102 0.000959
11.71525 2.00915 9.73547 -0.003462 0.001953 0.003655
11.07275 14.34952 10.27307 -0.001475 0.000707 0.002573
14.00163 14.44519 13.44824 0.000328 -0.000899 -0.000169
14.59555 2.11545 12.93824 0.000178 0.000133 -0.000379
13.84873 5.21437 6.85150 0.004523 -0.000664 0.004890
14.77693 3.91491 8.78749 0.003435 0.004834 0.000615
11.14427 4.59156 10.98905 -0.005163 -0.001045 -0.001854
10.22398 5.91877 9.07192 -0.003738 -0.011728 0.004583
11.57888 6.21367 7.00378 0.002984 0.003781 0.001716
3.57138 6.03858 12.54076 0.012539 -0.017167 -0.022084
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 8 DIRECTION 3 : 0.379 -0.220 -1.366
rigid augmentation : 0.000 0.000 -0.625
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.379 -0.220 -6.741
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 25/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 28( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11659336
-V(xc)+E(xc) XCENC = 0.13585418
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26189687
---------------------------------------------------
free energy TOTEN = -0.24263605 eV
energy without entropy = -0.24263605
----------------------------------------- Iteration 28( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14452E+01 rms(broyden)= 0.14253E+01
rms(prec ) = 0.15389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11659336
-V(xc)+E(xc) XCENC = 0.13585418
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25399287
---------------------------------------------------
free energy TOTEN = -0.23473205 eV
energy without entropy = -0.23473205
----------------------------------------- Iteration 28( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483113; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483318; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.69839E+00 rms(broyden)= 0.69622E+00
rms(prec ) = 0.74029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
1.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12446292
-V(xc)+E(xc) XCENC = 0.14557827
PAW double counting = 0.00698307 -0.00699285
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24729763
---------------------------------------------------
free energy TOTEN = -0.22619206 eV
energy without entropy = -0.22619206
----------------------------------------- Iteration 28( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483049; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483382; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.31999E+00 rms(broyden)= 0.31982E+00
rms(prec ) = 0.33762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
0.9276 2.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12981488
-V(xc)+E(xc) XCENC = 0.15238158
PAW double counting = 0.02167384 -0.02168800
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24302721
---------------------------------------------------
free energy TOTEN = -0.22047467 eV
energy without entropy = -0.22047467
----------------------------------------- Iteration 28( 5) ---------------------------------------
BZINTS: Fermi energy: -0.482945; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483486; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.65167E-01 rms(broyden)= 0.65031E-01
rms(prec ) = 0.75552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
2.3585 0.9439 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13308640
-V(xc)+E(xc) XCENC = 0.15714722
PAW double counting = 0.03948158 -0.03950267
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24064776
---------------------------------------------------
free energy TOTEN = -0.21660803 eV
energy without entropy = -0.21660803
----------------------------------------- Iteration 28( 6) ---------------------------------------
BZINTS: Fermi energy: -0.482997; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483435; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.28232E-01 rms(broyden)= 0.28172E-01
rms(prec ) = 0.36751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
2.4050 1.7624 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13263455
-V(xc)+E(xc) XCENC = 0.15676342
PAW double counting = 0.04218336 -0.04220578
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24103626
---------------------------------------------------
free energy TOTEN = -0.21692981 eV
energy without entropy = -0.21692981
----------------------------------------- Iteration 28( 7) ---------------------------------------
BZINTS: Fermi energy: -0.482907; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483524; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16818E-01 rms(broyden)= 0.16745E-01
rms(prec ) = 0.23966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.4868 1.9660 1.0250 1.0250 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13249711
-V(xc)+E(xc) XCENC = 0.15660654
PAW double counting = 0.04307326 -0.04309590
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24114375
---------------------------------------------------
free energy TOTEN = -0.21705697 eV
energy without entropy = -0.21705697
----------------------------------------- Iteration 28( 8) ---------------------------------------
BZINTS: Fermi energy: -0.482942; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483489; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.70391E-02 rms(broyden)= 0.70062E-02
rms(prec ) = 0.12574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
2.5547 2.0876 1.5047 0.9488 0.9488 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13245395
-V(xc)+E(xc) XCENC = 0.15653944
PAW double counting = 0.04355188 -0.04357458
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24117291
---------------------------------------------------
free energy TOTEN = -0.21711013 eV
energy without entropy = -0.21711013
----------------------------------------- Iteration 28( 9) ---------------------------------------
BZINTS: Fermi energy: -0.482928; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483503; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37679E-02 rms(broyden)= 0.37645E-02
rms(prec ) = 0.71851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.7932 2.4792 1.7566 1.0686 0.9761 0.8231 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13246765
-V(xc)+E(xc) XCENC = 0.15652934
PAW double counting = 0.04371274 -0.04373549
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24115654
---------------------------------------------------
free energy TOTEN = -0.21711759 eV
energy without entropy = -0.21711759
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0271 0.00000
2 0.0054 0.00000
3 -0.0529 0.00000
4 0.0673 0.00000
5 3.3829 0.00000
6 0.0676 0.00000
7 0.0697 0.00000
8 -0.0150 0.00000
9 -0.1126 0.00000
10 -0.0574 0.00000
11 0.0052 0.00000
12 -0.0006 0.00000
13 -0.3131 0.00000
14 -0.2134 0.00000
15 0.0156 0.00000
16 0.0268 0.00000
17 -0.0095 0.00000
18 0.3090 0.00000
19 0.0652 0.00000
20 -0.0907 0.00000
21 -0.0580 0.00000
22 -0.0201 0.00000
23 -0.2093 0.00000
24 -0.2214 0.00000
25 -0.0518 0.00000
26 -0.0117 0.00000
27 0.3035 0.00000
28 0.0696 0.00000
29 -0.0110 0.00000
30 0.0594 0.00000
31 0.0566 0.00000
32 -0.0511 0.00000
33 -0.1193 0.00000
34 -0.0101 0.00000
35 0.0001 0.00000
36 -0.0595 0.00000
37 0.3129 0.00000
38 -0.4808 0.00000
39 0.0576 0.00000
40 -0.0118 0.00000
41 0.0634 0.00000
42 -0.0327 0.00000
43 -0.0510 0.00000
44 -0.0017 0.00000
45 0.3891 0.00000
46 0.0195 0.00000
47 0.0024 0.00000
48 -0.3940 0.00000
49 0.0617 0.00000
50 -0.0512 0.00000
51 0.0555 0.00000
52 -0.0281 0.00000
53 0.0578 0.00000
54 -0.0017 0.00000
55 0.1498 0.00000
56 -0.0548 0.00000
57 0.0458 0.00000
58 0.0101 0.00000
59 0.1834 0.00000
60 0.0327 0.00000
61 0.0592 0.00000
62 -0.0173 0.00000
63 -0.0066 0.00000
64 -0.0363 0.00000
65 0.8281 0.00000
66 -0.0298 0.00000
67 0.0376 0.00000
68 0.0069 0.00000
69 0.0320 0.00000
70 -0.0518 0.00000
71 -0.0036 0.00000
72 -0.7430 0.00000
73 0.0167 0.00000
74 -0.0031 0.00000
75 0.1531 0.00000
76 0.0489 0.00000
77 0.0059 0.00000
78 0.0632 0.00000
79 -0.0523 0.00000
80 0.1025 0.00000
81 0.0580 0.00000
82 -0.0303 0.00000
83 0.0034 0.00000
84 0.0607 0.00000
85 -0.0055 0.00000
86 0.0449 0.00000
87 0.1717 0.00000
88 0.0527 0.00000
89 0.0026 0.00000
90 0.0222 0.00000
91 -0.0519 0.00000
92 0.0455 0.00000
93 0.0348 0.00000
94 0.0233 0.00000
95 0.0413 0.00000
96 0.0322 0.00000
97 -0.0345 0.00000
98 0.0212 0.00000
99 0.0038 0.00000
100 0.4329 0.00000
101 0.0438 0.00000
102 0.0450 0.00000
103 0.0004 0.00000
104 0.3072 0.00000
105 -0.0173 0.00000
106 0.2283 0.00000
107 0.0421 0.00000
108 0.0037 0.00000
109 -0.0590 0.00000
110 -0.0239 0.00000
111 -0.1959 0.00000
112 -0.0062 0.00000
113 0.1431 0.00000
114 0.2172 0.00000
115 0.0199 0.00000
116 0.0021 0.00000
117 0.0392 0.00000
118 0.0388 0.00000
119 -0.3183 0.00000
120 -0.0541 0.00000
121 0.0268 0.00000
122 0.0201 0.00000
123 -0.0268 0.00000
124 -0.0022 0.00000
125 0.0457 0.00000
126 0.5891 0.00000
127 -0.0351 0.00000
128 -0.0008 0.00000
129 0.1460 0.00000
130 0.0198 0.00000
131 0.0487 0.00000
132 -0.0277 0.00000
133 0.0515 0.00000
134 -0.0000 0.00000
135 0.0270 0.00000
136 0.0025 0.00000
137 0.1172 0.00000
138 0.0352 0.00000
139 0.0303 0.00000
140 -0.0394 0.00000
141 0.0024 0.00000
142 0.0276 0.00000
143 0.0099 0.00000
144 -0.0406 0.00000
145 0.0082 0.00000
146 -0.2965 0.00000
147 -0.0009 0.00000
148 -0.1231 0.00000
149 -0.0310 0.00000
150 0.0237 0.00000
151 -0.0039 0.00000
152 -0.0017 0.00000
153 0.0607 0.00000
154 0.1613 0.00000
155 0.0427 0.00000
156 0.0459 0.00000
157 0.0431 0.00000
158 0.0330 0.00000
159 0.0045 0.00000
160 -0.0172 0.00000
161 0.8674 0.00000
162 0.0000 0.00000
163 -0.0129 0.00000
164 0.0535 0.00000
165 0.0520 0.00000
166 0.4707 0.00000
167 -0.0286 0.00000
168 0.0143 0.00000
169 0.0197 0.00000
170 0.0084 0.00000
171 0.0269 0.00000
172 0.0054 0.00000
173 0.0137 0.00000
174 0.0248 0.00000
175 -0.0394 0.00000
176 -0.2981 0.00000
177 -0.0540 0.00000
178 -0.0080 0.00000
179 0.0187 0.00000
180 -0.0205 0.00000
181 0.4361 0.00000
182 0.0225 0.00000
183 0.0602 0.00000
184 0.0034 0.00000
185 0.0072 0.00000
186 -0.0394 0.00000
187 -0.1911 0.00000
188 -0.0599 0.00000
189 0.0393 0.00000
190 -0.0018 0.00000
191 -0.0291 0.00000
192 0.0099 0.00000
193 -0.0027 0.00000
194 -0.0468 0.00000
195 -0.0603 0.00000
196 -0.0298 0.00000
197 0.0024 0.00000
198 0.0535 0.00000
199 0.1157 0.00000
200 0.3273 0.00000
201 0.1229 0.00000
202 -0.0191 0.00000
203 0.0404 0.00000
204 0.0125 0.00000
205 -0.0368 0.00000
206 -0.1571 0.00000
207 -0.0113 0.00000
208 0.0209 0.00000
209 0.0322 0.00000
210 0.0202 0.00000
211 0.0104 0.00000
212 0.1326 0.00000
213 0.0255 0.00000
214 0.0546 0.00000
215 0.0143 0.00000
216 -0.0275 0.00000
217 0.3188 0.00000
218 -0.0124 0.00000
219 -0.0322 0.00000
220 -0.0131 0.00000
221 0.0005 0.00000
222 0.0221 0.00000
223 0.0025 0.00000
224 0.0265 0.00000
225 0.0336 0.00000
226 0.0083 0.00000
227 -0.0113 0.00000
228 0.0038 0.00000
229 -0.0430 0.00000
230 -0.0124 0.00000
231 -0.0021 0.00000
232 0.0083 0.00000
233 -0.0616 0.00000
234 -0.0885 0.00000
235 -0.0115 0.00000
236 0.0272 0.00000
237 0.0504 0.00000
238 0.2136 0.00000
239 -0.3135 0.00000
240 -0.0163 0.00000
241 0.2298 0.00000
242 -0.0236 0.00000
243 0.1572 0.00000
244 0.0202 0.00000
245 0.0027 0.00000
246 0.0191 0.00000
247 0.0084 0.00000
248 0.0227 0.00000
249 -0.0306 0.00000
250 0.0494 0.00000
251 0.0276 0.00000
252 0.0014 0.00000
253 0.0228 0.00000
254 0.0881 0.00000
255 -0.0058 0.00000
256 0.0086 0.00000
257 0.0084 0.00000
258 0.0131 0.00000
259 -0.0615 0.00000
260 -0.1068 0.00000
261 -0.0215 0.00000
262 0.0407 0.00000
263 0.0192 0.00000
264 0.0960 0.00000
265 0.0227 0.00000
266 0.0911 0.00000
267 0.2109 0.00000
268 0.0531 0.00000
269 0.0261 0.00000
270 0.0174 0.00000
271 -0.0063 0.00000
272 -0.0040 0.00000
273 -0.0082 0.00000
274 0.3267 0.00000
275 -0.0087 0.00000
276 0.0159 0.00000
277 0.0122 0.00000
278 -0.0639 0.00000
279 0.0388 0.00000
280 0.0589 0.00000
281 0.0083 0.00000
282 0.0087 0.00000
283 0.0291 0.00000
284 0.0107 0.00000
285 -0.0295 0.00000
286 0.0308 0.00000
287 -0.0148 0.00000
288 -0.0457 0.00000
289 -0.0085 0.00000
290 -0.0037 0.00000
291 0.0192 0.00000
292 -0.1029 0.00000
293 0.0205 0.00000
294 -0.0355 0.00000
295 -0.0349 0.00000
296 -0.0281 0.00000
297 -0.0414 0.00000
298 0.0448 0.00000
299 -0.1565 0.00000
300 0.0228 0.00000
301 0.0015 0.00000
302 0.0688 0.00000
303 -0.0119 0.00000
304 0.0130 0.00000
305 0.0520 0.00000
306 0.0189 0.00000
307 0.0086 0.00000
308 0.1822 0.00000
309 0.0164 0.00000
310 0.0199 0.00000
311 0.1394 0.00000
312 0.0438 0.00000
313 0.0639 0.00000
314 -0.0439 0.00000
315 0.0357 0.00000
316 -0.0027 0.00000
317 -0.0517 0.00000
318 -0.0023 0.00000
319 -0.0034 0.00000
320 0.0094 0.00000
321 0.0054 0.00000
322 0.0003 0.00000
323 -0.0476 0.00000
324 0.0391 0.00000
325 0.0030 0.00000
326 -0.0207 0.00000
327 -0.0015 0.00000
328 0.0238 0.00000
329 0.0184 0.00000
330 -0.0065 0.00000
331 0.0683 0.00000
332 0.0102 0.00000
333 0.0221 0.00000
334 0.0100 0.00000
335 -0.0322 0.00000
336 0.0410 0.00000
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568 -0.0084 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 9 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-21.98665 13.22064 -4.00223
13.22048 -7.58396 5.67946
-4.00200 5.67960 6.76985
POSITION FORCE-CONSTANT FOR ION 9 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.015340 -0.008231 0.024818
6.91212 12.64202 2.47850 -0.016526 0.018638 0.019769
3.30114 13.37095 6.54526 0.000709 0.002841 0.003295
1.58211 14.48371 12.77615 0.029676 0.003612 -0.024608
5.66537 1.17627 10.96933 0.100867 0.058782 -0.004171
5.21834 4.06796 1.48534 -0.023989 0.025735 0.021952
3.10052 6.07421 7.38022 0.249963 -0.187142 0.102564
7.00621 4.35706 5.61532 -0.102943 0.029492 0.158843
7.95648 3.23705 10.79214 -27.030988 10.595660 -17.374788
10.46410 4.64492 1.65089 0.093440 0.034634 0.177966
7.14046 7.15171 14.59836 -0.090286 0.119526 0.036512
7.56563 8.55524 5.89892 -0.024702 0.008852 0.071960
7.08709 11.41785 5.56091 -0.001245 0.006133 0.009862
7.87589 14.15857 9.20561 -0.006549 -0.015323 -0.028835
12.55273 0.37948 6.64386 0.013836 0.003215 -0.003972
2.68650 0.52679 2.77040 0.006228 0.003703 0.001897
0.46815 11.32224 4.06449 0.005359 -0.001787 0.005952
4.82497 10.05974 14.58369 -0.006950 -0.001080 0.009685
3.88877 7.78641 10.68470 0.038603 -0.060490 -0.012120
0.24402 8.81852 8.03446 0.034126 -0.011742 0.014226
12.14378 9.39982 0.59570 0.005588 -0.009892 0.001339
9.96516 0.75406 1.54958 0.029271 -0.041958 0.028613
14.38940 14.31921 1.27489 0.024416 -0.000679 0.004144
14.08625 5.15619 4.15751 0.012664 0.013501 0.015447
3.26092 6.85370 0.04397 -0.006066 -0.009958 -0.024814
1.46944 5.54052 10.95839 0.062072 -0.029726 -0.074056
11.87646 7.09844 13.40931 0.030938 -0.004954 0.003004
9.80663 13.22778 12.20053 0.013207 -0.013077 -0.003698
14.26176 12.03870 12.26813 0.064344 -0.020571 -0.005960
13.56389 3.49200 11.05340 0.021944 0.014379 -0.008228
6.94073 1.39539 3.23779 0.033386 -0.006733 -0.037140
6.69807 13.76927 2.91821 0.029650 -0.012255 -0.031981
5.73006 14.19730 3.98090 -0.013197 0.001970 0.012559
4.89931 13.43949 4.79360 -0.001001 0.006417 0.002519
4.14177 14.13787 5.74256 -0.003531 -0.016278 0.001806
3.08834 13.71051 7.86363 -0.005000 -0.004968 -0.005766
1.84945 13.32218 8.40267 0.004508 -0.001323 -0.003589
1.54259 13.57888 9.74126 -0.001576 -0.000079 0.004492
2.49606 14.22376 10.52246 -0.002826 -0.004026 -0.007082
2.52949 -0.01532 12.00083 -0.037382 -0.017404 0.026471
4.56728 0.65488 11.07201 -0.066501 -0.038132 0.046528
3.72340 14.60059 9.97406 0.000536 -0.006603 0.000196
4.05908 14.35418 8.65308 -0.000268 0.001713 -0.000442
4.22965 0.85440 5.88760 0.004193 0.003497 -0.000171
5.07414 1.59449 5.05825 0.003046 -0.031446 0.000397
5.88016 0.90440 4.16291 -0.001470 -0.001619 -0.000762
4.04391 1.46060 13.38077 0.011309 0.013723 0.020461
3.08155 2.32560 13.91170 -0.012837 0.004639 -0.010806
3.39216 3.15733 14.98597 0.002855 0.009852 0.005444
5.32635 1.42589 13.94171 0.010551 -0.003047 0.008174
5.73010 2.34468 -0.02139 0.010259 -0.007012 0.017528
4.76818 3.21885 0.50108 0.006064 -0.023300 -0.016848
4.36192 4.78614 2.30430 0.028914 -0.030313 -0.037263
4.74635 6.09826 2.58849 0.023654 0.010485 -0.003810
3.95336 6.87997 3.42936 0.018807 0.003196 0.015581
3.22089 4.22932 2.89355 -0.003798 -0.005595 0.006396
2.42816 5.03247 3.72017 -0.005334 -0.014093 0.011012
2.77735 6.36095 3.98043 0.003634 -0.004076 0.020584
4.18722 5.48975 7.34636 -0.369288 0.343912 -0.599640
6.16769 4.66812 6.44669 0.193038 -0.051692 -0.264328
6.18888 4.44474 7.91424 -0.221345 -0.032554 -0.075730
7.18922 3.89859 8.69198 0.207550 -0.617215 1.824697
6.93271 3.79430 10.06494 16.075050 -7.212147 4.972759
8.27940 3.64007 12.06486 6.786911 -0.772863 4.616216
9.16911 2.78014 12.73449 1.004852 0.622112 4.068893
9.65997 3.11174 13.99701 0.045642 -0.741167 -0.142754
9.20100 4.28941 14.57782 0.013545 0.342752 0.277326
9.59567 4.97547 0.85859 -0.051195 -0.228508 -0.420573
7.91384 6.23031 14.83245 0.088625 -0.221913 -0.116940
8.29243 5.11441 13.92044 -0.262342 -0.319882 0.276154
7.83424 4.84145 12.64225 -0.918970 0.064644 -0.288550
5.68755 4.15554 10.61083 3.608741 -2.415875 2.474938
4.69421 4.71898 9.80326 0.083964 -0.073221 -0.974973
4.97468 4.88772 8.45116 0.298123 -0.198745 0.530393
8.50706 6.78048 2.23805 0.024025 -0.043735 -0.141689
8.71780 6.08333 3.43724 -0.001346 -0.000131 0.005541
8.48207 6.70954 4.65263 -0.015749 0.021846 -0.014219
8.03896 8.10350 2.27579 0.005753 -0.003236 0.018475
7.76342 8.71700 3.50377 -0.000298 -0.006675 0.026916
7.98211 8.00951 4.68533 0.017902 0.000633 -0.058390
8.48382 8.75262 6.90546 -0.005099 0.007828 -0.026470
7.97079 8.86115 8.20508 0.020483 -0.003856 -0.000586
8.83820 9.11272 9.26833 0.003052 0.001679 0.013744
9.85753 8.89302 6.67462 0.008923 0.001284 -0.000055
10.71366 9.14193 7.75034 -0.006709 -0.001391 -0.001952
10.21227 9.25451 9.04918 -0.000759 0.001659 0.003121
7.67737 12.20295 6.28514 0.008874 -0.001606 -0.000857
8.06017 13.58301 8.14076 0.014304 0.011974 0.027328
9.22149 13.69194 7.21567 0.000613 -0.002689 0.001584
10.38020 14.42573 7.36775 0.006986 0.007960 0.009470
11.34088 14.32653 6.35053 -0.006385 -0.007006 -0.000960
13.70055 0.20899 5.88957 -0.011894 0.000479 0.007277
14.41266 1.38070 5.59799 0.002098 0.005343 0.001975
0.50689 1.37485 4.87741 -0.002522 -0.004206 0.003473
0.89014 0.13834 4.37228 0.003676 -0.001041 -0.002507
1.85046 14.46794 3.30568 -0.013773 -0.008291 0.001231
0.77016 12.50477 3.97863 -0.005730 -0.000105 -0.001633
0.15316 13.65735 4.68623 -0.000497 -0.000691 0.000871
14.07981 13.63040 5.41563 0.003585 -0.001272 -0.000033
11.08902 13.57298 5.18823 0.004770 -0.000110 0.001760
9.90671 12.83559 5.05902 0.001806 -0.003665 -0.002471
8.98540 12.88315 6.09810 -0.002915 -0.003134 0.000934
2.53959 12.30345 2.22215 -0.000611 0.001136 0.001057
2.76837 12.82412 0.94389 0.001371 -0.000770 0.000002
3.56150 12.12014 0.04317 -0.001836 0.001151 0.004548
3.06214 11.05144 2.57489 0.002145 0.000243 -0.001828
3.84682 10.34344 1.66831 -0.001035 -0.001614 0.004444
4.12117 10.89201 0.41539 0.011440 -0.008299 -0.011203
5.56852 10.75286 13.63444 0.004602 -0.000293 -0.000244
5.59821 10.24674 12.33514 -0.001755 0.001876 0.000197
6.27419 10.96686 11.34448 -0.001896 0.002529 0.002514
6.27762 11.90970 13.97679 -0.002561 -0.005791 -0.006617
6.94292 12.61267 12.97587 0.005240 0.009492 0.003532
6.92543 12.16247 11.65160 -0.002576 -0.001728 -0.002967
2.82875 8.29661 10.33235 -0.065398 0.057702 0.022247
1.00545 8.81435 8.99186 -0.089045 0.051806 -0.010215
0.87473 9.57527 10.27686 0.004971 -0.008511 -0.012289
-0.09717 10.47686 10.67909 -0.000067 -0.004653 -0.008853
0.08321 11.03714 11.94725 -0.033976 0.036309 0.009603
11.81085 10.60756 0.81083 0.004649 0.004749 -0.000099
10.42125 10.98336 0.99240 -0.001881 -0.008346 0.000218
10.01553 12.29487 1.14956 0.008736 0.005853 0.002025
11.00547 13.29140 1.18374 0.007172 -0.012618 -0.003231
10.96967 0.03771 1.47311 -0.055230 0.050781 -0.004617
13.17063 14.19057 1.27849 -0.034820 0.017554 -0.001249
12.37050 12.95575 1.07228 -0.003431 0.005984 0.000290
12.80289 11.66590 0.87605 -0.002357 -0.004847 0.001011
1.14977 10.72694 12.78773 0.007668 -0.005542 -0.002254
2.11444 9.80681 12.35906 0.007621 0.002631 0.009413
1.96471 9.25383 11.09174 0.017288 -0.013171 -0.013117
12.65326 1.80622 2.13596 0.000645 -0.002360 -0.002991
11.92242 2.32507 3.21704 0.006217 0.003814 -0.005203
12.35149 3.48152 3.86024 0.005602 -0.000388 -0.001275
13.78462 2.48652 1.66817 -0.000099 -0.001316 0.003603
14.21258 3.64397 2.31597 -0.004306 -0.004482 0.006052
13.51432 4.12208 3.42627 -0.012545 -0.018423 -0.011665
13.50946 6.42405 4.17306 -0.003831 0.001567 -0.002175
14.15713 7.37183 4.97322 -0.003054 0.001788 -0.003660
13.68610 8.68316 4.99563 0.000095 0.001744 0.000982
12.37927 6.76056 3.42820 0.001966 -0.004525 0.001276
11.91624 8.07973 3.46959 0.000667 -0.002706 0.000247
12.57043 9.04474 4.23638 0.003560 0.000149 0.004438
2.34538 6.46776 14.23056 -0.023319 0.023515 0.075934
1.48648 5.87785 12.13822 -0.030337 0.038574 0.118223
0.34626 6.23312 13.03324 0.008694 -0.006734 -0.021610
14.03503 6.35318 12.63878 -0.001216 -0.005134 -0.007394
13.22458 6.80352 13.68480 -0.055323 0.013854 -0.011049
11.58158 8.39329 13.09957 0.002640 -0.009543 0.001617
10.22089 8.73474 12.99915 -0.019444 -0.014683 0.003866
9.83325 10.04746 12.72480 0.011416 -0.004792 0.000119
10.82037 11.00515 12.49955 0.003657 0.003405 -0.002038
10.72419 12.44145 12.28699 -0.025080 0.009927 0.000526
12.95419 11.85347 12.33929 -0.074308 0.006115 0.004248
12.18712 10.64325 12.56205 0.005908 0.009842 0.000388
12.59181 9.35428 12.87324 -0.002488 -0.003202 -0.001146
13.78425 7.08179 -0.03977 0.003096 -0.000832 0.005091
0.11272 6.97309 0.32893 0.000356 -0.000340 -0.000369
0.85837 6.52483 14.30418 0.021535 -0.003416 -0.001459
12.49985 14.25050 11.88808 0.001887 0.010969 -0.001962
11.90637 0.20260 10.89610 0.007611 0.015975 -0.004920
12.21772 1.51578 10.56583 0.016514 -0.005528 -0.008903
13.54070 0.25004 12.69649 0.001183 0.002306 -0.001127
13.84027 1.56722 12.37613 -0.001242 -0.002328 -0.006625
13.18604 2.20295 11.31038 -0.019436 -0.028618 0.003890
12.99325 4.16509 9.96157 -0.023133 0.009711 0.010198
13.76992 4.33156 8.81709 -0.006180 0.006560 -0.011381
13.24817 5.06478 7.74887 0.011400 -0.004627 -0.002662
11.71902 4.72503 10.07098 -0.006823 0.001764 0.028132
11.21029 5.45849 8.99476 0.018486 -0.004870 -0.002936
11.97062 5.62471 7.83358 -0.001858 0.001163 0.003663
7.40491 0.25079 2.56876 -0.026841 0.004071 0.028077
3.74150 0.68340 12.22432 0.023628 0.006278 -0.024957
4.93806 5.29270 6.18987 -0.057726 -0.030566 0.365752
8.71178 6.09204 1.00750 -0.046581 0.200375 0.172597
7.19766 12.67306 7.52703 -0.011333 -0.010258 -0.009357
1.77398 13.05396 3.15375 0.003636 0.003187 0.001396
2.19321 8.09301 9.11103 0.060462 -0.057151 -0.026036
12.30368 0.54365 1.58527 0.021434 -0.002486 0.004815
2.62996 6.02880 12.92544 0.006226 -0.025239 -0.055521
12.14735 12.90559 12.18585 0.027052 0.001872 -0.004353
4.86019 12.35332 4.72842 0.001606 -0.001459 -0.000428
1.13250 12.83212 7.74347 -0.000372 0.000942 -0.000857
0.57038 13.31026 10.15313 -0.000141 0.002412 0.001263
5.09487 -0.01510 8.31758 0.004046 -0.011226 0.000481
3.57998 1.35851 6.60310 -0.009833 -0.010811 -0.002325
5.10068 2.68095 5.10130 -0.006639 -0.009733 -0.017759
2.72285 3.91092 0.36041 -0.004627 -0.001315 -0.002974
2.08404 2.35968 13.47442 -0.006255 -0.002256 0.004882
6.07944 0.75522 13.53267 0.011037 0.008798 0.004553
6.72918 2.34649 0.41405 0.010107 0.011296 -0.021568
4.25784 7.90367 3.65190 0.002383 0.004236 -0.006125
5.64719 6.50148 2.12867 0.007776 0.001336 -0.005733
2.95976 3.18537 2.70970 -0.002581 -0.000869 -0.002097
1.52270 4.62496 4.17014 -0.008316 0.000063 -0.005598
2.15269 6.97584 4.62705 -0.011546 0.006501 -0.007679
8.25551 0.28734 1.98320 0.026255 0.008341 -0.020186
8.13926 3.56649 8.27408 0.011916 0.144395 -0.033975
9.46187 1.85509 12.23692 0.060397 0.220148 -0.138069
10.34901 2.45671 14.52929 0.036962 0.053105 0.113040
7.16085 5.52639 12.13056 0.244954 0.142920 0.021818
5.49570 3.96558 11.66608 -0.120300 0.219930 0.114648
3.72219 5.00149 10.21158 0.068699 -0.020874 0.167353
8.63381 6.16078 5.57990 0.020884 0.012329 0.005864
9.02101 5.04087 3.42646 0.012760 0.002858 -0.021840
7.84003 8.63836 1.35011 0.003347 -0.009901 -0.006226
7.37174 9.73422 3.54705 0.001859 -0.000447 0.003341
8.43259 9.19370 10.27763 0.005380 -0.002046 0.001382
6.89787 8.73831 8.36307 -0.002242 0.012421 0.001452
10.25872 8.80031 5.66577 -0.002751 -0.001955 -0.001050
11.78514 9.23388 7.56028 0.000092 -0.000963 -0.000667
10.88532 9.43616 9.88795 -0.003385 -0.001578 0.001223
4.64877 5.64588 5.27345 -0.046298 0.034543 -0.090600
10.62636 0.37756 8.29535 -0.000619 0.000959 0.006223
14.03329 2.32655 5.98311 -0.002576 -0.000086 -0.001121
1.03854 2.28638 4.60646 -0.003951 -0.000996 -0.004220
13.56774 12.70820 5.68768 -0.000192 0.000522 -0.000917
11.81855 13.55399 4.38142 -0.001083 -0.000011 -0.002551
9.72032 12.24179 4.16304 0.002218 -0.000672 -0.000892
3.67200 12.46162 14.08477 0.002789 -0.001216 0.001624
2.33415 13.77784 0.65058 -0.001067 -0.001025 0.001562
2.85322 10.63172 3.55751 -0.000767 0.000726 -0.000096
4.26262 9.36874 1.91797 0.004478 0.001998 -0.002450
6.28170 10.58305 10.32209 0.003604 0.000097 -0.001621
5.09212 9.31040 12.09925 0.007481 0.003272 0.007927
6.37062 12.33586 -0.01487 0.002749 -0.001202 -0.001471
7.49950 13.51455 13.22862 0.004158 0.001762 -0.002970
7.42767 12.74449 10.88105 0.004238 0.000479 0.003112
6.32610 12.35425 7.93937 0.006595 -0.001998 0.001536
14.09941 10.70405 9.93707 -0.000663 -0.000822 0.003160
9.69430 10.17071 0.99738 0.000275 -0.003740 -0.000323
8.95790 12.53447 1.28500 0.004577 0.000147 -0.002677
13.86131 11.40731 0.81621 0.001253 -0.000668 -0.000143
1.23233 11.21786 13.75728 -0.000347 -0.001056 0.001161
2.95460 9.54994 13.00470 0.003119 0.001375 0.002212
11.79829 3.87515 4.71360 0.001893 0.002195 -0.001917
11.02209 1.81923 3.56058 0.000919 0.002175 -0.005520
14.34810 2.09183 0.82552 -0.004366 0.001574 -0.000921
0.07040 4.21031 2.08127 -0.001927 0.000434 -0.002288
14.21254 9.42091 5.59919 -0.001043 0.001596 -0.001200
-0.01132 7.12463 5.66532 -0.003099 -0.000536 0.000116
11.86196 6.01477 2.82423 -0.013369 -0.009457 -0.011657
11.04183 8.34732 2.87706 0.000469 -0.003721 -0.000321
12.21940 10.07763 4.23454 0.001494 -0.000449 -0.000063
2.50486 7.36566 8.43984 -0.063811 0.104876 0.074846
13.63405 6.19054 11.63898 -0.005895 -0.003652 0.002113
9.47047 7.96753 13.18466 -0.001027 -0.012308 0.003308
8.77757 10.32005 12.69877 0.002703 -0.002909 0.002490
13.63994 9.08419 12.96413 -0.000545 0.000374 0.002624
13.09780 7.43104 0.72829 -0.004409 -0.002491 -0.000453
0.51208 7.18301 1.32213 -0.000551 0.000562 -0.000568
11.71525 2.00915 9.73547 -0.013750 0.002177 0.017207
11.07275 14.34952 10.27307 -0.002827 0.006351 0.006443
14.00163 14.44519 13.44824 -0.003946 0.001370 0.001306
14.59555 2.11545 12.93824 -0.004139 0.001041 0.004617
13.84873 5.21437 6.85150 -0.003566 -0.000218 -0.003509
14.77693 3.91491 8.78749 -0.004388 -0.005456 -0.000985
11.14427 4.59156 10.98905 -0.007957 -0.012464 -0.011583
10.22398 5.91877 9.07192 0.008867 -0.007576 0.014627
11.57888 6.21367 7.00378 0.004602 0.000415 -0.003692
3.57138 6.03858 12.54076 -0.009665 0.024757 0.036851
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 9 DIRECTION 1 : -1.190 0.156 -1.468
rigid augmentation : -0.650 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.540 0.156 -1.468
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 26/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 29( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788746E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11752009
-V(xc)+E(xc) XCENC = 0.13896390
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26451086
---------------------------------------------------
free energy TOTEN = -0.24306705 eV
energy without entropy = -0.24306705
----------------------------------------- Iteration 29( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788746E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13789E+01 rms(broyden)= 0.13565E+01
rms(prec ) = 0.14537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11752009
-V(xc)+E(xc) XCENC = 0.13896390
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25465390
---------------------------------------------------
free energy TOTEN = -0.23321009 eV
energy without entropy = -0.23321009
----------------------------------------- Iteration 29( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483259; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483172; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.61438E+00 rms(broyden)= 0.61126E+00
rms(prec ) = 0.65198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
1.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12349494
-V(xc)+E(xc) XCENC = 0.14800234
PAW double counting = 0.00298077 -0.00299335
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25009304
---------------------------------------------------
free energy TOTEN = -0.22559822 eV
energy without entropy = -0.22559822
----------------------------------------- Iteration 29( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483281; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483150; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.30452E+00 rms(broyden)= 0.30436E+00
rms(prec ) = 0.32016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
0.9173 2.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12819677
-V(xc)+E(xc) XCENC = 0.15421790
PAW double counting = 0.00853181 -0.00854925
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24641250
---------------------------------------------------
free energy TOTEN = -0.22040881 eV
energy without entropy = -0.22040881
----------------------------------------- Iteration 29( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483313; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483118; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.60121E-01 rms(broyden)= 0.60084E-01
rms(prec ) = 0.66263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
2.4330 0.9508 1.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13162966
-V(xc)+E(xc) XCENC = 0.15927240
PAW double counting = 0.01692439 -0.01695033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24393345
---------------------------------------------------
free energy TOTEN = -0.21631664 eV
energy without entropy = -0.21631664
----------------------------------------- Iteration 29( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483292; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.22009E-01 rms(broyden)= 0.21968E-01
rms(prec ) = 0.25838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
0.9363 0.9363 2.5022 1.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13120218
-V(xc)+E(xc) XCENC = 0.15895797
PAW double counting = 0.01868439 -0.01871226
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24431897
---------------------------------------------------
free energy TOTEN = -0.21659105 eV
energy without entropy = -0.21659105
----------------------------------------- Iteration 29( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483325; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483106; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.93889E-02 rms(broyden)= 0.93618E-02
rms(prec ) = 0.12398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
2.5233 1.9753 0.9849 0.9849 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13104382
-V(xc)+E(xc) XCENC = 0.15878346
PAW double counting = 0.01930679 -0.01933460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24444119
---------------------------------------------------
free energy TOTEN = -0.21672935 eV
energy without entropy = -0.21672935
----------------------------------------- Iteration 29( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483299; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483132; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.49012E-02 rms(broyden)= 0.48800E-02
rms(prec ) = 0.71798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
2.5481 2.1384 1.5687 0.9455 0.9455 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13103210
-V(xc)+E(xc) XCENC = 0.15876359
PAW double counting = 0.01943988 -0.01946762
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24444786
---------------------------------------------------
free energy TOTEN = -0.21674411 eV
energy without entropy = -0.21674411
----------------------------------------- Iteration 29( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483306; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483125; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.22159E-02 rms(broyden)= 0.22128E-02
rms(prec ) = 0.37990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.6681 2.4944 1.8263 0.9723 0.9723 0.8327 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13103997
-V(xc)+E(xc) XCENC = 0.15876435
PAW double counting = 0.01956846 -0.01959620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24443957
---------------------------------------------------
free energy TOTEN = -0.21674293 eV
energy without entropy = -0.21674293
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -0.0102 0.00000
2 -0.0141 0.00000
3 0.0020 0.00000
4 -0.0115 0.00000
5 -5.2977 0.00000
6 -0.0313 0.00000
7 -0.0328 0.00000
8 0.0135 0.00000
9 0.0651 0.00000
10 -0.0721 0.00000
11 -0.0024 0.00000
12 -0.0401 0.00000
13 0.1907 0.00000
14 0.1295 0.00000
15 0.0145 0.00000
16 0.0080 0.00000
17 0.0046 0.00000
18 0.0046 0.00000
19 -0.0199 0.00000
20 0.0515 0.00000
21 -0.0782 0.00000
22 0.0006 0.00000
23 0.1055 0.00000
24 0.1209 0.00000
25 0.0342 0.00000
26 0.0056 0.00000
27 0.0096 0.00000
28 -0.0221 0.00000
29 0.0101 0.00000
30 -0.0257 0.00000
31 -0.0183 0.00000
32 -0.0556 0.00000
33 0.0689 0.00000
34 0.0045 0.00000
35 -0.0389 0.00000
36 -0.0039 0.00000
37 0.0371 0.00000
38 0.2744 0.00000
39 -0.0156 0.00000
40 0.0070 0.00000
41 -0.0226 0.00000
42 0.0186 0.00000
43 -0.0178 0.00000
44 -0.0089 0.00000
45 -0.4027 0.00000
46 0.0021 0.00000
47 -0.0165 0.00000
48 0.1719 0.00000
49 -0.0267 0.00000
50 0.0132 0.00000
51 -0.0124 0.00000
52 -0.0001 0.00000
53 -0.0214 0.00000
54 -0.0024 0.00000
55 -0.0332 0.00000
56 0.0290 0.00000
57 -0.0079 0.00000
58 -0.0129 0.00000
59 -0.0685 0.00000
60 0.0047 0.00000
61 -0.0203 0.00000
62 0.0136 0.00000
63 -0.0099 0.00000
64 -0.0136 0.00000
65 -1.1196 0.00000
66 0.0164 0.00000
67 -0.0064 0.00000
68 -0.0253 0.00000
69 -0.0058 0.00000
70 -0.0146 0.00000
71 -0.0059 0.00000
72 0.2835 0.00000
73 -0.0018 0.00000
74 -0.0632 0.00000
75 -0.3119 0.00000
76 -0.0114 0.00000
77 -0.0111 0.00000
78 -0.0347 0.00000
79 0.0114 0.00000
80 0.1970 0.00000
81 -0.0241 0.00000
82 0.0041 0.00000
83 -0.0063 0.00000
84 -0.0202 0.00000
85 -0.0103 0.00000
86 -0.0079 0.00000
87 -0.0319 0.00000
88 -0.0147 0.00000
89 -0.0023 0.00000
90 -0.0067 0.00000
91 0.0412 0.00000
92 0.0142 0.00000
93 -0.0062 0.00000
94 -0.0075 0.00000
95 -0.0045 0.00000
96 -0.0092 0.00000
97 0.0053 0.00000
98 0.0114 0.00000
99 -0.0111 0.00000
100 -0.3906 0.00000
101 -0.0042 0.00000
102 -0.0117 0.00000
103 -0.0141 0.00000
104 -0.6413 0.00000
105 -0.0424 0.00000
106 -0.4446 0.00000
107 -0.0394 0.00000
108 -0.0264 0.00000
109 -0.0333 0.00000
110 0.0212 0.00000
111 -0.0046 0.00000
112 -0.0036 0.00000
113 -0.0466 0.00000
114 -0.0732 0.00000
115 -0.0009 0.00000
116 -0.0176 0.00000
117 -0.0135 0.00000
118 -0.0145 0.00000
119 0.1341 0.00000
120 0.0134 0.00000
121 -0.0029 0.00000
122 -0.0014 0.00000
123 -0.0147 0.00000
124 -0.0108 0.00000
125 -0.0211 0.00000
126 -0.8722 0.00000
127 -0.0004 0.00000
128 -0.0056 0.00000
129 -0.0859 0.00000
130 -0.0044 0.00000
131 -0.0073 0.00000
132 -0.0070 0.00000
133 -0.0185 0.00000
134 -0.0057 0.00000
135 -0.0052 0.00000
136 -0.0054 0.00000
137 -0.1409 0.00000
138 -0.0064 0.00000
139 -0.0084 0.00000
140 0.0163 0.00000
141 -0.0178 0.00000
142 -0.0118 0.00000
143 -0.0061 0.00000
144 -0.0086 0.00000
145 -0.0101 0.00000
146 0.0527 0.00000
147 -0.0093 0.00000
148 0.0389 0.00000
149 -0.0032 0.00000
150 0.0140 0.00000
151 -0.0025 0.00000
152 0.0964 0.00000
153 -0.0161 0.00000
154 -0.0312 0.00000
155 -0.0176 0.00000
156 -0.0134 0.00000
157 -0.0064 0.00000
158 -0.0136 0.00000
159 -0.0147 0.00000
160 -0.0079 0.00000
161 -0.7638 0.00000
162 -0.0113 0.00000
163 -0.0072 0.00000
164 -0.0252 0.00000
165 -0.0135 0.00000
166 -0.6194 0.00000
167 0.0148 0.00000
168 0.0005 0.00000
169 -0.0013 0.00000
170 -0.0038 0.00000
171 0.0082 0.00000
172 -0.0040 0.00000
173 -0.0073 0.00000
174 -0.0067 0.00000
175 -0.0198 0.00000
176 0.0529 0.00000
177 0.0189 0.00000
178 0.0015 0.00000
179 -0.0100 0.00000
180 -0.0066 0.00000
181 -0.4018 0.00000
182 -0.0011 0.00000
183 -0.0162 0.00000
184 0.0009 0.00000
185 -0.0252 0.00000
186 -0.0074 0.00000
187 -0.0028 0.00000
188 -0.0404 0.00000
189 -0.0212 0.00000
190 -0.0130 0.00000
191 0.0162 0.00000
192 -0.0238 0.00000
193 -0.0052 0.00000
194 -0.0028 0.00000
195 -0.0001 0.00000
196 0.0065 0.00000
197 0.0001 0.00000
198 -0.0471 0.00000
199 -0.0817 0.00000
200 -0.2154 0.00000
201 -0.1144 0.00000
202 -0.0210 0.00000
203 -0.0633 0.00000
204 -0.0177 0.00000
205 -0.0090 0.00000
206 0.0622 0.00000
207 -0.0209 0.00000
208 -0.0057 0.00000
209 -0.0144 0.00000
210 -0.0347 0.00000
211 -0.0138 0.00000
212 0.0541 0.00000
213 -0.0081 0.00000
214 -0.0207 0.00000
215 -0.0116 0.00000
216 0.0182 0.00000
217 -0.4244 0.00000
218 -0.0262 0.00000
219 0.0135 0.00000
220 -0.0176 0.00000
221 -0.0182 0.00000
222 -0.0172 0.00000
223 -0.0100 0.00000
224 -0.0130 0.00000
225 -0.0187 0.00000
226 -0.0074 0.00000
227 0.0025 0.00000
228 -0.0166 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 9 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
9.29585 -6.04336 2.67077
-6.04391 7.86589 6.33176
2.67081 6.33131 13.93882
POSITION FORCE-CONSTANT FOR ION 9 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.001599 -0.011147 -0.008893
6.91212 12.64202 2.47850 0.006826 -0.014180 -0.009691
3.30114 13.37095 6.54526 -0.010867 -0.002106 0.023128
1.58211 14.48371 12.77615 0.020273 0.007280 -0.008291
5.66537 1.17627 10.96933 0.236503 0.098245 0.000995
5.21834 4.06796 1.48534 0.009149 -0.041730 -0.032395
3.10052 6.07421 7.38022 -0.200157 0.126367 -0.077393
7.00621 4.35706 5.61532 0.057205 -0.031895 -0.065769
7.95648 3.23705 10.79214 10.593696 -15.514443 -3.518753
10.46410 4.64492 1.65089 0.011456 -0.014756 0.008535
7.14046 7.15171 14.59836 -0.011267 0.000936 -0.000982
7.56563 8.55524 5.89892 0.012624 0.002597 -0.005452
7.08709 11.41785 5.56091 0.004515 0.007298 0.009219
7.87589 14.15857 9.20561 -0.011101 0.053189 0.062502
12.55273 0.37948 6.64386 -0.018748 -0.008068 0.006525
2.68650 0.52679 2.77040 -0.002530 -0.003016 -0.000519
0.46815 11.32224 4.06449 -0.001536 0.003316 -0.002093
4.82497 10.05974 14.58369 0.008593 0.003627 -0.013336
3.88877 7.78641 10.68470 -0.016368 0.027980 0.011505
0.24402 8.81852 8.03446 -0.018541 0.006848 -0.005710
12.14378 9.39982 0.59570 -0.003723 0.009495 -0.002104
9.96516 0.75406 1.54958 -0.009949 0.009665 -0.010790
14.38940 14.31921 1.27489 -0.004337 -0.001733 -0.002803
14.08625 5.15619 4.15751 -0.005218 -0.011374 -0.007366
3.26092 6.85370 0.04397 0.001022 0.001747 0.007428
1.46944 5.54052 10.95839 -0.025030 0.007326 0.025928
11.87646 7.09844 13.40931 -0.012554 0.009204 -0.004518
9.80663 13.22778 12.20053 -0.022831 0.020771 -0.003598
14.26176 12.03870 12.26813 -0.024979 0.011338 0.003023
13.56389 3.49200 11.05340 -0.003027 -0.015417 0.007464
6.94073 1.39539 3.23779 -0.006917 0.021017 0.012756
6.69807 13.76927 2.91821 -0.008724 0.007438 0.009786
5.73006 14.19730 3.98090 0.006867 -0.000931 -0.005942
4.89931 13.43949 4.79360 -0.000836 -0.006454 0.001424
4.14177 14.13787 5.74256 0.014021 0.014166 -0.012130
3.08834 13.71051 7.86363 0.001845 -0.008264 -0.024410
1.84945 13.32218 8.40267 -0.000275 -0.000966 0.003032
1.54259 13.57888 9.74126 0.003508 0.000301 0.000180
2.49606 14.22376 10.52246 -0.002387 0.002020 0.012878
2.52949 -0.01532 12.00083 -0.036327 -0.023492 -0.020766
4.56728 0.65488 11.07201 -0.122753 -0.035899 0.044279
3.72340 14.60059 9.97406 0.027509 0.013548 -0.001223
4.05908 14.35418 8.65308 0.007192 0.002902 0.005002
4.22965 0.85440 5.88760 -0.003122 -0.008495 0.001877
5.07414 1.59449 5.05825 -0.000070 0.015291 -0.001888
5.88016 0.90440 4.16291 -0.002244 -0.005188 0.002520
4.04391 1.46060 13.38077 -0.000254 0.002654 0.005524
3.08155 2.32560 13.91170 0.001695 -0.000293 0.004957
3.39216 3.15733 14.98597 -0.005499 -0.009806 -0.008654
5.32635 1.42589 13.94171 -0.007776 0.007707 0.003219
5.73010 2.34468 -0.02139 0.006267 -0.006148 -0.006243
4.76818 3.21885 0.50108 0.008709 0.031389 0.030502
4.36192 4.78614 2.30430 -0.022206 0.023450 0.025062
4.74635 6.09826 2.58849 -0.005856 -0.004737 -0.002688
3.95336 6.87997 3.42936 -0.010716 -0.005712 -0.009970
3.22089 4.22932 2.89355 0.004542 0.000744 -0.005558
2.42816 5.03247 3.72017 0.001066 0.006009 -0.004150
2.77735 6.36095 3.98043 -0.002277 0.000209 -0.011285
4.18722 5.48975 7.34636 0.295070 -0.168661 0.544447
6.16769 4.66812 6.44669 -0.118938 0.031875 0.037326
6.18888 4.44474 7.91424 0.163237 -0.611212 0.225985
7.18922 3.89859 8.69198 -0.668060 -0.202753 -1.593780
6.93271 3.79430 10.06494 -6.754479 8.007514 -1.729549
8.27940 3.64007 12.06486 -1.574274 8.342025 5.977150
9.16911 2.78014 12.73449 -0.698157 -1.184442 -2.232190
9.65997 3.11174 13.99701 -0.379637 0.400002 0.267612
9.20100 4.28941 14.57782 0.231304 -0.281136 0.031408
9.59567 4.97547 0.85859 0.039731 0.007631 0.015678
7.91384 6.23031 14.83245 0.078653 0.007785 0.061786
8.29243 5.11441 13.92044 -0.728210 0.424518 -0.299493
7.83424 4.84145 12.64225 0.858564 0.559032 3.657362
5.68755 4.15554 10.61083 -1.642086 0.396105 -0.759109
4.69421 4.71898 9.80326 -0.056294 -0.611566 0.205797
4.97468 4.88772 8.45116 -0.416368 0.328588 -0.366756
8.50706 6.78048 2.23805 0.018944 -0.002991 0.021467
8.71780 6.08333 3.43724 0.001680 0.002631 0.006242
8.48207 6.70954 4.65263 0.003929 -0.009472 0.005734
8.03896 8.10350 2.27579 -0.004928 0.004939 -0.004747
7.76342 8.71700 3.50377 -0.000358 0.000104 -0.006093
7.98211 8.00951 4.68533 -0.001700 -0.006242 0.006847
8.48382 8.75262 6.90546 -0.009077 -0.007507 -0.004993
7.97079 8.86115 8.20508 -0.007926 0.003533 0.004003
8.83820 9.11272 9.26833 -0.001498 0.000937 -0.006883
9.85753 8.89302 6.67462 0.001665 -0.001288 0.001252
10.71366 9.14193 7.75034 0.002234 -0.001037 -0.001737
10.21227 9.25451 9.04918 0.000833 -0.000734 0.002141
7.67737 12.20295 6.28514 0.005246 -0.020230 -0.033201
8.06017 13.58301 8.14076 -0.003229 -0.056523 -0.090419
9.22149 13.69194 7.21567 -0.004631 -0.000939 0.004203
10.38020 14.42573 7.36775 -0.007081 -0.005859 -0.003830
11.34088 14.32653 6.35053 0.018071 0.009939 -0.001289
13.70055 0.20899 5.88957 0.015225 -0.001281 -0.010075
14.41266 1.38070 5.59799 -0.003313 -0.003357 0.000572
0.50689 1.37485 4.87741 0.002438 0.001607 -0.002421
0.89014 0.13834 4.37228 -0.003564 -0.000527 0.002546
1.85046 14.46794 3.30568 0.006471 -0.000027 -0.002408
0.77016 12.50477 3.97863 0.000414 -0.007335 0.000440
0.15316 13.65735 4.68623 0.001394 -0.001021 -0.001224
14.07981 13.63040 5.41563 -0.003272 -0.000044 0.001807
11.08902 13.57298 5.18823 -0.004431 -0.002203 0.000511
9.90671 12.83559 5.05902 -0.000656 -0.000109 0.001013
8.98540 12.88315 6.09810 -0.001243 -0.002297 0.000279
2.53959 12.30345 2.22215 0.000428 -0.001802 -0.000820
2.76837 12.82412 0.94389 -0.000607 -0.000933 -0.000019
3.56150 12.12014 0.04317 0.000890 -0.002576 -0.000876
3.06214 11.05144 2.57489 -0.000036 -0.001529 -0.000388
3.84682 10.34344 1.66831 0.001556 -0.002255 -0.001611
4.12117 10.89201 0.41539 -0.003316 0.001441 0.005569
5.56852 10.75286 13.63444 -0.006711 -0.007625 0.007992
5.59821 10.24674 12.33514 0.002865 -0.001680 -0.002655
6.27419 10.96686 11.34448 -0.000668 -0.005017 -0.003147
6.27762 11.90970 13.97679 0.001872 0.003145 0.003663
6.94292 12.61267 12.97587 -0.005027 -0.006326 -0.003018
6.92543 12.16247 11.65160 -0.000533 -0.000712 0.003730
2.82875 8.29661 10.33235 0.025207 -0.030335 -0.020738
1.00545 8.81435 8.99186 0.048527 -0.031764 0.004722
0.87473 9.57527 10.27686 -0.003608 0.003983 0.006949
-0.09717 10.47686 10.67909 0.000548 0.000406 0.004518
0.08321 11.03714 11.94725 0.014834 -0.018961 -0.004074
11.81085 10.60756 0.81083 -0.000343 -0.007497 -0.001215
10.42125 10.98336 0.99240 -0.002926 -0.001206 -0.001740
10.01553 12.29487 1.14956 -0.001970 -0.003950 -0.001290
11.00547 13.29140 1.18374 -0.002563 0.000135 0.000176
10.96967 0.03771 1.47311 0.019057 -0.013489 0.001706
13.17063 14.19057 1.27849 0.007022 -0.005284 0.001266
12.37050 12.95575 1.07228 0.002390 -0.004906 -0.001311
12.80289 11.66590 0.87605 0.001527 0.001295 -0.000727
1.14977 10.72694 12.78773 -0.004195 0.001505 0.000910
2.11444 9.80681 12.35906 -0.003178 -0.003011 -0.005343
1.96471 9.25383 11.09174 -0.008254 0.006697 0.009048
12.65326 1.80622 2.13596 0.000833 0.004742 0.003463
11.92242 2.32507 3.21704 -0.000489 -0.002728 0.001580
12.35149 3.48152 3.86024 -0.001929 -0.003495 0.000005
13.78462 2.48652 1.66817 -0.000936 -0.000579 -0.000255
14.21258 3.64397 2.31597 0.001549 -0.001270 -0.003308
13.51432 4.12208 3.42627 0.004740 0.006748 0.005882
13.50946 6.42405 4.17306 -0.001393 0.003762 0.001016
14.15713 7.37183 4.97322 0.003071 -0.003652 0.003486
13.68610 8.68316 4.99563 -0.000745 -0.002225 0.000103
12.37927 6.76056 3.42820 -0.000104 -0.002543 -0.001296
11.91624 8.07973 3.46959 -0.000922 -0.000488 -0.000892
12.57043 9.04474 4.23638 -0.000580 -0.003327 -0.001297
2.34538 6.46776 14.23056 0.010529 -0.007947 -0.024524
1.48648 5.87785 12.13822 0.011716 -0.014291 -0.042854
0.34626 6.23312 13.03324 -0.003203 0.001067 0.007652
14.03503 6.35318 12.63878 -0.000087 0.000415 0.003054
13.22458 6.80352 13.68480 0.017939 -0.005942 0.004043
11.58158 8.39329 13.09957 0.001585 -0.007763 0.003111
10.22089 8.73474 12.99915 -0.001504 0.002606 -0.001904
9.83325 10.04746 12.72480 -0.003945 -0.004693 0.001426
10.82037 11.00515 12.49955 -0.002781 0.011412 -0.001743
10.72419 12.44145 12.28699 0.031200 -0.029582 0.004085
12.95419 11.85347 12.33929 0.029530 -0.019067 0.002578
12.18712 10.64325 12.56205 0.003673 0.000050 -0.001985
12.59181 9.35428 12.87324 0.003255 0.001265 0.001827
13.78425 7.08179 -0.03977 -0.001669 -0.000678 -0.001660
0.11272 6.97309 0.32893 -0.001007 -0.001328 -0.000450
0.85837 6.52483 14.30418 -0.008444 -0.000640 -0.000096
12.49985 14.25050 11.88808 -0.002427 -0.012269 0.001841
11.90637 0.20260 10.89610 0.002770 -0.005999 0.003899
12.21772 1.51578 10.56583 -0.005773 -0.003221 0.005366
13.54070 0.25004 12.69649 -0.002263 -0.001079 -0.001503
13.84027 1.56722 12.37613 0.000188 -0.002185 0.000674
13.18604 2.20295 11.31038 0.011777 0.021478 -0.003635
12.99325 4.16509 9.96157 0.007611 -0.003126 -0.003841
13.76992 4.33156 8.81709 0.002964 -0.004646 0.003706
13.24817 5.06478 7.74887 -0.002549 -0.001168 0.000456
11.71902 4.72503 10.07098 -0.000615 -0.002423 -0.014236
11.21029 5.45849 8.99476 -0.007379 0.003411 0.000277
11.97062 5.62471 7.83358 0.000485 -0.000297 0.001146
7.40491 0.25079 2.56876 0.010864 -0.011593 -0.013001
3.74150 0.68340 12.22432 0.074277 0.027440 -0.034531
4.93806 5.29270 6.18987 0.115489 -0.036602 -0.203660
8.71178 6.09204 1.00750 -0.021097 -0.019860 0.001118
7.19766 12.67306 7.52703 0.011381 0.029772 0.047503
1.77398 13.05396 3.15375 -0.000727 0.000224 -0.001052
2.19321 8.09301 9.11103 -0.034300 0.036626 0.024447
12.30368 0.54365 1.58527 -0.007288 -0.005006 -0.003086
2.62996 6.02880 12.92544 -0.001581 0.005977 0.018795
12.14735 12.90559 12.18585 -0.020920 0.004107 0.001359
4.86019 12.35332 4.72842 -0.001112 -0.001735 -0.000822
1.13250 12.83212 7.74347 0.000811 -0.002162 0.000287
0.57038 13.31026 10.15313 0.001594 -0.002469 0.000476
5.09487 -0.01510 8.31758 -0.005274 0.002052 -0.005674
3.57998 1.35851 6.60310 0.003863 0.006182 -0.000159
5.10068 2.68095 5.10130 0.003671 0.004675 0.009200
2.72285 3.91092 0.36041 0.002620 -0.001087 0.001115
2.08404 2.35968 13.47442 0.002461 0.000229 -0.001689
6.07944 0.75522 13.53267 -0.003893 -0.013695 0.010073
6.72918 2.34649 0.41405 -0.002263 -0.002216 0.006100
4.25784 7.90367 3.65190 0.000368 -0.004474 0.003303
5.64719 6.50148 2.12867 -0.001115 -0.002329 0.000815
2.95976 3.18537 2.70970 0.000727 -0.001219 0.001849
1.52270 4.62496 4.17014 0.004235 -0.001125 0.002848
2.15269 6.97584 4.62705 0.006281 -0.006236 0.004661
8.25551 0.28734 1.98320 -0.008313 -0.003439 0.007366
8.13926 3.56649 8.27408 0.107393 0.228166 0.077131
9.46187 1.85509 12.23692 0.180791 -0.031130 -0.050488
10.34901 2.45671 14.52929 -0.025827 -0.037016 -0.074739
7.16085 5.52639 12.13056 0.120116 -0.078279 -0.155542
5.49570 3.96558 11.66608 0.135110 0.213540 0.060752
3.72219 5.00149 10.21158 0.002176 0.021600 -0.034357
8.63381 6.16078 5.57990 -0.010709 -0.007148 -0.001543
9.02101 5.04087 3.42646 -0.001896 -0.001969 0.004106
7.84003 8.63836 1.35011 -0.000520 -0.001131 -0.000349
7.37174 9.73422 3.54705 -0.001205 -0.002569 -0.001775
8.43259 9.19370 10.27763 -0.002263 -0.000000 0.001824
6.89787 8.73831 8.36307 0.000695 -0.008762 -0.001717
10.25872 8.80031 5.66577 0.000204 -0.002258 0.000281
11.78514 9.23388 7.56028 0.000349 -0.001630 0.000277
10.88532 9.43616 9.88795 0.001685 -0.001290 -0.000075
4.64877 5.64588 5.27345 0.039336 -0.006437 0.049272
10.62636 0.37756 8.29535 0.008412 -0.003380 -0.003861
14.03329 2.32655 5.98311 0.001629 -0.000636 -0.000293
1.03854 2.28638 4.60646 0.001520 -0.000454 0.002148
13.56774 12.70820 5.68768 0.000657 -0.003126 -0.000018
11.81855 13.55399 4.38142 0.000908 -0.001125 0.001153
9.72032 12.24179 4.16304 -0.001249 -0.002120 0.000239
3.67200 12.46162 14.08477 -0.000839 -0.002150 -0.000839
2.33415 13.77784 0.65058 0.000152 -0.001240 0.000649
2.85322 10.63172 3.55751 0.000580 -0.002731 -0.000086
4.26262 9.36874 1.91797 -0.000917 -0.002881 0.000835
6.28170 10.58305 10.32209 -0.000924 -0.002708 0.001046
5.09212 9.31040 12.09925 -0.001791 -0.003914 -0.003359
6.37062 12.33586 -0.01487 -0.000234 -0.001714 0.000635
7.49950 13.51455 13.22862 0.001330 -0.004353 0.006891
7.42767 12.74449 10.88105 0.000288 -0.010537 -0.000782
6.32610 12.35425 7.93937 -0.003992 -0.004147 -0.000681
14.09941 10.70405 9.93707 -0.000165 -0.002238 -0.001252
9.69430 10.17071 0.99738 -0.000024 -0.001029 0.000751
8.95790 12.53447 1.28500 -0.001592 -0.001905 0.001108
13.86131 11.40731 0.81621 -0.000640 -0.001494 0.000034
1.23233 11.21786 13.75728 -0.000263 -0.002154 -0.000242
2.95460 9.54994 13.00470 -0.001503 -0.003062 -0.000896
11.79829 3.87515 4.71360 -0.001325 -0.001496 -0.001065
11.02209 1.81923 3.56058 -0.000973 -0.000879 0.000723
14.34810 2.09183 0.82552 0.001499 -0.001865 0.000432
0.07040 4.21031 2.08127 0.000597 -0.001438 0.001258
14.21254 9.42091 5.59919 0.001037 -0.002640 0.000997
-0.01132 7.12463 5.66532 0.002581 -0.001286 0.000241
11.86196 6.01477 2.82423 -0.000461 -0.000696 0.000179
11.04183 8.34732 2.87706 -0.001432 -0.002066 0.000245
12.21940 10.07763 4.23454 -0.000682 -0.000754 -0.000033
2.50486 7.36566 8.43984 0.042957 -0.070545 -0.053956
13.63405 6.19054 11.63898 0.002706 0.000317 -0.000672
9.47047 7.96753 13.18466 -0.001460 0.000326 0.001522
8.77757 10.32005 12.69877 -0.000092 -0.002557 -0.000198
13.63994 9.08419 12.96413 0.000440 -0.001913 -0.001396
13.09780 7.43104 0.72829 0.001235 -0.002703 -0.000092
0.51208 7.18301 1.32213 0.000427 -0.002131 0.000297
11.71525 2.00915 9.73547 0.011743 0.000840 -0.009450
11.07275 14.34952 10.27307 0.005616 -0.009524 -0.003000
14.00163 14.44519 13.44824 -0.000094 -0.002770 0.000187
14.59555 2.11545 12.93824 0.000289 -0.000575 -0.001712
13.84873 5.21437 6.85150 0.002272 -0.001382 0.001415
14.77693 3.91491 8.78749 0.002823 0.001925 0.000119
11.14427 4.59156 10.98905 0.013942 0.005842 0.007337
10.22398 5.91877 9.07192 0.000293 -0.001247 -0.008189
11.57888 6.21367 7.00378 -0.002044 -0.001845 0.001169
3.57138 6.03858 12.54076 0.005734 -0.009403 -0.014007
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 9 DIRECTION 2 : 0.464 -0.408 0.463
rigid augmentation : -0.000 -0.650 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.464 -5.758 0.463
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 27/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 30( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11615640
-V(xc)+E(xc) XCENC = 0.13219264
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26097185
---------------------------------------------------
free energy TOTEN = -0.24493561 eV
energy without entropy = -0.24493561
----------------------------------------- Iteration 30( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15963E+01 rms(broyden)= 0.15668E+01
rms(prec ) = 0.17029E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11615640
-V(xc)+E(xc) XCENC = 0.13219264
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25173369
---------------------------------------------------
free energy TOTEN = -0.23569745 eV
energy without entropy = -0.23569745
----------------------------------------- Iteration 30( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483042; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483390; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.82750E+00 rms(broyden)= 0.82503E+00
rms(prec ) = 0.88526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
1.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12709085
-V(xc)+E(xc) XCENC = 0.14390704
PAW double counting = 0.01235561 -0.01236008
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24193523
---------------------------------------------------
free energy TOTEN = -0.22512351 eV
energy without entropy = -0.22512351
----------------------------------------- Iteration 30( 4) ---------------------------------------
BZINTS: Fermi energy: -0.482879; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483552; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26426E+00 rms(broyden)= 0.26389E+00
rms(prec ) = 0.28707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
0.9912 2.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13549735
-V(xc)+E(xc) XCENC = 0.15407000
PAW double counting = 0.04768018 -0.04768788
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23503017
---------------------------------------------------
free energy TOTEN = -0.21646523 eV
energy without entropy = -0.21646523
----------------------------------------- Iteration 30( 5) ---------------------------------------
BZINTS: Fermi energy: -0.482764; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483667; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.83261E-01 rms(broyden)= 0.83105E-01
rms(prec ) = 0.10234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
2.2892 0.9469 1.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13734882
-V(xc)+E(xc) XCENC = 0.15685793
PAW double counting = 0.06935833 -0.06936931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23366600
---------------------------------------------------
free energy TOTEN = -0.21416787 eV
energy without entropy = -0.21416787
----------------------------------------- Iteration 30( 6) ---------------------------------------
BZINTS: Fermi energy: -0.482762; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483670; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.28944E-01 rms(broyden)= 0.28902E-01
rms(prec ) = 0.45843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
2.4121 1.8006 0.9042 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13674839
-V(xc)+E(xc) XCENC = 0.15624456
PAW double counting = 0.07571697 -0.07572938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23414654
---------------------------------------------------
free energy TOTEN = -0.21466278 eV
energy without entropy = -0.21466278
----------------------------------------- Iteration 30( 7) ---------------------------------------
BZINTS: Fermi energy: -0.482664; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483767; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19433E-01 rms(broyden)= 0.19381E-01
rms(prec ) = 0.31899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
2.4925 1.8872 1.3136 0.9353 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13667956
-V(xc)+E(xc) XCENC = 0.15609730
PAW double counting = 0.07769885 -0.07771174
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23418482
---------------------------------------------------
free energy TOTEN = -0.21477998 eV
energy without entropy = -0.21477998
----------------------------------------- Iteration 30( 8) ---------------------------------------
BZINTS: Fermi energy: -0.482702; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483729; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11550E-01 rms(broyden)= 0.11503E-01
rms(prec ) = 0.20533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.6024 2.2479 1.5463 1.0203 0.9196 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13667969
-V(xc)+E(xc) XCENC = 0.15603583
PAW double counting = 0.07824733 -0.07826037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23417182
---------------------------------------------------
free energy TOTEN = -0.21482873 eV
energy without entropy = -0.21482873
----------------------------------------- Iteration 30( 9) ---------------------------------------
BZINTS: Fermi energy: -0.482658; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483773; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.56061E-02 rms(broyden)= 0.55913E-02
rms(prec ) = 0.96578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
3.2380 2.5035 1.6414 1.2523 0.9524 0.8315 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13669079
-V(xc)+E(xc) XCENC = 0.15596632
PAW double counting = 0.07830914 -0.07832226
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23414621
---------------------------------------------------
free energy TOTEN = -0.21488381 eV
energy without entropy = -0.21488381
----------------------------------------- Iteration 30( 10) ---------------------------------------
BZINTS: Fermi energy: -0.482650; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483781; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26964E-02 rms(broyden)= 0.26873E-02
rms(prec ) = 0.40927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
3.9928 2.5484 1.8295 1.4251 1.1613 0.9344 0.7578 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13671531
-V(xc)+E(xc) XCENC = 0.15595475
PAW double counting = 0.07813583 -0.07814895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23411838
---------------------------------------------------
free energy TOTEN = -0.21489206 eV
energy without entropy = -0.21489206
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0503 0.00000
2 -0.0204 0.00000
3 -0.0962 0.00000
4 0.1514 0.00000
5 -2.9385 0.00000
6 0.0432 0.00000
7 0.1239 0.00000
8 0.0123 0.00000
9 -0.1681 0.00000
10 -0.1136 0.00000
11 0.0350 0.00000
12 -0.0496 0.00000
13 -0.5250 0.00000
14 -0.3423 0.00000
15 0.0574 0.00000
16 0.0704 0.00000
17 -0.0072 0.00000
18 0.8236 0.00000
19 0.1311 0.00000
20 -0.1327 0.00000
21 -0.1164 0.00000
22 -0.0436 0.00000
23 -0.4000 0.00000
24 -0.4108 0.00000
25 -0.0397 0.00000
26 -0.0110 0.00000
27 0.8159 0.00000
28 0.1385 0.00000
29 -0.0063 0.00000
30 0.1020 0.00000
31 0.1114 0.00000
32 -0.0969 0.00000
33 -0.1854 0.00000
34 -0.0081 0.00000
35 -0.0474 0.00000
36 -0.0545 0.00000
37 0.8230 0.00000
38 -0.8262 0.00000
39 0.1170 0.00000
40 -0.0124 0.00000
41 0.1139 0.00000
42 -0.0451 0.00000
43 -0.0944 0.00000
44 -0.0199 0.00000
45 0.0982 0.00000
46 0.0545 0.00000
47 -0.0230 0.00000
48 -0.4809 0.00000
49 0.0762 0.00000
50 -0.0890 0.00000
51 0.1169 0.00000
52 -0.0283 0.00000
53 -0.0184 0.00000
54 0.0124 0.00000
55 0.2516 0.00000
56 -0.0696 0.00000
57 0.0991 0.00000
58 0.0312 0.00000
59 0.2515 0.00000
60 0.0821 0.00000
61 0.0982 0.00000
62 -0.0170 0.00000
63 -0.0238 0.00000
64 -0.0672 0.00000
65 -0.4319 0.00000
66 -0.0395 0.00000
67 0.0876 0.00000
68 -0.0263 0.00000
69 0.0676 0.00000
70 -0.0985 0.00000
71 -0.0180 0.00000
72 -0.8935 0.00000
73 0.0426 0.00000
74 -0.0815 0.00000
75 -0.0767 0.00000
76 0.1020 0.00000
77 -0.0064 0.00000
78 0.0627 0.00000
79 -0.0916 0.00000
80 0.5028 0.00000
81 0.0609 0.00000
82 -0.0365 0.00000
83 0.0158 0.00000
84 -0.0319 0.00000
85 0.0048 0.00000
86 0.0969 0.00000
87 0.2026 0.00000
88 0.1058 0.00000
89 0.0103 0.00000
90 0.0125 0.00000
91 -0.0567 0.00000
92 0.1378 0.00000
93 0.0792 0.00000
94 0.0463 0.00000
95 0.0888 0.00000
96 0.0321 0.00000
97 -0.0531 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 9 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-6.86647 8.05340 -2.63809
8.05257 2.98934 20.49953
-2.63871 20.49939 20.82841
POSITION FORCE-CONSTANT FOR ION 9 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.045976 -0.030226 0.071136
6.91212 12.64202 2.47850 -0.029359 0.032258 0.034242
3.30114 13.37095 6.54526 0.001339 0.007478 0.008920
1.58211 14.48371 12.77615 0.055081 0.008211 -0.051020
5.66537 1.17627 10.96933 0.057956 0.097593 -0.038219
5.21834 4.06796 1.48534 -0.059183 0.025196 0.037777
3.10052 6.07421 7.38022 0.457402 -0.320913 0.161890
7.00621 4.35706 5.61532 -0.165740 0.029439 0.310988
7.95648 3.23705 10.79214 -17.382966 -3.507611 -42.751886
10.46410 4.64492 1.65089 0.255236 0.084725 0.489802
7.14046 7.15171 14.59836 -0.205788 0.309755 0.036983
7.56563 8.55524 5.89892 -0.046037 0.025920 0.198737
7.08709 11.41785 5.56091 0.009715 0.037586 0.037284
7.87589 14.15857 9.20561 -0.018980 0.037927 -0.012732
12.55273 0.37948 6.64386 -0.004964 -0.002664 0.002053
2.68650 0.52679 2.77040 0.011180 0.008911 0.005551
0.46815 11.32224 4.06449 0.006845 0.003049 0.009611
4.82497 10.05974 14.58369 -0.016848 0.011751 0.008305
3.88877 7.78641 10.68470 0.054647 -0.086336 -0.040267
0.24402 8.81852 8.03446 0.049859 -0.021820 0.016210
12.14378 9.39982 0.59570 0.013108 0.001421 -0.000880
9.96516 0.75406 1.54958 0.057045 -0.100334 0.061728
14.38940 14.31921 1.27489 0.051028 -0.004089 0.004645
14.08625 5.15619 4.15751 0.027641 0.021204 0.029950
3.26092 6.85370 0.04397 -0.020616 -0.017409 -0.037650
1.46944 5.54052 10.95839 0.075713 -0.042039 -0.116408
11.87646 7.09844 13.40931 0.070371 0.016670 -0.005878
9.80663 13.22778 12.20053 0.008445 -0.016039 -0.017696
14.26176 12.03870 12.26813 0.111364 -0.031973 -0.014718
13.56389 3.49200 11.05340 0.004720 0.060440 -0.055111
6.94073 1.39539 3.23779 0.063046 0.010440 -0.071671
6.69807 13.76927 2.91821 0.054297 -0.014444 -0.063941
5.73006 14.19730 3.98090 -0.025035 0.008609 0.022480
4.89931 13.43949 4.79360 -0.002282 0.013778 0.004819
4.14177 14.13787 5.74256 -0.003733 -0.022739 -0.000263
3.08834 13.71051 7.86363 -0.010587 -0.009992 -0.021235
1.84945 13.32218 8.40267 0.009046 -0.001093 -0.007153
1.54259 13.57888 9.74126 -0.000299 0.003037 0.008216
2.49606 14.22376 10.52246 -0.007745 -0.007396 -0.018839
2.52949 -0.01532 12.00083 -0.064901 -0.032919 0.041788
4.56728 0.65488 11.07201 -0.179775 -0.090929 0.082786
3.72340 14.60059 9.97406 0.001132 -0.014471 0.001849
4.05908 14.35418 8.65308 -0.002444 0.008469 0.004253
4.22965 0.85440 5.88760 0.006260 0.010466 0.004343
5.07414 1.59449 5.05825 0.008389 -0.044814 0.003798
5.88016 0.90440 4.16291 -0.006039 -0.005924 0.001125
4.04391 1.46060 13.38077 0.012946 0.032013 0.032494
3.08155 2.32560 13.91170 -0.023243 0.006976 -0.020084
3.39216 3.15733 14.98597 0.002360 0.013911 0.005425
5.32635 1.42589 13.94171 0.012802 0.002398 0.012729
5.73010 2.34468 -0.02139 0.023920 -0.018544 0.033310
4.76818 3.21885 0.50108 0.009144 -0.022552 -0.015254
4.36192 4.78614 2.30430 0.048790 -0.051910 -0.066554
4.74635 6.09826 2.58849 0.042364 0.020378 -0.006619
3.95336 6.87997 3.42936 0.030830 -0.000257 0.028325
3.22089 4.22932 2.89355 -0.007602 -0.009437 0.012448
2.42816 5.03247 3.72017 -0.007642 -0.024640 0.021608
2.77735 6.36095 3.98043 0.005825 -0.009193 0.040248
4.18722 5.48975 7.34636 -0.581603 0.468689 -0.981918
6.16769 4.66812 6.44669 0.337216 -0.112856 -0.501797
6.18888 4.44474 7.91424 -0.989303 0.372180 0.512382
7.18922 3.89859 8.69198 4.456590 -2.621518 4.651942
6.93271 3.79430 10.06494 6.405314 -2.776801 11.467464
8.27940 3.64007 12.06486 3.293374 7.258773 19.957785
9.16911 2.78014 12.73449 2.610268 0.015864 4.846581
9.65997 3.11174 13.99701 0.103142 -0.549988 -0.890245
9.20100 4.28941 14.57782 0.104295 0.634563 1.090517
9.59567 4.97547 0.85859 -0.181494 -0.723280 -1.163013
7.91384 6.23031 14.83245 0.354632 -0.462661 -0.101785
8.29243 5.11441 13.92044 -0.232480 0.397032 -0.204417
7.83424 4.84145 12.64225 0.541149 1.807622 3.252050
5.68755 4.15554 10.61083 0.559868 -0.379098 -0.921753
4.69421 4.71898 9.80326 -0.350327 -0.079521 0.035042
4.97468 4.88772 8.45116 0.861677 -0.417286 0.442641
8.50706 6.78048 2.23805 0.031550 -0.186713 -0.323887
8.71780 6.08333 3.43724 -0.012927 0.007811 0.048723
8.48207 6.70954 4.65263 -0.031492 0.044722 -0.017197
8.03896 8.10350 2.27579 0.006721 0.005972 0.048297
7.76342 8.71700 3.50377 0.002545 -0.011157 0.056667
7.98211 8.00951 4.68533 0.041733 -0.010460 -0.135742
8.48382 8.75262 6.90546 -0.039723 0.009277 -0.084676
7.97079 8.86115 8.20508 0.029323 -0.010765 0.006141
8.83820 9.11272 9.26833 -0.001158 0.001382 0.027956
9.85753 8.89302 6.67462 0.026191 0.003455 0.000757
10.71366 9.14193 7.75034 -0.013147 -0.002165 -0.008700
10.21227 9.25451 9.04918 0.002267 0.002965 0.011176
7.67737 12.20295 6.28514 0.010567 -0.028778 -0.038509
8.06017 13.58301 8.14076 0.012860 -0.039283 -0.037329
9.22149 13.69194 7.21567 -0.010110 -0.005763 0.002866
10.38020 14.42573 7.36775 -0.001889 0.007673 -0.002130
11.34088 14.32653 6.35053 0.012144 0.002647 -0.007022
13.70055 0.20899 5.88957 0.004680 0.000039 -0.005534
14.41266 1.38070 5.59799 0.000017 0.003414 0.004981
0.50689 1.37485 4.87741 0.000686 -0.005054 0.003709
0.89014 0.13834 4.37228 -0.000081 0.000659 -0.000498
1.85046 14.46794 3.30568 -0.016188 -0.019341 -0.006637
0.77016 12.50477 3.97863 -0.007153 -0.007225 -0.008477
0.15316 13.65735 4.68623 -0.000686 0.001651 0.000222
14.07981 13.63040 5.41563 0.000692 0.001097 0.002063
11.08902 13.57298 5.18823 0.001775 -0.003012 0.002687
9.90671 12.83559 5.05902 0.003666 -0.004631 -0.006699
8.98540 12.88315 6.09810 -0.002829 -0.003016 0.001096
2.53959 12.30345 2.22215 0.000863 0.001320 -0.002964
2.76837 12.82412 0.94389 0.001208 0.000823 -0.002987
3.56150 12.12014 0.04317 -0.005876 0.004338 0.005668
3.06214 11.05144 2.57489 0.004231 0.000825 -0.006410
3.84682 10.34344 1.66831 -0.003499 -0.005249 0.008190
4.12117 10.89201 0.41539 0.024562 -0.017622 -0.026517
5.56852 10.75286 13.63444 0.000380 -0.004964 0.003468
5.59821 10.24674 12.33514 -0.007512 0.002971 -0.006056
6.27419 10.96686 11.34448 -0.007439 0.003232 0.003054
6.27762 11.90970 13.97679 -0.005311 -0.008219 -0.013514
6.94292 12.61267 12.97587 0.006932 0.018063 0.005351
6.92543 12.16247 11.65160 -0.008225 -0.003647 -0.004661
2.82875 8.29661 10.33235 -0.073287 0.074936 0.052856
1.00545 8.81435 8.99186 -0.126750 0.078213 -0.010011
0.87473 9.57527 10.27686 0.010698 -0.015937 -0.024713
-0.09717 10.47686 10.67909 0.000828 -0.007071 -0.015810
0.08321 11.03714 11.94725 -0.050699 0.054346 0.011667
11.81085 10.60756 0.81083 0.009092 0.004560 -0.003093
10.42125 10.98336 0.99240 -0.009910 -0.019003 -0.003433
10.01553 12.29487 1.14956 0.014869 0.010806 0.002852
11.00547 13.29140 1.18374 0.012829 -0.030626 -0.007125
10.96967 0.03771 1.47311 -0.110266 0.103304 -0.008077
13.17063 14.19057 1.27849 -0.071679 0.034498 -0.001570
12.37050 12.95575 1.07228 -0.007071 0.008484 -0.001834
12.80289 11.66590 0.87605 -0.002683 -0.008807 0.000478
1.14977 10.72694 12.78773 0.011737 -0.009564 -0.008223
2.11444 9.80681 12.35906 0.012689 0.002838 0.011415
1.96471 9.25383 11.09174 0.026780 -0.024200 -0.023621
12.65326 1.80622 2.13596 0.003164 0.001779 0.000069
11.92242 2.32507 3.21704 0.013859 0.003887 -0.008225
12.35149 3.48152 3.86024 0.014759 -0.008476 -0.006327
13.78462 2.48652 1.66817 -0.000929 -0.002273 0.009605
14.21258 3.64397 2.31597 -0.005671 -0.009164 0.009540
13.51432 4.12208 3.42627 -0.023939 -0.037662 -0.025102
13.50946 6.42405 4.17306 -0.011905 0.015265 -0.007983
14.15713 7.37183 4.97322 -0.002744 0.000376 -0.003286
13.68610 8.68316 4.99563 -0.001059 0.008462 0.003921
12.37927 6.76056 3.42820 0.007182 -0.010397 0.001562
11.91624 8.07973 3.46959 0.000729 -0.002354 -0.002270
12.57043 9.04474 4.23638 0.008043 -0.000227 0.007883
2.34538 6.46776 14.23056 -0.029848 0.035387 0.112687
1.48648 5.87785 12.13822 -0.037425 0.056235 0.173499
0.34626 6.23312 13.03324 0.017529 -0.010954 -0.036348
14.03503 6.35318 12.63878 0.003922 -0.006433 -0.003389
13.22458 6.80352 13.68480 -0.102689 0.028618 -0.019277
11.58158 8.39329 13.09957 0.013589 -0.031121 0.009213
10.22089 8.73474 12.99915 -0.045937 -0.024106 0.003392
9.83325 10.04746 12.72480 0.018982 -0.012026 0.000483
10.82037 11.00515 12.49955 0.007829 0.027179 -0.008837
10.72419 12.44145 12.28699 -0.035176 -0.013390 0.006638
12.95419 11.85347 12.33929 -0.114230 -0.021008 0.014195
12.18712 10.64325 12.56205 0.019748 0.030472 -0.006173
12.59181 9.35428 12.87324 0.003750 -0.006720 0.000236
13.78425 7.08179 -0.03977 0.008911 0.001094 0.007907
0.11272 6.97309 0.32893 -0.002290 -0.000241 -0.005936
0.85837 6.52483 14.30418 0.032632 -0.005833 -0.004013
12.49985 14.25050 11.88808 0.001090 0.005549 -0.007785
11.90637 0.20260 10.89610 0.012854 0.007368 -0.005353
12.21772 1.51578 10.56583 0.031495 -0.011240 0.015736
13.54070 0.25004 12.69649 -0.003273 0.004490 -0.011847
13.84027 1.56722 12.37613 0.000504 0.000726 -0.025354
13.18604 2.20295 11.31038 -0.030803 -0.059505 0.014874
12.99325 4.16509 9.96157 0.022025 -0.040613 0.057029
13.76992 4.33156 8.81709 -0.017445 0.015425 -0.003741
13.24817 5.06478 7.74887 0.007829 0.003530 -0.002418
11.71902 4.72503 10.07098 -0.040369 -0.012488 0.015451
11.21029 5.45849 8.99476 0.029196 -0.035454 -0.016650
11.97062 5.62471 7.83358 -0.009606 0.011087 -0.032026
7.40491 0.25079 2.56876 -0.049921 -0.001249 0.051806
3.74150 0.68340 12.22432 0.069035 0.015764 -0.068456
4.93806 5.29270 6.18987 -0.056133 -0.055729 0.574090
8.71178 6.09204 1.00750 -0.194785 0.596962 0.406372
7.19766 12.67306 7.52703 -0.007368 0.015324 0.027253
1.77398 13.05396 3.15375 0.002534 0.012309 0.004363
2.19321 8.09301 9.11103 0.093516 -0.099806 -0.064704
12.30368 0.54365 1.58527 0.040135 -0.014017 0.007451
2.62996 6.02880 12.92544 0.013154 -0.038873 -0.096145
12.14735 12.90559 12.18585 0.030352 0.013642 -0.008585
4.86019 12.35332 4.72842 0.000527 -0.002123 -0.003402
1.13250 12.83212 7.74347 -0.000135 0.001116 -0.002850
0.57038 13.31026 10.15313 0.000222 0.002560 0.000866
5.09487 -0.01510 8.31758 0.002204 -0.020195 -0.003902
3.57998 1.35851 6.60310 -0.017990 -0.015664 -0.004689
5.10068 2.68095 5.10130 -0.015383 -0.012485 -0.032085
2.72285 3.91092 0.36041 -0.008209 -0.001128 -0.007685
2.08404 2.35968 13.47442 -0.009592 -0.001912 0.005685
6.07944 0.75522 13.53267 0.017464 0.007657 0.010139
6.72918 2.34649 0.41405 0.018098 0.027723 -0.041935
4.25784 7.90367 3.65190 0.003801 0.005656 -0.011999
5.64719 6.50148 2.12867 0.012342 0.000517 -0.012878
2.95976 3.18537 2.70970 -0.005574 -0.000195 -0.005202
1.52270 4.62496 4.17014 -0.014535 0.000445 -0.011341
2.15269 6.97584 4.62705 -0.020521 0.010853 -0.013949
8.25551 0.28734 1.98320 0.045637 0.017924 -0.039973
8.13926 3.56649 8.27408 0.095239 0.053839 -0.306988
9.46187 1.85509 12.23692 -0.201577 0.086193 -0.063366
10.34901 2.45671 14.52929 0.038452 0.048266 0.064824
7.16085 5.52639 12.13056 0.082592 -0.112618 0.024560
5.49570 3.96558 11.66608 0.096224 0.080572 0.010741
3.72219 5.00149 10.21158 -0.042216 0.032859 0.015590
8.63381 6.16078 5.57990 0.033491 0.022352 0.016288
9.02101 5.04087 3.42646 0.022211 0.007171 -0.053237
7.84003 8.63836 1.35011 0.001093 -0.024880 -0.016836
7.37174 9.73422 3.54705 0.000539 -0.000501 0.005101
8.43259 9.19370 10.27763 0.007774 -0.002098 0.002178
6.89787 8.73831 8.36307 -0.007712 0.020007 0.001311
10.25872 8.80031 5.66577 -0.008128 -0.004407 -0.003893
11.78514 9.23388 7.56028 0.001030 0.000827 -0.003226
10.88532 9.43616 9.88795 -0.007029 -0.000930 0.002136
4.64877 5.64588 5.27345 -0.049043 0.051519 -0.155584
10.62636 0.37756 8.29535 0.013558 -0.009798 0.008767
14.03329 2.32655 5.98311 -0.003888 -0.000319 -0.007864
1.03854 2.28638 4.60646 -0.006821 -0.000296 -0.009131
13.56774 12.70820 5.68768 -0.000330 -0.001207 -0.003296
11.81855 13.55399 4.38142 -0.002551 0.001161 -0.004383
9.72032 12.24179 4.16304 0.001962 -0.001318 -0.003275
3.67200 12.46162 14.08477 0.004177 -0.001750 0.000353
2.33415 13.77784 0.65058 -0.002476 -0.000885 0.000995
2.85322 10.63172 3.55751 -0.001880 0.000147 -0.001203
4.26262 9.36874 1.91797 0.007673 0.003199 -0.006622
6.28170 10.58305 10.32209 0.004173 -0.001598 -0.005094
5.09212 9.31040 12.09925 0.013567 0.003334 0.012244
6.37062 12.33586 -0.01487 0.004514 -0.002260 -0.004731
7.49950 13.51455 13.22862 0.005973 0.002014 -0.004407
7.42767 12.74449 10.88105 0.006153 -0.003628 0.007277
6.32610 12.35425 7.93937 0.006103 -0.005632 0.003064
14.09941 10.70405 9.93707 -0.001102 -0.001913 0.004308
9.69430 10.17071 0.99738 0.000463 -0.006251 -0.001469
8.95790 12.53447 1.28500 0.006579 -0.000061 -0.006770
13.86131 11.40731 0.81621 0.000955 -0.001198 -0.001860
1.23233 11.21786 13.75728 -0.001150 -0.002792 -0.000365
2.95460 9.54994 13.00470 0.003939 0.000849 0.001318
11.79829 3.87515 4.71360 -0.000433 0.006165 -0.010070
11.02209 1.81923 3.56058 -0.001571 0.005660 -0.014678
14.34810 2.09183 0.82552 -0.007682 0.003558 -0.002552
0.07040 4.21031 2.08127 -0.003542 0.001785 -0.005783
14.21254 9.42091 5.59919 -0.000837 0.003451 -0.002356
-0.01132 7.12463 5.66532 -0.000314 0.000775 -0.001148
11.86196 6.01477 2.82423 -0.036293 -0.022544 -0.032356
11.04183 8.34732 2.87706 -0.001396 -0.010099 -0.001894
12.21940 10.07763 4.23454 0.001829 0.001398 -0.001835
2.50486 7.36566 8.43984 -0.108696 0.176558 0.133125
13.63405 6.19054 11.63898 -0.004996 -0.000139 0.008063
9.47047 7.96753 13.18466 -0.005671 -0.025289 0.008228
8.77757 10.32005 12.69877 0.003632 -0.006904 0.004206
13.63994 9.08419 12.96413 -0.000461 0.000327 0.002584
13.09780 7.43104 0.72829 -0.008960 -0.008648 -0.005533
0.51208 7.18301 1.32213 -0.001239 0.000550 -0.003003
11.71525 2.00915 9.73547 0.006692 -0.003567 0.005568
11.07275 14.34952 10.27307 -0.001374 -0.000417 0.010045
14.00163 14.44519 13.44824 -0.007462 0.001837 0.001889
14.59555 2.11545 12.93824 -0.008466 0.003513 0.004674
13.84873 5.21437 6.85150 -0.009949 0.003338 -0.010302
14.77693 3.91491 8.78749 -0.006364 -0.007285 0.001203
11.14427 4.59156 10.98905 0.004480 -0.007839 0.048024
10.22398 5.91877 9.07192 0.004615 0.037705 0.009872
11.57888 6.21367 7.00378 0.006472 0.001639 -0.007402
3.57138 6.03858 12.54076 -0.009613 0.033112 0.050210
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 9 DIRECTION 3 : -1.651 -0.164 -3.179
rigid augmentation : 0.000 0.000 -0.650
ionic contribution : 0.000 0.000 6.000
Berry contribution : -1.651 -0.164 -8.529
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 28/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 31( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788736E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788802E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12100691
-V(xc)+E(xc) XCENC = 0.14296008
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27075856
---------------------------------------------------
free energy TOTEN = -0.24880539 eV
energy without entropy = -0.24880539
----------------------------------------- Iteration 31( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788736E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788802E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17612E+01 rms(broyden)= 0.17397E+01
rms(prec ) = 0.18731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12100691
-V(xc)+E(xc) XCENC = 0.14296008
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24764902
---------------------------------------------------
free energy TOTEN = -0.22569585 eV
energy without entropy = -0.22569585
----------------------------------------- Iteration 31( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483165; 870.000000 electrons
Band energy:-0.788750E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483266; 870.000000 electrons
Band energy:-0.788788E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.84397E+00 rms(broyden)= 0.84158E+00
rms(prec ) = 0.90595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
1.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13028992
-V(xc)+E(xc) XCENC = 0.15352340
PAW double counting = 0.02058411 -0.02059851
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23929397
---------------------------------------------------
free energy TOTEN = -0.21607489 eV
energy without entropy = -0.21607489
----------------------------------------- Iteration 31( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483084; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483347; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.42885E+00 rms(broyden)= 0.42856E+00
rms(prec ) = 0.45098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
0.7651 2.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13778617
-V(xc)+E(xc) XCENC = 0.16103430
PAW double counting = 0.06804428 -0.06806715
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23283242
---------------------------------------------------
free energy TOTEN = -0.20960716 eV
energy without entropy = -0.20960716
----------------------------------------- Iteration 31( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483020; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483411; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12437E+00 rms(broyden)= 0.12424E+00
rms(prec ) = 0.13516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.3361 1.4378 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14071011
-V(xc)+E(xc) XCENC = 0.16469528
PAW double counting = 0.11606149 -0.11609769
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23057560
---------------------------------------------------
free energy TOTEN = -0.20662664 eV
energy without entropy = -0.20662664
----------------------------------------- Iteration 31( 6) ---------------------------------------
BZINTS: Fermi energy: -0.482969; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483463; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37512E-01 rms(broyden)= 0.37450E-01
rms(prec ) = 0.45293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.4238 1.6307 0.8269 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14035489
-V(xc)+E(xc) XCENC = 0.16442805
PAW double counting = 0.13596373 -0.13600487
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23086826
---------------------------------------------------
free energy TOTEN = -0.20683624 eV
energy without entropy = -0.20683624
----------------------------------------- Iteration 31( 7) ---------------------------------------
BZINTS: Fermi energy: -0.482950; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483481; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14911E-01 rms(broyden)= 0.14890E-01
rms(prec ) = 0.20110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.5417 1.9010 1.3272 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14027834
-V(xc)+E(xc) XCENC = 0.16424791
PAW double counting = 0.13949110 -0.13953247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23090282
---------------------------------------------------
free energy TOTEN = -0.20697462 eV
energy without entropy = -0.20697462
----------------------------------------- Iteration 31( 8) ---------------------------------------
BZINTS: Fermi energy: -0.482922; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483509; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.79214E-02 rms(broyden)= 0.79142E-02
rms(prec ) = 0.11549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.5115 2.0364 1.4127 1.2353 0.7837 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14022056
-V(xc)+E(xc) XCENC = 0.16413976
PAW double counting = 0.14093419 -0.14097582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23094002
---------------------------------------------------
free energy TOTEN = -0.20706245 eV
energy without entropy = -0.20706245
----------------------------------------- Iteration 31( 9) ---------------------------------------
BZINTS: Fermi energy: -0.482918; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483513; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.46882E-02 rms(broyden)= 0.46791E-02
rms(prec ) = 0.75592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
2.5680 2.3321 1.6215 1.2679 0.7944 0.7944 0.7142
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14021078
-V(xc)+E(xc) XCENC = 0.16412260
PAW double counting = 0.14087205 -0.14091373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23094756
---------------------------------------------------
free energy TOTEN = -0.20707742 eV
energy without entropy = -0.20707742
----------------------------------------- Iteration 31( 10) ---------------------------------------
BZINTS: Fermi energy: -0.482894; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483537; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.29360E-02 rms(broyden)= 0.29239E-02
rms(prec ) = 0.45853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
3.0639 2.4503 1.7127 1.1530 1.1530 0.8014 0.8014 0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14022526
-V(xc)+E(xc) XCENC = 0.16412205
PAW double counting = 0.14093155 -0.14097320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23093252
---------------------------------------------------
free energy TOTEN = -0.20707738 eV
energy without entropy = -0.20707738
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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567 -0.0179 0.00000
568 -0.0221 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 10 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
-37.48873 17.35018-29.68571
17.34975 -9.23304 11.52675
-29.68558 11.52694-29.64270
POSITION FORCE-CONSTANT FOR ION 10 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.017559 -0.002700 0.000984
6.91212 12.64202 2.47850 -0.000572 -0.015978 -0.005555
3.30114 13.37095 6.54526 0.002215 0.000190 0.006023
1.58211 14.48371 12.77615 0.022191 0.003357 -0.013354
5.66537 1.17627 10.96933 0.025424 0.015703 -0.000597
5.21834 4.06796 1.48534 0.024961 0.011487 -0.006757
3.10052 6.07421 7.38022 0.052697 -0.029099 0.007229
7.00621 4.35706 5.61532 0.005741 0.011799 0.007163
7.95648 3.23705 10.79214 0.080148 0.018837 0.251255
10.46410 4.64492 1.65089 -39.576846 15.064843 -32.344351
7.14046 7.15171 14.59836 0.520558 -0.237358 0.535151
7.56563 8.55524 5.89892 -0.004831 -0.039079 -0.178089
7.08709 11.41785 5.56091 -0.010822 -0.018724 -0.003224
7.87589 14.15857 9.20561 -0.010513 0.000085 0.009345
12.55273 0.37948 6.64386 -0.031160 -0.018675 0.005367
2.68650 0.52679 2.77040 0.013610 -0.000609 -0.005308
0.46815 11.32224 4.06449 0.013101 0.008457 -0.004137
4.82497 10.05974 14.58369 0.020876 -0.022037 -0.021783
3.88877 7.78641 10.68470 0.033869 -0.015330 0.007834
0.24402 8.81852 8.03446 0.020578 -0.002574 0.021180
12.14378 9.39982 0.59570 -0.011030 0.028957 -0.028858
9.96516 0.75406 1.54958 -0.030334 -0.036460 -0.009100
14.38940 14.31921 1.27489 0.025147 -0.025568 -0.005609
14.08625 5.15619 4.15751 0.034478 0.023382 0.024733
3.26092 6.85370 0.04397 0.054775 0.006265 0.013639
1.46944 5.54052 10.95839 0.023811 -0.006632 -0.016046
11.87646 7.09844 13.40931 -0.020731 0.059682 -0.037192
9.80663 13.22778 12.20053 -0.049524 0.033293 -0.005739
14.26176 12.03870 12.26813 0.043227 -0.010684 -0.002826
13.56389 3.49200 11.05340 -0.002946 0.001325 -0.005094
6.94073 1.39539 3.23779 0.009973 0.000117 -0.002112
6.69807 13.76927 2.91821 0.003004 0.029751 0.004642
5.73006 14.19730 3.98090 0.000720 -0.001629 0.000156
4.89931 13.43949 4.79360 -0.000841 -0.000012 0.001257
4.14177 14.13787 5.74256 -0.002033 -0.000289 0.001646
3.08834 13.71051 7.86363 -0.000272 -0.003254 -0.007849
1.84945 13.32218 8.40267 -0.000824 -0.003230 0.001532
1.54259 13.57888 9.74126 -0.001384 -0.003385 -0.001231
2.49606 14.22376 10.52246 0.002010 -0.000320 0.001839
2.52949 -0.01532 12.00083 -0.038071 -0.017159 0.003854
4.56728 0.65488 11.07201 -0.039773 -0.020347 0.005996
3.72340 14.60059 9.97406 0.003167 0.000245 0.003591
4.05908 14.35418 8.65308 0.002665 -0.000522 -0.000984
4.22965 0.85440 5.88760 -0.001403 -0.002371 0.003459
5.07414 1.59449 5.05825 0.001901 -0.006870 -0.001142
5.88016 0.90440 4.16291 -0.001503 -0.002194 0.004336
4.04391 1.46060 13.38077 -0.000683 -0.003490 -0.004880
3.08155 2.32560 13.91170 -0.001908 -0.001202 -0.000399
3.39216 3.15733 14.98597 -0.000372 0.004660 0.004394
5.32635 1.42589 13.94171 -0.001450 -0.003104 -0.008124
5.73010 2.34468 -0.02139 0.005206 0.008564 -0.001358
4.76818 3.21885 0.50108 -0.014451 -0.018391 -0.018877
4.36192 4.78614 2.30430 -0.017378 0.005134 0.015630
4.74635 6.09826 2.58849 -0.016385 -0.016263 0.004201
3.95336 6.87997 3.42936 0.002281 0.005821 0.003902
3.22089 4.22932 2.89355 0.007189 0.005001 0.000648
2.42816 5.03247 3.72017 -0.001624 -0.007376 0.005338
2.77735 6.36095 3.98043 0.006738 0.000214 0.002957
4.18722 5.48975 7.34636 -0.075367 0.037667 -0.039987
6.16769 4.66812 6.44669 -0.013369 0.001951 -0.025903
6.18888 4.44474 7.91424 -0.006608 0.001244 0.011626
7.18922 3.89859 8.69198 0.020355 -0.011190 0.020260
6.93271 3.79430 10.06494 -0.103548 0.063417 -0.095553
8.27940 3.64007 12.06486 -0.064535 -0.117944 -0.261522
9.16911 2.78014 12.73449 0.103898 0.086306 0.153835
9.65997 3.11174 13.99701 0.135678 -0.378829 -0.286077
9.20100 4.28941 14.57782 0.738018 -0.103238 3.294555
9.59567 4.97547 0.85859 34.785227 -10.304858 26.990675
7.91384 6.23031 14.83245 -0.839930 -0.572078 -1.623174
8.29243 5.11441 13.92044 -0.425693 0.335239 0.098761
7.83424 4.84145 12.64225 0.073850 0.100434 0.118040
5.68755 4.15554 10.61083 0.045867 -0.006950 0.010936
4.69421 4.71898 9.80326 -0.016609 0.014073 -0.019985
4.97468 4.88772 8.45116 0.027772 -0.023298 0.039236
8.50706 6.78048 2.23805 -0.058469 0.449273 0.699444
8.71780 6.08333 3.43724 0.073389 0.052492 -0.279014
8.48207 6.70954 4.65263 0.057727 -0.091319 -0.059240
8.03896 8.10350 2.27579 -0.017289 -0.119852 -0.127026
7.76342 8.71700 3.50377 -0.006318 0.002419 0.006772
7.98211 8.00951 4.68533 -0.051157 0.064542 0.063790
8.48382 8.75262 6.90546 0.076174 0.002386 0.095212
7.97079 8.86115 8.20508 -0.013154 -0.008329 -0.019930
8.83820 9.11272 9.26833 0.007756 -0.000817 0.000363
9.85753 8.89302 6.67462 -0.031524 -0.005386 -0.014542
10.71366 9.14193 7.75034 0.007313 -0.000513 0.009158
10.21227 9.25451 9.04918 -0.007436 -0.003424 -0.008702
7.67737 12.20295 6.28514 0.032617 0.027045 0.005271
8.06017 13.58301 8.14076 0.020710 -0.001352 -0.019613
9.22149 13.69194 7.21567 -0.003341 0.001938 0.007639
10.38020 14.42573 7.36775 -0.008997 -0.001888 0.002885
11.34088 14.32653 6.35053 0.029129 0.017621 -0.005242
13.70055 0.20899 5.88957 0.020075 -0.000188 -0.018585
14.41266 1.38070 5.59799 -0.000829 0.005500 0.004265
0.50689 1.37485 4.87741 0.000461 0.003775 0.003068
0.89014 0.13834 4.37228 0.000159 -0.004649 -0.001801
1.85046 14.46794 3.30568 -0.022149 0.005858 0.006044
0.77016 12.50477 3.97863 -0.030325 -0.018854 0.018261
0.15316 13.65735 4.68623 0.005521 -0.005389 -0.007598
14.07981 13.63040 5.41563 -0.008428 0.000068 0.004497
11.08902 13.57298 5.18823 -0.003710 -0.007589 -0.005614
9.90671 12.83559 5.05902 0.006903 0.001880 -0.000232
8.98540 12.88315 6.09810 -0.014210 -0.006770 0.000571
2.53959 12.30345 2.22215 -0.009307 0.007007 0.009645
2.76837 12.82412 0.94389 0.000655 -0.001696 0.000988
3.56150 12.12014 0.04317 0.007039 -0.010327 -0.002505
3.06214 11.05144 2.57489 -0.002108 0.001597 0.003391
3.84682 10.34344 1.66831 0.005116 0.008478 -0.012709
4.12117 10.89201 0.41539 -0.029201 0.019375 0.029756
5.56852 10.75286 13.63444 0.002474 0.005841 0.000654
5.59821 10.24674 12.33514 0.006492 -0.002805 0.000460
6.27419 10.96686 11.34448 0.004569 0.001452 -0.003975
6.27762 11.90970 13.97679 0.002187 0.002287 -0.000864
6.94292 12.61267 12.97587 -0.001981 -0.002303 -0.000019
6.92543 12.16247 11.65160 -0.003318 -0.001283 -0.003442
2.82875 8.29661 10.33235 -0.046002 0.017467 -0.013703
1.00545 8.81435 8.99186 -0.042708 0.014967 -0.019283
0.87473 9.57527 10.27686 -0.000340 -0.001671 -0.001736
-0.09717 10.47686 10.67909 0.002749 -0.006160 -0.001568
0.08321 11.03714 11.94725 -0.018766 0.017142 0.001361
11.81085 10.60756 0.81083 0.011575 -0.020739 -0.002743
10.42125 10.98336 0.99240 0.002123 -0.001968 -0.000781
10.01553 12.29487 1.14956 0.004613 0.011081 0.003317
11.00547 13.29140 1.18374 -0.005870 -0.065761 -0.010241
10.96967 0.03771 1.47311 0.062752 0.113877 0.004785
13.17063 14.19057 1.27849 -0.053555 0.067211 0.017267
12.37050 12.95575 1.07228 0.000438 -0.028100 -0.011145
12.80289 11.66590 0.87605 -0.007933 0.012250 -0.002495
1.14977 10.72694 12.78773 0.004888 -0.002982 0.000795
2.11444 9.80681 12.35906 -0.002351 0.001280 -0.001663
1.96471 9.25383 11.09174 0.006807 -0.006324 -0.003056
12.65326 1.80622 2.13596 0.057000 0.110138 0.052069
11.92242 2.32507 3.21704 0.053030 -0.023640 0.017498
12.35149 3.48152 3.86024 0.091783 -0.062194 0.043305
13.78462 2.48652 1.66817 -0.023330 -0.019891 0.028074
14.21258 3.64397 2.31597 -0.030371 -0.023344 0.027942
13.51432 4.12208 3.42627 -0.045944 -0.071918 -0.015640
13.50946 6.42405 4.17306 -0.022641 0.140258 0.025917
14.15713 7.37183 4.97322 0.034613 -0.025239 0.019182
13.68610 8.68316 4.99563 -0.001849 0.017435 0.008895
12.37927 6.76056 3.42820 0.090904 -0.032373 0.061230
11.91624 8.07973 3.46959 0.078127 -0.040385 0.063512
12.57043 9.04474 4.23638 -0.007861 0.041342 0.017441
2.34538 6.46776 14.23056 -0.089551 -0.005250 -0.021515
1.48648 5.87785 12.13822 -0.070624 0.014159 0.022942
0.34626 6.23312 13.03324 0.023726 -0.007635 -0.020579
14.03503 6.35318 12.63878 -0.013247 0.000199 0.002654
13.22458 6.80352 13.68480 0.017199 -0.013276 0.033983
11.58158 8.39329 13.09957 0.049814 -0.096871 0.037426
10.22089 8.73474 12.99915 -0.013949 0.040177 -0.007133
9.83325 10.04746 12.72480 -0.001236 -0.018492 0.006454
10.82037 11.00515 12.49955 -0.013682 0.041419 -0.012065
10.72419 12.44145 12.28699 0.053801 -0.041018 0.006563
12.95419 11.85347 12.33929 -0.019136 -0.034872 0.012734
12.18712 10.64325 12.56205 0.026210 0.013177 0.000747
12.59181 9.35428 12.87324 -0.001577 0.020041 0.004771
13.78425 7.08179 -0.03977 -0.018229 0.023950 0.015823
0.11272 6.97309 0.32893 -0.007414 0.005889 -0.009874
0.85837 6.52483 14.30418 0.020579 -0.004944 0.003796
12.49985 14.25050 11.88808 -0.003338 -0.007446 0.000909
11.90637 0.20260 10.89610 -0.002350 -0.006996 0.002981
12.21772 1.51578 10.56583 -0.005385 0.003313 0.001669
13.54070 0.25004 12.69649 0.002045 0.001788 -0.002605
13.84027 1.56722 12.37613 0.005541 -0.002323 -0.002662
13.18604 2.20295 11.31038 0.005181 0.002669 0.006281
12.99325 4.16509 9.96157 0.008359 -0.010509 0.013082
13.76992 4.33156 8.81709 -0.012137 0.006749 0.000322
13.24817 5.06478 7.74887 0.008638 0.001542 -0.006937
11.71902 4.72503 10.07098 -0.001906 -0.003021 -0.005696
11.21029 5.45849 8.99476 0.008531 -0.006162 -0.002399
11.97062 5.62471 7.83358 -0.004838 0.003793 0.000067
7.40491 0.25079 2.56876 -0.010742 -0.006641 -0.002046
3.74150 0.68340 12.22432 0.027613 0.007721 -0.003644
4.93806 5.29270 6.18987 0.021963 -0.009106 0.026202
8.71178 6.09204 1.00750 4.201220 -4.078744 3.035679
7.19766 12.67306 7.52703 -0.014945 -0.008647 0.005529
1.77398 13.05396 3.15375 0.020869 -0.000004 -0.016450
2.19321 8.09301 9.11103 0.033411 -0.015337 0.009957
12.30368 0.54365 1.58527 -0.027399 -0.080031 -0.011981
2.62996 6.02880 12.92544 0.043852 -0.007644 0.006269
12.14735 12.90559 12.18585 -0.039131 -0.005824 -0.004526
4.86019 12.35332 4.72842 -0.002224 0.000315 -0.000312
1.13250 12.83212 7.74347 -0.000995 -0.000121 -0.001236
0.57038 13.31026 10.15313 -0.000104 -0.000737 -0.000202
5.09487 -0.01510 8.31758 -0.000592 -0.002790 -0.001719
3.57998 1.35851 6.60310 -0.003255 -0.002684 -0.002254
5.10068 2.68095 5.10130 -0.002613 -0.003757 -0.002623
2.72285 3.91092 0.36041 -0.004669 -0.003244 -0.000536
2.08404 2.35968 13.47442 -0.000815 -0.000042 0.003234
6.07944 0.75522 13.53267 -0.001369 -0.006107 0.001146
6.72918 2.34649 0.41405 0.001976 -0.009476 0.011080
4.25784 7.90367 3.65190 -0.005210 0.002689 -0.000498
5.64719 6.50148 2.12867 -0.011295 0.000044 0.009660
2.95976 3.18537 2.70970 -0.004351 -0.000697 -0.000932
1.52270 4.62496 4.17014 -0.009092 0.004321 -0.008281
2.15269 6.97584 4.62705 -0.007070 -0.000968 -0.004762
8.25551 0.28734 1.98320 0.031871 0.004065 -0.006498
8.13926 3.56649 8.27408 0.001640 -0.002788 -0.004340
9.46187 1.85509 12.23692 0.008258 0.003707 0.015061
10.34901 2.45671 14.52929 -0.063363 0.092468 0.053071
7.16085 5.52639 12.13056 0.033336 0.020418 -0.012480
5.49570 3.96558 11.66608 -0.013364 -0.013563 0.004997
3.72219 5.00149 10.21158 -0.006641 0.002270 0.003663
8.63381 6.16078 5.57990 0.009629 -0.003812 -0.017427
9.02101 5.04087 3.42646 0.200105 -0.197369 -0.242623
7.84003 8.63836 1.35011 0.015027 0.046369 0.024417
7.37174 9.73422 3.54705 0.011365 -0.001457 -0.009113
8.43259 9.19370 10.27763 0.000100 0.003358 -0.000644
6.89787 8.73831 8.36307 -0.002355 0.002006 0.001702
10.25872 8.80031 5.66577 0.022738 0.002164 -0.007155
11.78514 9.23388 7.56028 -0.003160 -0.003650 -0.008308
10.88532 9.43616 9.88795 -0.001715 0.000480 -0.001009
4.64877 5.64588 5.27345 -0.012537 -0.000586 -0.010615
10.62636 0.37756 8.29535 0.002016 -0.002054 -0.001623
14.03329 2.32655 5.98311 -0.002516 -0.000095 -0.011916
1.03854 2.28638 4.60646 -0.010426 -0.000996 -0.003483
13.56774 12.70820 5.68768 0.000350 -0.004487 -0.002708
11.81855 13.55399 4.38142 -0.001222 0.002509 0.000390
9.72032 12.24179 4.16304 0.003891 0.001349 -0.000986
3.67200 12.46162 14.08477 -0.001705 -0.001272 -0.001469
2.33415 13.77784 0.65058 -0.003132 -0.001772 0.001583
2.85322 10.63172 3.55751 -0.004547 -0.000608 -0.000866
4.26262 9.36874 1.91797 -0.006983 -0.002407 0.001517
6.28170 10.58305 10.32209 -0.000853 0.000615 0.000040
5.09212 9.31040 12.09925 -0.010591 0.002544 -0.006317
6.37062 12.33586 -0.01487 -0.001211 0.000544 -0.000396
7.49950 13.51455 13.22862 0.002156 -0.005364 0.000038
7.42767 12.74449 10.88105 0.000743 -0.001956 -0.000396
6.32610 12.35425 7.93937 -0.000975 0.001540 -0.001576
14.09941 10.70405 9.93707 0.000514 -0.001463 0.000534
9.69430 10.17071 0.99738 0.006923 0.001126 -0.001937
8.95790 12.53447 1.28500 0.002440 0.003302 -0.000066
13.86131 11.40731 0.81621 -0.001875 -0.002762 0.000599
1.23233 11.21786 13.75728 -0.003283 -0.002395 -0.001004
2.95460 9.54994 13.00470 -0.005223 -0.000631 -0.000703
11.79829 3.87515 4.71360 -0.000039 0.005082 -0.018842
11.02209 1.81923 3.56058 -0.001817 0.007019 -0.005144
14.34810 2.09183 0.82552 -0.004052 0.005336 -0.003176
0.07040 4.21031 2.08127 -0.008277 0.003149 -0.007490
14.21254 9.42091 5.59919 -0.000143 0.003830 -0.001779
-0.01132 7.12463 5.66532 0.009394 0.010581 0.011966
11.86196 6.01477 2.82423 -0.111021 -0.040669 -0.124343
11.04183 8.34732 2.87706 0.005928 -0.004398 -0.015500
12.21940 10.07763 4.23454 0.008551 0.020523 0.006893
2.50486 7.36566 8.43984 -0.014180 0.015000 0.011943
13.63405 6.19054 11.63898 0.002949 -0.002451 0.001338
9.47047 7.96753 13.18466 0.024165 0.003439 -0.015726
8.77757 10.32005 12.69877 0.002086 0.006134 -0.002817
13.63994 9.08419 12.96413 -0.004150 -0.007748 0.002287
13.09780 7.43104 0.72829 -0.008666 -0.049274 0.001014
0.51208 7.18301 1.32213 -0.010294 -0.002907 -0.000156
11.71525 2.00915 9.73547 0.003465 -0.001381 -0.004828
11.07275 14.34952 10.27307 0.001335 -0.003691 -0.001040
14.00163 14.44519 13.44824 -0.003284 0.000820 0.003219
14.59555 2.11545 12.93824 -0.008684 0.001336 0.004642
13.84873 5.21437 6.85150 -0.007055 0.001631 -0.008727
14.77693 3.91491 8.78749 -0.001825 -0.001613 -0.000212
11.14427 4.59156 10.98905 0.012747 0.002325 0.002410
10.22398 5.91877 9.07192 -0.001058 0.002947 -0.001444
11.57888 6.21367 7.00378 0.009418 -0.004246 -0.006239
3.57138 6.03858 12.54076 -0.022114 0.003277 -0.003146
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 10 DIRECTION 1 : -1.236 0.414 -0.440
rigid augmentation : -0.629 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.608 0.414 -0.440
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 29/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 32( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483219; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483212; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11836636
-V(xc)+E(xc) XCENC = 0.14424027
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26333006
---------------------------------------------------
free energy TOTEN = -0.23745615 eV
energy without entropy = -0.23745615
----------------------------------------- Iteration 32( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483219; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483212; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12648E+01 rms(broyden)= 0.12405E+01
rms(prec ) = 0.13317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11836636
-V(xc)+E(xc) XCENC = 0.14424027
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25440171
---------------------------------------------------
free energy TOTEN = -0.22852780 eV
energy without entropy = -0.22852780
----------------------------------------- Iteration 32( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.65126E+00 rms(broyden)= 0.64932E+00
rms(prec ) = 0.69168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
1.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12633139
-V(xc)+E(xc) XCENC = 0.15402366
PAW double counting = 0.00297993 -0.00298377
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24774674
---------------------------------------------------
free energy TOTEN = -0.22005830 eV
energy without entropy = -0.22005830
----------------------------------------- Iteration 32( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483268; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483163; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.23272E+00 rms(broyden)= 0.23247E+00
rms(prec ) = 0.24668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
0.8145 2.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13299879
-V(xc)+E(xc) XCENC = 0.16223396
PAW double counting = 0.01226114 -0.01227044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24247425
---------------------------------------------------
free energy TOTEN = -0.21324838 eV
energy without entropy = -0.21324838
----------------------------------------- Iteration 32( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483262; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483169; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.77269E-01 rms(broyden)= 0.77178E-01
rms(prec ) = 0.83357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
2.3715 1.5408 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13441588
-V(xc)+E(xc) XCENC = 0.16432856
PAW double counting = 0.01747303 -0.01748611
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24146116
---------------------------------------------------
free energy TOTEN = -0.21156156 eV
energy without entropy = -0.21156156
----------------------------------------- Iteration 32( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483313; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483118; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20884E-01 rms(broyden)= 0.20847E-01
rms(prec ) = 0.24775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.4575 1.6721 0.9227 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13415026
-V(xc)+E(xc) XCENC = 0.16415605
PAW double counting = 0.01994973 -0.01996412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24169994
---------------------------------------------------
free energy TOTEN = -0.21170855 eV
energy without entropy = -0.21170855
----------------------------------------- Iteration 32( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483277; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483154; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11119E-01 rms(broyden)= 0.11081E-01
rms(prec ) = 0.14059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5200 1.7927 1.2154 0.7696 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13408828
-V(xc)+E(xc) XCENC = 0.16407405
PAW double counting = 0.02032371 -0.02033819
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24174664
---------------------------------------------------
free energy TOTEN = -0.21177536 eV
energy without entropy = -0.21177536
----------------------------------------- Iteration 32( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483314; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483117; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.56675E-02 rms(broyden)= 0.56399E-02
rms(prec ) = 0.76443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
2.5434 1.9112 1.3589 0.8630 0.8630 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13405663
-V(xc)+E(xc) XCENC = 0.16402489
PAW double counting = 0.02045675 -0.02047125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24176917
---------------------------------------------------
free energy TOTEN = -0.21181540 eV
energy without entropy = -0.21181540
----------------------------------------- Iteration 32( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483124; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26381E-02 rms(broyden)= 0.26333E-02
rms(prec ) = 0.41394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.5494 2.2010 1.5767 1.2191 0.7866 0.7866 0.5166
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13404635
-V(xc)+E(xc) XCENC = 0.16400272
PAW double counting = 0.02048838 -0.02050286
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24177524
---------------------------------------------------
free energy TOTEN = -0.21183336 eV
energy without entropy = -0.21183336
----------------------------------------- Iteration 32( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483314; 870.000000 electrons
Band energy:-0.788774E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483117; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12295E-02 rms(broyden)= 0.12284E-02
rms(prec ) = 0.22202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
3.0529 2.4991 1.7704 1.1921 1.1921 0.7767 0.7767 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13405025
-V(xc)+E(xc) XCENC = 0.16399522
PAW double counting = 0.02049661 -0.02051108
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24176953
---------------------------------------------------
free energy TOTEN = -0.21183903 eV
energy without entropy = -0.21183903
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506 -0.0055 0.00000
507 0.0050 0.00000
508 -0.0132 0.00000
509 0.0084 0.00000
510 -0.0270 0.00000
511 0.1410 0.00000
512 0.0270 0.00000
513 -0.0246 0.00000
514 0.0026 0.00000
515 0.0395 0.00000
516 0.0064 0.00000
517 0.0028 0.00000
518 0.0078 0.00000
519 0.0117 0.00000
520 0.0124 0.00000
521 -0.0125 0.00000
522 0.0020 0.00000
523 0.0419 0.00000
524 0.0098 0.00000
525 0.0183 0.00000
526 0.0005 0.00000
527 0.0571 0.00000
528 0.0640 0.00000
529 0.0830 0.00000
530 -0.0166 0.00000
531 0.0085 0.00000
532 0.0005 0.00000
533 0.0089 0.00000
534 0.0024 0.00000
535 -0.0079 0.00000
536 -0.0191 0.00000
537 0.0115 0.00000
538 -0.0133 0.00000
539 0.0716 0.00000
540 0.0144 0.00000
541 -0.0074 0.00000
542 -0.0172 0.00000
543 0.0197 0.00000
544 -0.0058 0.00000
545 -0.0080 0.00000
546 -0.0096 0.00000
547 0.0251 0.00000
548 0.0228 0.00000
549 -0.0015 0.00000
550 -0.0137 0.00000
551 -0.0138 0.00000
552 0.0039 0.00000
553 0.0195 0.00000
554 0.0065 0.00000
555 0.0085 0.00000
556 0.0010 0.00000
557 0.0043 0.00000
558 -0.0080 0.00000
559 -0.0096 0.00000
560 0.0061 0.00000
561 0.0154 0.00000
562 -0.0057 0.00000
563 -0.0265 0.00000
564 0.0089 0.00000
565 0.0065 0.00000
566 0.0139 0.00000
567 0.0076 0.00000
568 0.0098 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 10 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
17.37771-10.21212 9.68366
-10.21177 7.14101 -5.31029
9.68422 -5.31002 5.91565
POSITION FORCE-CONSTANT FOR ION 10 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.057268 0.059077 -0.019076
6.91212 12.64202 2.47850 -0.002930 0.037269 0.009419
3.30114 13.37095 6.54526 0.005973 0.004774 -0.005948
1.58211 14.48371 12.77615 -0.003422 0.002757 0.001710
5.66537 1.17627 10.96933 0.000237 0.001335 0.001562
5.21834 4.06796 1.48534 -0.005613 -0.033583 -0.016554
3.10052 6.07421 7.38022 0.005122 -0.007790 0.003387
7.00621 4.35706 5.61532 -0.010604 -0.012999 0.009627
7.95648 3.23705 10.79214 0.038152 -0.015694 0.087341
10.46410 4.64492 1.65089 15.071252 -11.066361 10.056164
7.14046 7.15171 14.59836 -0.342382 0.354995 -0.593948
7.56563 8.55524 5.89892 0.004623 0.020232 0.126102
7.08709 11.41785 5.56091 0.006479 0.018143 0.007233
7.87589 14.15857 9.20561 0.002206 0.006895 0.003817
12.55273 0.37948 6.64386 0.010349 0.008759 0.000531
2.68650 0.52679 2.77040 -0.001105 0.007224 -0.000492
0.46815 11.32224 4.06449 -0.001423 0.013378 0.001157
4.82497 10.05974 14.58369 -0.008441 0.014854 0.005936
3.88877 7.78641 10.68470 -0.008019 0.001246 -0.000645
0.24402 8.81852 8.03446 -0.001410 0.001291 0.003307
12.14378 9.39982 0.59570 -0.005348 0.058110 0.003424
9.96516 0.75406 1.54958 -0.058800 0.146120 -0.002848
14.38940 14.31921 1.27489 -0.027311 0.019738 0.003844
14.08625 5.15619 4.15751 -0.005999 -0.132266 -0.048855
3.26092 6.85370 0.04397 -0.017470 -0.005909 -0.006151
1.46944 5.54052 10.95839 -0.003094 -0.005852 -0.008102
11.87646 7.09844 13.40931 0.001534 0.004409 -0.005304
9.80663 13.22778 12.20053 0.009655 0.000263 0.002997
14.26176 12.03870 12.26813 -0.026052 0.009175 0.000774
13.56389 3.49200 11.05340 0.001093 -0.007040 0.006511
6.94073 1.39539 3.23779 -0.026641 -0.083599 0.003544
6.69807 13.76927 2.91821 -0.016656 -0.064296 0.003497
5.73006 14.19730 3.98090 0.000618 -0.001256 -0.000947
4.89931 13.43949 4.79360 0.002726 -0.001809 -0.004339
4.14177 14.13787 5.74256 -0.006610 -0.003334 0.005932
3.08834 13.71051 7.86363 -0.002728 0.001927 0.006731
1.84945 13.32218 8.40267 -0.000466 0.001598 -0.000999
1.54259 13.57888 9.74126 -0.000787 0.001768 0.001281
2.49606 14.22376 10.52246 -0.000920 0.000398 0.000024
2.52949 -0.01532 12.00083 0.003629 0.000159 -0.000292
4.56728 0.65488 11.07201 -0.001835 -0.001354 0.000992
3.72340 14.60059 9.97406 -0.000331 0.000691 0.000946
4.05908 14.35418 8.65308 -0.001462 0.000249 0.000184
4.22965 0.85440 5.88760 0.001235 0.001627 -0.001259
5.07414 1.59449 5.05825 -0.002694 0.005882 0.002966
5.88016 0.90440 4.16291 0.006190 0.012012 -0.008018
4.04391 1.46060 13.38077 -0.001177 -0.002064 -0.001594
3.08155 2.32560 13.91170 0.001597 0.002168 0.004374
3.39216 3.15733 14.98597 -0.004832 -0.006333 -0.005260
5.32635 1.42589 13.94171 0.002959 -0.000376 0.000775
5.73010 2.34468 -0.02139 -0.008368 -0.003342 -0.008444
4.76818 3.21885 0.50108 0.008918 0.031292 0.030185
4.36192 4.78614 2.30430 -0.009353 0.019019 0.010432
4.74635 6.09826 2.58849 0.014888 0.006204 -0.010064
3.95336 6.87997 3.42936 -0.004086 -0.006698 0.000313
3.22089 4.22932 2.89355 0.000979 -0.004786 -0.003321
2.42816 5.03247 3.72017 -0.001653 0.002115 0.001168
2.77735 6.36095 3.98043 -0.003094 0.000000 0.001965
4.18722 5.48975 7.34636 -0.005668 0.008536 -0.022194
6.16769 4.66812 6.44669 0.007001 0.004529 -0.015536
6.18888 4.44474 7.91424 -0.001054 0.003485 0.002630
7.18922 3.89859 8.69198 0.002669 -0.001043 0.010566
6.93271 3.79430 10.06494 -0.038990 0.027384 -0.027992
8.27940 3.64007 12.06486 0.020309 -0.067749 -0.022465
9.16911 2.78014 12.73449 0.055492 -0.074151 -0.102668
9.65997 3.11174 13.99701 -0.043137 0.062205 -0.090701
9.20100 4.28941 14.57782 0.463987 -2.046904 0.307326
9.59567 4.97547 0.85859 -10.723140 11.002447 -8.635762
7.91384 6.23031 14.83245 0.103615 0.227656 1.746936
8.29243 5.11441 13.92044 -0.017465 0.079858 0.338691
7.83424 4.84145 12.64225 0.154933 -0.067558 0.076016
5.68755 4.15554 10.61083 0.016046 -0.006567 0.005857
4.69421 4.71898 9.80326 -0.004585 0.004093 -0.008521
4.97468 4.88772 8.45116 0.007107 -0.008009 0.014971
8.50706 6.78048 2.23805 0.171619 -0.344596 -0.542345
8.71780 6.08333 3.43724 -0.097145 0.097002 0.172717
8.48207 6.70954 4.65263 -0.028852 -0.068096 -0.018086
8.03896 8.10350 2.27579 0.031190 -0.013158 0.025811
7.76342 8.71700 3.50377 -0.002023 -0.007264 0.063393
7.98211 8.00951 4.68533 0.019890 0.036775 -0.096813
8.48382 8.75262 6.90546 -0.045669 -0.000692 -0.061449
7.97079 8.86115 8.20508 0.006055 0.003772 0.013861
8.83820 9.11272 9.26833 -0.005124 -0.000003 0.002821
9.85753 8.89302 6.67462 0.019702 0.002232 0.004854
10.71366 9.14193 7.75034 -0.004163 -0.000145 -0.006475
10.21227 9.25451 9.04918 0.002283 0.001652 0.007111
7.67737 12.20295 6.28514 -0.016459 -0.025469 -0.011928
8.06017 13.58301 8.14076 -0.010696 -0.010917 -0.001875
9.22149 13.69194 7.21567 -0.000908 -0.002230 -0.001688
10.38020 14.42573 7.36775 0.003163 0.000324 -0.001224
11.34088 14.32653 6.35053 -0.012817 -0.008834 0.003067
13.70055 0.20899 5.88957 -0.005139 -0.000347 0.006039
14.41266 1.38070 5.59799 -0.002506 -0.002778 -0.000282
0.50689 1.37485 4.87741 -0.000204 -0.001270 -0.001709
0.89014 0.13834 4.37228 -0.001077 0.002351 0.002015
1.85046 14.46794 3.30568 0.004310 -0.017795 -0.001421
0.77016 12.50477 3.97863 0.002714 -0.017882 -0.003260
0.15316 13.65735 4.68623 -0.005379 0.003384 0.005383
14.07981 13.63040 5.41563 0.001372 -0.002601 -0.000955
11.08902 13.57298 5.18823 -0.000702 0.004728 0.003446
9.90671 12.83559 5.05902 -0.004996 -0.002336 -0.001718
8.98540 12.88315 6.09810 0.006984 0.003248 0.000755
2.53959 12.30345 2.22215 0.004059 -0.003495 -0.005090
2.76837 12.82412 0.94389 -0.000906 0.000489 -0.000338
3.56150 12.12014 0.04317 -0.003920 0.005614 0.001414
3.06214 11.05144 2.57489 0.000803 -0.001377 -0.001790
3.84682 10.34344 1.66831 -0.002718 -0.006191 0.007129
4.12117 10.89201 0.41539 0.015796 -0.012000 -0.015174
5.56852 10.75286 13.63444 -0.006387 -0.008583 0.006061
5.59821 10.24674 12.33514 -0.002276 0.003132 -0.001165
6.27419 10.96686 11.34448 -0.004631 -0.001703 0.002823
6.27762 11.90970 13.97679 -0.001340 0.000066 -0.000285
6.94292 12.61267 12.97587 -0.003513 -0.002191 -0.000958
6.92543 12.16247 11.65160 0.001263 0.002489 0.001354
2.82875 8.29661 10.33235 0.010047 -0.006269 0.000170
1.00545 8.81435 8.99186 -0.001769 -0.002987 -0.005982
0.87473 9.57527 10.27686 0.000740 -0.000030 0.002218
-0.09717 10.47686 10.67909 -0.002793 0.003550 0.001307
0.08321 11.03714 11.94725 0.011233 -0.012939 -0.001452
11.81085 10.60756 0.81083 0.006977 -0.051088 -0.007331
10.42125 10.98336 0.99240 -0.026426 0.007993 0.002200
10.01553 12.29487 1.14956 -0.009419 -0.030604 -0.005318
11.00547 13.29140 1.18374 -0.018677 0.088301 0.016978
10.96967 0.03771 1.47311 0.100121 -0.184165 -0.014685
13.17063 14.19057 1.27849 0.046962 -0.065973 -0.012465
12.37050 12.95575 1.07228 0.018578 0.008474 0.005462
12.80289 11.66590 0.87605 0.011085 0.019440 0.004879
1.14977 10.72694 12.78773 -0.003041 0.001612 -0.000284
2.11444 9.80681 12.35906 0.001153 -0.000766 0.001878
1.96471 9.25383 11.09174 -0.003549 0.002775 0.001664
12.65326 1.80622 2.13596 -0.029657 -0.053704 -0.081681
11.92242 2.32507 3.21704 -0.106327 0.073295 -0.044071
12.35149 3.48152 3.86024 -0.073786 0.062972 -0.036236
13.78462 2.48652 1.66817 0.014395 0.024798 -0.008032
14.21258 3.64397 2.31597 -0.007110 -0.006629 0.014595
13.51432 4.12208 3.42627 0.077453 0.106570 0.040754
13.50946 6.42405 4.17306 -0.049196 0.172282 0.024834
14.15713 7.37183 4.97322 0.023036 -0.031419 0.009015
13.68610 8.68316 4.99563 -0.005083 0.009457 0.001176
12.37927 6.76056 3.42820 0.079114 -0.094837 0.033186
11.91624 8.07973 3.46959 0.000593 0.005938 0.002007
12.57043 9.04474 4.23638 0.007586 -0.008164 0.002076
2.34538 6.46776 14.23056 0.019544 0.007724 0.019951
1.48648 5.87785 12.13822 0.010762 0.003509 0.012362
0.34626 6.23312 13.03324 0.000700 -0.001192 -0.000209
14.03503 6.35318 12.63878 -0.001726 -0.000977 -0.000813
13.22458 6.80352 13.68480 -0.001450 0.002021 0.000897
11.58158 8.39329 13.09957 -0.014719 -0.001630 -0.000333
10.22089 8.73474 12.99915 0.001700 -0.013892 -0.001085
9.83325 10.04746 12.72480 -0.004339 0.000691 -0.001224
10.82037 11.00515 12.49955 0.006802 -0.003946 0.004555
10.72419 12.44145 12.28699 -0.011771 -0.007634 -0.000740
12.95419 11.85347 12.33929 0.010181 -0.001758 -0.004835
12.18712 10.64325 12.56205 -0.007872 -0.001753 -0.004156
12.59181 9.35428 12.87324 0.007493 0.002188 0.001298
13.78425 7.08179 -0.03977 -0.005239 0.005816 0.008076
0.11272 6.97309 0.32893 0.000646 -0.001527 -0.001697
0.85837 6.52483 14.30418 -0.002134 -0.001416 -0.001427
12.49985 14.25050 11.88808 -0.001031 -0.004426 0.000053
11.90637 0.20260 10.89610 0.000337 -0.000491 0.000006
12.21772 1.51578 10.56583 -0.001649 0.000053 0.000222
13.54070 0.25004 12.69649 -0.003831 -0.001746 0.001185
13.84027 1.56722 12.37613 -0.001700 0.002253 0.002864
13.18604 2.20295 11.31038 0.001386 0.009621 -0.005910
12.99325 4.16509 9.96157 -0.002168 0.003881 -0.005716
13.76992 4.33156 8.81709 -0.000132 -0.002913 0.002172
13.24817 5.06478 7.74887 -0.002282 -0.002530 0.000880
11.71902 4.72503 10.07098 0.001891 -0.000859 -0.002979
11.21029 5.45849 8.99476 -0.004251 -0.000103 0.001489
11.97062 5.62471 7.83358 -0.002521 0.001087 -0.003470
7.40491 0.25079 2.56876 0.013542 0.045560 -0.001166
3.74150 0.68340 12.22432 -0.000754 0.000382 0.000751
4.93806 5.29270 6.18987 -0.004404 -0.004002 0.012539
8.71178 6.09204 1.00750 -4.605288 1.536016 -3.139040
7.19766 12.67306 7.52703 0.007432 0.011444 0.007108
1.77398 13.05396 3.15375 -0.004197 0.014043 0.004178
2.19321 8.09301 9.11103 -0.003878 0.000545 0.001484
12.30368 0.54365 1.58527 -0.010940 0.047383 0.006154
2.62996 6.02880 12.92544 -0.007047 -0.005658 -0.011362
12.14735 12.90559 12.18585 0.009906 0.010447 0.002528
4.86019 12.35332 4.72842 0.000852 -0.001286 -0.000202
1.13250 12.83212 7.74347 -0.000419 -0.001148 0.001185
0.57038 13.31026 10.15313 -0.000236 -0.000819 0.000228
5.09487 -0.01510 8.31758 -0.000203 -0.000586 0.001253
3.57998 1.35851 6.60310 0.000116 0.000747 0.000345
5.10068 2.68095 5.10130 -0.001604 0.001050 0.000817
2.72285 3.91092 0.36041 0.003177 0.001812 0.000838
2.08404 2.35968 13.47442 0.000088 0.000221 -0.001148
6.07944 0.75522 13.53267 -0.002492 -0.002279 -0.000653
6.72918 2.34649 0.41405 -0.008811 -0.000864 -0.001722
4.25784 7.90367 3.65190 0.003332 -0.002594 -0.000299
5.64719 6.50148 2.12867 0.010311 0.001002 -0.006470
2.95976 3.18537 2.70970 -0.000382 -0.000655 0.001231
1.52270 4.62496 4.17014 0.000126 0.000561 0.003364
2.15269 6.97584 4.62705 -0.002755 -0.000687 0.000438
8.25551 0.28734 1.98320 -0.024048 -0.013556 0.009651
8.13926 3.56649 8.27408 -0.000657 0.001103 -0.000694
9.46187 1.85509 12.23692 -0.002104 0.003184 -0.004051
10.34901 2.45671 14.52929 -0.015018 -0.089088 -0.055800
7.16085 5.52639 12.13056 0.026320 0.029657 0.041574
5.49570 3.96558 11.66608 -0.003079 0.000489 0.001966
3.72219 5.00149 10.21158 -0.000257 0.001601 0.001591
8.63381 6.16078 5.57990 -0.008325 0.003916 0.009720
9.02101 5.04087 3.42646 -0.136005 0.091349 0.183908
7.84003 8.63836 1.35011 -0.004225 -0.029247 -0.012821
7.37174 9.73422 3.54705 -0.007504 -0.004851 0.004192
8.43259 9.19370 10.27763 -0.000668 -0.000967 0.001996
6.89787 8.73831 8.36307 -0.000718 -0.000318 -0.000617
10.25872 8.80031 5.66577 -0.007425 -0.003904 -0.000983
11.78514 9.23388 7.56028 0.000924 0.000417 0.000198
10.88532 9.43616 9.88795 -0.000003 -0.000662 0.001600
4.64877 5.64588 5.27345 0.001557 0.005522 -0.004046
10.62636 0.37756 8.29535 -0.000544 -0.000339 0.000995
14.03329 2.32655 5.98311 0.001194 0.001628 0.005748
1.03854 2.28638 4.60646 0.002957 0.001297 0.001859
13.56774 12.70820 5.68768 -0.000660 -0.001125 0.000552
11.81855 13.55399 4.38142 0.000408 -0.004391 0.001215
9.72032 12.24179 4.16304 -0.001062 -0.004323 0.002284
3.67200 12.46162 14.08477 -0.000094 -0.000592 0.000517
2.33415 13.77784 0.65058 0.000369 0.000064 -0.000158
2.85322 10.63172 3.55751 0.000137 -0.001273 0.000300
4.26262 9.36874 1.91797 0.003546 0.000889 -0.000934
6.28170 10.58305 10.32209 0.000529 -0.000614 0.000514
5.09212 9.31040 12.09925 0.005098 -0.001000 0.004490
6.37062 12.33586 -0.01487 -0.000470 -0.002761 -0.000722
7.49950 13.51455 13.22862 -0.000858 0.000756 0.000323
7.42767 12.74449 10.88105 -0.000747 -0.001264 0.000598
6.32610 12.35425 7.93937 0.000904 -0.003432 0.001728
14.09941 10.70405 9.93707 -0.001730 -0.000885 -0.000726
9.69430 10.17071 0.99738 -0.000994 -0.002566 0.004502
8.95790 12.53447 1.28500 -0.001361 -0.005133 -0.000867
13.86131 11.40731 0.81621 -0.000713 0.000393 0.000892
1.23233 11.21786 13.75728 0.000505 -0.000470 0.001137
2.95460 9.54994 13.00470 0.001207 -0.000718 0.001249
11.79829 3.87515 4.71360 0.005255 0.002871 0.013750
11.02209 1.81923 3.56058 0.004469 -0.028742 0.023995
14.34810 2.09183 0.82552 -0.000562 -0.005788 0.002126
0.07040 4.21031 2.08127 -0.003679 0.001913 0.003173
14.21254 9.42091 5.59919 0.000719 -0.001776 0.002184
-0.01132 7.12463 5.66532 0.004342 0.006507 0.005525
11.86196 6.01477 2.82423 0.076319 0.215897 0.078777
11.04183 8.34732 2.87706 -0.006160 -0.018590 -0.000661
12.21940 10.07763 4.23454 -0.001150 0.003697 0.003583
2.50486 7.36566 8.43984 -0.001168 0.002546 0.000924
13.63405 6.19054 11.63898 -0.000205 0.001272 -0.000484
9.47047 7.96753 13.18466 -0.014539 0.003932 0.015260
8.77757 10.32005 12.69877 -0.001433 -0.004889 0.002300
13.63994 9.08419 12.96413 0.000470 0.000833 -0.000484
13.09780 7.43104 0.72829 -0.008372 -0.005429 0.003752
0.51208 7.18301 1.32213 -0.000351 0.001565 0.001574
11.71525 2.00915 9.73547 -0.000094 0.000817 0.000456
11.07275 14.34952 10.27307 -0.000326 -0.000664 0.000102
14.00163 14.44519 13.44824 0.000932 -0.001900 -0.001695
14.59555 2.11545 12.93824 0.003028 0.000339 -0.002494
13.84873 5.21437 6.85150 0.000125 0.003731 0.001201
14.77693 3.91491 8.78749 -0.000212 0.000739 0.001190
11.14427 4.59156 10.98905 -0.000087 0.001607 -0.000577
10.22398 5.91877 9.07192 0.000224 0.001996 -0.000921
11.57888 6.21367 7.00378 -0.001703 0.002601 0.000852
3.57138 6.03858 12.54076 0.004090 0.003635 0.004180
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 10 DIRECTION 2 : 0.262 -0.831 -0.174
rigid augmentation : -0.000 -0.629 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.262 -6.203 -0.174
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 30/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 33( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788798E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12002563
-V(xc)+E(xc) XCENC = 0.14065314
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27007708
---------------------------------------------------
free energy TOTEN = -0.24944957 eV
energy without entropy = -0.24944957
----------------------------------------- Iteration 33( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788798E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15705E+01 rms(broyden)= 0.15520E+01
rms(prec ) = 0.16646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12002563
-V(xc)+E(xc) XCENC = 0.14065314
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25226453
---------------------------------------------------
free energy TOTEN = -0.23163702 eV
energy without entropy = -0.23163702
----------------------------------------- Iteration 33( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483189; 870.000000 electrons
Band energy:-0.788751E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483242; 870.000000 electrons
Band energy:-0.788787E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.79957E+00 rms(broyden)= 0.79768E+00
rms(prec ) = 0.85297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
1.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12800611
-V(xc)+E(xc) XCENC = 0.15021610
PAW double counting = 0.01696742 -0.01697895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24542511
---------------------------------------------------
free energy TOTEN = -0.22322665 eV
energy without entropy = -0.22322665
----------------------------------------- Iteration 33( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483145; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483286; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.38384E+00 rms(broyden)= 0.38360E+00
rms(prec ) = 0.40434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
0.7627 2.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13482076
-V(xc)+E(xc) XCENC = 0.15783750
PAW double counting = 0.06072984 -0.06075286
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23981143
---------------------------------------------------
free energy TOTEN = -0.21681771 eV
energy without entropy = -0.21681771
----------------------------------------- Iteration 33( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483086; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483345; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10641E+00 rms(broyden)= 0.10630E+00
rms(prec ) = 0.11615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.3701 1.4775 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13716840
-V(xc)+E(xc) XCENC = 0.16129751
PAW double counting = 0.09964895 -0.09968517
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23813695
---------------------------------------------------
free energy TOTEN = -0.21404406 eV
energy without entropy = -0.21404406
----------------------------------------- Iteration 33( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483068; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483363; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.32729E-01 rms(broyden)= 0.32675E-01
rms(prec ) = 0.39536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.4388 1.6077 0.8183 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13679821
-V(xc)+E(xc) XCENC = 0.16115840
PAW double counting = 0.11371742 -0.11375737
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23847946
---------------------------------------------------
free energy TOTEN = -0.21415922 eV
energy without entropy = -0.21415922
----------------------------------------- Iteration 33( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483023; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483408; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14378E-01
rms(prec ) = 0.18905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
2.5264 1.8677 1.2925 0.7702 0.7702
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13676065
-V(xc)+E(xc) XCENC = 0.16107866
PAW double counting = 0.11594625 -0.11598631
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23849825
---------------------------------------------------
free energy TOTEN = -0.21422030 eV
energy without entropy = -0.21422030
----------------------------------------- Iteration 33( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483040; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483391; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.91431E-02 rms(broyden)= 0.91206E-02
rms(prec ) = 0.12750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
2.5429 2.0051 1.3438 0.8611 0.8611 0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13670668
-V(xc)+E(xc) XCENC = 0.16099979
PAW double counting = 0.11695688 -0.11699702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23853758
---------------------------------------------------
free energy TOTEN = -0.21428462 eV
energy without entropy = -0.21428462
----------------------------------------- Iteration 33( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483010; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483421; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.43730E-02 rms(broyden)= 0.43545E-02
rms(prec ) = 0.73106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.5336 2.2342 1.4468 1.2984 0.7926 0.7926 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13668789
-V(xc)+E(xc) XCENC = 0.16097508
PAW double counting = 0.11707093 -0.11711112
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23855233
---------------------------------------------------
free energy TOTEN = -0.21430532 eV
energy without entropy = -0.21430532
----------------------------------------- Iteration 33( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483006; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483425; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26342E-02 rms(broyden)= 0.26309E-02
rms(prec ) = 0.45624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
2.9444 2.4614 1.7254 1.1932 0.9467 0.8997 0.7792 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13668763
-V(xc)+E(xc) XCENC = 0.16096649
PAW double counting = 0.11706896 -0.11710913
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23855107
---------------------------------------------------
free energy TOTEN = -0.21431238 eV
energy without entropy = -0.21431238
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 0.0436 0.00000
3 0.0032 0.00000
4 -0.0041 0.00000
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13 -0.0448 0.00000
14 -0.0354 0.00000
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16 0.2113 0.00000
17 0.0393 0.00000
18 3.3003 0.00000
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25 -0.0261 0.00000
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27 4.6925 0.00000
28 0.0921 0.00000
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31 0.0165 0.00000
32 -0.0450 0.00000
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66 -0.0080 0.00000
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68 0.0256 0.00000
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70 -0.0140 0.00000
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88 0.0767 0.00000
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90 -0.0043 0.00000
91 0.0024 0.00000
92 0.0721 0.00000
93 0.0066 0.00000
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95 0.1212 0.00000
96 -0.0022 0.00000
97 -0.0047 0.00000
98 0.2003 0.00000
99 -0.0044 0.00000
100 -0.1438 0.00000
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102 -0.0082 0.00000
103 0.0222 0.00000
104 -0.1626 0.00000
105 -0.0149 0.00000
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112 0.0357 0.00000
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115 -0.0072 0.00000
116 0.0188 0.00000
117 0.0373 0.00000
118 0.0257 0.00000
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120 -0.0108 0.00000
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122 0.0495 0.00000
123 -0.0315 0.00000
124 0.0259 0.00000
125 -0.0109 0.00000
126 -0.1005 0.00000
127 0.0034 0.00000
128 0.0034 0.00000
129 -0.1469 0.00000
130 -0.0063 0.00000
131 0.1867 0.00000
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133 -0.0093 0.00000
134 0.0106 0.00000
135 -0.0068 0.00000
136 -0.0607 0.00000
137 -0.0859 0.00000
138 0.0744 0.00000
139 0.0365 0.00000
140 0.0031 0.00000
141 0.0121 0.00000
142 -0.0287 0.00000
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144 -0.0115 0.00000
145 -0.0114 0.00000
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150 0.1692 0.00000
151 0.0003 0.00000
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153 -0.0767 0.00000
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156 0.0836 0.00000
157 0.1319 0.00000
158 0.0022 0.00000
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174 0.1443 0.00000
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180 0.0351 0.00000
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203 -0.0169 0.00000
204 -0.0014 0.00000
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206 -0.0374 0.00000
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208 0.0557 0.00000
209 0.1191 0.00000
210 0.0028 0.00000
211 0.0183 0.00000
212 0.0720 0.00000
213 0.0097 0.00000
214 -0.0109 0.00000
215 0.0344 0.00000
216 -0.0086 0.00000
217 -0.0990 0.00000
218 -0.0092 0.00000
219 -0.0252 0.00000
220 -0.0037 0.00000
221 0.0216 0.00000
222 0.0251 0.00000
223 0.0132 0.00000
224 0.0029 0.00000
225 0.0097 0.00000
226 0.0063 0.00000
227 0.0095 0.00000
228 0.0356 0.00000
229 -0.0195 0.00000
230 -0.0024 0.00000
231 0.0179 0.00000
232 0.0037 0.00000
233 -0.0361 0.00000
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236 0.0565 0.00000
237 0.0219 0.00000
238 0.1234 0.00000
239 -0.0551 0.00000
240 0.0276 0.00000
241 -0.0159 0.00000
242 0.0206 0.00000
243 0.2108 0.00000
244 0.0371 0.00000
245 -0.0128 0.00000
246 0.0073 0.00000
247 0.0643 0.00000
248 0.0520 0.00000
249 -0.0069 0.00000
250 0.0330 0.00000
251 0.1024 0.00000
252 0.0258 0.00000
253 0.0036 0.00000
254 0.0064 0.00000
255 0.0184 0.00000
256 0.0072 0.00000
257 0.0159 0.00000
258 0.0320 0.00000
259 0.0131 0.00000
260 0.0882 0.00000
261 0.0158 0.00000
262 0.0218 0.00000
263 -0.0023 0.00000
264 0.0284 0.00000
265 0.0212 0.00000
266 0.0549 0.00000
267 -0.0353 0.00000
268 0.0254 0.00000
269 -0.0142 0.00000
270 0.0016 0.00000
271 -0.0217 0.00000
272 0.0211 0.00000
273 0.0349 0.00000
274 -0.0351 0.00000
275 0.0535 0.00000
276 0.0052 0.00000
277 0.0888 0.00000
278 -0.0016 0.00000
279 0.0273 0.00000
280 0.0047 0.00000
281 0.0200 0.00000
282 0.0656 0.00000
283 -0.0198 0.00000
284 0.0461 0.00000
285 0.0361 0.00000
286 0.0659 0.00000
287 0.1278 0.00000
288 0.0508 0.00000
289 0.0344 0.00000
290 0.1669 0.00000
291 0.0120 0.00000
292 0.0031 0.00000
293 0.0818 0.00000
294 0.0142 0.00000
295 -0.0401 0.00000
296 0.0083 0.00000
297 -0.0447 0.00000
298 -0.0125 0.00000
299 -0.0120 0.00000
300 0.0376 0.00000
301 0.0000 0.00000
302 0.0275 0.00000
303 0.0320 0.00000
304 0.0970 0.00000
305 0.0234 0.00000
306 0.0652 0.00000
307 0.1607 0.00000
308 0.1666 0.00000
309 0.0547 0.00000
310 0.0318 0.00000
311 0.9201 0.00000
312 0.4021 0.00000
313 0.5885 0.00000
314 -0.0125 0.00000
315 0.2529 0.00000
316 0.0018 0.00000
317 -0.0036 0.00000
318 0.0006 0.00000
319 0.0939 0.00000
320 0.0429 0.00000
321 0.0360 0.00000
322 -0.0253 0.00000
323 -0.0505 0.00000
324 0.0751 0.00000
325 0.0378 0.00000
326 0.0271 0.00000
327 0.0828 0.00000
328 0.1072 0.00000
329 0.1369 0.00000
330 -0.0395 0.00000
331 -0.0130 0.00000
332 0.0248 0.00000
333 -0.0027 0.00000
334 -0.0103 0.00000
335 -0.0058 0.00000
336 -0.0019 0.00000
337 -0.0020 0.00000
338 -0.0103 0.00000
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340 -0.0115 0.00000
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342 -0.2558 0.00000
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345 0.1054 0.00000
346 0.0267 0.00000
347 0.0197 0.00000
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350 0.0132 0.00000
351 0.0144 0.00000
352 0.1121 0.00000
353 0.0328 0.00000
354 -0.0140 0.00000
355 0.0137 0.00000
356 0.2003 0.00000
357 -0.0226 0.00000
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359 0.0054 0.00000
360 0.0197 0.00000
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362 -0.0140 0.00000
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365 0.1849 0.00000
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367 0.1548 0.00000
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386 -0.0696 0.00000
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394 -0.0036 0.00000
395 0.0468 0.00000
396 0.0319 0.00000
397 0.0056 0.00000
398 0.0428 0.00000
399 0.2359 0.00000
400 0.0033 0.00000
401 0.0223 0.00000
402 0.0612 0.00000
403 0.0033 0.00000
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406 -0.0139 0.00000
407 0.0189 0.00000
408 -0.0157 0.00000
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410 -0.0202 0.00000
411 0.1461 0.00000
412 -0.0051 0.00000
413 -0.0080 0.00000
414 -0.0035 0.00000
415 0.0537 0.00000
416 0.0132 0.00000
417 0.0036 0.00000
418 0.0313 0.00000
419 0.0152 0.00000
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371 -0.0183 0.00000
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374 0.0352 0.00000
375 0.0539 0.00000
376 0.1248 0.00000
377 0.3148 0.00000
378 0.0304 0.00000
379 -0.0036 0.00000
380 0.0140 0.00000
381 0.0336 0.00000
382 -0.0548 0.00000
383 -0.0123 0.00000
384 -0.0288 0.00000
385 0.0047 0.00000
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389 -0.0522 0.00000
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391 -0.0663 0.00000
392 -0.0876 0.00000
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405 -0.0217 0.00000
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410 0.0280 0.00000
411 0.1006 0.00000
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558 0.0124 0.00000
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566 -0.0137 0.00000
567 -0.0107 0.00000
568 -0.0304 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 10 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-29.93973 10.01836-31.20362
10.01879 -3.66918 8.75295
-31.20310 8.75314-32.68225
POSITION FORCE-CONSTANT FOR ION 10 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.074385 -0.080317 0.006934
6.91212 12.64202 2.47850 -0.001143 -0.027429 -0.011271
3.30114 13.37095 6.54526 -0.015766 -0.000304 0.030524
1.58211 14.48371 12.77615 0.016636 0.006559 -0.008539
5.66537 1.17627 10.96933 0.032149 0.022706 0.001927
5.21834 4.06796 1.48534 0.012020 -0.016879 -0.029908
3.10052 6.07421 7.38022 0.045444 -0.027590 0.024084
7.00621 4.35706 5.61532 -0.044211 0.005861 0.059596
7.95648 3.23705 10.79214 0.169541 0.015459 0.488887
10.46410 4.64492 1.65089 -32.345844 10.055316 -35.774102
7.14046 7.15171 14.59836 0.060006 -0.190420 0.037942
7.56563 8.55524 5.89892 0.024511 0.039406 -0.016837
7.08709 11.41785 5.56091 -0.002397 0.003499 0.010189
7.87589 14.15857 9.20561 -0.010734 0.010987 0.024923
12.55273 0.37948 6.64386 -0.019083 -0.009916 0.005020
2.68650 0.52679 2.77040 0.008713 0.001053 -0.007025
0.46815 11.32224 4.06449 0.008297 0.005281 -0.004107
4.82497 10.05974 14.58369 0.018553 -0.012141 -0.027261
3.88877 7.78641 10.68470 0.027286 -0.014024 0.009566
0.24402 8.81852 8.03446 0.017739 -0.001531 0.021894
12.14378 9.39982 0.59570 -0.003205 0.001450 -0.024307
9.96516 0.75406 1.54958 0.000496 -0.051203 -0.042632
14.38940 14.31921 1.27489 0.023031 -0.017363 -0.007746
14.08625 5.15619 4.15751 0.035373 0.028600 0.019645
3.26092 6.85370 0.04397 0.022178 0.001526 -0.003308
1.46944 5.54052 10.95839 0.013116 -0.003503 -0.005768
11.87646 7.09844 13.40931 -0.012382 0.007335 -0.015492
9.80663 13.22778 12.20053 -0.048529 0.035636 -0.004668
14.26176 12.03870 12.26813 0.037389 -0.005458 -0.000901
13.56389 3.49200 11.05340 0.000324 0.003228 0.004909
6.94073 1.39539 3.23779 0.032653 0.112186 0.003688
6.69807 13.76927 2.91821 0.016901 0.044295 -0.005434
5.73006 14.19730 3.98090 0.000525 0.005222 0.000427
4.89931 13.43949 4.79360 -0.006311 -0.001138 0.007945
4.14177 14.13787 5.74256 0.014559 0.005814 -0.012868
3.08834 13.71051 7.86363 0.005489 -0.008308 -0.029129
1.84945 13.32218 8.40267 -0.003564 -0.002413 0.005246
1.54259 13.57888 9.74126 -0.000813 -0.002168 -0.002854
2.49606 14.22376 10.52246 -0.000107 0.002624 0.008779
2.52949 -0.01532 12.00083 -0.035176 -0.020250 -0.007916
4.56728 0.65488 11.07201 -0.053602 -0.028413 0.005002
3.72340 14.60059 9.97406 0.006157 0.001529 0.000575
4.05908 14.35418 8.65308 0.004920 0.004365 0.004067
4.22965 0.85440 5.88760 -0.001449 -0.003742 0.002685
5.07414 1.59449 5.05825 0.001925 -0.006993 -0.002499
5.88016 0.90440 4.16291 -0.005294 -0.016909 0.009610
4.04391 1.46060 13.38077 -0.003767 -0.007359 -0.010450
3.08155 2.32560 13.91170 0.000045 0.002045 0.002134
3.39216 3.15733 14.98597 -0.006256 -0.000047 -0.002723
5.32635 1.42589 13.94171 -0.002075 0.000985 -0.007467
5.73010 2.34468 -0.02139 0.010029 0.007796 -0.012054
4.76818 3.21885 0.50108 -0.004112 0.017310 0.020569
4.36192 4.78614 2.30430 -0.021282 0.018849 0.023531
4.74635 6.09826 2.58849 -0.006779 -0.008699 -0.007149
3.95336 6.87997 3.42936 0.000536 0.006849 0.001679
3.22089 4.22932 2.89355 0.007421 0.000504 -0.003496
2.42816 5.03247 3.72017 -0.005782 -0.005217 0.005854
2.77735 6.36095 3.98043 0.005321 -0.002002 0.001413
4.18722 5.48975 7.34636 -0.067095 0.049404 -0.113863
6.16769 4.66812 6.44669 0.057785 -0.016477 -0.104500
6.18888 4.44474 7.91424 -0.021145 0.011620 0.022990
7.18922 3.89859 8.69198 0.033747 -0.013315 0.051311
6.93271 3.79430 10.06494 -0.202302 0.144612 -0.200576
8.27940 3.64007 12.06486 0.040907 -0.303958 -0.443814
9.16911 2.78014 12.73449 0.025756 -0.037507 0.121912
9.65997 3.11174 13.99701 0.104462 -0.476210 -0.352092
9.20100 4.28941 14.57782 3.962827 -0.479142 3.464775
9.59567 4.97547 0.85859 26.499187 -7.750778 32.903753
7.91384 6.23031 14.83245 -0.226242 0.438344 -0.443411
8.29243 5.11441 13.92044 -0.256471 0.629964 0.090461
7.83424 4.84145 12.64225 0.083067 0.058651 0.431410
5.68755 4.15554 10.61083 0.066733 -0.024961 0.017408
4.69421 4.71898 9.80326 -0.020033 0.017510 -0.028561
4.97468 4.88772 8.45116 0.053078 -0.037842 0.061920
8.50706 6.78048 2.23805 0.033702 0.056489 0.528872
8.71780 6.08333 3.43724 -0.305140 -0.198706 0.408676
8.48207 6.70954 4.65263 -0.084173 0.107524 -0.130431
8.03896 8.10350 2.27579 0.023631 -0.107064 -0.181807
7.76342 8.71700 3.50377 -0.027638 0.049111 0.031677
7.98211 8.00951 4.68533 0.011016 0.028371 -0.008544
8.48382 8.75262 6.90546 -0.007201 -0.005988 -0.000833
7.97079 8.86115 8.20508 -0.001969 -0.001389 0.001771
8.83820 9.11272 9.26833 0.002341 -0.001413 -0.000507
9.85753 8.89302 6.67462 -0.000554 0.001897 -0.004972
10.71366 9.14193 7.75034 -0.001110 -0.000214 -0.002427
10.21227 9.25451 9.04918 -0.000755 -0.000584 0.003214
7.67737 12.20295 6.28514 0.017259 -0.000643 -0.021676
8.06017 13.58301 8.14076 0.012266 -0.019268 -0.040808
9.22149 13.69194 7.21567 -0.006105 0.000189 0.005847
10.38020 14.42573 7.36775 -0.003904 -0.002573 -0.001683
11.34088 14.32653 6.35053 0.017984 0.013330 -0.005032
13.70055 0.20899 5.88957 0.013220 0.000521 -0.012661
14.41266 1.38070 5.59799 -0.000508 0.006671 0.003309
0.50689 1.37485 4.87741 0.000832 0.004579 0.002113
0.89014 0.13834 4.37228 0.000273 -0.002482 -0.002217
1.85046 14.46794 3.30568 -0.015520 0.006446 0.006260
0.77016 12.50477 3.97863 -0.021845 -0.010622 0.014292
0.15316 13.65735 4.68623 0.005188 -0.002970 -0.006848
14.07981 13.63040 5.41563 -0.007111 0.001829 0.004170
11.08902 13.57298 5.18823 -0.004743 -0.004147 -0.001099
9.90671 12.83559 5.05902 0.005460 0.002566 -0.001045
8.98540 12.88315 6.09810 -0.008410 -0.002571 0.001650
2.53959 12.30345 2.22215 -0.006929 0.006992 0.007167
2.76837 12.82412 0.94389 -0.000538 0.000188 0.000897
3.56150 12.12014 0.04317 0.005452 -0.007441 -0.003168
3.06214 11.05144 2.57489 -0.001493 0.002339 -0.000211
3.84682 10.34344 1.66831 0.003431 0.004444 -0.010700
4.12117 10.89201 0.41539 -0.022726 0.017549 0.027346
5.56852 10.75286 13.63444 -0.002688 0.000846 0.009257
5.59821 10.24674 12.33514 0.006480 0.001527 -0.000898
6.27419 10.96686 11.34448 0.002634 0.000719 -0.005865
6.27762 11.90970 13.97679 0.001963 0.005756 0.001726
6.94292 12.61267 12.97587 -0.005861 -0.005888 -0.001429
6.92543 12.16247 11.65160 -0.001327 0.001417 -0.003767
2.82875 8.29661 10.33235 -0.041199 0.019249 -0.017020
1.00545 8.81435 8.99186 -0.038755 0.015644 -0.021242
0.87473 9.57527 10.27686 -0.000964 0.000446 -0.001044
-0.09717 10.47686 10.67909 0.001005 -0.003476 -0.002166
0.08321 11.03714 11.94725 -0.012247 0.013903 -0.000482
11.81085 10.60756 0.81083 0.002386 0.003983 0.002522
10.42125 10.98336 0.99240 0.001645 -0.013656 -0.006410
10.01553 12.29487 1.14956 0.005088 0.009752 0.001459
11.00547 13.29140 1.18374 0.002998 -0.065424 -0.008207
10.96967 0.03771 1.47311 0.029746 0.097563 0.014951
13.17063 14.19057 1.27849 -0.046703 0.052477 0.018527
12.37050 12.95575 1.07228 -0.000763 -0.017839 -0.009295
12.80289 11.66590 0.87605 -0.005179 0.001943 -0.002957
1.14977 10.72694 12.78773 0.003132 -0.000423 0.001833
2.11444 9.80681 12.35906 -0.000832 0.001966 -0.000742
1.96471 9.25383 11.09174 0.005309 -0.002894 -0.001724
12.65326 1.80622 2.13596 0.009876 0.102764 0.093342
11.92242 2.32507 3.21704 0.092625 -0.032748 0.040287
12.35149 3.48152 3.86024 0.142732 -0.107171 0.069028
13.78462 2.48652 1.66817 -0.004851 0.005000 -0.010409
14.21258 3.64397 2.31597 -0.000152 -0.004052 -0.014298
13.51432 4.12208 3.42627 -0.089697 -0.082518 0.016233
13.50946 6.42405 4.17306 -0.019350 0.077965 0.003211
14.15713 7.37183 4.97322 0.015165 -0.009818 0.018013
13.68610 8.68316 4.99563 -0.000872 0.012340 0.006902
12.37927 6.76056 3.42820 0.119846 0.007301 0.000889
11.91624 8.07973 3.46959 0.040420 -0.032066 0.023313
12.57043 9.04474 4.23638 -0.002186 0.020378 0.016392
2.34538 6.46776 14.23056 -0.041289 0.003303 0.002231
1.48648 5.87785 12.13822 -0.037857 0.008804 0.009249
0.34626 6.23312 13.03324 0.013447 -0.003703 -0.011197
14.03503 6.35318 12.63878 -0.006443 0.000795 -0.002606
13.22458 6.80352 13.68480 0.022913 -0.005390 0.017751
11.58158 8.39329 13.09957 0.021694 -0.010086 0.014834
10.22089 8.73474 12.99915 0.001682 0.026778 -0.007219
9.83325 10.04746 12.72480 -0.004022 -0.007045 0.003969
10.82037 11.00515 12.49955 -0.013540 0.028320 -0.009733
10.72419 12.44145 12.28699 0.053512 -0.034302 0.003952
12.95419 11.85347 12.33929 -0.005835 -0.042788 0.015736
12.18712 10.64325 12.56205 0.024125 0.021890 -0.001716
12.59181 9.35428 12.87324 -0.007278 -0.004241 0.008370
13.78425 7.08179 -0.03977 -0.012043 0.013189 0.006193
0.11272 6.97309 0.32893 0.002400 0.002860 -0.000211
0.85837 6.52483 14.30418 0.004888 0.001427 0.002138
12.49985 14.25050 11.88808 -0.001716 -0.009264 0.001174
11.90637 0.20260 10.89610 -0.002265 -0.009573 0.003578
12.21772 1.51578 10.56583 -0.006578 0.008111 0.001951
13.54070 0.25004 12.69649 -0.000369 -0.003589 0.000904
13.84027 1.56722 12.37613 0.002870 0.003803 -0.001290
13.18604 2.20295 11.31038 0.006728 -0.000646 0.001785
12.99325 4.16509 9.96157 0.009803 -0.005613 0.003053
13.76992 4.33156 8.81709 -0.011572 0.006029 0.002367
13.24817 5.06478 7.74887 0.003711 0.003749 -0.002798
11.71902 4.72503 10.07098 0.005665 -0.000413 -0.016242
11.21029 5.45849 8.99476 0.004712 -0.002313 -0.002261
11.97062 5.62471 7.83358 -0.004162 0.009689 -0.005207
7.40491 0.25079 2.56876 -0.010260 -0.048042 -0.010925
3.74150 0.68340 12.22432 0.030718 0.010427 -0.002867
4.93806 5.29270 6.18987 -0.016570 0.000880 0.072447
8.71178 6.09204 1.00750 2.358504 -2.515833 -1.145461
7.19766 12.67306 7.52703 -0.006773 0.008119 0.023536
1.77398 13.05396 3.15375 0.015334 0.000587 -0.013939
2.19321 8.09301 9.11103 0.027965 -0.011346 0.014247
12.30368 0.54365 1.58527 -0.016675 -0.077725 -0.021931
2.62996 6.02880 12.92544 0.019063 -0.006083 0.000460
12.14735 12.90559 12.18585 -0.044990 -0.000929 -0.002600
4.86019 12.35332 4.72842 -0.000832 -0.000271 -0.000200
1.13250 12.83212 7.74347 -0.000507 0.001486 -0.001425
0.57038 13.31026 10.15313 -0.000028 0.000167 -0.000367
5.09487 -0.01510 8.31758 -0.001390 -0.002717 -0.003295
3.57998 1.35851 6.60310 -0.004199 -0.000983 -0.002042
5.10068 2.68095 5.10130 0.000337 -0.001929 -0.004310
2.72285 3.91092 0.36041 -0.001762 -0.002519 0.002478
2.08404 2.35968 13.47442 -0.000649 -0.000337 0.001643
6.07944 0.75522 13.53267 -0.004089 -0.009511 0.001513
6.72918 2.34649 0.41405 0.000133 -0.009361 0.025783
4.25784 7.90367 3.65190 0.000851 0.001078 -0.001030
5.64719 6.50148 2.12867 0.000487 0.001467 0.015856
2.95976 3.18537 2.70970 -0.003953 -0.000578 0.001425
1.52270 4.62496 4.17014 -0.007427 0.003187 -0.006801
2.15269 6.97584 4.62705 -0.006226 0.000577 -0.003410
8.25551 0.28734 1.98320 0.014443 0.006920 0.007402
8.13926 3.56649 8.27408 0.001210 0.000045 -0.011987
9.46187 1.85509 12.23692 0.009289 0.011670 0.013544
10.34901 2.45671 14.52929 -0.025692 0.066921 -0.004431
7.16085 5.52639 12.13056 -0.008338 0.008201 0.074120
5.49570 3.96558 11.66608 -0.023392 -0.014119 0.004996
3.72219 5.00149 10.21158 -0.004700 0.003425 0.005179
8.63381 6.16078 5.57990 -0.006550 -0.013138 -0.009012
9.02101 5.04087 3.42646 -0.079406 0.309925 -0.022732
7.84003 8.63836 1.35011 -0.003727 0.047475 0.020621
7.37174 9.73422 3.54705 0.005466 -0.005276 -0.013699
8.43259 9.19370 10.27763 0.000002 0.006275 0.001390
6.89787 8.73831 8.36307 -0.001919 0.003792 -0.001186
10.25872 8.80031 5.66577 0.007252 -0.001471 -0.004799
11.78514 9.23388 7.56028 -0.001384 -0.000403 -0.005495
10.88532 9.43616 9.88795 -0.000206 0.002277 0.000155
4.64877 5.64588 5.27345 -0.006465 0.004866 -0.013468
10.62636 0.37756 8.29535 0.001900 -0.000520 -0.003322
14.03329 2.32655 5.98311 -0.003140 0.000208 -0.011465
1.03854 2.28638 4.60646 -0.007697 0.000308 -0.002942
13.56774 12.70820 5.68768 -0.000456 -0.002326 -0.002322
11.81855 13.55399 4.38142 -0.001129 0.004061 0.000979
9.72032 12.24179 4.16304 0.000470 0.000058 0.000962
3.67200 12.46162 14.08477 -0.000895 0.000276 -0.001628
2.33415 13.77784 0.65058 -0.002180 -0.000373 0.001994
2.85322 10.63172 3.55751 -0.001954 0.000888 -0.001251
4.26262 9.36874 1.91797 -0.001260 0.001328 0.002508
6.28170 10.58305 10.32209 0.000601 0.002193 -0.000218
5.09212 9.31040 12.09925 -0.007407 0.004291 -0.004094
6.37062 12.33586 -0.01487 -0.000407 0.000038 0.001373
7.49950 13.51455 13.22862 0.001391 -0.004470 0.001551
7.42767 12.74449 10.88105 0.000166 -0.001990 -0.002258
6.32610 12.35425 7.93937 0.000546 0.001026 -0.002864
14.09941 10.70405 9.93707 0.000046 -0.000329 -0.000512
9.69430 10.17071 0.99738 0.003162 0.000602 0.004431
8.95790 12.53447 1.28500 -0.000373 0.002012 0.002768
13.86131 11.40731 0.81621 -0.000828 -0.000208 0.000890
1.23233 11.21786 13.75728 -0.001209 -0.000313 -0.000014
2.95460 9.54994 13.00470 -0.002768 0.001936 0.000205
11.79829 3.87515 4.71360 -0.013785 0.008908 -0.042689
11.02209 1.81923 3.56058 -0.004653 0.034522 -0.019422
14.34810 2.09183 0.82552 0.006013 0.001180 -0.001404
0.07040 4.21031 2.08127 -0.000847 0.000161 -0.004405
14.21254 9.42091 5.59919 0.000175 0.004149 -0.002136
-0.01132 7.12463 5.66532 0.006012 0.006394 0.006709
11.86196 6.01477 2.82423 -0.096614 -0.000088 -0.005995
11.04183 8.34732 2.87706 -0.000867 -0.008452 -0.003870
12.21940 10.07763 4.23454 0.003114 0.013164 0.004960
2.50486 7.36566 8.43984 -0.010580 0.014819 0.007351
13.63405 6.19054 11.63898 0.002443 0.001055 -0.001496
9.47047 7.96753 13.18466 0.015261 0.011637 -0.006006
8.77757 10.32005 12.69877 0.001288 0.005034 -0.002290
13.63994 9.08419 12.96413 -0.002422 -0.002283 0.001099
13.09780 7.43104 0.72829 -0.005426 -0.016606 0.009772
0.51208 7.18301 1.32213 -0.007617 -0.001644 0.000966
11.71525 2.00915 9.73547 0.005333 -0.000977 -0.007436
11.07275 14.34952 10.27307 0.002197 -0.003041 -0.003153
14.00163 14.44519 13.44824 -0.001633 0.001047 0.003060
14.59555 2.11545 12.93824 -0.002580 0.000503 0.002606
13.84873 5.21437 6.85150 -0.006857 0.001848 -0.007303
14.77693 3.91491 8.78749 -0.002047 -0.001001 -0.000125
11.14427 4.59156 10.98905 0.014207 0.004442 -0.000097
10.22398 5.91877 9.07192 0.000329 0.007166 -0.006710
11.57888 6.21367 7.00378 0.003027 -0.005628 -0.004334
3.57138 6.03858 12.54076 -0.018783 0.007643 -0.001540
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 10 DIRECTION 3 : -0.807 0.193 -1.153
rigid augmentation : 0.000 0.000 -0.629
ionic contribution : 0.000 0.000 6.000
Berry contribution : -0.807 0.193 -6.524
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 31/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 34( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12068196
-V(xc)+E(xc) XCENC = 0.14551390
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27254475
---------------------------------------------------
free energy TOTEN = -0.24771281 eV
energy without entropy = -0.24771281
----------------------------------------- Iteration 34( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16624E+01 rms(broyden)= 0.16379E+01
rms(prec ) = 0.17617E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12068196
-V(xc)+E(xc) XCENC = 0.14551390
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24726818
---------------------------------------------------
free energy TOTEN = -0.22243624 eV
energy without entropy = -0.22243624
----------------------------------------- Iteration 34( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483169; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483263; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.79946E+00 rms(broyden)= 0.79702E+00
rms(prec ) = 0.85822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
1.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13024251
-V(xc)+E(xc) XCENC = 0.15645581
PAW double counting = 0.01551995 -0.01553128
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23879035
---------------------------------------------------
free energy TOTEN = -0.21258838 eV
energy without entropy = -0.21258838
----------------------------------------- Iteration 34( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483124; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483307; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.39295E+00 rms(broyden)= 0.39264E+00
rms(prec ) = 0.41480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
0.7519 2.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13776029
-V(xc)+E(xc) XCENC = 0.16409420
PAW double counting = 0.05246194 -0.05248006
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23235075
---------------------------------------------------
free energy TOTEN = -0.20603496 eV
energy without entropy = -0.20603496
----------------------------------------- Iteration 34( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483114; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483318; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11914E+00 rms(broyden)= 0.11902E+00
rms(prec ) = 0.12937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.3260 1.4839 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14042477
-V(xc)+E(xc) XCENC = 0.16736381
PAW double counting = 0.08684320 -0.08687188
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23025645
---------------------------------------------------
free energy TOTEN = -0.20334608 eV
energy without entropy = -0.20334608
----------------------------------------- Iteration 34( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483091; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483340; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.34826E-01 rms(broyden)= 0.34762E-01
rms(prec ) = 0.42370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.4349 1.6481 0.7995 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14004690
-V(xc)+E(xc) XCENC = 0.16698796
PAW double counting = 0.10285774 -0.10289066
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23054469
---------------------------------------------------
free energy TOTEN = -0.20363654 eV
energy without entropy = -0.20363654
----------------------------------------- Iteration 34( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483108; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483323; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14307E-01 rms(broyden)= 0.14279E-01
rms(prec ) = 0.19049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
2.5364 1.8453 1.3118 0.7817 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13999281
-V(xc)+E(xc) XCENC = 0.16682966
PAW double counting = 0.10566303 -0.10569617
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23056102
---------------------------------------------------
free energy TOTEN = -0.20375732 eV
energy without entropy = -0.20375732
----------------------------------------- Iteration 34( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483076; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483355; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.90598E-02 rms(broyden)= 0.90398E-02
rms(prec ) = 0.12286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5425 1.9386 1.3692 0.9301 0.8359 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13995324
-V(xc)+E(xc) XCENC = 0.16674165
PAW double counting = 0.10665779 -0.10669110
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23058244
---------------------------------------------------
free energy TOTEN = -0.20382735 eV
energy without entropy = -0.20382735
----------------------------------------- Iteration 34( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483096; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483336; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.47460E-02 rms(broyden)= 0.47292E-02
rms(prec ) = 0.74776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.5349 2.2441 1.5752 1.2780 0.7835 0.7835 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13994666
-V(xc)+E(xc) XCENC = 0.16672549
PAW double counting = 0.10669510 -0.10672847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23058576
---------------------------------------------------
free energy TOTEN = -0.20384030 eV
energy without entropy = -0.20384030
----------------------------------------- Iteration 34( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483083; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483348; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.28257E-02 rms(broyden)= 0.28198E-02
rms(prec ) = 0.44102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
3.0652 2.4558 1.7123 1.1510 1.1510 0.7947 0.7947 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13995796
-V(xc)+E(xc) XCENC = 0.16672307
PAW double counting = 0.10668170 -0.10671507
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23057318
---------------------------------------------------
free energy TOTEN = -0.20384144 eV
energy without entropy = -0.20384144
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0035 0.00000
2 0.0249 0.00000
3 -0.0055 0.00000
4 0.0098 0.00000
5 0.1228 0.00000
6 0.0295 0.00000
7 0.0189 0.00000
8 -0.1159 0.00000
9 -0.0461 0.00000
10 -0.0196 0.00000
11 -0.1452 0.00000
12 0.0290 0.00000
13 -0.0341 0.00000
14 -0.0582 0.00000
15 0.1200 0.00000
16 0.0596 0.00000
17 -0.0096 0.00000
18 -3.3477 0.00000
19 0.0015 0.00000
20 -0.0433 0.00000
21 -0.0170 0.00000
22 0.0183 0.00000
23 0.0245 0.00000
24 0.0231 0.00000
25 -0.1354 0.00000
26 -0.0093 0.00000
27 -4.4520 0.00000
28 0.0240 0.00000
29 0.0213 0.00000
30 0.0174 0.00000
31 0.0197 0.00000
32 -0.0240 0.00000
33 -0.0362 0.00000
34 -0.0148 0.00000
35 0.0230 0.00000
36 -0.2913 0.00000
37 -0.1123 0.00000
38 0.0135 0.00000
39 0.0425 0.00000
40 0.0158 0.00000
41 0.0121 0.00000
42 -0.0290 0.00000
43 -0.0157 0.00000
44 0.0137 0.00000
45 0.1841 0.00000
46 -0.0287 0.00000
47 0.0171 0.00000
48 0.1378 0.00000
49 0.0130 0.00000
50 -0.0009 0.00000
51 0.0531 0.00000
52 -0.0621 0.00000
53 0.0349 0.00000
54 -0.0662 0.00000
55 0.1614 0.00000
56 -0.0824 0.00000
57 0.0448 0.00000
58 -0.0703 0.00000
59 0.1570 0.00000
60 0.0637 0.00000
61 0.0085 0.00000
62 -0.0194 0.00000
63 -0.0027 0.00000
64 -0.0200 0.00000
65 0.1919 0.00000
66 -0.0339 0.00000
67 -0.0130 0.00000
68 0.0233 0.00000
69 -0.0143 0.00000
70 -0.0107 0.00000
71 0.0063 0.00000
72 0.0573 0.00000
73 -0.0223 0.00000
74 0.0282 0.00000
75 0.1317 0.00000
76 0.0422 0.00000
77 0.0104 0.00000
78 0.0200 0.00000
79 -0.0127 0.00000
80 0.1824 0.00000
81 0.0137 0.00000
82 -0.0558 0.00000
83 -0.0592 0.00000
84 0.0383 0.00000
85 -0.0418 0.00000
86 0.0546 0.00000
87 0.1404 0.00000
88 0.0335 0.00000
89 -0.0501 0.00000
90 -0.0051 0.00000
91 -0.0861 0.00000
92 0.1368 0.00000
93 0.0261 0.00000
94 0.0014 0.00000
95 0.0475 0.00000
96 0.0069 0.00000
97 -0.0499 0.00000
98 0.0633 0.00000
99 -0.0520 0.00000
100 0.1931 0.00000
101 0.0550 0.00000
102 -0.0069 0.00000
103 -0.0030 0.00000
104 0.0832 0.00000
105 -0.0161 0.00000
106 0.0421 0.00000
107 -0.0040 0.00000
108 0.0194 0.00000
109 -0.0189 0.00000
110 -0.0715 0.00000
111 0.0924 0.00000
112 -0.0034 0.00000
113 0.3063 0.00000
114 0.4387 0.00000
115 -0.0215 0.00000
116 0.0005 0.00000
117 0.0210 0.00000
118 0.0205 0.00000
119 0.1253 0.00000
120 -0.0046 0.00000
121 0.0192 0.00000
122 0.0119 0.00000
123 -0.0441 0.00000
124 -0.0056 0.00000
125 -0.0013 0.00000
126 0.2738 0.00000
127 -0.0177 0.00000
128 -0.0542 0.00000
129 0.0746 0.00000
130 -0.0079 0.00000
131 0.0590 0.00000
132 -0.0428 0.00000
133 0.0302 0.00000
134 -0.0349 0.00000
135 -0.0127 0.00000
136 0.0305 0.00000
137 0.0646 0.00000
138 0.0277 0.00000
139 0.0128 0.00000
140 -0.0576 0.00000
141 -0.0064 0.00000
142 0.0359 0.00000
143 -0.0076 0.00000
144 -0.0259 0.00000
145 -0.0035 0.00000
146 0.0358 0.00000
147 -0.0218 0.00000
148 0.0041 0.00000
149 -0.0514 0.00000
150 0.0625 0.00000
151 -0.0415 0.00000
152 0.1949 0.00000
153 0.0409 0.00000
154 0.0704 0.00000
155 0.0110 0.00000
156 0.0361 0.00000
157 0.0454 0.00000
158 -0.0089 0.00000
159 -0.0009 0.00000
160 -0.0314 0.00000
161 -0.0051 0.00000
162 -0.0305 0.00000
163 -0.0051 0.00000
164 0.0272 0.00000
165 0.0482 0.00000
166 0.1807 0.00000
167 -0.0796 0.00000
168 -0.0105 0.00000
169 -0.0097 0.00000
170 -0.0520 0.00000
171 0.0639 0.00000
172 0.0017 0.00000
173 0.0331 0.00000
174 0.0544 0.00000
175 -0.0221 0.00000
176 0.0222 0.00000
177 -0.0283 0.00000
178 -0.0111 0.00000
179 -0.0150 0.00000
180 0.0131 0.00000
181 0.2668 0.00000
182 0.0019 0.00000
183 0.0421 0.00000
184 -0.0112 0.00000
185 0.0165 0.00000
186 -0.0255 0.00000
187 0.0185 0.00000
188 -0.0172 0.00000
189 0.0304 0.00000
190 -0.0274 0.00000
191 -0.0182 0.00000
192 -0.0019 0.00000
193 -0.0067 0.00000
194 -0.0202 0.00000
195 0.0041 0.00000
196 0.0101 0.00000
197 -0.0097 0.00000
198 -0.0317 0.00000
199 -0.0483 0.00000
200 -0.2207 0.00000
201 0.0547 0.00000
202 -0.0409 0.00000
203 -0.0132 0.00000
204 -0.0232 0.00000
205 0.0056 0.00000
206 -0.0214 0.00000
207 -0.0400 0.00000
208 0.0102 0.00000
209 0.0379 0.00000
210 -0.0162 0.00000
211 -0.0359 0.00000
212 -0.2892 0.00000
213 -0.0341 0.00000
214 0.0301 0.00000
215 0.0018 0.00000
216 -0.0553 0.00000
217 0.0365 0.00000
218 -0.0315 0.00000
219 -0.0443 0.00000
220 -0.0187 0.00000
221 -0.0083 0.00000
222 0.0143 0.00000
223 0.0147 0.00000
224 -0.0066 0.00000
225 0.0202 0.00000
226 -0.0095 0.00000
227 -0.0134 0.00000
228 0.0114 0.00000
229 0.0443 0.00000
230 -0.0451 0.00000
231 -0.0191 0.00000
232 -0.0513 0.00000
233 -0.0087 0.00000
234 -0.0119 0.00000
235 -0.0260 0.00000
236 -0.0147 0.00000
237 -0.0065 0.00000
238 0.0258 0.00000
239 0.0023 0.00000
240 -0.0152 0.00000
241 -0.0392 0.00000
242 -0.1086 0.00000
243 0.0073 0.00000
244 0.0039 0.00000
245 -0.0201 0.00000
246 -0.0198 0.00000
247 0.0034 0.00000
248 0.0134 0.00000
249 -0.0438 0.00000
250 0.0010 0.00000
251 0.0243 0.00000
252 -0.0353 0.00000
253 -0.0133 0.00000
254 0.0056 0.00000
255 -0.0227 0.00000
256 -0.0283 0.00000
257 -0.0433 0.00000
258 -0.0448 0.00000
259 0.0176 0.00000
260 0.0700 0.00000
261 -0.0441 0.00000
262 0.0156 0.00000
263 -0.1070 0.00000
264 0.0336 0.00000
265 -0.1063 0.00000
266 -0.0160 0.00000
267 -1.1016 0.00000
268 0.0029 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 11 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
25.08871-28.39802 10.10057
-28.39786 33.99191 -8.36880
10.10110 -8.36903 8.30999
POSITION FORCE-CONSTANT FOR ION 11 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.026355 -0.027759 0.004139
6.91212 12.64202 2.47850 -0.008999 -0.013249 -0.007929
3.30114 13.37095 6.54526 -0.006895 -0.000287 0.011701
1.58211 14.48371 12.77615 0.003932 -0.000880 0.002865
5.66537 1.17627 10.96933 -0.016329 -0.006818 0.005177
5.21834 4.06796 1.48534 0.030220 0.081756 0.014948
3.10052 6.07421 7.38022 -0.030739 0.021290 -0.000145
7.00621 4.35706 5.61532 -0.026935 -0.004328 0.013548
7.95648 3.23705 10.79214 -0.086369 -0.015705 -0.202637
10.46410 4.64492 1.65089 0.516796 -0.336104 0.055140
7.14046 7.15171 14.59836 -30.622982 33.094480 -9.301699
7.56563 8.55524 5.89892 -0.013323 0.031714 0.165959
7.08709 11.41785 5.56091 -0.007005 0.007707 0.004270
7.87589 14.15857 9.20561 -0.007241 -0.000854 0.011584
12.55273 0.37948 6.64386 0.011452 0.001354 -0.007438
2.68650 0.52679 2.77040 0.003938 -0.002796 -0.006196
0.46815 11.32224 4.06449 0.009930 0.006654 -0.005166
4.82497 10.05974 14.58369 0.033946 -0.080790 -0.005246
3.88877 7.78641 10.68470 0.040143 -0.020922 0.024929
0.24402 8.81852 8.03446 0.016265 -0.000440 0.016943
12.14378 9.39982 0.59570 0.005981 -0.000882 -0.011169
9.96516 0.75406 1.54958 0.019506 -0.040964 0.004815
14.38940 14.31921 1.27489 0.017033 -0.006325 -0.002437
14.08625 5.15619 4.15751 0.014002 0.001427 0.005483
3.26092 6.85370 0.04397 0.161660 0.031524 0.046368
1.46944 5.54052 10.95839 0.019694 0.014359 0.052531
11.87646 7.09844 13.40931 0.027734 0.003133 -0.004214
9.80663 13.22778 12.20053 -0.014127 0.003729 -0.000615
14.26176 12.03870 12.26813 0.045625 -0.013284 -0.000547
13.56389 3.49200 11.05340 0.002539 -0.003089 0.005538
6.94073 1.39539 3.23779 0.015930 0.040767 0.000470
6.69807 13.76927 2.91821 0.012261 0.018392 -0.003167
5.73006 14.19730 3.98090 -0.003596 0.000424 0.003989
4.89931 13.43949 4.79360 -0.002911 0.000986 0.001960
4.14177 14.13787 5.74256 0.006652 0.002360 -0.005145
3.08834 13.71051 7.86363 0.004148 -0.001426 -0.007663
1.84945 13.32218 8.40267 -0.002879 -0.001465 0.005024
1.54259 13.57888 9.74126 -0.003477 -0.003337 -0.002081
2.49606 14.22376 10.52246 0.001195 0.001977 0.005783
2.52949 -0.01532 12.00083 -0.015517 -0.003382 -0.006505
4.56728 0.65488 11.07201 0.025381 0.008190 -0.020347
3.72340 14.60059 9.97406 -0.002411 0.001851 0.001345
4.05908 14.35418 8.65308 0.001575 0.002060 -0.000542
4.22965 0.85440 5.88760 -0.000402 0.000024 0.000340
5.07414 1.59449 5.05825 -0.001630 -0.003249 -0.000166
5.88016 0.90440 4.16291 -0.004780 -0.006636 0.003281
4.04391 1.46060 13.38077 -0.003567 -0.000376 -0.003635
3.08155 2.32560 13.91170 -0.005599 -0.008036 -0.013447
3.39216 3.15733 14.98597 0.007604 0.014943 0.009969
5.32635 1.42589 13.94171 -0.007557 -0.002930 -0.003489
5.73010 2.34468 -0.02139 0.009286 0.007035 0.016517
4.76818 3.21885 0.50108 -0.028702 -0.085732 -0.069292
4.36192 4.78614 2.30430 0.002935 -0.021539 0.010659
4.74635 6.09826 2.58849 -0.077458 -0.030134 -0.014766
3.95336 6.87997 3.42936 0.006530 0.039478 -0.004915
3.22089 4.22932 2.89355 -0.000223 0.009737 0.010688
2.42816 5.03247 3.72017 0.004162 -0.004423 -0.005009
2.77735 6.36095 3.98043 0.014319 -0.002841 -0.004412
4.18722 5.48975 7.34636 0.037444 -0.018445 0.018699
6.16769 4.66812 6.44669 0.042591 -0.012798 -0.013633
6.18888 4.44474 7.91424 0.005095 -0.002619 0.003379
7.18922 3.89859 8.69198 -0.017087 0.005902 -0.021631
6.93271 3.79430 10.06494 0.100605 -0.064134 0.073269
8.27940 3.64007 12.06486 0.103951 0.019794 0.032796
9.16911 2.78014 12.73449 -0.070381 0.046977 0.007257
9.65997 3.11174 13.99701 0.096151 -0.008977 -0.002242
9.20100 4.28941 14.57782 -0.303811 -0.085594 -0.440039
9.59567 4.97547 0.85859 -1.166611 1.139709 0.884032
7.91384 6.23031 14.83245 28.202028 -27.147550 5.785272
8.29243 5.11441 13.92044 0.401802 -2.995404 -0.299595
7.83424 4.84145 12.64225 0.101060 0.060645 0.268136
5.68755 4.15554 10.61083 -0.036551 0.022304 -0.016694
4.69421 4.71898 9.80326 0.005673 -0.007480 0.012722
4.97468 4.88772 8.45116 -0.020233 0.015427 -0.027510
8.50706 6.78048 2.23805 0.122971 -0.283738 -0.541729
8.71780 6.08333 3.43724 -0.046291 0.080141 0.159221
8.48207 6.70954 4.65263 0.004058 -0.022999 -0.038155
8.03896 8.10350 2.27579 -0.038270 0.086882 0.036481
7.76342 8.71700 3.50377 -0.053440 0.009085 0.158834
7.98211 8.00951 4.68533 0.018975 0.064316 -0.125699
8.48382 8.75262 6.90546 -0.051191 0.002352 -0.079485
7.97079 8.86115 8.20508 0.005529 0.004807 0.017226
8.83820 9.11272 9.26833 -0.002267 -0.002463 -0.007858
9.85753 8.89302 6.67462 0.019222 0.002863 0.010366
10.71366 9.14193 7.75034 -0.008722 -0.001366 -0.007321
10.21227 9.25451 9.04918 0.003168 0.002001 0.012664
7.67737 12.20295 6.28514 0.000327 -0.013494 -0.015249
8.06017 13.58301 8.14076 0.003914 -0.002734 -0.009175
9.22149 13.69194 7.21567 -0.004991 -0.000631 0.001445
10.38020 14.42573 7.36775 0.001255 0.001523 0.001548
11.34088 14.32653 6.35053 -0.009222 -0.004911 -0.000106
13.70055 0.20899 5.88957 -0.013832 -0.002125 0.006638
14.41266 1.38070 5.59799 0.004305 0.005933 -0.002044
0.50689 1.37485 4.87741 -0.004414 0.001734 0.003532
0.89014 0.13834 4.37228 0.007081 -0.006004 -0.006215
1.85046 14.46794 3.30568 -0.013861 0.017213 0.009028
0.77016 12.50477 3.97863 -0.022931 -0.009348 0.017671
0.15316 13.65735 4.68623 0.001612 -0.003030 -0.004091
14.07981 13.63040 5.41563 -0.001876 -0.002301 0.000271
11.08902 13.57298 5.18823 -0.002166 0.000430 0.002631
9.90671 12.83559 5.05902 -0.001674 -0.001302 -0.001983
8.98540 12.88315 6.09810 -0.003366 -0.001001 0.001453
2.53959 12.30345 2.22215 -0.007970 0.005636 0.010422
2.76837 12.82412 0.94389 -0.000020 -0.002486 0.003902
3.56150 12.12014 0.04317 0.012747 -0.016212 -0.010508
3.06214 11.05144 2.57489 -0.006179 -0.000758 0.009682
3.84682 10.34344 1.66831 0.002609 0.019225 -0.027406
4.12117 10.89201 0.41539 -0.067971 0.040830 0.073981
5.56852 10.75286 13.63444 0.043251 0.047079 -0.047282
5.59821 10.24674 12.33514 0.011911 0.008615 0.024468
6.27419 10.96686 11.34448 0.010701 0.002776 -0.021772
6.27762 11.90970 13.97679 -0.007253 -0.001542 0.005927
6.94292 12.61267 12.97587 -0.000079 0.000614 0.001674
6.92543 12.16247 11.65160 -0.012137 -0.007933 0.001468
2.82875 8.29661 10.33235 -0.060631 0.023934 -0.035305
1.00545 8.81435 8.99186 -0.029345 0.011209 -0.015772
0.87473 9.57527 10.27686 -0.005562 0.004054 0.001328
-0.09717 10.47686 10.67909 0.003237 -0.005651 -0.001857
0.08321 11.03714 11.94725 -0.023884 0.023688 0.003549
11.81085 10.60756 0.81083 0.003291 0.003622 0.001214
10.42125 10.98336 0.99240 -0.006928 -0.008527 -0.006594
10.01553 12.29487 1.14956 0.006109 0.006326 -0.000098
11.00547 13.29140 1.18374 0.003811 -0.026990 -0.005270
10.96967 0.03771 1.47311 -0.026667 0.060634 0.003031
13.17063 14.19057 1.27849 -0.033001 0.023771 0.004336
12.37050 12.95575 1.07228 -0.003892 -0.000065 -0.002548
12.80289 11.66590 0.87605 -0.004391 -0.002025 -0.000896
1.14977 10.72694 12.78773 0.005274 -0.001601 0.005032
2.11444 9.80681 12.35906 -0.011961 0.003700 -0.006851
1.96471 9.25383 11.09174 0.006374 -0.006589 -0.001780
12.65326 1.80622 2.13596 0.003661 0.024512 0.011015
11.92242 2.32507 3.21704 0.006373 0.004513 -0.004731
12.35149 3.48152 3.86024 0.002870 -0.004464 -0.002158
13.78462 2.48652 1.66817 -0.001897 -0.001060 0.002192
14.21258 3.64397 2.31597 -0.007339 -0.006403 0.003902
13.51432 4.12208 3.42627 -0.016263 -0.015311 -0.005514
13.50946 6.42405 4.17306 -0.015043 0.023563 -0.001159
14.15713 7.37183 4.97322 0.004130 -0.002090 0.001277
13.68610 8.68316 4.99563 -0.002466 0.005183 0.001881
12.37927 6.76056 3.42820 0.006291 -0.009980 -0.004233
11.91624 8.07973 3.46959 0.000837 -0.000533 -0.002299
12.57043 9.04474 4.23638 0.003826 -0.000360 0.003257
2.34538 6.46776 14.23056 -0.163581 -0.046255 -0.140168
1.48648 5.87785 12.13822 -0.104015 -0.015207 -0.084459
0.34626 6.23312 13.03324 0.012189 -0.003521 -0.013482
14.03503 6.35318 12.63878 0.005278 -0.006340 -0.006589
13.22458 6.80352 13.68480 -0.038673 0.011872 0.001763
11.58158 8.39329 13.09957 0.013561 -0.012056 0.007981
10.22089 8.73474 12.99915 -0.019393 -0.008045 -0.000275
9.83325 10.04746 12.72480 0.013729 -0.009474 0.000931
10.82037 11.00515 12.49955 -0.006077 0.013581 -0.003106
10.72419 12.44145 12.28699 0.014760 -0.006212 0.000530
12.95419 11.85347 12.33929 -0.039322 -0.007713 0.006145
12.18712 10.64325 12.56205 0.008789 0.010123 0.001200
12.59181 9.35428 12.87324 -0.009293 -0.000661 0.003251
13.78425 7.08179 -0.03977 -0.007649 0.006007 0.008661
0.11272 6.97309 0.32893 -0.001653 0.005179 0.007626
0.85837 6.52483 14.30418 0.035529 0.000203 0.015449
12.49985 14.25050 11.88808 -0.001067 0.003586 0.000933
11.90637 0.20260 10.89610 -0.000218 0.005314 -0.000012
12.21772 1.51578 10.56583 0.001474 -0.002564 0.000671
13.54070 0.25004 12.69649 0.000829 0.001359 0.000175
13.84027 1.56722 12.37613 -0.001771 -0.003574 -0.002867
13.18604 2.20295 11.31038 -0.004057 -0.001807 0.002265
12.99325 4.16509 9.96157 -0.008418 0.006265 -0.006105
13.76992 4.33156 8.81709 -0.002225 0.001199 0.001086
13.24817 5.06478 7.74887 -0.000671 0.001804 0.000039
11.71902 4.72503 10.07098 -0.003872 0.000529 0.008527
11.21029 5.45849 8.99476 0.002126 0.000644 -0.000865
11.97062 5.62471 7.83358 -0.003241 0.004572 -0.002578
7.40491 0.25079 2.56876 -0.014560 -0.025145 0.003989
3.74150 0.68340 12.22432 -0.005682 0.001992 0.013291
4.93806 5.29270 6.18987 -0.025353 0.010679 -0.008845
8.71178 6.09204 1.00750 3.059058 -3.811796 3.377447
7.19766 12.67306 7.52703 -0.004867 0.003084 0.009292
1.77398 13.05396 3.15375 0.016074 -0.007745 -0.014576
2.19321 8.09301 9.11103 0.030015 -0.007318 0.024718
12.30368 0.54365 1.58527 0.006208 -0.023356 -0.002285
2.62996 6.02880 12.92544 0.062286 0.019078 0.088137
12.14735 12.90559 12.18585 -0.006870 -0.003369 -0.002583
4.86019 12.35332 4.72842 0.001613 -0.000328 0.002644
1.13250 12.83212 7.74347 -0.001706 0.001090 0.000505
0.57038 13.31026 10.15313 -0.001921 0.001551 -0.000004
5.09487 -0.01510 8.31758 -0.000654 0.000584 0.000026
3.57998 1.35851 6.60310 -0.001024 0.000317 0.000465
5.10068 2.68095 5.10130 0.002539 0.000685 0.003457
2.72285 3.91092 0.36041 -0.009563 -0.004957 0.002533
2.08404 2.35968 13.47442 -0.002052 -0.001100 0.002226
6.07944 0.75522 13.53267 0.002053 0.006961 0.000899
6.72918 2.34649 0.41405 0.005586 0.002501 -0.002500
4.25784 7.90367 3.65190 0.002032 -0.002597 0.004733
5.64719 6.50148 2.12867 0.028481 -0.004865 0.104668
2.95976 3.18537 2.70970 0.001631 0.000528 -0.000067
1.52270 4.62496 4.17014 -0.003278 0.002617 -0.002668
2.15269 6.97584 4.62705 0.002478 0.000508 -0.000752
8.25551 0.28734 1.98320 0.010431 0.005206 -0.002748
8.13926 3.56649 8.27408 -0.001590 0.001191 0.003018
9.46187 1.85509 12.23692 -0.011471 -0.000254 -0.009319
10.34901 2.45671 14.52929 0.033988 0.006752 -0.024486
7.16085 5.52639 12.13056 -0.063411 -0.032609 -0.097599
5.49570 3.96558 11.66608 0.005262 -0.011468 -0.007748
3.72219 5.00149 10.21158 -0.002008 -0.003426 -0.006214
8.63381 6.16078 5.57990 -0.002103 0.002993 0.018810
9.02101 5.04087 3.42646 0.017744 0.012212 -0.044373
7.84003 8.63836 1.35011 0.087693 0.103737 0.174274
7.37174 9.73422 3.54705 -0.006931 0.001253 0.012908
8.43259 9.19370 10.27763 0.003541 0.001736 0.002431
6.89787 8.73831 8.36307 -0.002767 -0.001289 -0.004450
10.25872 8.80031 5.66577 -0.008582 -0.004046 0.000225
11.78514 9.23388 7.56028 -0.000906 0.000446 0.000810
10.88532 9.43616 9.88795 -0.001159 -0.000488 0.001263
4.64877 5.64588 5.27345 0.012932 -0.006331 0.026823
10.62636 0.37756 8.29535 -0.001917 0.001135 0.000394
14.03329 2.32655 5.98311 -0.002497 0.000831 -0.001635
1.03854 2.28638 4.60646 -0.004358 -0.000525 0.000446
13.56774 12.70820 5.68768 -0.002562 -0.000347 -0.000154
11.81855 13.55399 4.38142 -0.002292 0.000726 -0.000764
9.72032 12.24179 4.16304 -0.001562 -0.002331 0.001440
3.67200 12.46162 14.08477 -0.003019 0.001436 -0.000361
2.33415 13.77784 0.65058 -0.002151 -0.000788 0.000008
2.85322 10.63172 3.55751 -0.001459 0.001569 -0.000083
4.26262 9.36874 1.91797 -0.006243 0.004843 0.019872
6.28170 10.58305 10.32209 0.001497 -0.000109 0.001858
5.09212 9.31040 12.09925 -0.025041 0.008568 -0.024699
6.37062 12.33586 -0.01487 -0.000370 0.002196 0.003644
7.49950 13.51455 13.22862 0.000444 -0.001664 -0.000203
7.42767 12.74449 10.88105 -0.000413 0.001802 -0.003175
6.32610 12.35425 7.93937 0.001281 0.000259 -0.003315
14.09941 10.70405 9.93707 -0.001671 -0.000656 0.001076
9.69430 10.17071 0.99738 0.001722 -0.005526 0.008909
8.95790 12.53447 1.28500 0.000790 0.001513 0.002752
13.86131 11.40731 0.81621 -0.001740 0.000000 0.000475
1.23233 11.21786 13.75728 -0.005067 0.000412 -0.001362
2.95460 9.54994 13.00470 -0.009612 0.007293 -0.003258
11.79829 3.87515 4.71360 -0.004589 0.002596 -0.006864
11.02209 1.81923 3.56058 -0.002869 0.006884 -0.003336
14.34810 2.09183 0.82552 -0.003581 0.001034 -0.001128
0.07040 4.21031 2.08127 -0.003406 0.000502 -0.002015
14.21254 9.42091 5.59919 -0.002196 0.000766 0.000892
-0.01132 7.12463 5.66532 -0.000995 0.000089 0.004238
11.86196 6.01477 2.82423 -0.032606 -0.016107 -0.019626
11.04183 8.34732 2.87706 -0.006406 -0.010015 0.002099
12.21940 10.07763 4.23454 -0.001789 0.001509 0.002237
2.50486 7.36566 8.43984 0.005337 -0.011021 -0.010567
13.63405 6.19054 11.63898 -0.002477 -0.002885 -0.000288
9.47047 7.96753 13.18466 0.053317 0.030679 -0.022598
8.77757 10.32005 12.69877 0.006066 0.005270 -0.003008
13.63994 9.08419 12.96413 -0.003339 0.000928 0.001122
13.09780 7.43104 0.72829 -0.007540 -0.006413 0.003914
0.51208 7.18301 1.32213 -0.008417 0.000051 0.002254
11.71525 2.00915 9.73547 -0.002604 0.000874 0.002760
11.07275 14.34952 10.27307 -0.001607 0.001324 0.001134
14.00163 14.44519 13.44824 -0.003681 0.001004 0.001355
14.59555 2.11545 12.93824 -0.004624 0.000391 0.002491
13.84873 5.21437 6.85150 -0.002991 0.000631 -0.001361
14.77693 3.91491 8.78749 -0.001304 -0.001428 -0.001318
11.14427 4.59156 10.98905 -0.005143 -0.003257 0.001940
10.22398 5.91877 9.07192 -0.001291 -0.000760 -0.000288
11.57888 6.21367 7.00378 -0.002213 -0.001400 -0.001159
3.57138 6.03858 12.54076 -0.045485 -0.014771 -0.039404
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 11 DIRECTION 1 : -0.951 0.444 -0.321
rigid augmentation : -0.627 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.324 0.444 -0.321
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 32/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 35( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788734E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788804E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12123146
-V(xc)+E(xc) XCENC = 0.14182494
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27151260
---------------------------------------------------
free energy TOTEN = -0.25091912 eV
energy without entropy = -0.25091912
----------------------------------------- Iteration 35( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788734E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788804E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17494E+01 rms(broyden)= 0.17271E+01
rms(prec ) = 0.18568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12123146
-V(xc)+E(xc) XCENC = 0.14182494
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24871136
---------------------------------------------------
free energy TOTEN = -0.22811788 eV
energy without entropy = -0.22811788
----------------------------------------- Iteration 35( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483184; 870.000000 electrons
Band energy:-0.788749E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483247; 870.000000 electrons
Band energy:-0.788789E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.85253E+00 rms(broyden)= 0.85013E+00
rms(prec ) = 0.91504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
1.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12973548
-V(xc)+E(xc) XCENC = 0.15175541
PAW double counting = 0.02223744 -0.02225292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24112725
---------------------------------------------------
free energy TOTEN = -0.21912280 eV
energy without entropy = -0.21912280
----------------------------------------- Iteration 35( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483159; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483272; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.44556E+00 rms(broyden)= 0.44526E+00
rms(prec ) = 0.46907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
0.7501 2.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13691970
-V(xc)+E(xc) XCENC = 0.15900618
PAW double counting = 0.07297860 -0.07300453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23498398
---------------------------------------------------
free energy TOTEN = -0.21292342 eV
energy without entropy = -0.21292342
----------------------------------------- Iteration 35( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483109; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483322; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12455E+00 rms(broyden)= 0.12441E+00
rms(prec ) = 0.13580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.3610 1.4418 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13983780
-V(xc)+E(xc) XCENC = 0.16282230
PAW double counting = 0.12643332 -0.12647562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23275934
---------------------------------------------------
free energy TOTEN = -0.20981714 eV
energy without entropy = -0.20981714
----------------------------------------- Iteration 35( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483088; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483343; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37583E-01 rms(broyden)= 0.37511E-01
rms(prec ) = 0.45461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.4295 1.6230 0.8010 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13950261
-V(xc)+E(xc) XCENC = 0.16265941
PAW double counting = 0.14724250 -0.14729025
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23304999
---------------------------------------------------
free energy TOTEN = -0.20994094 eV
energy without entropy = -0.20994094
----------------------------------------- Iteration 35( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483047; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483384; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16084E-01 rms(broyden)= 0.16055E-01
rms(prec ) = 0.21129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.5247 1.9048 1.3218 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13944271
-V(xc)+E(xc) XCENC = 0.16251317
PAW double counting = 0.15051831 -0.15056624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23307520
---------------------------------------------------
free energy TOTEN = -0.21005267 eV
energy without entropy = -0.21005267
----------------------------------------- Iteration 35( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483064; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483368; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10143E-01 rms(broyden)= 0.10121E-01
rms(prec ) = 0.13708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.5368 2.0146 1.3746 0.8576 0.8576 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13939543
-V(xc)+E(xc) XCENC = 0.16242317
PAW double counting = 0.15190467 -0.15195280
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23310417
---------------------------------------------------
free energy TOTEN = -0.21012456 eV
energy without entropy = -0.21012456
----------------------------------------- Iteration 35( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483033; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483398; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.50977E-02 rms(broyden)= 0.50789E-02
rms(prec ) = 0.81543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
2.5295 2.2843 1.5321 1.2971 0.7858 0.7858 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13938415
-V(xc)+E(xc) XCENC = 0.16240552
PAW double counting = 0.15199344 -0.15204167
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23311210
---------------------------------------------------
free energy TOTEN = -0.21013895 eV
energy without entropy = -0.21013895
----------------------------------------- Iteration 35( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483034; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483398; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.31303E-02 rms(broyden)= 0.31243E-02
rms(prec ) = 0.50005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
2.9840 2.4443 1.7026 1.1200 1.1200 0.8066 0.8066 0.5133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13938999
-V(xc)+E(xc) XCENC = 0.16240090
PAW double counting = 0.15198840 -0.15203662
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23310483
---------------------------------------------------
free energy TOTEN = -0.21014214 eV
energy without entropy = -0.21014214
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0285 0.00000
2 -0.0165 0.00000
3 -0.0036 0.00000
4 0.0576 0.00000
5 -0.2479 0.00000
6 -0.0345 0.00000
7 0.0338 0.00000
8 0.0021 0.00000
9 0.0327 0.00000
10 -0.0102 0.00000
11 0.1871 0.00000
12 -0.0107 0.00000
13 -0.0169 0.00000
14 0.0066 0.00000
15 -0.0669 0.00000
16 -0.0558 0.00000
17 0.0120 0.00000
18 3.8716 0.00000
19 0.0284 0.00000
20 0.0358 0.00000
21 -0.0106 0.00000
22 -0.0120 0.00000
23 -0.0329 0.00000
24 -0.0348 0.00000
25 0.0534 0.00000
26 0.0103 0.00000
27 5.2706 0.00000
28 0.0024 0.00000
29 -0.0233 0.00000
30 0.0316 0.00000
31 0.0547 0.00000
32 -0.0091 0.00000
33 0.0277 0.00000
34 0.0180 0.00000
35 -0.0061 0.00000
36 0.0429 0.00000
37 0.7225 0.00000
38 -0.0522 0.00000
39 -0.0174 0.00000
40 -0.0166 0.00000
41 0.0695 0.00000
42 0.0389 0.00000
43 -0.0035 0.00000
44 -0.0066 0.00000
45 -0.3534 0.00000
46 0.0217 0.00000
47 -0.0055 0.00000
48 -0.2646 0.00000
49 0.0108 0.00000
50 -0.0121 0.00000
51 -0.0275 0.00000
52 -0.0083 0.00000
53 -0.0352 0.00000
54 0.0920 0.00000
55 -0.1048 0.00000
56 0.0057 0.00000
57 -0.0119 0.00000
58 0.1212 0.00000
59 -0.1098 0.00000
60 -0.0430 0.00000
61 0.0581 0.00000
62 0.0421 0.00000
63 0.0074 0.00000
64 -0.0051 0.00000
65 -0.3088 0.00000
66 0.0435 0.00000
67 0.0896 0.00000
68 -0.0075 0.00000
69 0.0428 0.00000
70 -0.0026 0.00000
71 0.0005 0.00000
72 -0.1275 0.00000
73 0.0105 0.00000
74 -0.0728 0.00000
75 -0.2559 0.00000
76 -0.0059 0.00000
77 -0.0014 0.00000
78 -0.0149 0.00000
79 -0.0094 0.00000
80 -0.3751 0.00000
81 0.0060 0.00000
82 -0.0077 0.00000
83 0.0838 0.00000
84 -0.0474 0.00000
85 -0.0164 0.00000
86 -0.0558 0.00000
87 -0.1346 0.00000
88 0.0145 0.00000
89 0.0712 0.00000
90 0.0308 0.00000
91 0.0126 0.00000
92 -0.0263 0.00000
93 0.0547 0.00000
94 0.0616 0.00000
95 -0.0153 0.00000
96 0.0199 0.00000
97 -0.0056 0.00000
98 -0.0502 0.00000
99 0.0858 0.00000
100 -0.1901 0.00000
101 -0.0259 0.00000
102 0.0395 0.00000
103 0.0177 0.00000
104 -0.1132 0.00000
105 -0.0124 0.00000
106 -0.0628 0.00000
107 0.0604 0.00000
108 -0.0047 0.00000
109 -0.0090 0.00000
110 0.0296 0.00000
111 -0.1748 0.00000
112 0.0100 0.00000
113 -0.3820 0.00000
114 -0.5463 0.00000
115 0.0287 0.00000
116 0.0162 0.00000
117 0.0130 0.00000
118 0.0144 0.00000
119 -0.1715 0.00000
120 -0.0225 0.00000
121 0.0019 0.00000
122 0.0068 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 11 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
-29.12149 34.92557 -7.91680
34.92578-43.70726 7.68578
-7.91702 7.68600 -5.64050
POSITION FORCE-CONSTANT FOR ION 11 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.026014 0.044702 -0.010087
6.91212 12.64202 2.47850 -0.001703 0.040926 0.019538
3.30114 13.37095 6.54526 0.004137 0.002930 -0.005141
1.58211 14.48371 12.77615 0.007403 0.007795 -0.008667
5.66537 1.17627 10.96933 0.017502 0.014174 -0.001082
5.21834 4.06796 1.48534 -0.002624 -0.035436 -0.012580
3.10052 6.07421 7.38022 0.041408 -0.033911 0.002533
7.00621 4.35706 5.61532 0.009675 0.001008 0.002297
7.95648 3.23705 10.79214 0.111031 0.008182 0.304485
10.46410 4.64492 1.65089 -0.233489 0.348550 -0.187041
7.14046 7.15171 14.59836 33.094562 -43.055376 8.015653
7.56563 8.55524 5.89892 0.026125 -0.035271 -0.123027
7.08709 11.41785 5.56091 0.006802 0.002457 0.002773
7.87589 14.15857 9.20561 0.003597 0.007646 -0.009371
12.55273 0.37948 6.64386 -0.002017 0.004566 0.005899
2.68650 0.52679 2.77040 0.001892 0.012652 0.001077
0.46815 11.32224 4.06449 -0.007374 -0.000619 0.005242
4.82497 10.05974 14.58369 -0.054493 0.078838 0.027671
3.88877 7.78641 10.68470 -0.029126 0.000919 -0.017491
0.24402 8.81852 8.03446 -0.010669 -0.004174 -0.014023
12.14378 9.39982 0.59570 0.009868 0.015090 0.024823
9.96516 0.75406 1.54958 -0.056702 0.084500 -0.009413
14.38940 14.31921 1.27489 -0.001655 0.017232 0.003707
14.08625 5.15619 4.15751 -0.006682 -0.015308 -0.004559
3.26092 6.85370 0.04397 -0.059176 -0.026293 -0.020478
1.46944 5.54052 10.95839 -0.006221 -0.012810 -0.027690
11.87646 7.09844 13.40931 0.030793 -0.077704 0.021979
9.80663 13.22778 12.20053 0.004372 0.020637 -0.001519
14.26176 12.03870 12.26813 -0.024054 0.013215 -0.004356
13.56389 3.49200 11.05340 0.001508 0.020651 -0.009980
6.94073 1.39539 3.23779 -0.012959 -0.074229 -0.003045
6.69807 13.76927 2.91821 -0.010766 -0.061944 -0.005387
5.73006 14.19730 3.98090 0.000621 0.000633 -0.001191
4.89931 13.43949 4.79360 0.001936 -0.000637 -0.002216
4.14177 14.13787 5.74256 -0.005502 -0.002893 0.003602
3.08834 13.71051 7.86363 -0.001516 0.000081 0.002268
1.84945 13.32218 8.40267 0.000162 0.001664 -0.000914
1.54259 13.57888 9.74126 -0.000869 0.000889 0.000370
2.49606 14.22376 10.52246 0.001330 0.000012 -0.000772
2.52949 -0.01532 12.00083 -0.014482 -0.013111 0.004740
4.56728 0.65488 11.07201 -0.028829 -0.021694 0.011566
3.72340 14.60059 9.97406 0.002392 -0.000430 0.001830
4.05908 14.35418 8.65308 -0.001071 -0.000139 -0.000154
4.22965 0.85440 5.88760 -0.001764 0.000061 0.000955
5.07414 1.59449 5.05825 -0.000086 -0.000503 0.000529
5.88016 0.90440 4.16291 0.003937 0.006393 -0.002496
4.04391 1.46060 13.38077 -0.000467 -0.007423 -0.007245
3.08155 2.32560 13.91170 0.002963 0.001475 0.007267
3.39216 3.15733 14.98597 -0.004009 -0.006997 -0.002653
5.32635 1.42589 13.94171 0.006351 -0.002512 -0.006977
5.73010 2.34468 -0.02139 -0.008393 0.005428 -0.014312
4.76818 3.21885 0.50108 0.005750 0.033801 0.029967
4.36192 4.78614 2.30430 -0.013369 0.021155 0.010250
4.74635 6.09826 2.58849 0.030709 0.001825 -0.000546
3.95336 6.87997 3.42936 0.001202 -0.008945 0.004357
3.22089 4.22932 2.89355 0.000640 -0.008737 -0.006829
2.42816 5.03247 3.72017 -0.002205 0.000723 0.001635
2.77735 6.36095 3.98043 -0.003121 -0.003127 0.000174
4.18722 5.48975 7.34636 -0.057275 0.033732 -0.042445
6.16769 4.66812 6.44669 -0.019086 0.006667 -0.017537
6.18888 4.44474 7.91424 -0.013228 0.005293 0.005592
7.18922 3.89859 8.69198 0.023114 -0.008879 0.034760
6.93271 3.79430 10.06494 -0.142046 0.094285 -0.119308
8.27940 3.64007 12.06486 0.005775 -0.049999 -0.230859
9.16911 2.78014 12.73449 -0.029166 -0.047340 -0.068541
9.65997 3.11174 13.99701 -0.091469 0.236771 -0.027797
9.20100 4.28941 14.57782 0.203766 0.108365 0.699945
9.59567 4.97547 0.85859 0.348908 -1.255610 -0.125727
7.91384 6.23031 14.83245 -26.444255 39.173162 -5.640480
8.29243 5.11441 13.92044 -3.466687 3.325560 0.377094
7.83424 4.84145 12.64225 -0.123170 -0.089834 -0.433767
5.68755 4.15554 10.61083 0.051135 -0.022102 0.006911
4.69421 4.71898 9.80326 -0.013654 0.010470 -0.018396
4.97468 4.88772 8.45116 0.031984 -0.025086 0.039167
8.50706 6.78048 2.23805 -0.024339 0.471957 0.333794
8.71780 6.08333 3.43724 0.101641 -0.128712 -0.126500
8.48207 6.70954 4.65263 0.022058 -0.020427 0.026270
8.03896 8.10350 2.27579 -0.013300 0.434367 0.077776
7.76342 8.71700 3.50377 0.087857 -0.156015 0.001810
7.98211 8.00951 4.68533 -0.051162 0.001905 0.096069
8.48382 8.75262 6.90546 0.030851 -0.012337 0.072738
7.97079 8.86115 8.20508 0.003630 -0.003869 -0.014651
8.83820 9.11272 9.26833 -0.006434 0.004673 0.020648
9.85753 8.89302 6.67462 -0.014900 -0.003501 -0.013398
10.71366 9.14193 7.75034 0.003813 0.000405 0.007957
10.21227 9.25451 9.04918 -0.000389 -0.002174 -0.012104
7.67737 12.20295 6.28514 -0.004774 0.000838 0.006003
8.06017 13.58301 8.14076 -0.005211 -0.007221 0.003061
9.22149 13.69194 7.21567 0.001399 -0.001693 -0.000379
10.38020 14.42573 7.36775 -0.000051 -0.001294 -0.002906
11.34088 14.32653 6.35053 -0.000415 -0.001488 -0.000757
13.70055 0.20899 5.88957 0.007170 0.002346 -0.002778
14.41266 1.38070 5.59799 -0.004380 -0.004486 0.002674
0.50689 1.37485 4.87741 0.002300 -0.004722 -0.002518
0.89014 0.13834 4.37228 -0.006049 0.006731 0.004467
1.85046 14.46794 3.30568 0.001882 -0.034363 -0.003507
0.77016 12.50477 3.97863 0.017260 0.004095 -0.018240
0.15316 13.65735 4.68623 -0.004932 0.003871 0.005682
14.07981 13.63040 5.41563 0.002925 0.001095 -0.001411
11.08902 13.57298 5.18823 0.002695 0.001705 -0.000119
9.90671 12.83559 5.05902 -0.000928 -0.001394 -0.001238
8.98540 12.88315 6.09810 0.005355 0.002529 -0.000493
2.53959 12.30345 2.22215 0.007401 -0.005309 -0.010011
2.76837 12.82412 0.94389 0.001793 -0.001324 -0.005712
3.56150 12.12014 0.04317 -0.019209 0.023850 0.014833
3.06214 11.05144 2.57489 0.005640 -0.002022 -0.009270
3.84682 10.34344 1.66831 -0.012472 -0.012090 0.027383
4.12117 10.89201 0.41539 0.090204 -0.059247 -0.101602
5.56852 10.75286 13.63444 -0.019760 -0.041954 0.015125
5.59821 10.24674 12.33514 -0.019881 0.018183 -0.012865
6.27419 10.96686 11.34448 -0.026659 -0.007274 0.029732
6.27762 11.90970 13.97679 -0.008259 -0.008328 -0.010052
6.94292 12.61267 12.97587 -0.011049 -0.005632 -0.003854
6.92543 12.16247 11.65160 0.010608 0.008154 0.001901
2.82875 8.29661 10.33235 0.038234 -0.005241 0.034536
1.00545 8.81435 8.99186 0.013252 0.001263 0.017848
0.87473 9.57527 10.27686 0.003207 -0.003571 -0.003478
-0.09717 10.47686 10.67909 -0.003265 0.004502 -0.000613
0.08321 11.03714 11.94725 0.010936 -0.012129 0.002280
11.81085 10.60756 0.81083 -0.005180 -0.008726 -0.004579
10.42125 10.98336 0.99240 -0.023398 -0.013138 0.012827
10.01553 12.29487 1.14956 0.000208 -0.021174 -0.000568
11.00547 13.29140 1.18374 -0.010777 0.070977 0.013040
10.96967 0.03771 1.47311 0.054112 -0.146264 -0.010986
13.17063 14.19057 1.27849 0.016114 -0.054192 -0.009104
12.37050 12.95575 1.07228 0.015265 0.009438 0.005253
12.80289 11.66590 0.87605 0.009549 0.006370 0.002758
1.14977 10.72694 12.78773 -0.005455 0.000249 -0.005321
2.11444 9.80681 12.35906 0.011026 -0.003796 0.007783
1.96471 9.25383 11.09174 -0.002769 0.001233 0.000327
12.65326 1.80622 2.13596 -0.007782 -0.042187 -0.018014
11.92242 2.32507 3.21704 -0.008996 -0.000839 0.006316
12.35149 3.48152 3.86024 -0.003858 0.006126 0.001865
13.78462 2.48652 1.66817 0.002580 0.002138 -0.001757
14.21258 3.64397 2.31597 0.002835 0.002855 -0.000621
13.51432 4.12208 3.42627 0.015211 0.016637 0.007747
13.50946 6.42405 4.17306 0.006663 -0.012342 0.000533
14.15713 7.37183 4.97322 -0.006016 -0.001349 -0.003815
13.68610 8.68316 4.99563 -0.000899 -0.002801 -0.002762
12.37927 6.76056 3.42820 -0.004281 0.008995 0.006749
11.91624 8.07973 3.46959 -0.009724 0.004515 -0.003142
12.57043 9.04474 4.23638 -0.001636 -0.003702 -0.001781
2.34538 6.46776 14.23056 0.061520 0.029291 0.064930
1.48648 5.87785 12.13822 0.037632 0.012953 0.045159
0.34626 6.23312 13.03324 -0.002810 -0.001063 0.000547
14.03503 6.35318 12.63878 0.005286 -0.000540 0.004936
13.22458 6.80352 13.68480 -0.026634 0.009921 -0.012630
11.58158 8.39329 13.09957 -0.063333 0.163958 -0.056993
10.22089 8.73474 12.99915 0.043720 -0.107691 -0.030383
9.83325 10.04746 12.72480 -0.013026 0.009317 -0.001671
10.82037 11.00515 12.49955 0.021070 0.000835 0.005281
10.72419 12.44145 12.28699 -0.011834 -0.044034 0.008791
12.95419 11.85347 12.33929 -0.002302 -0.037994 0.002912
12.18712 10.64325 12.56205 0.000173 0.029077 -0.015329
12.59181 9.35428 12.87324 0.027960 -0.037453 0.009855
13.78425 7.08179 -0.03977 0.011383 -0.006267 -0.002715
0.11272 6.97309 0.32893 -0.000435 -0.003315 -0.000700
0.85837 6.52483 14.30418 -0.009131 0.001186 -0.007014
12.49985 14.25050 11.88808 0.000378 -0.015582 -0.001315
11.90637 0.20260 10.89610 0.003353 -0.014966 0.005218
12.21772 1.51578 10.56583 -0.000584 0.013358 0.003355
13.54070 0.25004 12.69649 -0.009177 -0.005530 -0.001154
13.84027 1.56722 12.37613 -0.000649 0.009181 -0.003073
13.18604 2.20295 11.31038 0.000709 -0.013793 0.000791
12.99325 4.16509 9.96157 0.012383 -0.012199 0.012986
13.76992 4.33156 8.81709 -0.002185 -0.000457 -0.001151
13.24817 5.06478 7.74887 -0.000594 -0.002592 0.000873
11.71902 4.72503 10.07098 0.005677 -0.001418 -0.017562
11.21029 5.45849 8.99476 -0.005790 -0.002044 0.001977
11.97062 5.62471 7.83358 0.001883 -0.004477 0.000282
7.40491 0.25079 2.56876 0.011788 0.051291 -0.001339
3.74150 0.68340 12.22432 0.017117 0.005748 -0.004904
4.93806 5.29270 6.18987 0.018377 -0.011929 0.024171
8.71178 6.09204 1.00750 -3.508803 1.052970 -3.134315
7.19766 12.67306 7.52703 0.004178 0.004315 -0.001910
1.77398 13.05396 3.15375 -0.013964 0.016242 0.014225
2.19321 8.09301 9.11103 -0.016787 -0.003361 -0.024328
12.30368 0.54365 1.58527 0.004230 0.051657 0.002138
2.62996 6.02880 12.92544 -0.024276 -0.017256 -0.040274
12.14735 12.90559 12.18585 0.017708 0.033717 0.005272
4.86019 12.35332 4.72842 -0.001009 -0.000745 -0.003167
1.13250 12.83212 7.74347 0.000249 -0.001505 0.000009
0.57038 13.31026 10.15313 0.000787 -0.002608 0.000440
5.09487 -0.01510 8.31758 0.000029 -0.003252 -0.000225
3.57998 1.35851 6.60310 -0.000949 -0.001573 -0.000594
5.10068 2.68095 5.10130 -0.003068 -0.002176 -0.002153
2.72285 3.91092 0.36041 0.004325 0.002097 -0.000700
2.08404 2.35968 13.47442 0.000511 -0.000601 -0.000788
6.07944 0.75522 13.53267 -0.004815 -0.014138 0.000668
6.72918 2.34649 0.41405 -0.005238 -0.010171 0.010893
4.25784 7.90367 3.65190 -0.000897 0.000345 -0.006019
5.64719 6.50148 2.12867 -0.003237 0.017248 -0.048022
2.95976 3.18537 2.70970 -0.001484 -0.002781 0.000929
1.52270 4.62496 4.17014 0.000849 -0.003034 0.000919
2.15269 6.97584 4.62705 -0.001056 0.000591 -0.001049
8.25551 0.28734 1.98320 -0.002652 -0.009917 0.004049
8.13926 3.56649 8.27408 0.001102 -0.001786 -0.004697
9.46187 1.85509 12.23692 0.002321 -0.005734 0.009907
10.34901 2.45671 14.52929 0.000943 0.056357 0.027542
7.16085 5.52639 12.13056 0.042759 -0.015185 0.089650
5.49570 3.96558 11.66608 -0.015544 -0.001558 0.004484
3.72219 5.00149 10.21158 -0.001261 0.004086 0.005287
8.63381 6.16078 5.57990 -0.005364 -0.008152 -0.019392
9.02101 5.04087 3.42646 -0.017334 -0.018504 0.049116
7.84003 8.63836 1.35011 0.023503 -0.249250 0.032028
7.37174 9.73422 3.54705 0.010046 -0.001549 -0.019697
8.43259 9.19370 10.27763 -0.001442 -0.003999 0.002066
6.89787 8.73831 8.36307 0.001425 0.002744 0.005225
10.25872 8.80031 5.66577 0.004050 0.003515 -0.000608
11.78514 9.23388 7.56028 0.000230 -0.000316 -0.000836
10.88532 9.43616 9.88795 -0.003089 0.000162 0.001556
4.64877 5.64588 5.27345 -0.008977 0.004759 -0.016617
10.62636 0.37756 8.29535 0.001798 -0.002705 0.000168
14.03329 2.32655 5.98311 0.000792 -0.001481 0.001391
1.03854 2.28638 4.60646 0.001869 -0.000946 -0.000192
13.56774 12.70820 5.68768 0.000982 0.000190 -0.000203
11.81855 13.55399 4.38142 0.000258 -0.002082 -0.001020
9.72032 12.24179 4.16304 0.000641 0.000234 -0.002982
3.67200 12.46162 14.08477 0.005185 -0.006311 0.001369
2.33415 13.77784 0.65058 -0.001156 -0.001375 0.001298
2.85322 10.63172 3.55751 -0.000043 -0.000188 0.000574
4.26262 9.36874 1.91797 0.009034 0.003469 -0.015659
6.28170 10.58305 10.32209 -0.000137 -0.000686 -0.001635
5.09212 9.31040 12.09925 0.038610 -0.001368 0.026949
6.37062 12.33586 -0.01487 0.005203 -0.009334 -0.005284
7.49950 13.51455 13.22862 0.001658 -0.001532 0.001756
7.42767 12.74449 10.88105 0.000789 -0.006693 0.005384
6.32610 12.35425 7.93937 0.000292 -0.003959 0.005792
14.09941 10.70405 9.93707 -0.000514 -0.001166 0.001340
9.69430 10.17071 0.99738 -0.010446 0.000396 -0.024493
8.95790 12.53447 1.28500 0.000040 -0.008336 -0.005798
13.86131 11.40731 0.81621 0.001910 0.001120 -0.000950
1.23233 11.21786 13.75728 0.002986 -0.001551 0.001605
2.95460 9.54994 13.00470 0.011280 -0.001651 0.001950
11.79829 3.87515 4.71360 0.003726 -0.002174 0.006258
11.02209 1.81923 3.56058 0.002926 -0.009287 0.003698
14.34810 2.09183 0.82552 0.001418 -0.003825 0.001728
0.07040 4.21031 2.08127 0.000293 -0.000236 0.001465
14.21254 9.42091 5.59919 0.000770 -0.001222 -0.000338
-0.01132 7.12463 5.66532 -0.000596 -0.000874 -0.002143
11.86196 6.01477 2.82423 0.033411 0.017597 0.022126
11.04183 8.34732 2.87706 0.004101 0.009477 -0.003800
12.21940 10.07763 4.23454 -0.000171 -0.003381 -0.003218
2.50486 7.36566 8.43984 -0.010748 0.020837 0.016789
13.63405 6.19054 11.63898 0.001070 0.004620 0.001739
9.47047 7.96753 13.18466 -0.130608 0.051399 0.089062
8.77757 10.32005 12.69877 -0.005712 -0.037895 0.021195
13.63994 9.08419 12.96413 0.007652 0.009769 -0.002976
13.09780 7.43104 0.72829 0.001709 0.011110 -0.004094
0.51208 7.18301 1.32213 0.004398 0.001159 -0.001883
11.71525 2.00915 9.73547 0.003470 -0.001419 -0.004893
11.07275 14.34952 10.27307 0.001984 -0.004312 -0.000430
14.00163 14.44519 13.44824 0.000481 -0.002927 -0.000567
14.59555 2.11545 12.93824 0.003419 -0.000156 -0.002504
13.84873 5.21437 6.85150 0.000741 -0.000353 0.000945
14.77693 3.91491 8.78749 -0.000898 -0.000138 0.001755
11.14427 4.59156 10.98905 0.009795 0.007195 -0.003363
10.22398 5.91877 9.07192 0.002062 0.004544 -0.000763
11.57888 6.21367 7.00378 0.000384 0.001474 0.002229
3.57138 6.03858 12.54076 0.012939 0.020832 0.014044
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 11 DIRECTION 2 : 0.409 -1.241 0.158
rigid augmentation : -0.000 -0.627 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.409 -6.614 0.158
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 33/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 36( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11801373
-V(xc)+E(xc) XCENC = 0.14227424
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26593827
---------------------------------------------------
free energy TOTEN = -0.24167776 eV
energy without entropy = -0.24167776
----------------------------------------- Iteration 36( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11219E+01 rms(broyden)= 0.10812E+01
rms(prec ) = 0.11621E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11801373
-V(xc)+E(xc) XCENC = 0.14227424
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25745324
---------------------------------------------------
free energy TOTEN = -0.23319273 eV
energy without entropy = -0.23319273
----------------------------------------- Iteration 36( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483197; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483234; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.60423E+00 rms(broyden)= 0.60130E+00
rms(prec ) = 0.64039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
1.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12450016
-V(xc)+E(xc) XCENC = 0.15088080
PAW double counting = 0.00154531 -0.00154881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25224236
---------------------------------------------------
free energy TOTEN = -0.22586522 eV
energy without entropy = -0.22586522
----------------------------------------- Iteration 36( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483231; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483200; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20902E+00 rms(broyden)= 0.20868E+00
rms(prec ) = 0.22312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
0.8157 2.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13032157
-V(xc)+E(xc) XCENC = 0.15854119
PAW double counting = 0.00655949 -0.00657002
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24787246
---------------------------------------------------
free energy TOTEN = -0.21966338 eV
energy without entropy = -0.21966338
----------------------------------------- Iteration 36( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483211; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483220; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.58993E-01 rms(broyden)= 0.58883E-01
rms(prec ) = 0.65749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.4101 1.4318 0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13174465
-V(xc)+E(xc) XCENC = 0.16081654
PAW double counting = 0.00933146 -0.00934602
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24691720
---------------------------------------------------
free energy TOTEN = -0.21785987 eV
energy without entropy = -0.21785987
----------------------------------------- Iteration 36( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.20215E-01 rms(broyden)= 0.20186E-01
rms(prec ) = 0.25041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.4663 1.6429 0.9322 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13154127
-V(xc)+E(xc) XCENC = 0.16070968
PAW double counting = 0.01015770 -0.01017305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24711063
---------------------------------------------------
free energy TOTEN = -0.21795757 eV
energy without entropy = -0.21795757
----------------------------------------- Iteration 36( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483217; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483214; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12157E-01 rms(broyden)= 0.12114E-01
rms(prec ) = 0.16031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.5201 1.8574 1.1817 0.7690 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13146211
-V(xc)+E(xc) XCENC = 0.16061279
PAW double counting = 0.01030797 -0.01032333
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24717293
---------------------------------------------------
free energy TOTEN = -0.21803761 eV
energy without entropy = -0.21803761
----------------------------------------- Iteration 36( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483254; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483177; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.55332E-02 rms(broyden)= 0.55047E-02
rms(prec ) = 0.82651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.5290 2.0477 1.3584 0.9660 0.8108 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13142402
-V(xc)+E(xc) XCENC = 0.16055465
PAW double counting = 0.01036287 -0.01037820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24720036
---------------------------------------------------
free energy TOTEN = -0.21808506 eV
energy without entropy = -0.21808506
----------------------------------------- Iteration 36( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483250; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483181; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26782E-02 rms(broyden)= 0.26754E-02
rms(prec ) = 0.46664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.4772 2.4772 1.5954 1.1714 0.8015 0.8015 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13141733
-V(xc)+E(xc) XCENC = 0.16052685
PAW double counting = 0.01036922 -0.01038451
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24720141
---------------------------------------------------
free energy TOTEN = -0.21810718 eV
energy without entropy = -0.21810718
----------------------------------------- Iteration 36( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483254; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483177; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12835E-02 rms(broyden)= 0.12822E-02
rms(prec ) = 0.23853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
3.2941 2.5155 1.8259 1.2285 1.1808 0.7722 0.7722 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13142829
-V(xc)+E(xc) XCENC = 0.16052042
PAW double counting = 0.01037003 -0.01038528
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24718859
---------------------------------------------------
free energy TOTEN = -0.21811170 eV
energy without entropy = -0.21811170
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568 -0.0006 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 11 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
9.82642 -7.13469 8.88999
-7.13433 5.56805 -7.03017
8.88969 -7.03026 7.09850
POSITION FORCE-CONSTANT FOR ION 11 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.012655 -0.021976 0.000598
6.91212 12.64202 2.47850 -0.002868 0.000189 -0.005578
3.30114 13.37095 6.54526 -0.009283 -0.000339 0.018207
1.58211 14.48371 12.77615 0.001240 0.001316 -0.000745
5.66537 1.17627 10.96933 0.010951 0.006543 0.000533
5.21834 4.06796 1.48534 0.000743 -0.047401 -0.038535
3.10052 6.07421 7.38022 0.001841 -0.001108 0.014686
7.00621 4.35706 5.61532 -0.028905 -0.009412 0.035881
7.95648 3.23705 10.79214 0.039278 -0.003939 0.038945
10.46410 4.64492 1.65089 0.535052 -0.593180 0.036531
7.14046 7.15171 14.59836 -9.312566 8.014326 -9.566399
7.56563 8.55524 5.89892 0.001733 0.029873 0.186508
7.08709 11.41785 5.56091 0.004900 0.018896 0.014154
7.87589 14.15857 9.20561 -0.002942 0.007940 0.019222
12.55273 0.37948 6.64386 0.000192 0.000317 0.000840
2.68650 0.52679 2.77040 0.000503 -0.002003 -0.003114
0.46815 11.32224 4.06449 0.002795 0.004397 -0.002900
4.82497 10.05974 14.58369 0.023358 -0.007686 -0.041567
3.88877 7.78641 10.68470 0.030118 -0.013350 0.012016
0.24402 8.81852 8.03446 0.011259 -0.000874 0.014398
12.14378 9.39982 0.59570 0.002884 0.003288 -0.021073
9.96516 0.75406 1.54958 0.006636 -0.016148 -0.013439
14.38940 14.31921 1.27489 -0.001700 -0.004494 -0.005065
14.08625 5.15619 4.15751 0.006060 -0.010602 -0.002359
3.26092 6.85370 0.04397 0.000749 -0.001272 -0.018478
1.46944 5.54052 10.95839 0.005031 -0.000728 0.001008
11.87646 7.09844 13.40931 -0.017865 0.024472 -0.016437
9.80663 13.22778 12.20053 -0.020022 0.010120 -0.001937
14.26176 12.03870 12.26813 0.017660 -0.004164 -0.000396
13.56389 3.49200 11.05340 0.000897 -0.005754 0.004582
6.94073 1.39539 3.23779 0.009305 0.035672 0.000310
6.69807 13.76927 2.91821 0.005099 -0.004002 -0.004634
5.73006 14.19730 3.98090 0.000617 0.002163 -0.000278
4.89931 13.43949 4.79360 -0.001962 -0.002540 0.002224
4.14177 14.13787 5.74256 0.010470 0.003836 -0.009420
3.08834 13.71051 7.86363 0.003766 -0.004894 -0.017457
1.84945 13.32218 8.40267 -0.001379 -0.001469 0.001684
1.54259 13.57888 9.74126 0.000987 -0.000386 -0.002048
2.49606 14.22376 10.52246 -0.001250 0.001080 0.004025
2.52949 -0.01532 12.00083 -0.004647 -0.004699 -0.007889
4.56728 0.65488 11.07201 -0.018306 -0.007878 -0.000734
3.72340 14.60059 9.97406 0.003136 0.000331 -0.002554
4.05908 14.35418 8.65308 0.003044 0.002470 0.002394
4.22965 0.85440 5.88760 0.001451 -0.002339 -0.000783
5.07414 1.59449 5.05825 0.000458 0.000868 -0.000658
5.88016 0.90440 4.16291 -0.000845 -0.005412 0.000340
4.04391 1.46060 13.38077 -0.002293 -0.004704 -0.006061
3.08155 2.32560 13.91170 0.001472 0.002813 0.000304
3.39216 3.15733 14.98597 -0.009677 -0.003888 -0.010943
5.32635 1.42589 13.94171 0.000031 0.002480 -0.001114
5.73010 2.34468 -0.02139 0.007902 -0.005108 -0.012653
4.76818 3.21885 0.50108 0.011671 0.041565 0.046438
4.36192 4.78614 2.30430 -0.029608 0.034333 0.032227
4.74635 6.09826 2.58849 0.033037 0.008889 -0.014746
3.95336 6.87997 3.42936 -0.010170 -0.012249 0.001195
3.22089 4.22932 2.89355 0.006042 -0.010000 -0.009354
2.42816 5.03247 3.72017 -0.005794 0.000058 0.004604
2.77735 6.36095 3.98043 -0.001617 -0.000549 0.000704
4.18722 5.48975 7.34636 -0.001958 0.011736 -0.059897
6.16769 4.66812 6.44669 0.036111 -0.004901 -0.065735
6.18888 4.44474 7.91424 -0.003314 0.001965 0.014138
7.18922 3.89859 8.69198 0.004051 -0.000375 0.008407
6.93271 3.79430 10.06494 -0.032522 0.014419 -0.038894
8.27940 3.64007 12.06486 -0.047453 -0.158125 -0.166314
9.16911 2.78014 12.73449 -0.084915 0.077247 -0.079403
9.65997 3.11174 13.99701 -0.160868 0.162823 -0.015242
9.20100 4.28941 14.57782 0.023976 0.248325 0.171167
9.59567 4.97547 0.85859 -0.505584 1.544620 1.104034
7.91384 6.23031 14.83245 6.303619 -6.286149 10.030434
8.29243 5.11441 13.92044 -1.006990 1.272893 -1.828677
7.83424 4.84145 12.64225 -0.023298 -0.075309 -0.022160
5.68755 4.15554 10.61083 0.018808 0.004415 0.001046
4.69421 4.71898 9.80326 -0.007986 0.006352 -0.010589
4.97468 4.88772 8.45116 0.013762 -0.011475 0.016555
8.50706 6.78048 2.23805 -0.116783 -0.229086 -0.699870
8.71780 6.08333 3.43724 -0.008548 -0.007882 0.057908
8.48207 6.70954 4.65263 0.011742 -0.010340 -0.002008
8.03896 8.10350 2.27579 0.040672 0.391780 0.175497
7.76342 8.71700 3.50377 0.080375 -0.045653 0.104402
7.98211 8.00951 4.68533 0.004376 0.000237 -0.121468
8.48382 8.75262 6.90546 -0.077143 -0.011895 -0.104562
7.97079 8.86115 8.20508 0.004984 0.003531 0.021884
8.83820 9.11272 9.26833 0.003175 -0.005658 -0.014486
9.85753 8.89302 6.67462 0.031406 0.005056 0.011141
10.71366 9.14193 7.75034 -0.008602 -0.000951 -0.014891
10.21227 9.25451 9.04918 0.005777 0.001112 0.017353
7.67737 12.20295 6.28514 -0.007287 -0.027062 -0.032554
8.06017 13.58301 8.14076 -0.001673 -0.017633 -0.026723
9.22149 13.69194 7.21567 -0.004177 -0.002059 -0.000022
10.38020 14.42573 7.36775 0.002500 -0.001140 -0.002423
11.34088 14.32653 6.35053 -0.000842 -0.000093 -0.000892
13.70055 0.20899 5.88957 0.000612 -0.000495 -0.001720
14.41266 1.38070 5.59799 0.001123 0.000278 -0.000664
0.50689 1.37485 4.87741 0.001263 0.002759 -0.000903
0.89014 0.13834 4.37228 0.001232 -0.001444 -0.001571
1.85046 14.46794 3.30568 0.000457 0.005764 -0.000704
0.77016 12.50477 3.97863 -0.004490 -0.006466 0.003838
0.15316 13.65735 4.68623 0.002019 -0.000559 -0.002506
14.07981 13.63040 5.41563 -0.001440 -0.000461 0.000447
11.08902 13.57298 5.18823 -0.002883 -0.000050 0.001675
9.90671 12.83559 5.05902 0.000171 -0.000832 -0.002965
8.98540 12.88315 6.09810 0.000702 0.000306 0.000834
2.53959 12.30345 2.22215 -0.000138 0.001274 -0.000556
2.76837 12.82412 0.94389 -0.002251 0.002634 0.001469
3.56150 12.12014 0.04317 0.007436 -0.009148 -0.007026
3.06214 11.05144 2.57489 -0.000118 0.001058 -0.004136
3.84682 10.34344 1.66831 0.006016 -0.009309 -0.005982
4.12117 10.89201 0.41539 -0.026335 0.018938 0.039357
5.56852 10.75286 13.63444 -0.014668 -0.004811 0.036501
5.59821 10.24674 12.33514 0.019711 -0.004633 0.001776
6.27419 10.96686 11.34448 0.012495 0.001090 -0.018008
6.27762 11.90970 13.97679 0.005318 0.010406 0.000201
6.94292 12.61267 12.97587 -0.002721 -0.006194 0.001021
6.92543 12.16247 11.65160 -0.000946 -0.000345 -0.006466
2.82875 8.29661 10.33235 -0.042247 0.014737 -0.026582
1.00545 8.81435 8.99186 -0.020489 0.007303 -0.015422
0.87473 9.57527 10.27686 -0.001802 0.001171 -0.000843
-0.09717 10.47686 10.67909 0.000944 -0.002958 -0.002633
0.08321 11.03714 11.94725 -0.003424 0.005861 -0.002267
11.81085 10.60756 0.81083 -0.001149 0.011807 0.001963
10.42125 10.98336 0.99240 -0.007859 -0.013057 -0.011540
10.01553 12.29487 1.14956 0.001297 0.001589 -0.002561
11.00547 13.29140 1.18374 0.005117 -0.027600 -0.005127
10.96967 0.03771 1.47311 0.011271 0.038812 0.005775
13.17063 14.19057 1.27849 -0.001690 0.009483 0.003167
12.37050 12.95575 1.07228 0.000625 -0.000214 -0.003869
12.80289 11.66590 0.87605 0.003785 -0.003106 -0.003962
1.14977 10.72694 12.78773 0.001946 0.000647 0.001883
2.11444 9.80681 12.35906 -0.002064 0.000791 -0.003687
1.96471 9.25383 11.09174 0.003385 -0.001462 -0.000870
12.65326 1.80622 2.13596 0.005604 0.025524 0.012631
11.92242 2.32507 3.21704 0.005509 0.002325 -0.001730
12.35149 3.48152 3.86024 0.001389 -0.006127 -0.001653
13.78462 2.48652 1.66817 -0.001814 -0.000152 -0.000172
14.21258 3.64397 2.31597 -0.000121 -0.000832 -0.003227
13.51432 4.12208 3.42627 -0.004193 -0.001590 0.001431
13.50946 6.42405 4.17306 -0.011994 0.020073 -0.002705
14.15713 7.37183 4.97322 0.003743 -0.003374 0.003123
13.68610 8.68316 4.99563 -0.001562 0.002994 0.001137
12.37927 6.76056 3.42820 0.009367 -0.005917 -0.004189
11.91624 8.07973 3.46959 -0.002267 0.002727 -0.008335
12.57043 9.04474 4.23638 0.005878 -0.004627 0.000568
2.34538 6.46776 14.23056 -0.010839 0.005631 0.025495
1.48648 5.87785 12.13822 -0.018483 -0.002047 -0.012034
0.34626 6.23312 13.03324 0.008581 -0.001766 -0.002870
14.03503 6.35318 12.63878 -0.006583 0.000679 -0.004117
13.22458 6.80352 13.68480 0.023597 -0.007804 0.007042
11.58158 8.39329 13.09957 0.023443 -0.066372 0.029130
10.22089 8.73474 12.99915 -0.010002 0.064825 -0.008614
9.83325 10.04746 12.72480 -0.003438 -0.007231 0.000990
10.82037 11.00515 12.49955 -0.011561 0.006803 -0.005671
10.72419 12.44145 12.28699 0.026838 -0.000297 -0.003539
12.95419 11.85347 12.33929 0.007817 -0.009258 0.004851
12.18712 10.64325 12.56205 0.010266 0.000151 0.002480
12.59181 9.35428 12.87324 -0.015676 0.011451 0.001159
13.78425 7.08179 -0.03977 -0.006956 0.005091 0.000824
0.11272 6.97309 0.32893 0.002583 0.000900 0.000517
0.85837 6.52483 14.30418 0.001546 -0.001417 -0.003060
12.49985 14.25050 11.88808 -0.000517 -0.000530 -0.000698
11.90637 0.20260 10.89610 -0.002335 -0.002204 -0.000839
12.21772 1.51578 10.56583 -0.003452 0.001192 -0.001150
13.54070 0.25004 12.69649 0.002750 -0.000749 -0.000291
13.84027 1.56722 12.37613 0.001975 -0.000451 0.000117
13.18604 2.20295 11.31038 0.004321 0.004420 -0.001350
12.99325 4.16509 9.96157 0.002622 0.000255 -0.004389
13.76992 4.33156 8.81709 -0.002485 0.000458 0.001256
13.24817 5.06478 7.74887 -0.000428 0.000753 -0.000020
11.71902 4.72503 10.07098 0.002992 0.000317 -0.006873
11.21029 5.45849 8.99476 0.001934 -0.000754 -0.000758
11.97062 5.62471 7.83358 -0.002127 0.005693 -0.005873
7.40491 0.25079 2.56876 -0.001878 -0.011370 -0.004452
3.74150 0.68340 12.22432 0.007904 0.001821 -0.002171
4.93806 5.29270 6.18987 -0.016152 -0.000362 0.038597
8.71178 6.09204 1.00750 4.148212 -4.276601 0.701640
7.19766 12.67306 7.52703 0.003710 0.013356 0.021383
1.77398 13.05396 3.15375 0.004428 -0.000320 -0.006183
2.19321 8.09301 9.11103 0.021535 -0.005741 0.018296
12.30368 0.54365 1.58527 -0.010584 -0.018081 -0.004923
2.62996 6.02880 12.92544 0.007751 -0.004490 -0.002982
12.14735 12.90559 12.18585 -0.028173 -0.010315 -0.003959
4.86019 12.35332 4.72842 0.002007 -0.002027 -0.001198
1.13250 12.83212 7.74347 0.000620 0.000446 -0.001459
0.57038 13.31026 10.15313 0.000356 0.000195 -0.001336
5.09487 -0.01510 8.31758 -0.000158 -0.001112 -0.002401
3.57998 1.35851 6.60310 -0.000790 0.000334 -0.001860
5.10068 2.68095 5.10130 0.000681 0.000204 -0.003085
2.72285 3.91092 0.36041 0.001713 -0.001936 0.002847
2.08404 2.35968 13.47442 0.000036 -0.001064 -0.001420
6.07944 0.75522 13.53267 -0.001535 -0.002252 -0.001198
6.72918 2.34649 0.41405 -0.001453 -0.001344 0.008205
4.25784 7.90367 3.65190 0.007226 -0.002397 -0.001841
5.64719 6.50148 2.12867 0.016460 0.006155 -0.010984
2.95976 3.18537 2.70970 -0.003217 -0.000919 0.001633
1.52270 4.62496 4.17014 -0.000802 -0.000481 -0.002132
2.15269 6.97584 4.62705 -0.003752 -0.001314 -0.000406
8.25551 0.28734 1.98320 -0.004227 -0.000117 0.005714
8.13926 3.56649 8.27408 0.000316 0.000006 -0.004524
9.46187 1.85509 12.23692 -0.005979 0.003214 -0.014631
10.34901 2.45671 14.52929 -0.027388 0.046824 0.042445
7.16085 5.52639 12.13056 0.002490 -0.065155 -0.112138
5.49570 3.96558 11.66608 -0.010791 -0.014568 0.001911
3.72219 5.00149 10.21158 -0.002828 -0.000783 -0.001162
8.63381 6.16078 5.57990 0.003182 -0.000443 0.006262
9.02101 5.04087 3.42646 0.011506 0.007824 -0.016216
7.84003 8.63836 1.35011 0.106245 -0.012307 0.402484
7.37174 9.73422 3.54705 0.006197 0.000006 0.001695
8.43259 9.19370 10.27763 0.002116 0.009550 0.000850
6.89787 8.73831 8.36307 -0.001399 0.000141 -0.007180
10.25872 8.80031 5.66577 -0.009184 -0.005355 -0.001233
11.78514 9.23388 7.56028 0.001213 0.001014 -0.000508
10.88532 9.43616 9.88795 0.002572 0.000354 -0.000530
4.64877 5.64588 5.27345 0.000678 0.007042 -0.012854
10.62636 0.37756 8.29535 0.000720 0.000040 -0.002335
14.03329 2.32655 5.98311 -0.000199 0.000332 -0.003273
1.03854 2.28638 4.60646 -0.000064 0.000828 -0.001827
13.56774 12.70820 5.68768 -0.000337 -0.001195 -0.001598
11.81855 13.55399 4.38142 0.000475 0.000192 0.000132
9.72032 12.24179 4.16304 -0.001895 -0.003713 0.001448
3.67200 12.46162 14.08477 -0.001720 0.002728 -0.002522
2.33415 13.77784 0.65058 0.000823 -0.000021 -0.000813
2.85322 10.63172 3.55751 0.001853 -0.001417 -0.002231
4.26262 9.36874 1.91797 0.006301 -0.000079 0.001591
6.28170 10.58305 10.32209 0.001477 0.001994 -0.002473
5.09212 9.31040 12.09925 -0.022219 0.006774 -0.010558
6.37062 12.33586 -0.01487 -0.001182 -0.002106 0.001019
7.49950 13.51455 13.22862 0.000221 -0.001747 -0.000761
7.42767 12.74449 10.88105 -0.000309 -0.000073 -0.004970
6.32610 12.35425 7.93937 0.001570 -0.000143 -0.004640
14.09941 10.70405 9.93707 0.000234 -0.000434 -0.002383
9.69430 10.17071 0.99738 -0.003865 -0.005630 0.014270
8.95790 12.53447 1.28500 -0.001113 -0.001956 0.002381
13.86131 11.40731 0.81621 0.000856 0.000362 -0.000163
1.23233 11.21786 13.75728 0.000806 0.000035 -0.000488
2.95460 9.54994 13.00470 -0.003117 0.001585 0.001183
11.79829 3.87515 4.71360 -0.003192 0.002010 -0.007391
11.02209 1.81923 3.56058 -0.000912 0.004686 -0.002118
14.34810 2.09183 0.82552 0.002016 0.000035 -0.001419
0.07040 4.21031 2.08127 0.001175 -0.000330 -0.000188
14.21254 9.42091 5.59919 0.000711 0.000217 -0.001146
-0.01132 7.12463 5.66532 0.002400 0.000158 -0.001843
11.86196 6.01477 2.82423 -0.024617 -0.009021 -0.013525
11.04183 8.34732 2.87706 -0.007675 -0.010939 0.004033
12.21940 10.07763 4.23454 -0.000858 0.001078 0.000597
2.50486 7.36566 8.43984 0.002301 -0.003781 -0.007771
13.63405 6.19054 11.63898 0.001214 -0.000855 -0.002692
9.47047 7.96753 13.18466 0.067416 -0.010096 -0.003899
8.77757 10.32005 12.69877 0.003198 0.016461 -0.006318
13.63994 9.08419 12.96413 -0.003752 -0.005621 0.000483
13.09780 7.43104 0.72829 -0.002791 -0.005971 0.002956
0.51208 7.18301 1.32213 -0.001131 -0.001378 -0.000046
11.71525 2.00915 9.73547 0.002048 -0.000981 -0.003589
11.07275 14.34952 10.27307 0.001164 -0.000702 -0.003065
14.00163 14.44519 13.44824 0.000578 0.000327 -0.000572
14.59555 2.11545 12.93824 -0.000171 -0.000609 -0.000461
13.84873 5.21437 6.85150 -0.001402 0.000589 -0.002691
14.77693 3.91491 8.78749 -0.000140 -0.000797 -0.001276
11.14427 4.59156 10.98905 0.004751 -0.000718 -0.001069
10.22398 5.91877 9.07192 0.000599 0.002095 -0.006807
11.57888 6.21367 7.00378 -0.001416 -0.001826 -0.001742
3.57138 6.03858 12.54076 -0.027242 -0.004759 -0.006717
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 11 DIRECTION 3 : -0.124 0.081 -0.828
rigid augmentation : 0.000 0.000 -0.627
ionic contribution : 0.000 0.000 6.000
Berry contribution : -0.124 0.081 -6.201
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 34/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 37( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11915010
-V(xc)+E(xc) XCENC = 0.13834566
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26832330
---------------------------------------------------
free energy TOTEN = -0.24912775 eV
energy without entropy = -0.24912775
----------------------------------------- Iteration 37( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788739E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.16614E+01 rms(broyden)= 0.16476E+01
rms(prec ) = 0.17657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11915010
-V(xc)+E(xc) XCENC = 0.13834566
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24933156
---------------------------------------------------
free energy TOTEN = -0.23013600 eV
energy without entropy = -0.23013600
----------------------------------------- Iteration 37( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483190; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483241; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.69303E+00 rms(broyden)= 0.69033E+00
rms(prec ) = 0.73635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
1.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12381245
-V(xc)+E(xc) XCENC = 0.14557929
PAW double counting = 0.00602237 -0.00604479
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24563406
---------------------------------------------------
free energy TOTEN = -0.22388963 eV
energy without entropy = -0.22388963
----------------------------------------- Iteration 37( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483142; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483290; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.37180E+00 rms(broyden)= 0.37165E+00
rms(prec ) = 0.39172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
0.9226 2.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12820917
-V(xc)+E(xc) XCENC = 0.15069015
PAW double counting = 0.01644326 -0.01647200
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24196207
---------------------------------------------------
free energy TOTEN = -0.21950983 eV
energy without entropy = -0.21950983
----------------------------------------- Iteration 37( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483091; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483340; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.63995E-01 rms(broyden)= 0.63914E-01
rms(prec ) = 0.72813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
2.4354 0.9741 1.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13200286
-V(xc)+E(xc) XCENC = 0.15567263
PAW double counting = 0.03484787 -0.03488938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23906793
---------------------------------------------------
free energy TOTEN = -0.21543967 eV
energy without entropy = -0.21543967
----------------------------------------- Iteration 37( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483071; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483360; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.25435E-01 rms(broyden)= 0.25387E-01
rms(prec ) = 0.30845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
0.9584 0.9584 2.4796 2.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13160921
-V(xc)+E(xc) XCENC = 0.15535550
PAW double counting = 0.03777258 -0.03781649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23941602
---------------------------------------------------
free energy TOTEN = -0.21571363 eV
energy without entropy = -0.21571363
----------------------------------------- Iteration 37( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483067; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483365; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.90127E-02 rms(broyden)= 0.90028E-02
rms(prec ) = 0.13166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
2.5361 2.0726 0.9596 0.9596 1.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13136992
-V(xc)+E(xc) XCENC = 0.15505782
PAW double counting = 0.03916541 -0.03920927
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23959332
---------------------------------------------------
free energy TOTEN = -0.21594928 eV
energy without entropy = -0.21594928
----------------------------------------- Iteration 37( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483043; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483388; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.57246E-02 rms(broyden)= 0.57136E-02
rms(prec ) = 0.87153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.6179 2.2439 1.7138 0.9528 0.9528 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13139647
-V(xc)+E(xc) XCENC = 0.15505711
PAW double counting = 0.03946522 -0.03950890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23956319
---------------------------------------------------
free energy TOTEN = -0.21594623 eV
energy without entropy = -0.21594623
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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395 -0.0018 0.00000
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565 0.2624 0.00000
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567 0.0399 0.00000
568 0.1421 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 12 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
26.16958 0.51193 10.80133
0.51196 3.95057 6.67828
10.80122 6.67863 13.68382
POSITION FORCE-CONSTANT FOR ION 12 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.006929 -0.005462 0.003253
6.91212 12.64202 2.47850 -0.003284 -0.011826 0.005097
3.30114 13.37095 6.54526 0.012910 -0.001811 -0.022496
1.58211 14.48371 12.77615 0.008422 0.000238 -0.003462
5.66537 1.17627 10.96933 0.000212 0.000751 -0.001413
5.21834 4.06796 1.48534 -0.006646 0.021223 0.019270
3.10052 6.07421 7.38022 0.027732 -0.007951 -0.022872
7.00621 4.35706 5.61532 0.006256 0.016609 -0.015641
7.95648 3.23705 10.79214 -0.027699 0.017440 -0.041210
10.46410 4.64492 1.65089 -0.007254 0.007273 0.021246
7.14046 7.15171 14.59836 -0.008340 0.021323 0.000844
7.56563 8.55524 5.89892 -26.115588 2.383251 -5.916391
7.08709 11.41785 5.56091 -0.058769 -0.261434 -0.053602
7.87589 14.15857 9.20561 -0.010584 -0.027880 -0.044802
12.55273 0.37948 6.64386 -0.014528 -0.012378 -0.004081
2.68650 0.52679 2.77040 0.007934 0.003736 -0.003279
0.46815 11.32224 4.06449 0.006243 0.003867 -0.001602
4.82497 10.05974 14.58369 -0.012083 -0.003285 0.023412
3.88877 7.78641 10.68470 0.010095 -0.007339 -0.000768
0.24402 8.81852 8.03446 0.023818 -0.001929 0.008445
12.14378 9.39982 0.59570 -0.002742 0.008147 0.005899
9.96516 0.75406 1.54958 -0.021474 0.012681 0.006185
14.38940 14.31921 1.27489 0.009850 0.001738 0.002872
14.08625 5.15619 4.15751 0.009149 -0.021455 -0.003417
3.26092 6.85370 0.04397 0.012588 0.001674 0.010280
1.46944 5.54052 10.95839 0.006544 -0.000216 0.000726
11.87646 7.09844 13.40931 0.014727 -0.015421 0.003494
9.80663 13.22778 12.20053 0.006036 -0.002033 0.002961
14.26176 12.03870 12.26813 -0.004088 -0.002398 -0.003394
13.56389 3.49200 11.05340 0.007358 -0.010846 0.010762
6.94073 1.39539 3.23779 0.003676 -0.004179 -0.005846
6.69807 13.76927 2.91821 0.005500 0.023803 -0.004905
5.73006 14.19730 3.98090 0.000249 -0.000948 -0.001254
4.89931 13.43949 4.79360 0.001856 0.010244 -0.001369
4.14177 14.13787 5.74256 -0.014945 -0.004257 0.010517
3.08834 13.71051 7.86363 -0.008151 0.006611 0.023723
1.84945 13.32218 8.40267 0.002194 0.000333 -0.004076
1.54259 13.57888 9.74126 -0.003267 -0.001313 0.002555
2.49606 14.22376 10.52246 0.002408 -0.001844 -0.006723
2.52949 -0.01532 12.00083 -0.014111 -0.003786 0.010166
4.56728 0.65488 11.07201 -0.002797 -0.002931 0.003599
3.72340 14.60059 9.97406 -0.001966 -0.000449 0.004992
4.05908 14.35418 8.65308 -0.002038 -0.003332 -0.005350
4.22965 0.85440 5.88760 -0.000682 0.001381 -0.001495
5.07414 1.59449 5.05825 -0.002018 -0.006485 -0.000625
5.88016 0.90440 4.16291 -0.002324 -0.000282 -0.000061
4.04391 1.46060 13.38077 0.000379 0.000178 0.000368
3.08155 2.32560 13.91170 -0.003021 -0.001630 -0.001389
3.39216 3.15733 14.98597 0.003472 0.001285 0.004036
5.32635 1.42589 13.94171 -0.000729 -0.002975 -0.001021
5.73010 2.34468 -0.02139 -0.001032 0.001484 0.005099
4.76818 3.21885 0.50108 -0.007941 -0.016840 -0.017232
4.36192 4.78614 2.30430 0.011646 -0.019224 -0.017686
4.74635 6.09826 2.58849 0.010675 0.007344 -0.000805
3.95336 6.87997 3.42936 -0.000444 -0.023168 0.005568
3.22089 4.22932 2.89355 -0.002075 0.004252 0.003186
2.42816 5.03247 3.72017 -0.001571 -0.002934 -0.000526
2.77735 6.36095 3.98043 -0.007238 0.004943 0.009529
4.18722 5.48975 7.34636 -0.056797 -0.020144 0.101878
6.16769 4.66812 6.44669 0.013189 -0.074474 0.053983
6.18888 4.44474 7.91424 0.003928 -0.002907 -0.005271
7.18922 3.89859 8.69198 0.006617 -0.004356 -0.010982
6.93271 3.79430 10.06494 0.030757 -0.019102 0.027332
8.27940 3.64007 12.06486 0.012369 -0.000897 0.030866
9.16911 2.78014 12.73449 -0.009941 0.001636 -0.014909
9.65997 3.11174 13.99701 -0.001565 0.005357 0.009348
9.20100 4.28941 14.57782 -0.007388 -0.012149 -0.003160
9.59567 4.97547 0.85859 0.003077 0.023029 -0.023725
7.91384 6.23031 14.83245 0.015125 -0.023055 0.003626
8.29243 5.11441 13.92044 -0.009073 -0.003232 0.000906
7.83424 4.84145 12.64225 -0.002352 -0.000219 -0.002999
5.68755 4.15554 10.61083 -0.011047 0.004844 -0.006078
4.69421 4.71898 9.80326 -0.002052 0.000465 0.012769
4.97468 4.88772 8.45116 -0.016362 0.008986 -0.016839
8.50706 6.78048 2.23805 0.116126 -0.086286 -0.037166
8.71780 6.08333 3.43724 -0.545624 -0.268128 0.138733
8.48207 6.70954 4.65263 0.079479 -0.852107 -1.504873
8.03896 8.10350 2.27579 -0.544750 -0.298208 0.288231
7.76342 8.71700 3.50377 -0.674969 0.514606 0.052616
7.98211 8.00951 4.68533 8.236846 -3.121850 -2.967973
8.48382 8.75262 6.90546 16.479686 0.837028 6.492663
7.97079 8.86115 8.20508 -1.209870 -0.072384 0.263135
8.83820 9.11272 9.26833 0.335221 0.095195 -0.293618
9.85753 8.89302 6.67462 3.418082 0.748404 3.870776
10.71366 9.14193 7.75034 0.259054 -0.058203 -0.930538
10.21227 9.25451 9.04918 -0.062327 0.037313 0.446344
7.67737 12.20295 6.28514 0.112762 0.150751 0.224480
8.06017 13.58301 8.14076 0.049733 0.040264 0.044714
9.22149 13.69194 7.21567 0.006372 0.003200 0.005773
10.38020 14.42573 7.36775 -0.019884 -0.006286 0.006003
11.34088 14.32653 6.35053 0.014762 0.001072 -0.006880
13.70055 0.20899 5.88957 0.003791 -0.001739 -0.004600
14.41266 1.38070 5.59799 -0.001579 0.003640 0.000257
0.50689 1.37485 4.87741 -0.001984 -0.000849 0.000623
0.89014 0.13834 4.37228 0.002547 -0.001102 -0.002830
1.85046 14.46794 3.30568 -0.012526 -0.004157 0.003736
0.77016 12.50477 3.97863 -0.015422 -0.007838 0.006347
0.15316 13.65735 4.68623 -0.002093 -0.000241 -0.000703
14.07981 13.63040 5.41563 -0.003136 -0.004676 -0.000129
11.08902 13.57298 5.18823 -0.004190 -0.004743 -0.003190
9.90671 12.83559 5.05902 0.004058 0.000357 -0.002485
8.98540 12.88315 6.09810 -0.024334 0.000759 -0.020417
2.53959 12.30345 2.22215 -0.005610 0.005139 0.005281
2.76837 12.82412 0.94389 0.002727 -0.003466 -0.001343
3.56150 12.12014 0.04317 -0.000766 0.001974 0.002628
3.06214 11.05144 2.57489 0.001144 0.002550 -0.002779
3.84682 10.34344 1.66831 -0.001656 0.004189 0.001310
4.12117 10.89201 0.41539 0.009508 -0.008173 -0.019589
5.56852 10.75286 13.63444 0.012254 0.009637 -0.019573
5.59821 10.24674 12.33514 -0.000923 0.006699 0.003890
6.27419 10.96686 11.34448 -0.007464 0.000963 -0.010637
6.27762 11.90970 13.97679 -0.003856 -0.005597 0.001771
6.94292 12.61267 12.97587 0.001356 0.001921 -0.004933
6.92543 12.16247 11.65160 -0.007409 -0.000604 0.005813
2.82875 8.29661 10.33235 -0.010015 0.007255 0.012061
1.00545 8.81435 8.99186 -0.049523 0.015062 -0.017271
0.87473 9.57527 10.27686 0.000093 -0.001341 0.001021
-0.09717 10.47686 10.67909 -0.009069 0.004854 -0.005290
0.08321 11.03714 11.94725 -0.004198 -0.002191 -0.002827
11.81085 10.60756 0.81083 0.004939 -0.015306 -0.002670
10.42125 10.98336 0.99240 -0.003446 0.010174 0.006587
10.01553 12.29487 1.14956 -0.000295 -0.004319 -0.000371
11.00547 13.29140 1.18374 -0.006433 0.023848 0.003776
10.96967 0.03771 1.47311 0.009267 -0.035015 -0.005318
13.17063 14.19057 1.27849 -0.011731 -0.003037 -0.001592
12.37050 12.95575 1.07228 0.004085 -0.002973 0.000544
12.80289 11.66590 0.87605 -0.002170 0.009067 0.001114
1.14977 10.72694 12.78773 0.002078 -0.001928 0.000343
2.11444 9.80681 12.35906 -0.000010 0.001285 0.002620
1.96471 9.25383 11.09174 0.002498 -0.005718 -0.004871
12.65326 1.80622 2.13596 -0.000514 -0.004948 -0.002135
11.92242 2.32507 3.21704 0.002915 0.000689 0.000780
12.35149 3.48152 3.86024 -0.001460 -0.000541 0.000577
13.78462 2.48652 1.66817 0.000989 -0.000968 0.000192
14.21258 3.64397 2.31597 -0.001909 -0.002703 0.001976
13.51432 4.12208 3.42627 0.003632 0.009406 0.007282
13.50946 6.42405 4.17306 -0.010808 0.022394 0.004214
14.15713 7.37183 4.97322 -0.004816 0.001533 -0.009086
13.68610 8.68316 4.99563 -0.003156 0.004035 -0.010983
12.37927 6.76056 3.42820 0.002761 -0.005180 0.002346
11.91624 8.07973 3.46959 0.015733 0.009214 0.011328
12.57043 9.04474 4.23638 0.011829 -0.004003 -0.011295
2.34538 6.46776 14.23056 -0.021188 -0.001437 -0.013295
1.48648 5.87785 12.13822 -0.016924 0.002481 -0.001917
0.34626 6.23312 13.03324 -0.001377 -0.000692 -0.003127
14.03503 6.35318 12.63878 0.001988 -0.002912 -0.004540
13.22458 6.80352 13.68480 -0.016387 0.005508 -0.005430
11.58158 8.39329 13.09957 -0.015058 0.017842 -0.016535
10.22089 8.73474 12.99915 0.012218 0.004037 0.003455
9.83325 10.04746 12.72480 0.006400 0.006456 -0.003218
10.82037 11.00515 12.49955 0.007808 -0.007332 0.011653
10.72419 12.44145 12.28699 -0.013208 -0.019224 -0.006296
12.95419 11.85347 12.33929 -0.023315 -0.002519 -0.009664
12.18712 10.64325 12.56205 -0.015010 0.002048 -0.002183
12.59181 9.35428 12.87324 -0.003793 0.004039 -0.004763
13.78425 7.08179 -0.03977 0.002193 -0.000448 0.001887
0.11272 6.97309 0.32893 -0.000762 -0.000139 -0.000256
0.85837 6.52483 14.30418 0.006596 -0.000404 0.000895
12.49985 14.25050 11.88808 -0.001905 -0.007461 0.000357
11.90637 0.20260 10.89610 -0.000909 -0.000192 -0.000784
12.21772 1.51578 10.56583 -0.000907 -0.002392 -0.000272
13.54070 0.25004 12.69649 -0.001789 -0.000808 -0.000876
13.84027 1.56722 12.37613 -0.000931 -0.002953 -0.000166
13.18604 2.20295 11.31038 0.003216 0.014000 -0.004541
12.99325 4.16509 9.96157 -0.005845 0.010848 -0.011890
13.76992 4.33156 8.81709 0.002550 -0.001984 0.002660
13.24817 5.06478 7.74887 -0.007806 -0.001103 0.006283
11.71902 4.72503 10.07098 0.004133 -0.001197 -0.008376
11.21029 5.45849 8.99476 -0.011593 -0.003163 -0.001475
11.97062 5.62471 7.83358 0.000231 -0.005145 -0.016030
7.40491 0.25079 2.56876 -0.008589 -0.009841 0.002738
3.74150 0.68340 12.22432 0.005404 0.001346 -0.001221
4.93806 5.29270 6.18987 0.026518 0.053634 -0.059258
8.71178 6.09204 1.00750 0.089581 0.041907 -0.033822
7.19766 12.67306 7.52703 -0.028922 -0.050292 -0.105119
1.77398 13.05396 3.15375 0.008761 0.003008 -0.005188
2.19321 8.09301 9.11103 0.024854 -0.013537 -0.004930
12.30368 0.54365 1.58527 0.007322 0.004944 -0.000358
2.62996 6.02880 12.92544 0.010417 0.000084 0.006878
12.14735 12.90559 12.18585 0.014011 -0.001230 -0.000259
4.86019 12.35332 4.72842 -0.008435 0.010005 -0.004710
1.13250 12.83212 7.74347 -0.003044 -0.001259 0.000633
0.57038 13.31026 10.15313 -0.001487 -0.001234 -0.000736
5.09487 -0.01510 8.31758 -0.000206 0.000316 0.001041
3.57998 1.35851 6.60310 -0.001038 -0.002930 -0.000231
5.10068 2.68095 5.10130 -0.001579 -0.003148 -0.002076
2.72285 3.91092 0.36041 -0.002118 0.000129 -0.002973
2.08404 2.35968 13.47442 -0.000579 0.000107 0.000513
6.07944 0.75522 13.53267 0.000214 -0.000688 0.000191
6.72918 2.34649 0.41405 0.000303 -0.000138 -0.002337
4.25784 7.90367 3.65190 -0.012609 0.009844 -0.017354
5.64719 6.50148 2.12867 -0.001530 -0.004174 -0.007662
2.95976 3.18537 2.70970 -0.001524 -0.001044 -0.001458
1.52270 4.62496 4.17014 -0.003415 0.002530 -0.000857
2.15269 6.97584 4.62705 -0.008142 -0.000902 -0.001505
8.25551 0.28734 1.98320 0.014524 0.000871 -0.007559
8.13926 3.56649 8.27408 0.003067 0.000615 0.003238
9.46187 1.85509 12.23692 0.002697 -0.001189 -0.000981
10.34901 2.45671 14.52929 -0.000025 -0.001685 -0.000068
7.16085 5.52639 12.13056 0.002591 0.004933 -0.001176
5.49570 3.96558 11.66608 -0.000009 0.000803 0.000147
3.72219 5.00149 10.21158 -0.004162 0.000686 0.001086
8.63381 6.16078 5.57990 0.267976 0.167097 0.028432
9.02101 5.04087 3.42646 0.005603 -0.016817 -0.056670
7.84003 8.63836 1.35011 -0.025510 0.024339 0.047131
7.37174 9.73422 3.54705 0.305597 0.148802 -0.029790
8.43259 9.19370 10.27763 -0.039078 0.001729 -0.048881
6.89787 8.73831 8.36307 -0.086996 -0.022077 0.029990
10.25872 8.80031 5.66577 -0.223460 -0.026732 0.019094
11.78514 9.23388 7.56028 0.109098 0.062991 0.159583
10.88532 9.43616 9.88795 -0.016800 -0.004071 0.013631
4.64877 5.64588 5.27345 -0.027982 -0.029118 -0.023602
10.62636 0.37756 8.29535 0.000473 -0.003285 0.001210
14.03329 2.32655 5.98311 -0.000489 0.001288 0.000713
1.03854 2.28638 4.60646 -0.002758 -0.000565 -0.000487
13.56774 12.70820 5.68768 -0.001408 -0.003731 0.002398
11.81855 13.55399 4.38142 -0.001554 -0.002195 -0.001229
9.72032 12.24179 4.16304 0.007524 0.002485 -0.002644
3.67200 12.46162 14.08477 0.000391 -0.002754 0.000346
2.33415 13.77784 0.65058 -0.001944 -0.001347 0.000163
2.85322 10.63172 3.55751 -0.008770 0.001297 -0.000646
4.26262 9.36874 1.91797 -0.004251 -0.002699 -0.007265
6.28170 10.58305 10.32209 0.013616 -0.005343 0.003837
5.09212 9.31040 12.09925 0.001603 0.000647 -0.001188
6.37062 12.33586 -0.01487 -0.000055 0.000269 -0.003321
7.49950 13.51455 13.22862 0.000832 -0.002009 0.000110
7.42767 12.74449 10.88105 0.001806 -0.008146 0.004400
6.32610 12.35425 7.93937 0.005833 -0.007223 0.013528
14.09941 10.70405 9.93707 -0.008320 -0.007404 -0.002028
9.69430 10.17071 0.99738 0.004603 0.002466 -0.006377
8.95790 12.53447 1.28500 0.003250 0.001211 -0.003805
13.86131 11.40731 0.81621 -0.000777 -0.001236 -0.000877
1.23233 11.21786 13.75728 -0.002283 -0.001858 -0.001560
2.95460 9.54994 13.00470 -0.000832 -0.000448 -0.001967
11.79829 3.87515 4.71360 0.002777 0.001408 0.000544
11.02209 1.81923 3.56058 0.000921 -0.000805 -0.001363
14.34810 2.09183 0.82552 -0.002022 -0.000525 -0.000394
0.07040 4.21031 2.08127 -0.002839 0.000778 -0.001554
14.21254 9.42091 5.59919 -0.010646 -0.004088 0.002985
-0.01132 7.12463 5.66532 -0.004932 -0.001238 0.002654
11.86196 6.01477 2.82423 0.003351 0.000894 0.000573
11.04183 8.34732 2.87706 0.005820 -0.000807 -0.001644
12.21940 10.07763 4.23454 -0.001510 -0.008228 0.008904
2.50486 7.36566 8.43984 -0.019470 0.013581 0.022086
13.63405 6.19054 11.63898 -0.003181 0.001334 -0.002077
9.47047 7.96753 13.18466 0.002249 0.001078 -0.007668
8.77757 10.32005 12.69877 0.004760 -0.002968 -0.006428
13.63994 9.08419 12.96413 -0.001261 0.000244 -0.001793
13.09780 7.43104 0.72829 -0.000554 0.000269 0.000853
0.51208 7.18301 1.32213 -0.002711 0.000362 -0.000402
11.71525 2.00915 9.73547 0.001068 0.003693 0.000303
11.07275 14.34952 10.27307 0.001347 -0.004870 0.000965
14.00163 14.44519 13.44824 -0.001735 -0.001455 0.000254
14.59555 2.11545 12.93824 -0.000922 0.001293 -0.000128
13.84873 5.21437 6.85150 -0.001553 0.001105 0.000408
14.77693 3.91491 8.78749 -0.001687 -0.000686 0.001445
11.14427 4.59156 10.98905 0.001453 0.002347 -0.001122
10.22398 5.91877 9.07192 0.010714 0.020230 -0.001144
11.57888 6.21367 7.00378 -0.004324 0.017566 0.014659
3.57138 6.03858 12.54076 -0.001987 0.002678 0.000719
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 12 DIRECTION 1 : -0.636 -0.047 -0.476
rigid augmentation : -0.649 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -5.987 -0.047 -0.476
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 35/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 38( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11572764
-V(xc)+E(xc) XCENC = 0.13752101
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26857335
---------------------------------------------------
free energy TOTEN = -0.24677999 eV
energy without entropy = -0.24677999
----------------------------------------- Iteration 38( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11273E+01 rms(broyden)= 0.10801E+01
rms(prec ) = 0.11612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11572764
-V(xc)+E(xc) XCENC = 0.13752101
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25986648
---------------------------------------------------
free energy TOTEN = -0.23807312 eV
energy without entropy = -0.23807312
----------------------------------------- Iteration 38( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483201; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483230; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.59928E+00 rms(broyden)= 0.59570E+00
rms(prec ) = 0.63078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
1.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12344247
-V(xc)+E(xc) XCENC = 0.14794782
PAW double counting = 0.00180263 -0.00180627
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25377865
---------------------------------------------------
free energy TOTEN = -0.22927693 eV
energy without entropy = -0.22927693
----------------------------------------- Iteration 38( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483192; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483239; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18828E+00 rms(broyden)= 0.18784E+00
rms(prec ) = 0.19615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
1.0057 2.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13007127
-V(xc)+E(xc) XCENC = 0.15760563
PAW double counting = 0.00723177 -0.00724194
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24897567
---------------------------------------------------
free energy TOTEN = -0.22145148 eV
energy without entropy = -0.22145148
----------------------------------------- Iteration 38( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483213; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483218; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.52543E-01 rms(broyden)= 0.52453E-01
rms(prec ) = 0.57512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
0.9745 2.4452 1.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13164038
-V(xc)+E(xc) XCENC = 0.16051925
PAW double counting = 0.01034087 -0.01035465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24801836
---------------------------------------------------
free energy TOTEN = -0.21915327 eV
energy without entropy = -0.21915327
----------------------------------------- Iteration 38( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483180; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483251; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13900E-01 rms(broyden)= 0.13858E-01
rms(prec ) = 0.17515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.5024 1.8354 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13105946
-V(xc)+E(xc) XCENC = 0.16005111
PAW double counting = 0.01097220 -0.01098634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24852786
---------------------------------------------------
free energy TOTEN = -0.21955036 eV
energy without entropy = -0.21955036
----------------------------------------- Iteration 38( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483226; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483206; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.87775E-02 rms(broyden)= 0.87323E-02
rms(prec ) = 0.11704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
2.5470 1.8653 1.2774 0.9929 0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13102240
-V(xc)+E(xc) XCENC = 0.16002462
PAW double counting = 0.01108895 -0.01110307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24856144
---------------------------------------------------
free energy TOTEN = -0.21957333 eV
energy without entropy = -0.21957333
----------------------------------------- Iteration 38( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483203; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483228; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.34503E-02 rms(broyden)= 0.34334E-02
rms(prec ) = 0.59117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.5531 2.0078 1.5593 0.9985 0.9985 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13101951
-V(xc)+E(xc) XCENC = 0.16002074
PAW double counting = 0.01114185 -0.01115592
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24856384
---------------------------------------------------
free energy TOTEN = -0.21957668 eV
energy without entropy = -0.21957668
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 0.0450 0.00000
3 0.0169 0.00000
4 -0.0014 0.00000
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295 -0.0087 0.00000
296 0.0252 0.00000
297 0.0044 0.00000
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300 0.0043 0.00000
301 -0.0028 0.00000
302 -0.0254 0.00000
303 -0.0196 0.00000
304 -0.0268 0.00000
305 0.0288 0.00000
306 -0.0037 0.00000
307 -0.0189 0.00000
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310 -0.0627 0.00000
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312 0.0057 0.00000
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315 -0.0073 0.00000
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318 0.0122 0.00000
319 0.0203 0.00000
320 -0.0117 0.00000
321 -0.0003 0.00000
322 -0.0160 0.00000
323 -0.0338 0.00000
324 0.0013 0.00000
325 0.0372 0.00000
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327 0.0124 0.00000
328 0.0070 0.00000
329 0.0422 0.00000
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331 0.0258 0.00000
332 0.0359 0.00000
333 0.0700 0.00000
334 0.0145 0.00000
335 0.0102 0.00000
336 0.0117 0.00000
337 0.0271 0.00000
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339 -0.0016 0.00000
340 0.0194 0.00000
341 0.0098 0.00000
342 -0.0304 0.00000
343 -0.0139 0.00000
344 -0.0097 0.00000
345 0.0651 0.00000
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354 0.0348 0.00000
355 0.0214 0.00000
356 -0.0095 0.00000
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366 0.0115 0.00000
367 -0.0135 0.00000
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369 -0.0360 0.00000
370 -0.0039 0.00000
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375 0.0120 0.00000
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377 -0.0433 0.00000
378 0.0545 0.00000
379 0.0298 0.00000
380 -0.0019 0.00000
381 0.0246 0.00000
382 -0.0113 0.00000
383 -0.0124 0.00000
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388 -0.0042 0.00000
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390 -0.0019 0.00000
391 -0.0276 0.00000
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396 0.0072 0.00000
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
1 0.0074 0.00000
2 0.0450 0.00000
3 0.0169 0.00000
4 -0.0014 0.00000
5 -0.0359 0.00000
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k-point 8 : 0.5000 0.5000 0.5000
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568 -0.0791 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 12 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
0.39294 5.48776 10.72966
5.48776 -7.15628 -9.52716
10.72970 -9.52718 -3.37773
POSITION FORCE-CONSTANT FOR ION 12 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.012425 0.022837 -0.003526
6.91212 12.64202 2.47850 -0.000679 0.014351 -0.002355
3.30114 13.37095 6.54526 0.003794 0.003436 -0.002101
1.58211 14.48371 12.77615 0.002140 0.001972 0.002447
5.66537 1.17627 10.96933 -0.001062 0.001368 0.003259
5.21834 4.06796 1.48534 0.000042 0.010966 0.010556
3.10052 6.07421 7.38022 0.025607 -0.017897 -0.012277
7.00621 4.35706 5.61532 0.046688 0.013322 -0.034622
7.95648 3.23705 10.79214 0.004603 0.005758 0.023031
10.46410 4.64492 1.65089 -0.037999 0.018488 0.035300
7.14046 7.15171 14.59836 0.032075 -0.036863 0.027731
7.56563 8.55524 5.89892 2.384557 -11.707999 -13.093770
7.08709 11.41785 5.56091 -0.016496 0.487972 -0.006856
7.87589 14.15857 9.20561 0.000514 0.042098 0.057003
12.55273 0.37948 6.64386 0.051984 0.026921 -0.011225
2.68650 0.52679 2.77040 0.005400 0.004375 -0.005824
0.46815 11.32224 4.06449 0.000884 -0.001742 -0.002606
4.82497 10.05974 14.58369 -0.006028 -0.004906 0.011497
3.88877 7.78641 10.68470 0.000617 -0.004926 0.001887
0.24402 8.81852 8.03446 0.003980 -0.003035 0.003116
12.14378 9.39982 0.59570 0.000573 -0.011832 0.003452
9.96516 0.75406 1.54958 -0.005817 0.007136 0.000863
14.38940 14.31921 1.27489 -0.002231 0.001749 0.000259
14.08625 5.15619 4.15751 -0.000724 -0.004067 -0.002007
3.26092 6.85370 0.04397 0.001874 -0.002046 0.003109
1.46944 5.54052 10.95839 0.000067 -0.000718 0.007410
11.87646 7.09844 13.40931 0.008086 -0.013422 0.003221
9.80663 13.22778 12.20053 0.012449 -0.011457 0.002647
14.26176 12.03870 12.26813 -0.011399 -0.001481 -0.000176
13.56389 3.49200 11.05340 0.001952 0.001982 0.001060
6.94073 1.39539 3.23779 -0.011596 -0.045181 0.005601
6.69807 13.76927 2.91821 -0.006981 -0.023297 0.012013
5.73006 14.19730 3.98090 -0.003465 -0.003843 0.000748
4.89931 13.43949 4.79360 0.002064 -0.003325 -0.004958
4.14177 14.13787 5.74256 -0.001062 -0.006329 0.003019
3.08834 13.71051 7.86363 0.002093 -0.002125 -0.001164
1.84945 13.32218 8.40267 -0.000705 -0.001298 0.000275
1.54259 13.57888 9.74126 -0.001180 -0.001941 -0.001083
2.49606 14.22376 10.52246 0.000748 -0.000266 0.003864
2.52949 -0.01532 12.00083 -0.007061 -0.007200 -0.007605
4.56728 0.65488 11.07201 0.002436 -0.007244 -0.009263
3.72340 14.60059 9.97406 0.001244 -0.000538 -0.000415
4.05908 14.35418 8.65308 0.002456 0.001030 -0.001842
4.22965 0.85440 5.88760 -0.000186 -0.000063 0.000077
5.07414 1.59449 5.05825 0.000522 -0.007133 -0.001342
5.88016 0.90440 4.16291 0.002385 0.002953 -0.006620
4.04391 1.46060 13.38077 -0.001760 -0.004585 -0.004863
3.08155 2.32560 13.91170 -0.000355 -0.002473 -0.000202
3.39216 3.15733 14.98597 0.002632 0.000283 0.003621
5.32635 1.42589 13.94171 -0.000916 -0.003158 -0.001531
5.73010 2.34468 -0.02139 -0.003669 0.002214 0.002686
4.76818 3.21885 0.50108 -0.006267 -0.015996 -0.013550
4.36192 4.78614 2.30430 0.003482 -0.009780 -0.006386
4.74635 6.09826 2.58849 -0.005205 -0.005381 0.006083
3.95336 6.87997 3.42936 0.001791 0.006200 0.002377
3.22089 4.22932 2.89355 -0.002517 -0.000613 0.000244
2.42816 5.03247 3.72017 0.000692 -0.002732 -0.002199
2.77735 6.36095 3.98043 -0.000208 -0.000240 -0.000375
4.18722 5.48975 7.34636 -0.049251 0.010815 0.047918
6.16769 4.66812 6.44669 -0.053907 -0.022076 0.044135
6.18888 4.44474 7.91424 0.000128 -0.004468 -0.000601
7.18922 3.89859 8.69198 0.007289 -0.003262 -0.002565
6.93271 3.79430 10.06494 -0.004637 0.001276 -0.001881
8.27940 3.64007 12.06486 -0.011036 0.002993 -0.024330
9.16911 2.78014 12.73449 0.011076 -0.003837 0.017485
9.65997 3.11174 13.99701 0.006258 -0.018482 -0.012507
9.20100 4.28941 14.57782 -0.000952 0.024353 0.024763
9.59567 4.97547 0.85859 0.037957 -0.077186 -0.048405
7.91384 6.23031 14.83245 -0.074633 0.055777 -0.091817
8.29243 5.11441 13.92044 -0.004956 0.003472 0.018821
7.83424 4.84145 12.64225 -0.008003 0.004868 -0.001841
5.68755 4.15554 10.61083 0.004184 -0.003641 -0.003885
4.69421 4.71898 9.80326 -0.002946 0.001863 -0.002105
4.97468 4.88772 8.45116 -0.001949 0.001870 0.000373
8.50706 6.78048 2.23805 0.055123 -0.244557 0.040886
8.71780 6.08333 3.43724 -0.376414 0.486138 -0.517791
8.48207 6.70954 4.65263 -1.406103 1.589390 4.213041
8.03896 8.10350 2.27579 -0.333520 0.207075 0.016562
7.76342 8.71700 3.50377 0.131354 -1.176948 -0.847172
7.98211 8.00951 4.68533 -3.812996 8.247375 5.360780
8.48382 8.75262 6.90546 1.396844 3.738515 2.973953
7.97079 8.86115 8.20508 0.605787 -0.423459 0.691358
8.83820 9.11272 9.26833 0.098250 -0.348833 0.281521
9.85753 8.89302 6.67462 0.893055 -0.490814 0.794976
10.71366 9.14193 7.75034 0.118704 -0.613254 -0.250298
10.21227 9.25451 9.04918 -0.169302 0.096572 0.130685
7.67737 12.20295 6.28514 -0.076430 -0.112717 -0.163373
8.06017 13.58301 8.14076 -0.038697 -0.087090 -0.063513
9.22149 13.69194 7.21567 -0.020197 -0.019053 -0.003885
10.38020 14.42573 7.36775 0.033552 0.004761 -0.018586
11.34088 14.32653 6.35053 -0.049965 -0.024394 0.018163
13.70055 0.20899 5.88957 -0.030687 -0.001465 0.021539
14.41266 1.38070 5.59799 0.006802 -0.000057 -0.003077
0.50689 1.37485 4.87741 -0.003072 -0.001939 0.002122
0.89014 0.13834 4.37228 0.006499 -0.002690 -0.005105
1.85046 14.46794 3.30568 -0.010285 -0.003505 0.009792
0.77016 12.50477 3.97863 -0.004236 0.000727 0.004819
0.15316 13.65735 4.68623 -0.003287 -0.000809 0.001504
14.07981 13.63040 5.41563 0.003130 -0.005955 -0.004228
11.08902 13.57298 5.18823 -0.001065 0.001600 0.001382
9.90671 12.83559 5.05902 -0.000782 0.008173 0.008913
8.98540 12.88315 6.09810 0.024770 0.002139 0.012276
2.53959 12.30345 2.22215 -0.001306 -0.000249 0.002453
2.76837 12.82412 0.94389 0.001072 -0.002592 0.000016
3.56150 12.12014 0.04317 -0.000197 0.000004 0.000104
3.06214 11.05144 2.57489 -0.001855 -0.001005 0.002934
3.84682 10.34344 1.66831 -0.001931 0.004239 -0.001753
4.12117 10.89201 0.41539 0.000044 -0.001940 -0.003681
5.56852 10.75286 13.63444 0.008113 0.006924 -0.013910
5.59821 10.24674 12.33514 0.001294 0.004736 0.001608
6.27419 10.96686 11.34448 -0.001357 -0.002903 -0.009650
6.27762 11.90970 13.97679 -0.001558 -0.002463 0.003036
6.94292 12.61267 12.97587 -0.000966 -0.003518 -0.002873
6.92543 12.16247 11.65160 -0.001134 -0.001074 0.001687
2.82875 8.29661 10.33235 0.001049 0.003407 -0.001451
1.00545 8.81435 8.99186 -0.010829 0.003844 -0.006896
0.87473 9.57527 10.27686 0.000088 -0.001324 0.000539
-0.09717 10.47686 10.67909 -0.003607 0.000291 -0.001123
0.08321 11.03714 11.94725 0.002371 -0.005397 -0.001662
11.81085 10.60756 0.81083 -0.000686 -0.001194 -0.000024
10.42125 10.98336 0.99240 0.007210 0.006864 0.003351
10.01553 12.29487 1.14956 -0.001733 -0.000818 0.000425
11.00547 13.29140 1.18374 -0.002399 0.007123 0.001000
10.96967 0.03771 1.47311 0.003510 -0.021185 0.001894
13.17063 14.19057 1.27849 0.004855 -0.007021 0.000653
12.37050 12.95575 1.07228 -0.000934 -0.001491 0.001512
12.80289 11.66590 0.87605 -0.002054 0.000029 -0.000090
1.14977 10.72694 12.78773 -0.000333 -0.001163 0.000608
2.11444 9.80681 12.35906 -0.000179 -0.001289 0.000584
1.96471 9.25383 11.09174 0.000524 -0.001776 -0.001563
12.65326 1.80622 2.13596 -0.001104 -0.010222 -0.002031
11.92242 2.32507 3.21704 -0.001454 -0.002421 0.001833
12.35149 3.48152 3.86024 0.001483 -0.002690 -0.003334
13.78462 2.48652 1.66817 0.001051 -0.001383 0.000022
14.21258 3.64397 2.31597 -0.000845 -0.001835 0.000906
13.51432 4.12208 3.42627 0.003204 0.001391 0.001569
13.50946 6.42405 4.17306 0.006816 -0.003952 0.005935
14.15713 7.37183 4.97322 -0.005115 -0.001400 -0.005971
13.68610 8.68316 4.99563 -0.003326 -0.000517 -0.006643
12.37927 6.76056 3.42820 -0.005593 -0.004915 0.002088
11.91624 8.07973 3.46959 0.006806 0.000991 0.011212
12.57043 9.04474 4.23638 0.000834 0.005618 -0.002524
2.34538 6.46776 14.23056 -0.006303 -0.001927 -0.008301
1.48648 5.87785 12.13822 -0.004888 -0.001167 -0.006649
0.34626 6.23312 13.03324 -0.001423 -0.001212 -0.000015
14.03503 6.35318 12.63878 0.000947 -0.002150 -0.001044
13.22458 6.80352 13.68480 -0.004491 0.000998 -0.002438
11.58158 8.39329 13.09957 -0.009568 0.016997 -0.010748
10.22089 8.73474 12.99915 0.012811 0.000984 0.001047
9.83325 10.04746 12.72480 -0.001031 0.005910 -0.004832
10.82037 11.00515 12.49955 0.001804 -0.014954 0.003728
10.72419 12.44145 12.28699 -0.014942 0.006146 -0.006299
12.95419 11.85347 12.33929 0.001052 0.006534 -0.006450
12.18712 10.64325 12.56205 -0.009010 -0.005217 -0.000498
12.59181 9.35428 12.87324 -0.002961 -0.001936 -0.003523
13.78425 7.08179 -0.03977 0.001762 -0.001800 -0.000626
0.11272 6.97309 0.32893 -0.000315 -0.001348 0.000700
0.85837 6.52483 14.30418 0.000995 -0.001174 0.000270
12.49985 14.25050 11.88808 0.000143 -0.000047 -0.000729
11.90637 0.20260 10.89610 -0.003001 -0.003879 -0.001691
12.21772 1.51578 10.56583 0.000781 -0.000086 0.000399
13.54070 0.25004 12.69649 -0.000387 -0.002583 0.000589
13.84027 1.56722 12.37613 -0.000791 -0.000365 -0.000230
13.18604 2.20295 11.31038 -0.000675 -0.004364 -0.001154
12.99325 4.16509 9.96157 0.000446 -0.000115 -0.001960
13.76992 4.33156 8.81709 -0.000032 -0.000909 0.000745
13.24817 5.06478 7.74887 -0.002837 -0.001582 0.001539
11.71902 4.72503 10.07098 0.002836 -0.000025 -0.005088
11.21029 5.45849 8.99476 -0.005717 0.001302 -0.000017
11.97062 5.62471 7.83358 0.000799 -0.005573 -0.002232
7.40491 0.25079 2.56876 0.004401 0.021691 -0.001827
3.74150 0.68340 12.22432 0.003048 0.001864 0.007912
4.93806 5.29270 6.18987 0.039922 0.008256 -0.032556
8.71178 6.09204 1.00750 0.075297 0.047925 0.117561
7.19766 12.67306 7.52703 0.036501 0.074861 0.111033
1.77398 13.05396 3.15375 0.003096 -0.001080 -0.002925
2.19321 8.09301 9.11103 0.005886 -0.007435 0.000313
12.30368 0.54365 1.58527 0.000641 0.005833 0.001248
2.62996 6.02880 12.92544 0.001650 -0.000884 0.006262
12.14735 12.90559 12.18585 0.007661 -0.002695 0.000201
4.86019 12.35332 4.72842 0.007180 -0.003347 0.005549
1.13250 12.83212 7.74347 -0.001194 -0.001684 -0.000210
0.57038 13.31026 10.15313 -0.000896 -0.001278 -0.000814
5.09487 -0.01510 8.31758 0.003630 -0.005666 0.000164
3.57998 1.35851 6.60310 -0.000522 -0.002412 -0.000219
5.10068 2.68095 5.10130 -0.002936 -0.004834 -0.000725
2.72285 3.91092 0.36041 -0.000641 -0.001302 -0.000822
2.08404 2.35968 13.47442 -0.000049 -0.001776 -0.000008
6.07944 0.75522 13.53267 -0.001037 -0.002940 -0.000297
6.72918 2.34649 0.41405 -0.001335 -0.004121 0.000692
4.25784 7.90367 3.65190 -0.003457 -0.000010 0.001708
5.64719 6.50148 2.12867 -0.012642 -0.003377 -0.004724
2.95976 3.18537 2.70970 0.000192 -0.002590 -0.000206
1.52270 4.62496 4.17014 -0.000571 -0.001918 0.000084
2.15269 6.97584 4.62705 -0.000071 0.000439 -0.000658
8.25551 0.28734 1.98320 0.000420 -0.003411 0.002076
8.13926 3.56649 8.27408 0.001979 -0.004319 0.001823
9.46187 1.85509 12.23692 0.001280 -0.004173 -0.001074
10.34901 2.45671 14.52929 0.000616 -0.004375 -0.000243
7.16085 5.52639 12.13056 0.000276 0.000855 -0.002747
5.49570 3.96558 11.66608 -0.002355 -0.002506 0.000545
3.72219 5.00149 10.21158 -0.002143 0.000076 0.000115
8.63381 6.16078 5.57990 0.261183 -0.179578 0.004405
9.02101 5.04087 3.42646 0.017364 0.050610 0.159990
7.84003 8.63836 1.35011 0.044275 -0.003484 -0.033119
7.37174 9.73422 3.54705 0.189816 -0.014725 0.082193
8.43259 9.19370 10.27763 0.042803 -0.005534 0.045666
6.89787 8.73831 8.36307 -0.034688 0.263637 -0.077435
10.25872 8.80031 5.66577 -0.049603 0.275888 0.007506
11.78514 9.23388 7.56028 0.020758 0.025237 0.031789
10.88532 9.43616 9.88795 -0.003741 0.070397 -0.002678
4.64877 5.64588 5.27345 -0.011223 -0.004654 -0.009728
10.62636 0.37756 8.29535 -0.000076 -0.002591 -0.001505
14.03329 2.32655 5.98311 -0.000423 -0.002897 0.001017
1.03854 2.28638 4.60646 -0.000345 -0.002628 0.000113
13.56774 12.70820 5.68768 -0.002863 0.000824 0.000916
11.81855 13.55399 4.38142 -0.000469 -0.001389 0.001281
9.72032 12.24179 4.16304 -0.000470 -0.001665 0.007228
3.67200 12.46162 14.08477 0.000544 -0.002309 -0.000071
2.33415 13.77784 0.65058 -0.000400 -0.001643 0.000224
2.85322 10.63172 3.55751 0.000612 0.000565 0.000749
4.26262 9.36874 1.91797 -0.003534 -0.000302 -0.000458
6.28170 10.58305 10.32209 0.005461 -0.002209 0.000950
5.09212 9.31040 12.09925 0.000309 0.000390 -0.002020
6.37062 12.33586 -0.01487 -0.000819 -0.000540 -0.000700
7.49950 13.51455 13.22862 0.000123 -0.001716 0.000127
7.42767 12.74449 10.88105 0.000766 -0.000741 -0.006573
6.32610 12.35425 7.93937 0.011146 -0.004507 -0.003384
14.09941 10.70405 9.93707 -0.002814 -0.002372 -0.001859
9.69430 10.17071 0.99738 0.002028 0.003720 -0.005597
8.95790 12.53447 1.28500 0.000375 -0.000082 0.000792
13.86131 11.40731 0.81621 -0.000317 -0.001234 -0.000028
1.23233 11.21786 13.75728 -0.000069 -0.001112 -0.000102
2.95460 9.54994 13.00470 0.000287 -0.000167 -0.000911
11.79829 3.87515 4.71360 0.004923 -0.003935 0.004922
11.02209 1.81923 3.56058 0.002387 -0.005935 0.001677
14.34810 2.09183 0.82552 -0.000390 -0.001998 0.000158
0.07040 4.21031 2.08127 -0.000751 -0.001308 0.000053
14.21254 9.42091 5.59919 -0.003605 -0.001081 0.000912
-0.01132 7.12463 5.66532 -0.001410 -0.001432 0.001037
11.86196 6.01477 2.82423 0.012348 -0.001274 -0.000550
11.04183 8.34732 2.87706 0.009528 0.009482 -0.003606
12.21940 10.07763 4.23454 -0.002324 -0.004778 0.004793
2.50486 7.36566 8.43984 -0.006322 0.012699 0.009430
13.63405 6.19054 11.63898 -0.000720 -0.000358 -0.000740
9.47047 7.96753 13.18466 0.002233 0.001726 -0.007509
8.77757 10.32005 12.69877 0.001300 -0.001506 -0.005335
13.63994 9.08419 12.96413 -0.000342 -0.000125 -0.000910
13.09780 7.43104 0.72829 0.001538 0.001205 -0.001052
0.51208 7.18301 1.32213 -0.000629 -0.000492 -0.000831
11.71525 2.00915 9.73547 0.000212 -0.003018 -0.001774
11.07275 14.34952 10.27307 -0.000896 -0.001804 -0.003680
14.00163 14.44519 13.44824 -0.000000 -0.001311 -0.000342
14.59555 2.11545 12.93824 0.000174 -0.001431 -0.000540
13.84873 5.21437 6.85150 -0.000293 -0.001559 0.001203
14.77693 3.91491 8.78749 -0.001399 -0.001777 0.000079
11.14427 4.59156 10.98905 0.001797 0.000348 -0.001971
10.22398 5.91877 9.07192 0.001019 0.008213 -0.001795
11.57888 6.21367 7.00378 -0.000454 0.009277 0.007611
3.57138 6.03858 12.54076 -0.002330 0.001593 -0.001044
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 12 DIRECTION 2 : -0.132 -0.557 -0.568
rigid augmentation : -0.000 -0.649 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.132 -5.908 -0.568
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 36/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 39( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483223; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11576237
-V(xc)+E(xc) XCENC = 0.13195262
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25827528
---------------------------------------------------
free energy TOTEN = -0.24208504 eV
energy without entropy = -0.24208504
----------------------------------------- Iteration 39( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483223; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15931E+01 rms(broyden)= 0.15534E+01
rms(prec ) = 0.16912E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11576237
-V(xc)+E(xc) XCENC = 0.13195262
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25065116
---------------------------------------------------
free energy TOTEN = -0.23446092 eV
energy without entropy = -0.23446092
----------------------------------------- Iteration 39( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483248; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483184; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.85360E+00 rms(broyden)= 0.85056E+00
rms(prec ) = 0.90929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
1.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12822003
-V(xc)+E(xc) XCENC = 0.14455497
PAW double counting = 0.01270372 -0.01270464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23940750
---------------------------------------------------
free energy TOTEN = -0.22307348 eV
energy without entropy = -0.22307348
----------------------------------------- Iteration 39( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483181; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483250; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.22034E+00 rms(broyden)= 0.21978E+00
rms(prec ) = 0.24333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
1.1123 2.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13816663
-V(xc)+E(xc) XCENC = 0.15633675
PAW double counting = 0.05378299 -0.05378433
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23124584
---------------------------------------------------
free energy TOTEN = -0.21307707 eV
energy without entropy = -0.21307707
----------------------------------------- Iteration 39( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483292; 870.000000 electrons
Band energy:-0.788775E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483139; 870.000000 electrons
Band energy:-0.788763E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.82401E-01 rms(broyden)= 0.82258E-01
rms(prec ) = 0.10170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.2712 0.9784 1.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13874717
-V(xc)+E(xc) XCENC = 0.15759538
PAW double counting = 0.07041090 -0.07041398
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23087047
---------------------------------------------------
free energy TOTEN = -0.21202534 eV
energy without entropy = -0.21202534
----------------------------------------- Iteration 39( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483098; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483334; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.48091E-01 rms(broyden)= 0.47946E-01
rms(prec ) = 0.67046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.3629 1.7432 1.0456 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13830130
-V(xc)+E(xc) XCENC = 0.15712904
PAW double counting = 0.07593106 -0.07593536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23122422
---------------------------------------------------
free energy TOTEN = -0.21240079 eV
energy without entropy = -0.21240079
----------------------------------------- Iteration 39( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483231; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483201; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19922E-01 rms(broyden)= 0.19774E-01
rms(prec ) = 0.34789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.4832 1.8520 1.3677 0.9834 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13816518
-V(xc)+E(xc) XCENC = 0.15693072
PAW double counting = 0.07785748 -0.07786227
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23132007
---------------------------------------------------
free energy TOTEN = -0.21255932 eV
energy without entropy = -0.21255932
----------------------------------------- Iteration 39( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483194; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483238; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10442E-01 rms(broyden)= 0.10434E-01
rms(prec ) = 0.20619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.5749 2.2693 1.4987 1.1316 0.9691 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13815383
-V(xc)+E(xc) XCENC = 0.15681327
PAW double counting = 0.07886354 -0.07886868
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23130616
---------------------------------------------------
free energy TOTEN = -0.21265186 eV
energy without entropy = -0.21265186
----------------------------------------- Iteration 39( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483185; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483246; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.55049E-02 rms(broyden)= 0.54948E-02
rms(prec ) = 0.97393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
3.3161 2.5173 1.6796 1.2435 1.0274 0.8904 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13815988
-V(xc)+E(xc) XCENC = 0.15673134
PAW double counting = 0.07890330 -0.07890856
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23128243
---------------------------------------------------
free energy TOTEN = -0.21271622 eV
energy without entropy = -0.21271622
----------------------------------------- Iteration 39( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483180; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26702E-02 rms(broyden)= 0.26608E-02
rms(prec ) = 0.41599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
4.1321 2.5635 1.8216 1.2951 1.2951 0.9773 0.5145 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13820126
-V(xc)+E(xc) XCENC = 0.15673268
PAW double counting = 0.07871489 -0.07872012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23123991
---------------------------------------------------
free energy TOTEN = -0.21271372 eV
energy without entropy = -0.21271372
k-point 1 : 0.0000 0.0000 0.0000
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439 0.0497 0.00000
440 -0.0671 0.00000
441 -0.0158 0.00000
442 0.0029 0.00000
443 -0.3722 0.00000
444 -0.0730 0.00000
445 -0.0108 0.00000
446 0.0713 0.00000
447 0.0747 0.00000
448 -0.0061 0.00000
449 0.0823 0.00000
450 0.0041 0.00000
451 -0.0083 0.00000
452 -0.2881 0.00000
453 -0.1920 0.00000
454 -0.0563 0.00000
455 0.0328 0.00000
456 -0.0271 0.00000
457 0.0999 0.00000
458 -0.0867 0.00000
459 0.1521 0.00000
460 0.1774 0.00000
461 0.0701 0.00000
462 0.0274 0.00000
463 -0.0570 0.00000
464 0.0969 0.00000
465 0.0275 0.00000
466 -0.0730 0.00000
467 -0.0135 0.00000
468 0.1335 0.00000
469 0.1920 0.00000
470 -0.2382 0.00000
471 0.0089 0.00000
472 0.0779 0.00000
473 0.0537 0.00000
474 0.0697 0.00000
475 0.1625 0.00000
476 0.1656 0.00000
477 0.0415 0.00000
478 0.1654 0.00000
479 0.0430 0.00000
480 -0.0990 0.00000
481 0.0590 0.00000
482 0.0292 0.00000
483 0.0652 0.00000
484 0.0144 0.00000
485 0.0149 0.00000
486 -0.0241 0.00000
487 0.0209 0.00000
488 -0.0305 0.00000
489 -0.0645 0.00000
490 -0.0485 0.00000
491 -0.0095 0.00000
492 0.0358 0.00000
493 -0.0305 0.00000
494 0.0631 0.00000
495 0.0046 0.00000
496 0.1104 0.00000
497 -0.0016 0.00000
498 0.0021 0.00000
499 0.0595 0.00000
500 0.0050 0.00000
501 0.0111 0.00000
502 0.0251 0.00000
503 0.0032 0.00000
504 0.0262 0.00000
505 -0.0163 0.00000
506 0.0288 0.00000
507 0.0027 0.00000
508 0.0347 0.00000
509 0.0427 0.00000
510 -0.0350 0.00000
511 -0.2833 0.00000
512 -0.0791 0.00000
513 -0.0467 0.00000
514 0.0053 0.00000
515 -0.0824 0.00000
516 -0.0127 0.00000
517 0.1201 0.00000
518 0.0543 0.00000
519 0.0392 0.00000
520 -0.0005 0.00000
521 0.0214 0.00000
522 0.0145 0.00000
523 -0.0601 0.00000
524 -0.0320 0.00000
525 -0.1149 0.00000
526 0.0398 0.00000
527 -0.0002 0.00000
528 -0.1121 0.00000
529 -0.0534 0.00000
530 0.0113 0.00000
531 0.0328 0.00000
532 0.0028 0.00000
533 -0.0066 0.00000
534 0.0284 0.00000
535 0.0931 0.00000
536 -0.0301 0.00000
537 -0.0480 0.00000
538 -0.0277 0.00000
539 -0.0313 0.00000
540 -0.0605 0.00000
541 -0.0099 0.00000
542 -0.2243 0.00000
543 -0.1658 0.00000
544 -0.0129 0.00000
545 0.0384 0.00000
546 -0.0233 0.00000
547 0.1073 0.00000
548 0.0069 0.00000
549 -0.0049 0.00000
550 0.1045 0.00000
551 -0.0072 0.00000
552 0.0108 0.00000
553 -0.0002 0.00000
554 0.0984 0.00000
555 -0.0376 0.00000
556 0.0372 0.00000
557 -0.0013 0.00000
558 0.0257 0.00000
559 -0.0166 0.00000
560 0.0545 0.00000
561 -0.0095 0.00000
562 0.0248 0.00000
563 -0.1194 0.00000
564 0.0248 0.00000
565 -0.1563 0.00000
566 0.0225 0.00000
567 0.0422 0.00000
568 -0.2016 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 12 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
8.94107 8.00723 27.25568
8.00747 -6.90547 -8.01229
27.25627 -8.01230 -8.13702
POSITION FORCE-CONSTANT FOR ION 12 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.032742 0.064014 -0.016344
6.91212 12.64202 2.47850 0.013036 -0.028007 -0.002466
3.30114 13.37095 6.54526 0.030428 0.014204 -0.036621
1.58211 14.48371 12.77615 0.016579 0.009873 0.000720
5.66537 1.17627 10.96933 -0.000569 0.008915 0.011193
5.21834 4.06796 1.48534 0.017300 0.057923 0.041354
3.10052 6.07421 7.38022 0.072897 -0.056708 -0.030305
7.00621 4.35706 5.61532 0.119808 0.046598 -0.107864
7.95648 3.23705 10.79214 0.076429 -0.002206 0.204486
10.46410 4.64492 1.65089 -0.186649 0.129975 -0.022147
7.14046 7.15171 14.59836 0.171758 -0.129254 0.190936
7.56563 8.55524 5.89892 -5.924629 -13.098221 -43.256519
7.08709 11.41785 5.56091 -0.049806 -0.166830 -0.138754
7.87589 14.15857 9.20561 -0.009783 0.010852 -0.002427
12.55273 0.37948 6.64386 0.055054 0.022646 -0.024130
2.68650 0.52679 2.77040 0.020095 0.016490 -0.018601
0.46815 11.32224 4.06449 0.012578 0.012510 -0.012137
4.82497 10.05974 14.58369 -0.027690 -0.027741 0.087655
3.88877 7.78641 10.68470 -0.020654 -0.017493 0.019653
0.24402 8.81852 8.03446 0.038822 -0.000434 0.013566
12.14378 9.39982 0.59570 -0.025379 0.000607 0.040872
9.96516 0.75406 1.54958 -0.052262 0.059165 -0.000643
14.38940 14.31921 1.27489 -0.000672 0.008834 0.000126
14.08625 5.15619 4.15751 0.002224 -0.037824 -0.022552
3.26092 6.85370 0.04397 0.037615 0.002500 0.031502
1.46944 5.54052 10.95839 0.009252 0.001432 0.035595
11.87646 7.09844 13.40931 0.026624 -0.053296 0.026541
9.80663 13.22778 12.20053 0.052526 -0.022881 0.016506
14.26176 12.03870 12.26813 -0.063579 0.013297 0.003122
13.56389 3.49200 11.05340 0.016524 -0.039555 0.042000
6.94073 1.39539 3.23779 -0.034576 -0.095495 0.018114
6.69807 13.76927 2.91821 -0.019888 0.025274 0.032852
5.73006 14.19730 3.98090 0.000396 -0.010057 -0.003841
4.89931 13.43949 4.79360 0.009115 0.002636 -0.017037
4.14177 14.13787 5.74256 -0.028983 -0.016311 0.027316
3.08834 13.71051 7.86363 -0.004727 0.007323 0.027750
1.84945 13.32218 8.40267 0.001290 0.002203 -0.004271
1.54259 13.57888 9.74126 -0.005772 -0.002470 -0.000693
2.49606 14.22376 10.52246 0.006785 0.002165 0.002539
2.52949 -0.01532 12.00083 -0.031734 -0.017192 -0.008826
4.56728 0.65488 11.07201 0.004084 -0.013327 -0.021598
3.72340 14.60059 9.97406 0.001691 0.005183 0.006590
4.05908 14.35418 8.65308 0.000233 0.001318 -0.010450
4.22965 0.85440 5.88760 0.001474 0.004491 -0.003893
5.07414 1.59449 5.05825 0.000155 -0.006368 -0.002350
5.88016 0.90440 4.16291 0.010294 0.013388 -0.010746
4.04391 1.46060 13.38077 -0.002974 -0.007950 -0.014428
3.08155 2.32560 13.91170 -0.000625 -0.004226 -0.000463
3.39216 3.15733 14.98597 0.011454 0.006018 0.014097
5.32635 1.42589 13.94171 -0.000322 -0.005620 -0.010091
5.73010 2.34468 -0.02139 -0.010740 0.018069 0.006781
4.76818 3.21885 0.50108 -0.024769 -0.054385 -0.058104
4.36192 4.78614 2.30430 0.015838 -0.033544 -0.021350
4.74635 6.09826 2.58849 -0.023951 -0.013059 0.033499
3.95336 6.87997 3.42936 0.005614 0.007052 -0.001137
3.22089 4.22932 2.89355 -0.002517 0.012265 0.001886
2.42816 5.03247 3.72017 0.009704 0.000888 -0.010066
2.77735 6.36095 3.98043 0.000159 0.011174 -0.000744
4.18722 5.48975 7.34636 -0.086067 0.060736 0.054674
6.16769 4.66812 6.44669 -0.150199 0.082742 0.119019
6.18888 4.44474 7.91424 -0.013184 -0.010714 0.002183
7.18922 3.89859 8.69198 0.012041 -0.007723 0.007540
6.93271 3.79430 10.06494 -0.089340 0.068317 -0.077591
8.27940 3.64007 12.06486 -0.082791 0.046256 -0.172964
9.16911 2.78014 12.73449 0.065642 -0.007526 0.123397
9.65997 3.11174 13.99701 0.030268 -0.087610 -0.080233
9.20100 4.28941 14.57782 -0.023246 0.152823 0.131333
9.59567 4.97547 0.85859 0.290198 -0.470206 -0.018199
7.91384 6.23031 14.83245 -0.297202 0.210863 -0.441754
8.29243 5.11441 13.92044 -0.027413 0.019610 0.068083
7.83424 4.84145 12.64225 -0.042423 0.017376 -0.009620
5.68755 4.15554 10.61083 0.042526 -0.014309 -0.010724
4.69421 4.71898 9.80326 -0.010978 0.012288 -0.026544
4.97468 4.88772 8.45116 0.020751 -0.015910 0.015934
8.50706 6.78048 2.23805 -0.057890 -0.063607 -0.057450
8.71780 6.08333 3.43724 -0.092957 0.084272 -0.378184
8.48207 6.70954 4.65263 -1.438285 1.762160 2.042338
8.03896 8.10350 2.27579 0.289923 -0.592908 0.059224
7.76342 8.71700 3.50377 -1.326482 1.687950 4.857330
7.98211 8.00951 4.68533 -4.611027 5.792989 16.471914
8.48382 8.75262 6.90546 8.479706 2.738388 14.584028
7.97079 8.86115 8.20508 3.324374 1.071659 5.401240
8.83820 9.11272 9.26833 -0.968155 -0.027411 -0.077878
9.85753 8.89302 6.67462 1.574239 0.219959 0.137877
10.71366 9.14193 7.75034 -0.142161 0.030920 0.115434
10.21227 9.25451 9.04918 0.645721 0.139901 0.184940
7.67737 12.20295 6.28514 0.101717 0.007228 0.208151
8.06017 13.58301 8.14076 0.010496 -0.054729 -0.030060
9.22149 13.69194 7.21567 -0.002168 -0.008257 -0.008683
10.38020 14.42573 7.36775 0.002336 -0.003908 -0.019036
11.34088 14.32653 6.35053 -0.049807 -0.035144 0.004593
13.70055 0.20899 5.88957 -0.038658 -0.002661 0.025032
14.41266 1.38070 5.59799 0.007294 0.007396 -0.006125
0.50689 1.37485 4.87741 -0.006507 -0.002530 0.001731
0.89014 0.13834 4.37228 0.016049 -0.003320 -0.014194
1.85046 14.46794 3.30568 -0.030967 -0.009660 0.020542
0.77016 12.50477 3.97863 -0.027460 -0.015333 0.018982
0.15316 13.65735 4.68623 -0.006979 0.001290 0.000807
14.07981 13.63040 5.41563 0.000805 -0.014918 -0.007943
11.08902 13.57298 5.18823 -0.004182 0.005174 -0.002638
9.90671 12.83559 5.05902 -0.011600 0.014412 0.022317
8.98540 12.88315 6.09810 0.008443 0.001010 -0.011591
2.53959 12.30345 2.22215 -0.008590 0.005825 0.010813
2.76837 12.82412 0.94389 0.007896 -0.009585 -0.005088
3.56150 12.12014 0.04317 -0.003486 0.007774 0.002745
3.06214 11.05144 2.57489 -0.002197 0.000374 0.012296
3.84682 10.34344 1.66831 -0.000391 0.028118 -0.003053
4.12117 10.89201 0.41539 0.011967 -0.015488 -0.036843
5.56852 10.75286 13.63444 0.050967 0.041233 -0.083687
5.59821 10.24674 12.33514 0.004229 0.032486 0.018076
6.27419 10.96686 11.34448 -0.025497 -0.005504 -0.058530
6.27762 11.90970 13.97679 -0.007326 -0.013909 0.018736
6.94292 12.61267 12.97587 0.001935 -0.000329 -0.017902
6.92543 12.16247 11.65160 -0.023131 0.000439 0.026651
2.82875 8.29661 10.33235 0.027896 -0.005838 -0.010930
1.00545 8.81435 8.99186 -0.047177 0.004869 -0.044300
0.87473 9.57527 10.27686 0.003880 0.003309 0.011272
-0.09717 10.47686 10.67909 -0.019211 0.017543 -0.008308
0.08321 11.03714 11.94725 0.024205 -0.035057 -0.013029
11.81085 10.60756 0.81083 0.010500 -0.050815 -0.005904
10.42125 10.98336 0.99240 0.029917 0.050632 0.028038
10.01553 12.29487 1.14956 -0.004481 -0.007640 0.001345
11.00547 13.29140 1.18374 -0.018977 0.065272 0.007517
10.96967 0.03771 1.47311 0.037143 -0.116308 -0.008461
13.17063 14.19057 1.27849 0.006780 -0.014605 -0.002134
12.37050 12.95575 1.07228 -0.000009 -0.016432 0.001621
12.80289 11.66590 0.87605 -0.016229 0.016838 0.004460
1.14977 10.72694 12.78773 -0.000479 0.000945 0.003364
2.11444 9.80681 12.35906 -0.002344 -0.000400 0.001221
1.96471 9.25383 11.09174 -0.001808 0.001520 -0.006197
12.65326 1.80622 2.13596 -0.005042 -0.025426 -0.012258
11.92242 2.32507 3.21704 -0.004481 0.001921 0.001402
12.35149 3.48152 3.86024 -0.006742 0.001700 -0.010887
13.78462 2.48652 1.66817 0.002112 0.000218 -0.003045
14.21258 3.64397 2.31597 -0.003893 -0.003228 0.001231
13.51432 4.12208 3.42627 0.018155 0.030029 0.016789
13.50946 6.42405 4.17306 0.010909 0.015606 0.022907
14.15713 7.37183 4.97322 -0.017804 -0.001263 -0.031838
13.68610 8.68316 4.99563 -0.012637 0.001451 -0.041995
12.37927 6.76056 3.42820 -0.026894 -0.004492 0.000731
11.91624 8.07973 3.46959 0.049889 0.005617 0.051620
12.57043 9.04474 4.23638 0.013246 0.015075 -0.038230
2.34538 6.46776 14.23056 -0.041663 -0.010480 -0.057445
1.48648 5.87785 12.13822 -0.029942 -0.003892 -0.045709
0.34626 6.23312 13.03324 -0.007251 0.000688 0.000913
14.03503 6.35318 12.63878 0.004862 -0.007178 -0.011298
13.22458 6.80352 13.68480 -0.016654 0.006487 -0.008930
11.58158 8.39329 13.09957 -0.056247 0.070576 -0.054577
10.22089 8.73474 12.99915 0.071923 0.020993 0.024413
9.83325 10.04746 12.72480 -0.001316 0.033848 -0.007641
10.82037 11.00515 12.49955 0.016405 -0.066435 0.041127
10.72419 12.44145 12.28699 -0.065998 -0.004848 -0.021930
12.95419 11.85347 12.33929 -0.000942 0.031913 -0.033599
12.18712 10.64325 12.56205 -0.055245 -0.031475 0.002514
12.59181 9.35428 12.87324 -0.010729 0.009318 -0.017715
13.78425 7.08179 -0.03977 0.005183 -0.005269 -0.002643
0.11272 6.97309 0.32893 -0.000186 -0.000553 0.003717
0.85837 6.52483 14.30418 0.009815 0.000222 0.002433
12.49985 14.25050 11.88808 -0.000865 -0.008725 0.000348
11.90637 0.20260 10.89610 -0.009634 -0.001815 -0.003779
12.21772 1.51578 10.56583 -0.006977 -0.004463 0.001423
13.54070 0.25004 12.69649 -0.001428 -0.001458 0.001495
13.84027 1.56722 12.37613 -0.002727 -0.005547 0.004245
13.18604 2.20295 11.31038 0.013290 0.040891 -0.014093
12.99325 4.16509 9.96157 -0.009708 0.027517 -0.037039
13.76992 4.33156 8.81709 0.009438 -0.008711 0.011428
13.24817 5.06478 7.74887 -0.022786 -0.002462 0.009806
11.71902 4.72503 10.07098 0.019332 -0.004331 -0.034789
11.21029 5.45849 8.99476 -0.052287 -0.003995 0.000480
11.97062 5.62471 7.83358 0.007086 -0.028896 -0.026053
7.40491 0.25079 2.56876 0.003098 0.020095 -0.011263
3.74150 0.68340 12.22432 0.014061 0.012539 0.021382
4.93806 5.29270 6.18987 0.082069 -0.048310 -0.046424
8.71178 6.09204 1.00750 -0.010859 0.322488 0.477809
7.19766 12.67306 7.52703 -0.017458 0.036960 -0.110924
1.77398 13.05396 3.15375 0.020424 0.005500 -0.015368
2.19321 8.09301 9.11103 0.016096 -0.018880 0.011276
12.30368 0.54365 1.58527 0.008184 0.023273 -0.002662
2.62996 6.02880 12.92544 0.019926 0.001452 0.040822
12.14735 12.90559 12.18585 0.055141 0.004515 0.005637
4.86019 12.35332 4.72842 -0.002230 0.005872 0.006662
1.13250 12.83212 7.74347 -0.002901 -0.002811 0.002093
0.57038 13.31026 10.15313 -0.000396 -0.002234 -0.003833
5.09487 -0.01510 8.31758 0.004676 -0.005295 0.001448
3.57998 1.35851 6.60310 0.000319 -0.002689 -0.001570
5.10068 2.68095 5.10130 -0.003856 -0.002754 0.001120
2.72285 3.91092 0.36041 -0.002213 0.000806 -0.004331
2.08404 2.35968 13.47442 0.001423 -0.000014 -0.000006
6.07944 0.75522 13.53267 -0.002811 -0.006446 -0.001084
6.72918 2.34649 0.41405 -0.000881 -0.009356 0.002592
4.25784 7.90367 3.65190 -0.022201 0.002152 0.005810
5.64719 6.50148 2.12867 -0.045548 -0.013900 -0.024850
2.95976 3.18537 2.70970 0.002406 -0.001129 -0.003201
1.52270 4.62496 4.17014 0.000546 0.002947 -0.000578
2.15269 6.97584 4.62705 0.003556 0.000304 -0.003078
8.25551 0.28734 1.98320 0.018598 -0.004076 -0.005373
8.13926 3.56649 8.27408 0.003075 0.002810 0.005011
9.46187 1.85509 12.23692 0.004158 -0.002170 0.003797
10.34901 2.45671 14.52929 -0.001542 -0.004853 -0.003546
7.16085 5.52639 12.13056 0.009296 -0.001722 -0.014514
5.49570 3.96558 11.66608 -0.009422 -0.002942 -0.000084
3.72219 5.00149 10.21158 -0.000183 0.004892 -0.001753
8.63381 6.16078 5.57990 0.085019 -0.059107 -0.101593
9.02101 5.04087 3.42646 0.027169 0.024544 0.086023
7.84003 8.63836 1.35011 -0.048662 0.099130 0.135783
7.37174 9.73422 3.54705 0.008862 0.141256 -0.252527
8.43259 9.19370 10.27763 0.104965 0.030258 0.158494
6.89787 8.73831 8.36307 0.072727 -0.079071 -0.262883
10.25872 8.80031 5.66577 -0.059868 0.003426 0.082230
11.78514 9.23388 7.56028 0.027856 -0.005464 0.048639
10.88532 9.43616 9.88795 0.053686 -0.017706 -0.005342
4.64877 5.64588 5.27345 -0.003667 -0.002996 0.020882
10.62636 0.37756 8.29535 0.001231 -0.005890 -0.001199
14.03329 2.32655 5.98311 0.000453 0.000471 0.003928
1.03854 2.28638 4.60646 -0.001296 -0.000928 -0.000198
13.56774 12.70820 5.68768 -0.004551 -0.000499 0.004961
11.81855 13.55399 4.38142 -0.000301 -0.003925 0.000005
9.72032 12.24179 4.16304 0.014961 0.005664 0.008467
3.67200 12.46162 14.08477 0.002548 -0.007171 0.000254
2.33415 13.77784 0.65058 -0.002392 -0.001736 -0.000594
2.85322 10.63172 3.55751 -0.006158 0.003063 0.001598
4.26262 9.36874 1.91797 -0.018892 -0.008863 -0.006031
6.28170 10.58305 10.32209 0.039315 -0.012991 0.017874
5.09212 9.31040 12.09925 0.001646 0.002163 -0.012603
6.37062 12.33586 -0.01487 -0.003315 0.006354 -0.003431
7.49950 13.51455 13.22862 0.002841 0.000372 0.004596
7.42767 12.74449 10.88105 0.002802 -0.016680 -0.002338
6.32610 12.35425 7.93937 0.029995 -0.047724 0.015071
14.09941 10.70405 9.93707 -0.015368 -0.013597 -0.005477
9.69430 10.17071 0.99738 0.009753 0.007878 -0.031254
8.95790 12.53447 1.28500 0.004302 0.008118 -0.005989
13.86131 11.40731 0.81621 -0.003929 -0.002796 -0.001704
1.23233 11.21786 13.75728 -0.002143 -0.001872 -0.002522
2.95460 9.54994 13.00470 -0.000121 0.001613 -0.006708
11.79829 3.87515 4.71360 0.013376 -0.003555 0.013276
11.02209 1.81923 3.56058 0.005650 -0.010685 0.002469
14.34810 2.09183 0.82552 -0.001596 -0.002454 -0.000912
0.07040 4.21031 2.08127 -0.002859 0.001287 -0.001873
14.21254 9.42091 5.59919 -0.020317 -0.007277 0.002832
-0.01132 7.12463 5.66532 -0.007731 -0.002571 0.004562
11.86196 6.01477 2.82423 0.042051 -0.002227 0.005005
11.04183 8.34732 2.87706 0.035509 0.034092 -0.012849
12.21940 10.07763 4.23454 -0.006761 -0.024469 0.021599
2.50486 7.36566 8.43984 -0.009952 0.036837 0.023675
13.63405 6.19054 11.63898 -0.004292 0.004649 -0.005198
9.47047 7.96753 13.18466 0.009709 0.008489 -0.039032
8.77757 10.32005 12.69877 0.012669 -0.005729 -0.027062
13.63994 9.08419 12.96413 -0.001387 0.002643 -0.006051
13.09780 7.43104 0.72829 0.006131 0.008232 -0.000325
0.51208 7.18301 1.32213 -0.002639 0.002206 -0.000968
11.71525 2.00915 9.73547 0.004678 0.003659 -0.003117
11.07275 14.34952 10.27307 0.004026 -0.007933 -0.005045
14.00163 14.44519 13.44824 -0.000764 -0.002074 -0.001602
14.59555 2.11545 12.93824 0.001100 0.001679 -0.002375
13.84873 5.21437 6.85150 0.003838 0.000176 0.002185
14.77693 3.91491 8.78749 0.000524 -0.001683 0.001876
11.14427 4.59156 10.98905 0.005545 0.008371 -0.002967
10.22398 5.91877 9.07192 0.019353 0.049354 -0.010465
11.57888 6.21367 7.00378 -0.011802 0.044517 0.035354
3.57138 6.03858 12.54076 -0.007361 0.011597 -0.010626
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 12 DIRECTION 3 : -0.726 -1.052 -3.175
rigid augmentation : 0.000 0.000 -0.649
ionic contribution : 0.000 0.000 6.000
Berry contribution : -0.726 -1.052 -8.527
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 37/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 40( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788791E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788747E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11916321
-V(xc)+E(xc) XCENC = 0.14219161
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27435036
---------------------------------------------------
free energy TOTEN = -0.25132196 eV
energy without entropy = -0.25132196
----------------------------------------- Iteration 40( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788791E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788747E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13901E+01 rms(broyden)= 0.13675E+01
rms(prec ) = 0.14684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11916321
-V(xc)+E(xc) XCENC = 0.14219161
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25436691
---------------------------------------------------
free energy TOTEN = -0.23133851 eV
energy without entropy = -0.23133851
----------------------------------------- Iteration 40( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483179; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483252; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.71463E+00 rms(broyden)= 0.71262E+00
rms(prec ) = 0.75993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12662045
-V(xc)+E(xc) XCENC = 0.15144334
PAW double counting = 0.00973156 -0.00973915
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24805287
---------------------------------------------------
free energy TOTEN = -0.22323757 eV
energy without entropy = -0.22323757
----------------------------------------- Iteration 40( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483142; 870.000000 electrons
Band energy:-0.788779E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483289; 870.000000 electrons
Band energy:-0.788759E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.31624E+00 rms(broyden)= 0.31598E+00
rms(prec ) = 0.33436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
0.7868 2.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13283702
-V(xc)+E(xc) XCENC = 0.15878282
PAW double counting = 0.03619109 -0.03620729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24305997
---------------------------------------------------
free energy TOTEN = -0.21713037 eV
energy without entropy = -0.21713037
----------------------------------------- Iteration 40( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483090; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483341; 870.000000 electrons
Band energy:-0.788761E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.87744E-01 rms(broyden)= 0.87639E-01
rms(prec ) = 0.97118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.3985 1.4749 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13495329
-V(xc)+E(xc) XCENC = 0.16191129
PAW double counting = 0.05749449 -0.05751935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24155250
---------------------------------------------------
free energy TOTEN = -0.21461937 eV
energy without entropy = -0.21461937
----------------------------------------- Iteration 40( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483095; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483337; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.26038E-01 rms(broyden)= 0.25997E-01
rms(prec ) = 0.33139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.4380 1.6137 0.8291 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13473944
-V(xc)+E(xc) XCENC = 0.16186474
PAW double counting = 0.06508471 -0.06511198
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24176308
---------------------------------------------------
free energy TOTEN = -0.21466505 eV
energy without entropy = -0.21466505
----------------------------------------- Iteration 40( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483041; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483390; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14448E-01 rms(broyden)= 0.14413E-01
rms(prec ) = 0.19941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.5121 1.9146 1.2910 0.7507 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13467951
-V(xc)+E(xc) XCENC = 0.16175696
PAW double counting = 0.06594568 -0.06597295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24180106
---------------------------------------------------
free energy TOTEN = -0.21475089 eV
energy without entropy = -0.21475089
----------------------------------------- Iteration 40( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483068; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483363; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.86772E-02 rms(broyden)= 0.86467E-02
rms(prec ) = 0.12672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
2.5596 2.0810 1.3801 0.8457 0.8457 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13463344
-V(xc)+E(xc) XCENC = 0.16167281
PAW double counting = 0.06643114 -0.06645844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24183076
---------------------------------------------------
free energy TOTEN = -0.21481869 eV
energy without entropy = -0.21481869
----------------------------------------- Iteration 40( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483044; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483387; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.40079E-02 rms(broyden)= 0.39973E-02
rms(prec ) = 0.73126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.4927 2.3768 1.6084 1.3342 0.7873 0.7873 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13462590
-V(xc)+E(xc) XCENC = 0.16165135
PAW double counting = 0.06650692 -0.06653425
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24183411
---------------------------------------------------
free energy TOTEN = -0.21483599 eV
energy without entropy = -0.21483599
----------------------------------------- Iteration 40( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483039; 870.000000 electrons
Band energy:-0.788778E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483392; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.24839E-02 rms(broyden)= 0.24813E-02
rms(prec ) = 0.42448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
3.3310 2.5075 1.7718 1.1750 1.1750 0.7886 0.7886 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13464356
-V(xc)+E(xc) XCENC = 0.16165013
PAW double counting = 0.06646274 -0.06649004
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24181534
---------------------------------------------------
free energy TOTEN = -0.21483608 eV
energy without entropy = -0.21483608
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0228 0.00000
2 0.3478 0.00000
3 -0.1599 0.00000
4 0.0184 0.00000
5 0.0023 0.00000
6 0.0436 0.00000
7 0.0404 0.00000
8 -0.0368 0.00000
9 -0.0158 0.00000
10 -0.0215 0.00000
11 -0.0302 0.00000
12 -2.1141 0.00000
13 -0.0436 0.00000
14 -0.0181 0.00000
15 -0.0973 0.00000
16 0.0292 0.00000
17 0.0106 0.00000
18 -0.0086 0.00000
19 0.0329 0.00000
20 -0.0142 0.00000
21 -0.0361 0.00000
22 -1.1236 0.00000
23 -1.7884 0.00000
24 -1.1139 0.00000
25 -0.0082 0.00000
26 0.0094 0.00000
27 -0.0075 0.00000
28 0.0276 0.00000
29 -0.1496 0.00000
30 0.0379 0.00000
31 0.0285 0.00000
32 -0.0233 0.00000
33 -0.0169 0.00000
34 0.0079 0.00000
35 -0.7446 0.00000
36 -0.0123 0.00000
37 -0.0063 0.00000
38 -0.0304 0.00000
39 0.0363 0.00000
40 -0.1518 0.00000
41 0.0338 0.00000
42 -0.0027 0.00000
43 -0.0570 0.00000
44 0.2388 0.00000
45 -0.0068 0.00000
46 0.0143 0.00000
47 0.3593 0.00000
48 -0.0137 0.00000
49 0.0397 0.00000
50 -0.1969 0.00000
51 0.0411 0.00000
52 -0.0420 0.00000
53 0.0386 0.00000
54 -0.0104 0.00000
55 -0.0213 0.00000
56 -0.0393 0.00000
57 0.0340 0.00000
58 -0.0024 0.00000
59 -0.0119 0.00000
60 0.0294 0.00000
61 0.0320 0.00000
62 0.0044 0.00000
63 0.2059 0.00000
64 -0.0300 0.00000
65 -0.0130 0.00000
66 -0.0039 0.00000
67 0.0183 0.00000
68 0.4137 0.00000
69 0.0208 0.00000
70 -0.0534 0.00000
71 0.2210 0.00000
72 -0.0182 0.00000
73 0.0101 0.00000
74 -0.1243 0.00000
75 -0.0392 0.00000
76 0.0448 0.00000
77 0.2319 0.00000
78 0.0737 0.00000
79 -0.1778 0.00000
80 -0.0059 0.00000
81 0.0378 0.00000
82 -0.0623 0.00000
83 0.0356 0.00000
84 0.0345 0.00000
85 -0.0322 0.00000
86 0.0321 0.00000
87 -0.0160 0.00000
88 0.0341 0.00000
89 -0.0035 0.00000
90 0.0200 0.00000
91 -0.0400 0.00000
92 -0.0297 0.00000
93 -0.0157 0.00000
94 -0.0072 0.00000
95 0.0318 0.00000
96 0.0258 0.00000
97 -0.0502 0.00000
98 0.0188 0.00000
99 0.0911 0.00000
100 -0.0135 0.00000
101 0.0354 0.00000
102 0.0255 0.00000
103 0.3889 0.00000
104 -0.0120 0.00000
105 -0.0960 0.00000
106 -0.0168 0.00000
107 0.0180 0.00000
108 0.3492 0.00000
109 -0.0388 0.00000
110 0.0003 0.00000
111 -0.0194 0.00000
112 0.1057 0.00000
113 -0.1053 0.00000
114 -0.0743 0.00000
115 0.0194 0.00000
116 0.3430 0.00000
117 0.0191 0.00000
118 0.0299 0.00000
119 -0.0250 0.00000
120 -0.0904 0.00000
121 0.0247 0.00000
122 0.0222 0.00000
123 -0.0330 0.00000
124 0.0717 0.00000
125 0.0334 0.00000
126 -0.0203 0.00000
127 -0.1020 0.00000
128 0.0204 0.00000
129 -0.0191 0.00000
130 0.0207 0.00000
131 0.0399 0.00000
132 -0.0501 0.00000
133 0.0345 0.00000
134 0.0158 0.00000
135 0.0210 0.00000
136 -0.0128 0.00000
137 -0.0152 0.00000
138 0.0252 0.00000
139 0.0327 0.00000
140 -0.0034 0.00000
141 0.2064 0.00000
142 0.0235 0.00000
143 0.0713 0.00000
144 -0.0759 0.00000
145 0.0392 0.00000
146 -0.0112 0.00000
147 0.1145 0.00000
148 -0.0033 0.00000
149 -0.0275 0.00000
150 0.0234 0.00000
151 -0.0056 0.00000
152 -0.0129 0.00000
153 -0.1233 0.00000
154 -0.0634 0.00000
155 0.0293 0.00000
156 0.0128 0.00000
157 0.0308 0.00000
158 0.0296 0.00000
159 0.1031 0.00000
160 -0.0432 0.00000
161 -0.0136 0.00000
162 0.0527 0.00000
163 -0.0909 0.00000
164 0.0212 0.00000
165 0.0340 0.00000
166 -0.0223 0.00000
167 -0.0336 0.00000
168 0.0151 0.00000
169 0.0163 0.00000
170 -0.0283 0.00000
171 -0.0234 0.00000
172 -0.0024 0.00000
173 -0.0098 0.00000
174 0.0026 0.00000
175 -0.0402 0.00000
176 -0.0157 0.00000
177 0.0088 0.00000
178 0.0731 0.00000
179 0.0094 0.00000
180 -0.1599 0.00000
181 -0.0214 0.00000
182 0.0227 0.00000
183 0.0339 0.00000
184 0.0177 0.00000
185 0.3082 0.00000
186 -0.0659 0.00000
187 -0.0162 0.00000
188 -0.0346 0.00000
189 0.0325 0.00000
190 0.0819 0.00000
191 0.0067 0.00000
192 0.0222 0.00000
193 0.0464 0.00000
194 -0.1072 0.00000
195 -0.0002 0.00000
196 0.0018 0.00000
197 -0.0147 0.00000
198 -0.0099 0.00000
199 -0.0257 0.00000
200 -0.0111 0.00000
201 -0.0021 0.00000
202 -0.0599 0.00000
203 0.0526 0.00000
204 0.0503 0.00000
205 -0.1966 0.00000
206 -0.0487 0.00000
207 -0.0093 0.00000
208 -0.0212 0.00000
209 0.0100 0.00000
210 0.0077 0.00000
211 -0.0345 0.00000
212 -0.0217 0.00000
213 -0.0032 0.00000
214 0.0290 0.00000
215 -0.0600 0.00000
216 -0.0117 0.00000
217 -0.0216 0.00000
218 -0.0396 0.00000
219 -0.0026 0.00000
220 -0.0223 0.00000
221 -0.0032 0.00000
222 0.0881 0.00000
223 0.0776 0.00000
224 0.0111 0.00000
225 0.0248 0.00000
226 0.0027 0.00000
227 -0.0670 0.00000
228 0.0395 0.00000
229 0.0088 0.00000
230 -0.0117 0.00000
231 -0.0600 0.00000
232 -0.0049 0.00000
233 0.0100 0.00000
234 0.0059 0.00000
235 0.0227 0.00000
236 0.0134 0.00000
237 -0.0014 0.00000
238 0.0096 0.00000
239 -0.0014 0.00000
240 -0.0507 0.00000
241 -0.0209 0.00000
242 -0.0614 0.00000
243 -0.0175 0.00000
244 -0.0432 0.00000
245 -0.0660 0.00000
246 -0.0281 0.00000
247 -0.0119 0.00000
248 -0.0339 0.00000
249 -0.0064 0.00000
250 -0.0392 0.00000
251 0.0051 0.00000
252 -0.0238 0.00000
253 0.0058 0.00000
254 -0.0131 0.00000
255 -0.0025 0.00000
256 -0.0231 0.00000
257 -0.0071 0.00000
258 -0.0264 0.00000
259 0.0285 0.00000
260 -0.0106 0.00000
261 -0.0317 0.00000
262 -0.1099 0.00000
263 0.0117 0.00000
264 -0.0603 0.00000
265 -0.0006 0.00000
266 -0.0011 0.00000
267 -0.0088 0.00000
268 -0.0379 0.00000
269 0.0132 0.00000
270 -0.0056 0.00000
271 -0.0352 0.00000
272 -0.0537 0.00000
273 -0.0354 0.00000
274 -0.0108 0.00000
275 -0.1741 0.00000
276 0.0014 0.00000
277 -0.0198 0.00000
278 -0.0151 0.00000
279 0.0173 0.00000
280 -0.0142 0.00000
281 -0.0621 0.00000
282 -0.0225 0.00000
283 0.0206 0.00000
284 0.0027 0.00000
285 -0.0166 0.00000
286 -0.0471 0.00000
287 0.0448 0.00000
288 -0.0585 0.00000
289 -0.2992 0.00000
290 0.0159 0.00000
291 -0.0928 0.00000
292 -0.0343 0.00000
293 0.0184 0.00000
294 -0.7156 0.00000
295 -0.0278 0.00000
296 -0.0705 0.00000
297 -0.0460 0.00000
298 -0.0160 0.00000
299 -0.0479 0.00000
300 -0.0141 0.00000
301 -0.0065 0.00000
302 -0.0229 0.00000
303 -0.1015 0.00000
304 -0.1359 0.00000
305 -0.0751 0.00000
306 -0.0538 0.00000
307 -0.0497 0.00000
308 -0.0376 0.00000
309 -0.0133 0.00000
310 -0.0099 0.00000
311 0.0091 0.00000
312 0.0674 0.00000
313 0.0087 0.00000
314 -0.0636 0.00000
315 0.0333 0.00000
316 -0.0177 0.00000
317 -0.0694 0.00000
318 0.0136 0.00000
319 -0.0804 0.00000
320 -0.0821 0.00000
321 -0.0507 0.00000
322 -0.0151 0.00000
323 -0.0151 0.00000
324 0.0211 0.00000
325 0.0468 0.00000
326 -0.0900 0.00000
327 0.0051 0.00000
328 0.0286 0.00000
329 0.0272 0.00000
330 0.0038 0.00000
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568 -0.0081 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 13 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
17.22131 18.75890 13.24395
18.75912 20.86456 16.36186
13.24345 16.36168 13.49554
POSITION FORCE-CONSTANT FOR ION 13 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.038842 -0.053263 0.020204
6.91212 12.64202 2.47850 -0.042064 -0.099756 0.087678
3.30114 13.37095 6.54526 0.111404 -0.011594 -0.133298
1.58211 14.48371 12.77615 0.014263 -0.002635 -0.015223
5.66537 1.17627 10.96933 -0.021860 -0.005325 0.000837
5.21834 4.06796 1.48534 -0.000308 0.006535 0.006591
3.10052 6.07421 7.38022 0.107976 -0.050163 -0.007260
7.00621 4.35706 5.61532 -0.141043 0.039000 0.123553
7.95648 3.23705 10.79214 -0.010462 0.008530 -0.008993
10.46410 4.64492 1.65089 -0.010300 0.005550 -0.002544
7.14046 7.15171 14.59836 -0.006248 0.004639 0.002741
7.56563 8.55524 5.89892 -0.060210 -0.020157 -0.052519
7.08709 11.41785 5.56091 -22.016222 -22.258999 -18.695407
7.87589 14.15857 9.20561 -0.042706 -0.126041 0.022902
12.55273 0.37948 6.64386 0.435492 0.223353 -0.095923
2.68650 0.52679 2.77040 0.058788 0.011678 -0.025440
0.46815 11.32224 4.06449 0.019386 -0.020985 -0.010632
4.82497 10.05974 14.58369 -0.011350 -0.007938 0.019247
3.88877 7.78641 10.68470 0.008339 -0.002422 -0.001156
0.24402 8.81852 8.03446 0.009493 -0.001056 0.001631
12.14378 9.39982 0.59570 0.002800 -0.011847 -0.000379
9.96516 0.75406 1.54958 -0.031180 0.004703 0.001735
14.38940 14.31921 1.27489 0.003366 -0.000752 -0.003372
14.08625 5.15619 4.15751 0.007417 0.007956 0.003691
3.26092 6.85370 0.04397 0.010326 0.002695 0.006116
1.46944 5.54052 10.95839 0.005906 0.002359 0.003182
11.87646 7.09844 13.40931 0.009140 -0.010478 0.003216
9.80663 13.22778 12.20053 0.001546 -0.008614 0.007611
14.26176 12.03870 12.26813 0.032463 -0.011336 -0.000372
13.56389 3.49200 11.05340 0.004402 0.012608 -0.003628
6.94073 1.39539 3.23779 0.056969 0.055555 -0.038582
6.69807 13.76927 2.91821 0.110878 0.144306 -0.078394
5.73006 14.19730 3.98090 0.057484 -0.011816 -0.005920
4.89931 13.43949 4.79360 0.224844 0.041902 0.129052
4.14177 14.13787 5.74256 -0.131084 -0.035815 0.112767
3.08834 13.71051 7.86363 -0.046693 0.049268 0.166990
1.84945 13.32218 8.40267 0.012436 -0.003039 -0.034089
1.54259 13.57888 9.74126 -0.002469 0.003277 0.015630
2.49606 14.22376 10.52246 0.004951 -0.009274 -0.030629
2.52949 -0.01532 12.00083 -0.006582 0.008781 0.040159
4.56728 0.65488 11.07201 0.034499 0.016419 -0.001731
3.72340 14.60059 9.97406 -0.009556 0.000938 0.009586
4.05908 14.35418 8.65308 -0.005109 -0.006937 -0.036097
4.22965 0.85440 5.88760 -0.003144 -0.011044 -0.027483
5.07414 1.59449 5.05825 0.001575 -0.038129 -0.010014
5.88016 0.90440 4.16291 -0.031169 0.000683 0.011574
4.04391 1.46060 13.38077 0.000564 0.001771 0.001651
3.08155 2.32560 13.91170 -0.002918 0.000067 -0.000726
3.39216 3.15733 14.98597 0.000210 0.001709 0.000885
5.32635 1.42589 13.94171 0.000705 -0.004637 -0.003972
5.73010 2.34468 -0.02139 -0.004192 0.000301 0.003040
4.76818 3.21885 0.50108 -0.006094 -0.006157 -0.011129
4.36192 4.78614 2.30430 -0.001132 0.000741 -0.001564
4.74635 6.09826 2.58849 0.004356 0.005256 -0.002534
3.95336 6.87997 3.42936 -0.004446 -0.016581 -0.002848
3.22089 4.22932 2.89355 0.002047 0.002217 0.002360
2.42816 5.03247 3.72017 -0.004944 -0.001789 0.003379
2.77735 6.36095 3.98043 -0.000608 0.002559 0.000276
4.18722 5.48975 7.34636 -0.021639 0.002693 0.025096
6.16769 4.66812 6.44669 0.031544 -0.009394 -0.008268
6.18888 4.44474 7.91424 0.004992 -0.001617 -0.000423
7.18922 3.89859 8.69198 0.009106 -0.003120 -0.009785
6.93271 3.79430 10.06494 0.013789 -0.009174 0.010395
8.27940 3.64007 12.06486 -0.002080 0.000268 -0.002028
9.16911 2.78014 12.73449 0.001200 -0.005158 -0.000019
9.65997 3.11174 13.99701 0.000313 -0.003233 -0.002770
9.20100 4.28941 14.57782 -0.002046 0.003743 0.001478
9.59567 4.97547 0.85859 0.018451 -0.016191 -0.000036
7.91384 6.23031 14.83245 0.001944 -0.004133 -0.011225
8.29243 5.11441 13.92044 -0.002366 0.004924 0.003335
7.83424 4.84145 12.64225 -0.002720 -0.000159 -0.002348
5.68755 4.15554 10.61083 -0.003634 0.001527 -0.001692
4.69421 4.71898 9.80326 -0.002554 0.000617 0.003394
4.97468 4.88772 8.45116 -0.009480 0.003325 -0.006577
8.50706 6.78048 2.23805 0.002102 -0.001322 -0.008397
8.71780 6.08333 3.43724 -0.001375 0.003181 0.002238
8.48207 6.70954 4.65263 -0.000452 0.005058 -0.004313
8.03896 8.10350 2.27579 -0.011933 0.012838 -0.012140
7.76342 8.71700 3.50377 -0.017178 -0.011924 0.018667
7.98211 8.00951 4.68533 0.005278 -0.022941 -0.002473
8.48382 8.75262 6.90546 0.099707 -0.028061 0.091171
7.97079 8.86115 8.20508 0.006063 0.007661 -0.043674
8.83820 9.11272 9.26833 0.032418 0.011461 0.022668
9.85753 8.89302 6.67462 -0.009799 -0.022010 0.005822
10.71366 9.14193 7.75034 -0.012446 -0.008356 -0.009010
10.21227 9.25451 9.04918 -0.023683 -0.009500 0.003045
7.67737 12.20295 6.28514 22.436758 18.989113 15.222200
8.06017 13.58301 8.14076 0.106659 0.234187 -0.362023
9.22149 13.69194 7.21567 0.418365 0.045948 -0.565602
10.38020 14.42573 7.36775 0.267886 0.140395 0.146460
11.34088 14.32653 6.35053 -0.381122 -0.188662 0.072840
13.70055 0.20899 5.88957 -0.243996 0.007936 0.169178
14.41266 1.38070 5.59799 0.058355 0.010332 -0.025186
0.50689 1.37485 4.87741 -0.015956 0.010719 0.018894
0.89014 0.13834 4.37228 0.056812 -0.015891 -0.044003
1.85046 14.46794 3.30568 -0.110545 0.025547 0.064954
0.77016 12.50477 3.97863 -0.059877 0.031116 0.039491
0.15316 13.65735 4.68623 -0.012737 -0.015948 0.005696
14.07981 13.63040 5.41563 0.044967 -0.034818 -0.025011
11.08902 13.57298 5.18823 0.114558 0.079943 0.120698
9.90671 12.83559 5.05902 -0.460649 -0.104102 0.316192
8.98540 12.88315 6.09810 1.826284 3.419854 2.293547
2.53959 12.30345 2.22215 -0.021957 0.024700 0.019419
2.76837 12.82412 0.94389 0.001722 -0.006327 -0.004308
3.56150 12.12014 0.04317 0.001078 -0.001124 0.003541
3.06214 11.05144 2.57489 0.010014 0.011533 -0.007569
3.84682 10.34344 1.66831 0.009839 -0.005342 -0.001308
4.12117 10.89201 0.41539 0.009773 -0.008368 -0.024417
5.56852 10.75286 13.63444 0.009100 0.006780 -0.013028
5.59821 10.24674 12.33514 -0.003903 -0.002203 0.001677
6.27419 10.96686 11.34448 -0.002401 0.003053 0.012446
6.27762 11.90970 13.97679 -0.002793 -0.006596 -0.004220
6.94292 12.61267 12.97587 -0.002680 -0.004143 -0.001028
6.92543 12.16247 11.65160 0.007105 0.007330 -0.009690
2.82875 8.29661 10.33235 -0.010635 0.003994 0.013276
1.00545 8.81435 8.99186 -0.023743 0.006490 0.001210
0.87473 9.57527 10.27686 -0.000759 -0.001765 -0.000614
-0.09717 10.47686 10.67909 -0.002226 -0.002180 -0.003513
0.08321 11.03714 11.94725 -0.018159 0.015693 0.001950
11.81085 10.60756 0.81083 -0.002332 0.012823 0.003723
10.42125 10.98336 0.99240 0.000426 0.005688 -0.005838
10.01553 12.29487 1.14956 0.011734 0.000706 -0.004241
11.00547 13.29140 1.18374 -0.003012 -0.004943 -0.008913
10.96967 0.03771 1.47311 0.032086 -0.016361 0.010211
13.17063 14.19057 1.27849 -0.007285 -0.000808 0.005928
12.37050 12.95575 1.07228 -0.005834 -0.000691 -0.001287
12.80289 11.66590 0.87605 -0.005891 0.000355 -0.000645
1.14977 10.72694 12.78773 0.004471 -0.003732 -0.000845
2.11444 9.80681 12.35906 0.000534 0.000996 0.002436
1.96471 9.25383 11.09174 0.004004 -0.006112 -0.002413
12.65326 1.80622 2.13596 0.000519 0.005726 0.005351
11.92242 2.32507 3.21704 -0.009896 0.001231 -0.001934
12.35149 3.48152 3.86024 0.001756 0.000952 -0.005721
13.78462 2.48652 1.66817 0.000987 -0.002030 -0.001341
14.21258 3.64397 2.31597 -0.001355 -0.000198 0.001821
13.51432 4.12208 3.42627 -0.007362 -0.011387 -0.004540
13.50946 6.42405 4.17306 0.002551 -0.009174 -0.001513
14.15713 7.37183 4.97322 -0.001235 0.001557 -0.003832
13.68610 8.68316 4.99563 -0.000966 -0.002973 -0.004092
12.37927 6.76056 3.42820 -0.001133 -0.000041 -0.000688
11.91624 8.07973 3.46959 0.006096 -0.002311 0.003787
12.57043 9.04474 4.23638 -0.004631 0.019293 -0.002265
2.34538 6.46776 14.23056 -0.016138 -0.002102 -0.009846
1.48648 5.87785 12.13822 -0.013167 -0.000203 -0.003055
0.34626 6.23312 13.03324 0.000976 -0.000980 -0.003414
14.03503 6.35318 12.63878 0.001618 -0.001000 -0.001681
13.22458 6.80352 13.68480 -0.008073 0.002856 -0.001909
11.58158 8.39329 13.09957 0.000401 0.011662 -0.003077
10.22089 8.73474 12.99915 0.000359 -0.001034 -0.000195
9.83325 10.04746 12.72480 0.005098 0.002144 -0.001502
10.82037 11.00515 12.49955 -0.002947 -0.005257 -0.001362
10.72419 12.44145 12.28699 -0.005658 0.014740 -0.008262
12.95419 11.85347 12.33929 -0.035615 0.010655 -0.001550
12.18712 10.64325 12.56205 0.000308 0.000215 0.001558
12.59181 9.35428 12.87324 -0.004942 -0.004006 -0.001244
13.78425 7.08179 -0.03977 0.000641 0.000288 0.000886
0.11272 6.97309 0.32893 0.000104 0.000149 -0.000512
0.85837 6.52483 14.30418 0.004990 -0.000155 0.000707
12.49985 14.25050 11.88808 0.001897 0.014977 -0.003301
11.90637 0.20260 10.89610 -0.016611 -0.007717 -0.003730
12.21772 1.51578 10.56583 0.000268 0.007688 0.002455
13.54070 0.25004 12.69649 0.002903 -0.005506 0.003304
13.84027 1.56722 12.37613 0.002336 0.001250 -0.000153
13.18604 2.20295 11.31038 -0.010703 -0.022512 -0.000530
12.99325 4.16509 9.96157 0.001868 -0.003335 0.001300
13.76992 4.33156 8.81709 -0.003298 0.003841 -0.001468
13.24817 5.06478 7.74887 0.001050 0.000111 0.001012
11.71902 4.72503 10.07098 0.000812 0.001258 -0.003777
11.21029 5.45849 8.99476 0.002943 -0.002265 -0.000861
11.97062 5.62471 7.83358 0.001090 -0.001737 0.000555
7.40491 0.25079 2.56876 -0.079121 -0.073022 0.032610
3.74150 0.68340 12.22432 -0.011579 -0.007487 -0.003331
4.93806 5.29270 6.18987 0.000743 0.000712 -0.018267
8.71178 6.09204 1.00750 -0.008332 0.016491 0.008331
7.19766 12.67306 7.52703 -2.777765 -0.184488 0.933284
1.77398 13.05396 3.15375 0.041542 -0.026135 -0.030274
2.19321 8.09301 9.11103 0.014178 -0.004476 -0.007451
12.30368 0.54365 1.58527 -0.011252 -0.001762 -0.004125
2.62996 6.02880 12.92544 0.010232 0.000485 0.005110
12.14735 12.90559 12.18585 0.007889 -0.008822 -0.001255
4.86019 12.35332 4.72842 -0.031072 -0.124077 -0.043843
1.13250 12.83212 7.74347 -0.009264 0.003423 -0.000868
0.57038 13.31026 10.15313 -0.001302 0.000547 -0.004226
5.09487 -0.01510 8.31758 0.016077 -0.005820 0.011306
3.57998 1.35851 6.60310 -0.000354 -0.015554 -0.005949
5.10068 2.68095 5.10130 0.005022 0.001889 0.000062
2.72285 3.91092 0.36041 -0.001517 -0.000388 -0.001801
2.08404 2.35968 13.47442 -0.000858 0.000281 0.000411
6.07944 0.75522 13.53267 0.001089 -0.000104 -0.002181
6.72918 2.34649 0.41405 0.001723 0.001619 -0.006005
4.25784 7.90367 3.65190 -0.001578 -0.000635 -0.006193
5.64719 6.50148 2.12867 -0.000265 -0.001263 -0.002490
2.95976 3.18537 2.70970 -0.005610 -0.000661 -0.002538
1.52270 4.62496 4.17014 -0.001525 0.000402 -0.002054
2.15269 6.97584 4.62705 -0.004528 -0.002864 -0.001545
8.25551 0.28734 1.98320 0.051093 -0.001541 -0.015969
8.13926 3.56649 8.27408 0.000998 -0.005496 0.000623
9.46187 1.85509 12.23692 0.001047 -0.000950 -0.003531
10.34901 2.45671 14.52929 0.000913 -0.000750 -0.001200
7.16085 5.52639 12.13056 0.000086 0.000625 -0.000793
5.49570 3.96558 11.66608 -0.000359 0.000478 -0.000985
3.72219 5.00149 10.21158 -0.001525 -0.000108 -0.000322
8.63381 6.16078 5.57990 0.001386 0.002115 -0.000556
9.02101 5.04087 3.42646 0.003092 0.000501 -0.000268
7.84003 8.63836 1.35011 0.001261 -0.002318 -0.001883
7.37174 9.73422 3.54705 0.043922 -0.065572 -0.069399
8.43259 9.19370 10.27763 0.000486 0.001254 -0.001500
6.89787 8.73831 8.36307 -0.007361 -0.016939 0.014591
10.25872 8.80031 5.66577 -0.001259 0.009226 0.001536
11.78514 9.23388 7.56028 -0.005201 0.004698 -0.003060
10.88532 9.43616 9.88795 -0.004125 0.001346 -0.001789
4.64877 5.64588 5.27345 -0.001232 -0.002284 -0.000564
10.62636 0.37756 8.29535 0.080832 0.018488 0.002851
14.03329 2.32655 5.98311 -0.004987 -0.006772 -0.000229
1.03854 2.28638 4.60646 -0.001595 0.001990 -0.005798
13.56774 12.70820 5.68768 -0.014118 0.013941 -0.003855
11.81855 13.55399 4.38142 0.016656 0.005185 -0.008203
9.72032 12.24179 4.16304 -0.020626 -0.019496 -0.039171
3.67200 12.46162 14.08477 0.000694 -0.002754 -0.000379
2.33415 13.77784 0.65058 -0.003823 -0.001566 0.002081
2.85322 10.63172 3.55751 -0.020295 -0.006831 -0.001457
4.26262 9.36874 1.91797 -0.002986 -0.007477 -0.007027
6.28170 10.58305 10.32209 0.004659 0.002469 0.001360
5.09212 9.31040 12.09925 -0.001003 -0.000988 0.001477
6.37062 12.33586 -0.01487 -0.001290 -0.001840 -0.007297
7.49950 13.51455 13.22862 0.002068 -0.001698 -0.003901
7.42767 12.74449 10.88105 0.000689 0.004917 -0.009814
6.32610 12.35425 7.93937 0.025221 0.152469 0.435524
14.09941 10.70405 9.93707 -0.001518 0.000678 -0.000307
9.69430 10.17071 0.99738 0.002486 -0.000813 -0.000948
8.95790 12.53447 1.28500 0.016838 -0.002219 -0.003488
13.86131 11.40731 0.81621 -0.000930 -0.000619 -0.000028
1.23233 11.21786 13.75728 -0.003463 -0.001369 -0.001950
2.95460 9.54994 13.00470 -0.000410 -0.001471 -0.001754
11.79829 3.87515 4.71360 0.001882 -0.005628 0.001191
11.02209 1.81923 3.56058 0.010001 -0.005913 0.008329
14.34810 2.09183 0.82552 -0.000533 -0.000511 -0.000757
0.07040 4.21031 2.08127 -0.000858 -0.000321 -0.001652
14.21254 9.42091 5.59919 -0.004603 0.002202 -0.001593
-0.01132 7.12463 5.66532 -0.001655 -0.003137 0.000379
11.86196 6.01477 2.82423 0.003514 -0.001544 0.001125
11.04183 8.34732 2.87706 0.002386 0.003115 -0.000368
12.21940 10.07763 4.23454 -0.002312 -0.002339 0.003382
2.50486 7.36566 8.43984 -0.006823 -0.004062 0.005786
13.63405 6.19054 11.63898 -0.000763 -0.001580 -0.000691
9.47047 7.96753 13.18466 0.000977 -0.000369 -0.000975
8.77757 10.32005 12.69877 0.001335 -0.000109 -0.001142
13.63994 9.08419 12.96413 -0.001028 -0.000460 0.000438
13.09780 7.43104 0.72829 -0.000568 0.000780 0.000183
0.51208 7.18301 1.32213 -0.001997 -0.000593 -0.000586
11.71525 2.00915 9.73547 -0.000431 -0.014065 -0.006070
11.07275 14.34952 10.27307 0.002858 0.006947 -0.015980
14.00163 14.44519 13.44824 -0.001558 0.000580 0.001094
14.59555 2.11545 12.93824 -0.000701 0.000130 0.001444
13.84873 5.21437 6.85150 -0.001639 -0.002222 -0.001527
14.77693 3.91491 8.78749 -0.002658 -0.002618 -0.001806
11.14427 4.59156 10.98905 0.000681 -0.001450 -0.001678
10.22398 5.91877 9.07192 -0.000137 -0.000321 -0.000686
11.57888 6.21367 7.00378 0.000523 -0.000893 -0.001141
3.57138 6.03858 12.54076 -0.001280 0.000024 -0.000237
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 13 DIRECTION 1 : -1.120 -0.222 -0.199
rigid augmentation : -0.627 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.493 -0.222 -0.199
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 38/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 41( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788738E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12077306
-V(xc)+E(xc) XCENC = 0.14512562
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27835833
---------------------------------------------------
free energy TOTEN = -0.25400577 eV
energy without entropy = -0.25400577
----------------------------------------- Iteration 41( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788799E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788738E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17016E+01 rms(broyden)= 0.16747E+01
rms(prec ) = 0.18021E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12077306
-V(xc)+E(xc) XCENC = 0.14512562
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24726137
---------------------------------------------------
free energy TOTEN = -0.22290880 eV
energy without entropy = -0.22290880
----------------------------------------- Iteration 41( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483222; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483209; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.81209E+00 rms(broyden)= 0.80942E+00
rms(prec ) = 0.86740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13047060
-V(xc)+E(xc) XCENC = 0.15616827
PAW double counting = 0.01685376 -0.01686585
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23863069
---------------------------------------------------
free energy TOTEN = -0.21294512 eV
energy without entropy = -0.21294512
----------------------------------------- Iteration 41( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483210; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483221; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.38948E+00 rms(broyden)= 0.38915E+00
rms(prec ) = 0.40902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
0.7783 2.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13801190
-V(xc)+E(xc) XCENC = 0.16389674
PAW double counting = 0.05744943 -0.05746882
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23216225
---------------------------------------------------
free energy TOTEN = -0.20629680 eV
energy without entropy = -0.20629680
----------------------------------------- Iteration 41( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483184; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483247; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11876E+00 rms(broyden)= 0.11865E+00
rms(prec ) = 0.12843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
2.3348 1.4641 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14065073
-V(xc)+E(xc) XCENC = 0.16716855
PAW double counting = 0.09503265 -0.09506256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23009802
---------------------------------------------------
free energy TOTEN = -0.20361010 eV
energy without entropy = -0.20361010
----------------------------------------- Iteration 41( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483185; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483246; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.33718E-01 rms(broyden)= 0.33663E-01
rms(prec ) = 0.41497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.4163 1.6351 0.8732 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14025727
-V(xc)+E(xc) XCENC = 0.16681017
PAW double counting = 0.11213515 -0.11216936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23041174
---------------------------------------------------
free energy TOTEN = -0.20389305 eV
energy without entropy = -0.20389305
----------------------------------------- Iteration 41( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483146; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483285; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14826E-01 rms(broyden)= 0.14797E-01
rms(prec ) = 0.20598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.5245 1.8549 1.2896 0.7824 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14016491
-V(xc)+E(xc) XCENC = 0.16662277
PAW double counting = 0.11475511 -0.11478951
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23046288
---------------------------------------------------
free energy TOTEN = -0.20403942 eV
energy without entropy = -0.20403942
----------------------------------------- Iteration 41( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483173; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483258; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.97381E-02 rms(broyden)= 0.97121E-02
rms(prec ) = 0.14106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
2.5633 1.9649 1.4090 0.8540 0.8540 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14011417
-V(xc)+E(xc) XCENC = 0.16652042
PAW double counting = 0.11592097 -0.11595559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23049338
---------------------------------------------------
free energy TOTEN = -0.20412174 eV
energy without entropy = -0.20412174
----------------------------------------- Iteration 41( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483146; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483285; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.46830E-02 rms(broyden)= 0.46645E-02
rms(prec ) = 0.84634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.5254 2.2151 1.6302 1.2694 0.7983 0.7983 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14010722
-V(xc)+E(xc) XCENC = 0.16650336
PAW double counting = 0.11603869 -0.11607339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23049730
---------------------------------------------------
free energy TOTEN = -0.20413587 eV
energy without entropy = -0.20413587
----------------------------------------- Iteration 41( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483147; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483284; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.31593E-02 rms(broyden)= 0.31560E-02
rms(prec ) = 0.53496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
3.1622 2.4929 1.7344 1.3044 0.9902 0.8182 0.8182 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14012134
-V(xc)+E(xc) XCENC = 0.16650486
PAW double counting = 0.11594305 -0.11597775
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23048313
---------------------------------------------------
free energy TOTEN = -0.20413432 eV
energy without entropy = -0.20413432
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0160 0.00000
2 0.2866 0.00000
3 0.0344 0.00000
4 -0.0053 0.00000
5 0.0038 0.00000
6 0.0276 0.00000
7 0.0313 0.00000
8 -0.0119 0.00000
9 -0.0188 0.00000
10 0.0495 0.00000
11 0.0013 0.00000
12 -2.8170 0.00000
13 -0.0515 0.00000
14 -0.0208 0.00000
15 -0.4339 0.00000
16 -0.0032 0.00000
17 0.0458 0.00000
18 -0.0596 0.00000
19 0.0297 0.00000
20 -0.0188 0.00000
21 0.0289 0.00000
22 -1.3422 0.00000
23 -2.3281 0.00000
24 -1.4093 0.00000
25 -0.0114 0.00000
26 0.0457 0.00000
27 -0.0549 0.00000
28 0.0281 0.00000
29 -0.0097 0.00000
30 0.0257 0.00000
31 0.0075 0.00000
32 0.0464 0.00000
33 -0.0185 0.00000
34 0.0447 0.00000
35 -0.2462 0.00000
36 -0.0101 0.00000
37 -0.0737 0.00000
38 -0.0289 0.00000
39 0.0294 0.00000
40 0.0035 0.00000
41 0.0137 0.00000
42 -0.0008 0.00000
43 0.0519 0.00000
44 0.2277 0.00000
45 -0.0239 0.00000
46 0.0016 0.00000
47 0.3331 0.00000
48 -0.0293 0.00000
49 0.0259 0.00000
50 0.0202 0.00000
51 0.0241 0.00000
52 0.0057 0.00000
53 0.0066 0.00000
54 0.0247 0.00000
55 -0.2098 0.00000
56 -0.0176 0.00000
57 0.0099 0.00000
58 0.0307 0.00000
59 -0.1871 0.00000
60 -0.0158 0.00000
61 0.0140 0.00000
62 0.0011 0.00000
63 0.1927 0.00000
64 0.0602 0.00000
65 -0.0572 0.00000
66 -0.0011 0.00000
67 -0.0009 0.00000
68 0.4031 0.00000
69 0.0049 0.00000
70 0.0613 0.00000
71 0.1798 0.00000
72 -0.0250 0.00000
73 -0.0044 0.00000
74 0.0115 0.00000
75 -0.0277 0.00000
76 0.0221 0.00000
77 0.1834 0.00000
78 0.0605 0.00000
79 0.0181 0.00000
80 -0.0372 0.00000
81 0.0217 0.00000
82 0.0035 0.00000
83 0.0540 0.00000
84 -0.0005 0.00000
85 0.0104 0.00000
86 0.0205 0.00000
87 -0.1750 0.00000
88 0.0142 0.00000
89 0.0187 0.00000
90 0.0110 0.00000
91 -0.0397 0.00000
92 -0.1997 0.00000
93 -0.0944 0.00000
94 -0.0893 0.00000
95 -0.0052 0.00000
96 0.0094 0.00000
97 -0.0007 0.00000
98 -0.0273 0.00000
99 0.1027 0.00000
100 -0.1498 0.00000
101 0.0026 0.00000
102 0.0074 0.00000
103 0.3907 0.00000
104 -0.0403 0.00000
105 0.0201 0.00000
106 -0.0277 0.00000
107 0.0056 0.00000
108 0.5062 0.00000
109 0.0495 0.00000
110 -0.0083 0.00000
111 -0.0266 0.00000
112 0.1828 0.00000
113 -0.0155 0.00000
114 -0.0277 0.00000
115 0.0076 0.00000
116 0.5129 0.00000
117 0.0206 0.00000
118 0.0275 0.00000
119 -0.0593 0.00000
120 0.0118 0.00000
121 0.0093 0.00000
122 0.0093 0.00000
123 0.0229 0.00000
124 0.2234 0.00000
125 0.0277 0.00000
126 -0.0911 0.00000
127 0.0165 0.00000
128 0.0741 0.00000
129 -0.1430 0.00000
130 0.0107 0.00000
131 0.0213 0.00000
132 0.0161 0.00000
133 0.0056 0.00000
134 0.0697 0.00000
135 0.0064 0.00000
136 -0.0564 0.00000
137 -0.0808 0.00000
138 0.0047 0.00000
139 0.0159 0.00000
140 0.0326 0.00000
141 0.2827 0.00000
142 -0.1007 0.00000
143 0.0387 0.00000
144 0.0258 0.00000
145 0.0334 0.00000
146 -0.0270 0.00000
147 0.1317 0.00000
148 -0.0225 0.00000
149 0.0197 0.00000
150 -0.0254 0.00000
151 0.0382 0.00000
152 -0.1001 0.00000
153 -0.0378 0.00000
154 -0.0660 0.00000
155 0.0193 0.00000
156 0.0172 0.00000
157 0.0075 0.00000
158 0.0282 0.00000
159 0.1459 0.00000
160 0.0276 0.00000
161 -0.0587 0.00000
162 0.1082 0.00000
163 0.0237 0.00000
164 0.0178 0.00000
165 0.0211 0.00000
166 -0.1205 0.00000
167 -0.0139 0.00000
168 0.0039 0.00000
169 0.0036 0.00000
170 -0.0330 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 13 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
17.70689 20.50084 16.69616
20.50060 25.34362 25.17936
16.69568 25.17993 26.18812
POSITION FORCE-CONSTANT FOR ION 13 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 0.006969 0.018944 -0.005806
6.91212 12.64202 2.47850 0.013948 -0.081893 -0.033172
3.30114 13.37095 6.54526 0.019835 -0.009887 -0.033426
1.58211 14.48371 12.77615 -0.008178 -0.004965 0.013834
5.66537 1.17627 10.96933 -0.028493 0.004794 0.012265
5.21834 4.06796 1.48534 -0.003134 0.028722 0.023443
3.10052 6.07421 7.38022 0.139110 -0.063993 -0.008196
7.00621 4.35706 5.61532 -0.175090 0.074022 0.167109
7.95648 3.23705 10.79214 -0.003347 0.013112 0.014781
10.46410 4.64492 1.65089 -0.023712 0.020006 -0.002319
7.14046 7.15171 14.59836 0.011512 -0.004076 0.019804
7.56563 8.55524 5.89892 -0.259001 0.480164 -0.171698
7.08709 11.41785 5.56091 -22.251489 -33.465923 -28.113616
7.87589 14.15857 9.20561 0.164122 0.477774 0.355554
12.55273 0.37948 6.64386 0.321937 0.155185 -0.065130
2.68650 0.52679 2.77040 0.022580 0.001299 -0.019195
0.46815 11.32224 4.06449 0.005379 -0.036721 -0.006190
4.82497 10.05974 14.58369 -0.010112 -0.018333 0.019879
3.88877 7.78641 10.68470 0.006613 -0.002074 -0.002677
0.24402 8.81852 8.03446 0.003078 -0.003770 -0.003299
12.14378 9.39982 0.59570 0.002044 -0.020958 0.002923
9.96516 0.75406 1.54958 -0.000497 -0.005992 -0.003699
14.38940 14.31921 1.27489 -0.005411 -0.004422 -0.002639
14.08625 5.15619 4.15751 -0.000311 0.032623 0.009758
3.26092 6.85370 0.04397 0.004709 0.002817 0.004639
1.46944 5.54052 10.95839 0.001897 0.005637 0.007192
11.87646 7.09844 13.40931 0.003717 -0.009194 0.003326
9.80663 13.22778 12.20053 0.022372 -0.028956 0.015647
14.26176 12.03870 12.26813 0.015811 -0.012627 0.000605
13.56389 3.49200 11.05340 0.000445 0.023961 -0.012945
6.94073 1.39539 3.23779 -0.012251 -0.016654 0.017363
6.69807 13.76927 2.91821 -0.004980 0.100181 0.023034
5.73006 14.19730 3.98090 -0.015874 0.013438 -0.022211
4.89931 13.43949 4.79360 -0.089099 0.061189 -0.041867
4.14177 14.13787 5.74256 -0.012275 -0.005580 0.014421
3.08834 13.71051 7.86363 -0.006095 0.017144 0.053161
1.84945 13.32218 8.40267 0.001017 -0.005770 -0.009623
1.54259 13.57888 9.74126 -0.001247 -0.002274 0.004825
2.49606 14.22376 10.52246 -0.001164 -0.002736 0.003923
2.52949 -0.01532 12.00083 0.004461 -0.001552 -0.011234
4.56728 0.65488 11.07201 0.047360 0.006498 -0.033912
3.72340 14.60059 9.97406 -0.003065 -0.001280 -0.010636
4.05908 14.35418 8.65308 0.009061 0.019328 -0.017582
4.22965 0.85440 5.88760 0.006302 0.004929 -0.009690
5.07414 1.59449 5.05825 -0.007656 -0.012955 0.004985
5.88016 0.90440 4.16291 -0.002069 -0.007370 0.001524
4.04391 1.46060 13.38077 -0.004113 -0.007252 -0.010457
3.08155 2.32560 13.91170 0.000941 -0.002267 -0.001703
3.39216 3.15733 14.98597 0.006334 0.002967 0.005276
5.32635 1.42589 13.94171 -0.000943 -0.004093 -0.003015
5.73010 2.34468 -0.02139 -0.004497 0.005347 0.004762
4.76818 3.21885 0.50108 -0.009812 -0.023821 -0.022164
4.36192 4.78614 2.30430 0.010593 -0.021185 -0.014935
4.74635 6.09826 2.58849 -0.001238 0.003969 0.005410
3.95336 6.87997 3.42936 -0.002161 -0.016337 -0.000701
3.22089 4.22932 2.89355 -0.003878 0.002658 0.002671
2.42816 5.03247 3.72017 -0.000432 -0.002840 -0.002569
2.77735 6.36095 3.98043 -0.002306 0.004175 0.002094
4.18722 5.48975 7.34636 -0.029427 -0.005332 0.027271
6.16769 4.66812 6.44669 0.031755 -0.030797 -0.015602
6.18888 4.44474 7.91424 0.004578 -0.004409 -0.001306
7.18922 3.89859 8.69198 0.012131 -0.002595 -0.009724
6.93271 3.79430 10.06494 0.006926 -0.011708 0.007049
8.27940 3.64007 12.06486 -0.015803 -0.004168 -0.031580
9.16911 2.78014 12.73449 0.010551 -0.008753 0.011452
9.65997 3.11174 13.99701 0.002479 -0.011256 -0.010587
9.20100 4.28941 14.57782 -0.004489 0.018774 0.017445
9.59567 4.97547 0.85859 0.041332 -0.066032 -0.009656
7.91384 6.23031 14.83245 -0.027335 0.005445 -0.056116
8.29243 5.11441 13.92044 -0.003290 0.007292 0.011153
7.83424 4.84145 12.64225 -0.003744 0.002162 -0.000318
5.68755 4.15554 10.61083 -0.001372 -0.001245 -0.000969
4.69421 4.71898 9.80326 -0.002881 -0.000239 0.002939
4.97468 4.88772 8.45116 -0.009820 0.002477 -0.006669
8.50706 6.78048 2.23805 -0.009072 -0.012744 -0.033636
8.71780 6.08333 3.43724 0.000484 0.011593 0.011512
8.48207 6.70954 4.65263 -0.015671 0.016005 0.019593
8.03896 8.10350 2.27579 -0.011311 0.039561 -0.046498
7.76342 8.71700 3.50377 0.054802 -0.048049 0.129512
7.98211 8.00951 4.68533 0.033026 -0.129258 -0.167399
8.48382 8.75262 6.90546 0.217833 0.068606 0.260380
7.97079 8.86115 8.20508 -0.014681 0.017844 -0.029155
8.83820 9.11272 9.26833 0.033318 0.013588 0.027891
9.85753 8.89302 6.67462 -0.014594 0.014131 -0.036417
10.71366 9.14193 7.75034 0.007698 0.007244 0.026373
10.21227 9.25451 9.04918 -0.031368 -0.026110 -0.026283
7.67737 12.20295 6.28514 19.301963 30.438087 21.758796
8.06017 13.58301 8.14076 -0.827976 -1.106209 0.034204
9.22149 13.69194 7.21567 0.360883 -0.225163 -0.374252
10.38020 14.42573 7.36775 0.128909 0.133168 -0.031164
11.34088 14.32653 6.35053 -0.282164 -0.184595 0.029752
13.70055 0.20899 5.88957 -0.170911 -0.000751 0.123779
14.41266 1.38070 5.59799 0.044296 0.001213 -0.021409
0.50689 1.37485 4.87741 -0.012244 0.004346 0.013024
0.89014 0.13834 4.37228 0.037974 -0.014025 -0.028039
1.85046 14.46794 3.30568 -0.050842 0.035034 0.043634
0.77016 12.50477 3.97863 -0.021263 0.045531 0.021590
0.15316 13.65735 4.68623 -0.004619 -0.009690 0.001414
14.07981 13.63040 5.41563 0.032683 -0.019505 -0.017575
11.08902 13.57298 5.18823 0.124680 0.171874 0.010939
9.90671 12.83559 5.05902 -0.383726 -0.003764 0.305724
8.98540 12.88315 6.09810 2.955018 1.186487 1.573610
2.53959 12.30345 2.22215 -0.017032 0.016469 0.019684
2.76837 12.82412 0.94389 0.001318 -0.007785 0.000340
3.56150 12.12014 0.04317 0.000987 -0.003862 0.001729
3.06214 11.05144 2.57489 0.003600 0.007355 -0.005000
3.84682 10.34344 1.66831 0.003375 0.004385 -0.002971
4.12117 10.89201 0.41539 0.001894 -0.000891 -0.014349
5.56852 10.75286 13.63444 0.011774 0.011742 -0.015417
5.59821 10.24674 12.33514 -0.005208 -0.004328 0.004152
6.27419 10.96686 11.34448 0.002561 -0.000073 0.022783
6.27762 11.90970 13.97679 -0.004054 -0.006487 0.004481
6.94292 12.61267 12.97587 -0.006939 -0.015834 -0.001418
6.92543 12.16247 11.65160 0.022049 0.012713 -0.017668
2.82875 8.29661 10.33235 -0.012497 0.009334 0.015664
1.00545 8.81435 8.99186 -0.010199 0.009998 0.011804
0.87473 9.57527 10.27686 -0.000360 -0.002483 -0.001629
-0.09717 10.47686 10.67909 0.000874 -0.003462 -0.001028
0.08321 11.03714 11.94725 -0.009624 0.011069 0.002521
11.81085 10.60756 0.81083 0.000876 0.015410 0.003321
10.42125 10.98336 0.99240 0.011649 0.005882 0.002506
10.01553 12.29487 1.14956 0.004186 0.009403 0.000038
11.00547 13.29140 1.18374 0.000920 -0.013343 -0.007577
10.96967 0.03771 1.47311 0.004855 0.013103 0.011766
13.17063 14.19057 1.27849 0.011597 0.005922 0.006834
12.37050 12.95575 1.07228 -0.010316 -0.003342 -0.000380
12.80289 11.66590 0.87605 -0.006616 -0.003670 -0.000629
1.14977 10.72694 12.78773 0.002841 -0.002888 -0.000376
2.11444 9.80681 12.35906 0.001351 0.000037 0.002927
1.96471 9.25383 11.09174 0.002775 -0.004782 -0.001089
12.65326 1.80622 2.13596 0.000228 0.001900 0.005388
11.92242 2.32507 3.21704 -0.011216 -0.002063 -0.000741
12.35149 3.48152 3.86024 0.004882 0.000711 -0.005673
13.78462 2.48652 1.66817 0.000848 -0.002440 -0.001023
14.21258 3.64397 2.31597 -0.000787 0.001571 0.002927
13.51432 4.12208 3.42627 -0.010920 -0.023834 -0.013527
13.50946 6.42405 4.17306 0.015013 -0.032793 -0.003844
14.15713 7.37183 4.97322 -0.001427 0.006569 -0.001846
13.68610 8.68316 4.99563 0.006846 -0.003023 0.003853
12.37927 6.76056 3.42820 -0.007243 0.000018 -0.001933
11.91624 8.07973 3.46959 0.005809 -0.006622 0.008016
12.57043 9.04474 4.23638 -0.011588 0.015710 0.001893
2.34538 6.46776 14.23056 -0.005919 -0.003505 -0.008187
1.48648 5.87785 12.13822 -0.003806 -0.002769 -0.004597
0.34626 6.23312 13.03324 0.000178 -0.000055 0.000114
14.03503 6.35318 12.63878 0.001745 0.000439 0.001670
13.22458 6.80352 13.68480 -0.000233 0.000231 0.000031
11.58158 8.39329 13.09957 0.004851 0.009296 -0.000904
10.22089 8.73474 12.99915 0.003273 -0.002362 -0.000172
9.83325 10.04746 12.72480 0.002408 0.006327 -0.001588
10.82037 11.00515 12.49955 -0.002021 -0.018690 0.000637
10.72419 12.44145 12.28699 -0.033808 0.050279 -0.010634
12.95419 11.85347 12.33929 -0.013831 0.030262 -0.005707
12.18712 10.64325 12.56205 -0.005977 -0.009227 0.004353
12.59181 9.35428 12.87324 -0.003622 -0.004139 -0.002258
13.78425 7.08179 -0.03977 0.001839 -0.000957 -0.000426
0.11272 6.97309 0.32893 0.000110 0.000064 -0.000183
0.85837 6.52483 14.30418 0.001362 0.000182 0.000720
12.49985 14.25050 11.88808 0.003557 0.019775 -0.004219
11.90637 0.20260 10.89610 -0.018398 -0.012386 -0.007302
12.21772 1.51578 10.56583 0.002995 0.007800 0.002610
13.54070 0.25004 12.69649 0.004505 -0.006756 0.004314
13.84027 1.56722 12.37613 0.001983 0.002372 0.000825
13.18604 2.20295 11.31038 -0.012575 -0.036556 0.003387
12.99325 4.16509 9.96157 0.007230 -0.011717 0.012266
13.76992 4.33156 8.81709 -0.002095 0.004494 -0.003468
13.24817 5.06478 7.74887 0.004561 -0.000121 -0.000939
11.71902 4.72503 10.07098 -0.001273 0.001933 -0.000650
11.21029 5.45849 8.99476 0.009865 -0.003964 -0.000270
11.97062 5.62471 7.83358 0.002605 -0.004508 0.008705
7.40491 0.25079 2.56876 -0.007615 -0.029199 -0.013224
3.74150 0.68340 12.22432 -0.015654 -0.005962 0.020307
4.93806 5.29270 6.18987 0.005438 0.008071 -0.018492
8.71178 6.09204 1.00750 -0.011614 0.047525 0.048211
7.19766 12.67306 7.52703 0.768206 1.782810 4.581747
1.77398 13.05396 3.15375 0.017961 -0.033923 -0.018059
2.19321 8.09301 9.11103 0.008653 -0.003221 -0.009918
12.30368 0.54365 1.58527 -0.009119 -0.005942 -0.001040
2.62996 6.02880 12.92544 0.003147 0.003471 0.006017
12.14735 12.90559 12.18585 0.015718 -0.016725 -0.000270
4.86019 12.35332 4.72842 -0.097065 0.104109 -0.042752
1.13250 12.83212 7.74347 -0.005946 0.002955 -0.001200
0.57038 13.31026 10.15313 -0.001669 0.001390 -0.002586
5.09487 -0.01510 8.31758 0.018297 -0.021303 0.006018
3.57998 1.35851 6.60310 -0.000281 -0.005927 -0.001370
5.10068 2.68095 5.10130 -0.000279 -0.004482 -0.000031
2.72285 3.91092 0.36041 -0.001784 -0.001124 -0.000695
2.08404 2.35968 13.47442 0.000130 -0.002088 0.000057
6.07944 0.75522 13.53267 -0.000700 -0.001343 -0.002519
6.72918 2.34649 0.41405 -0.000427 -0.002436 0.000236
4.25784 7.90367 3.65190 -0.008152 0.003068 -0.007551
5.64719 6.50148 2.12867 -0.006679 -0.004793 -0.005977
2.95976 3.18537 2.70970 -0.000639 -0.002360 0.000411
1.52270 4.62496 4.17014 0.001057 -0.001383 -0.000762
2.15269 6.97584 4.62705 -0.002173 -0.001458 -0.001094
8.25551 0.28734 1.98320 0.007846 -0.002382 0.002082
8.13926 3.56649 8.27408 -0.002779 -0.012925 0.001656
9.46187 1.85509 12.23692 -0.002461 -0.002670 -0.004508
10.34901 2.45671 14.52929 -0.000038 -0.002149 -0.000639
7.16085 5.52639 12.13056 -0.002052 -0.002629 -0.000129
5.49570 3.96558 11.66608 -0.002060 -0.003335 -0.000854
3.72219 5.00149 10.21158 -0.000765 -0.001891 -0.000276
8.63381 6.16078 5.57990 -0.004840 -0.007435 -0.001043
9.02101 5.04087 3.42646 0.000992 -0.002302 0.001842
7.84003 8.63836 1.35011 0.001091 -0.000938 -0.001294
7.37174 9.73422 3.54705 -0.047960 0.037996 -0.078365
8.43259 9.19370 10.27763 -0.002496 0.005530 -0.009616
6.89787 8.73831 8.36307 -0.009880 -0.020610 0.023198
10.25872 8.80031 5.66577 0.020314 -0.012588 -0.008288
11.78514 9.23388 7.56028 -0.009484 0.002169 -0.006972
10.88532 9.43616 9.88795 -0.008235 0.000384 -0.005247
4.64877 5.64588 5.27345 -0.006969 -0.011455 -0.001967
10.62636 0.37756 8.29535 0.009661 0.041203 -0.020779
14.03329 2.32655 5.98311 -0.003351 -0.007373 0.000736
1.03854 2.28638 4.60646 0.001717 -0.002049 -0.002809
13.56774 12.70820 5.68768 -0.009141 0.013476 -0.001704
11.81855 13.55399 4.38142 0.018551 0.008097 -0.004398
9.72032 12.24179 4.16304 0.064532 -0.043347 -0.050376
3.67200 12.46162 14.08477 0.001194 -0.001948 0.000025
2.33415 13.77784 0.65058 -0.001022 -0.001366 0.001963
2.85322 10.63172 3.55751 -0.012787 0.000457 -0.000416
4.26262 9.36874 1.91797 -0.005421 -0.006963 -0.006740
6.28170 10.58305 10.32209 -0.001233 0.014492 0.000836
5.09212 9.31040 12.09925 -0.003101 -0.000401 0.003761
6.37062 12.33586 -0.01487 -0.002934 0.000240 -0.000413
7.49950 13.51455 13.22862 -0.000164 -0.000534 -0.004032
7.42767 12.74449 10.88105 -0.002927 0.019834 -0.037354
6.32610 12.35425 7.93937 -0.011591 0.216954 0.054589
14.09941 10.70405 9.93707 0.002805 0.003486 0.000303
9.69430 10.17071 0.99738 0.001594 -0.001256 -0.008584
8.95790 12.53447 1.28500 0.003715 0.003561 -0.002108
13.86131 11.40731 0.81621 -0.000232 -0.000708 0.000572
1.23233 11.21786 13.75728 -0.000356 0.000062 -0.000755
2.95460 9.54994 13.00470 0.000826 0.000120 -0.000555
11.79829 3.87515 4.71360 0.002215 -0.007891 0.002872
11.02209 1.81923 3.56058 0.007167 -0.005695 0.007110
14.34810 2.09183 0.82552 0.000688 -0.000952 0.000202
0.07040 4.21031 2.08127 0.000468 -0.001927 -0.000948
14.21254 9.42091 5.59919 -0.000698 0.003403 -0.003047
-0.01132 7.12463 5.66532 -0.001157 -0.001966 -0.000407
11.86196 6.01477 2.82423 0.006689 -0.003236 0.000242
11.04183 8.34732 2.87706 0.005974 0.004217 -0.008238
12.21940 10.07763 4.23454 0.005068 0.004305 -0.001501
2.50486 7.36566 8.43984 -0.006622 -0.004286 0.005727
13.63405 6.19054 11.63898 0.000648 -0.001976 0.000836
9.47047 7.96753 13.18466 0.001141 -0.001019 0.000096
8.77757 10.32005 12.69877 -0.002914 0.004216 0.000139
13.63994 9.08419 12.96413 -0.000319 -0.000396 0.001016
13.09780 7.43104 0.72829 0.000907 0.001060 -0.001874
0.51208 7.18301 1.32213 -0.000412 -0.000615 -0.000883
11.71525 2.00915 9.73547 -0.002560 -0.015342 -0.004957
11.07275 14.34952 10.27307 -0.005628 0.007708 -0.013714
14.00163 14.44519 13.44824 0.001539 0.000673 0.000808
14.59555 2.11545 12.93824 0.001053 -0.002163 0.001134
13.84873 5.21437 6.85150 -0.000700 -0.003754 -0.000815
14.77693 3.91491 8.78749 -0.002428 -0.003490 -0.002037
11.14427 4.59156 10.98905 0.000817 -0.002790 -0.002010
10.22398 5.91877 9.07192 -0.002231 -0.007215 0.002598
11.57888 6.21367 7.00378 0.004285 -0.005472 -0.004766
3.57138 6.03858 12.54076 -0.001887 -0.002174 0.000394
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 13 DIRECTION 2 : -0.409 -0.993 -0.406
rigid augmentation : -0.000 -0.627 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : -0.409 -6.365 -0.406
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 39/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 42( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788797E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788741E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12008118
-V(xc)+E(xc) XCENC = 0.14195762
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.27966321
---------------------------------------------------
free energy TOTEN = -0.25778678 eV
energy without entropy = -0.25778678
----------------------------------------- Iteration 42( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788797E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788741E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15656E+01 rms(broyden)= 0.15470E+01
rms(prec ) = 0.16657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12008118
-V(xc)+E(xc) XCENC = 0.14195762
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25214224
---------------------------------------------------
free energy TOTEN = -0.23026581 eV
energy without entropy = -0.23026581
----------------------------------------- Iteration 42( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483261; 870.000000 electrons
Band energy:-0.788785E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788753E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.77166E+00 rms(broyden)= 0.76959E+00
rms(prec ) = 0.82435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
1.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12754032
-V(xc)+E(xc) XCENC = 0.15102265
PAW double counting = 0.01425149 -0.01426342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24564905
---------------------------------------------------
free energy TOTEN = -0.22217866 eV
energy without entropy = -0.22217866
----------------------------------------- Iteration 42( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483258; 870.000000 electrons
Band energy:-0.788782E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483174; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.39421E+00 rms(broyden)= 0.39396E+00
rms(prec ) = 0.41390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
0.7761 2.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13361045
-V(xc)+E(xc) XCENC = 0.15765154
PAW double counting = 0.04711598 -0.04713571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24059099
---------------------------------------------------
free energy TOTEN = -0.21656963 eV
energy without entropy = -0.21656963
----------------------------------------- Iteration 42( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483256; 870.000000 electrons
Band energy:-0.788780E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483175; 870.000000 electrons
Band energy:-0.788758E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10324E+00 rms(broyden)= 0.10314E+00
rms(prec ) = 0.11160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.3752 1.3644 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13640602
-V(xc)+E(xc) XCENC = 0.16147938
PAW double counting = 0.08284230 -0.08287425
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23852455
---------------------------------------------------
free energy TOTEN = -0.21348313 eV
energy without entropy = -0.21348313
----------------------------------------- Iteration 42( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483247; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483184; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.30976E-01 rms(broyden)= 0.30933E-01
rms(prec ) = 0.36599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.4226 1.6183 0.8296 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13627211
-V(xc)+E(xc) XCENC = 0.16153001
PAW double counting = 0.09530638 -0.09534201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23867147
---------------------------------------------------
free energy TOTEN = -0.21344920 eV
energy without entropy = -0.21344920
----------------------------------------- Iteration 42( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483240; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483191; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12800E-01 rms(broyden)= 0.12784E-01
rms(prec ) = 0.16651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.5340 1.9773 1.2983 0.8059 0.8059
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13615465
-V(xc)+E(xc) XCENC = 0.16135145
PAW double counting = 0.09724104 -0.09727683
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23875249
---------------------------------------------------
free energy TOTEN = -0.21359148 eV
energy without entropy = -0.21359148
----------------------------------------- Iteration 42( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483236; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483195; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.58344E-02 rms(broyden)= 0.58283E-02
rms(prec ) = 0.85725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.5393 2.1409 1.5102 1.1022 0.7919 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13609248
-V(xc)+E(xc) XCENC = 0.16125265
PAW double counting = 0.09817937 -0.09821536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23879635
---------------------------------------------------
free energy TOTEN = -0.21367216 eV
energy without entropy = -0.21367216
----------------------------------------- Iteration 42( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483230; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483202; 870.000000 electrons
Band energy:-0.788756E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.29237E-02 rms(broyden)= 0.29190E-02
rms(prec ) = 0.50389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
2.7366 2.4378 1.6554 1.3043 0.8802 0.8802 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13609358
-V(xc)+E(xc) XCENC = 0.16124298
PAW double counting = 0.09818475 -0.09822079
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23879376
---------------------------------------------------
free energy TOTEN = -0.21368040 eV
energy without entropy = -0.21368040
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.0073 0.00000
2 0.1180 0.00000
3 -0.0483 0.00000
4 0.0026 0.00000
5 0.0225 0.00000
6 0.0267 0.00000
7 0.0239 0.00000
8 -0.0295 0.00000
9 0.0065 0.00000
10 0.0395 0.00000
11 -0.0078 0.00000
12 -2.5108 0.00000
13 -0.0346 0.00000
14 -0.0074 0.00000
15 -0.1100 0.00000
16 -0.0117 0.00000
17 -0.0194 0.00000
18 -0.0325 0.00000
19 -0.0082 0.00000
20 0.0078 0.00000
21 0.0218 0.00000
22 -1.3137 0.00000
23 -2.0811 0.00000
24 -1.3064 0.00000
25 -0.0061 0.00000
26 -0.0201 0.00000
27 -0.0303 0.00000
28 -0.0142 0.00000
29 -0.2024 0.00000
30 0.0162 0.00000
31 0.0026 0.00000
32 0.0338 0.00000
33 0.0064 0.00000
34 -0.0203 0.00000
35 0.3869 0.00000
36 -0.0039 0.00000
37 -0.0398 0.00000
38 -0.0111 0.00000
39 -0.0055 0.00000
40 -0.1884 0.00000
41 0.0131 0.00000
42 0.0091 0.00000
43 0.0198 0.00000
44 0.1096 0.00000
45 -0.0021 0.00000
46 0.0035 0.00000
47 0.1840 0.00000
48 -0.0057 0.00000
49 0.0225 0.00000
50 -0.1401 0.00000
51 -0.0046 0.00000
52 -0.0191 0.00000
53 0.0211 0.00000
54 -0.0073 0.00000
55 -0.0502 0.00000
56 -0.0285 0.00000
57 -0.0080 0.00000
58 0.0306 0.00000
59 -0.0336 0.00000
60 -0.0158 0.00000
61 0.0136 0.00000
62 0.0081 0.00000
63 0.0689 0.00000
64 -0.0004 0.00000
65 -0.0170 0.00000
66 0.0086 0.00000
67 0.0055 0.00000
68 0.2657 0.00000
69 0.0072 0.00000
70 0.0222 0.00000
71 0.0428 0.00000
72 -0.0003 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 13 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
11.04335 15.14063 13.74596
15.14059 24.50947 26.07109
13.74550 26.07102 29.02572
POSITION FORCE-CONSTANT FOR ION 13 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.018582 -0.065489 0.004130
6.91212 12.64202 2.47850 0.081298 -0.300661 0.151728
3.30114 13.37095 6.54526 0.101714 0.026293 -0.131569
1.58211 14.48371 12.77615 -0.008387 -0.003185 0.010935
5.66537 1.17627 10.96933 -0.046567 0.000250 0.016085
5.21834 4.06796 1.48534 0.001579 0.019562 0.016538
3.10052 6.07421 7.38022 0.130604 -0.064034 -0.012869
7.00621 4.35706 5.61532 -0.154824 0.058850 0.138254
7.95648 3.23705 10.79214 -0.000453 0.012660 0.013344
10.46410 4.64492 1.65089 -0.003915 0.008162 0.006841
7.14046 7.15171 14.59836 0.004422 0.002139 0.012881
7.56563 8.55524 5.89892 -0.056012 -0.014132 -0.137553
7.08709 11.41785 5.56091 -18.698980 -28.112121 -30.972120
7.87589 14.15857 9.20561 0.495665 0.672898 0.764488
12.55273 0.37948 6.64386 0.137587 0.058617 -0.044022
2.68650 0.52679 2.77040 0.028931 0.005563 -0.011465
0.46815 11.32224 4.06449 0.008921 -0.007332 -0.008895
4.82497 10.05974 14.58369 -0.028985 -0.008848 0.054866
3.88877 7.78641 10.68470 -0.004901 0.000817 -0.000973
0.24402 8.81852 8.03446 0.000770 0.000568 -0.006452
12.14378 9.39982 0.59570 -0.006707 0.008639 0.009824
9.96516 0.75406 1.54958 -0.037429 0.011500 0.009917
14.38940 14.31921 1.27489 -0.001069 -0.000826 -0.000083
14.08625 5.15619 4.15751 0.001572 0.010670 -0.000148
3.26092 6.85370 0.04397 0.006272 0.003649 0.007305
1.46944 5.54052 10.95839 0.001271 0.005464 0.010905
11.87646 7.09844 13.40931 0.005616 -0.005459 0.002966
9.80663 13.22778 12.20053 0.045384 -0.039430 0.020046
14.26176 12.03870 12.26813 -0.011900 -0.002426 0.001553
13.56389 3.49200 11.05340 0.002061 0.008300 -0.003530
6.94073 1.39539 3.23779 -0.016540 0.104268 0.025468
6.69807 13.76927 2.91821 0.028064 0.379830 0.013041
5.73006 14.19730 3.98090 0.024074 -0.032349 0.012435
4.89931 13.43949 4.79360 0.145097 0.018146 0.008059
4.14177 14.13787 5.74256 -0.125102 -0.071293 0.138612
3.08834 13.71051 7.86363 -0.019512 0.037363 0.132578
1.84945 13.32218 8.40267 0.011423 -0.001517 -0.027990
1.54259 13.57888 9.74126 -0.001156 0.002363 0.010624
2.49606 14.22376 10.52246 0.001906 -0.006620 -0.008623
2.52949 -0.01532 12.00083 0.013193 0.005584 -0.000499
4.56728 0.65488 11.07201 0.078816 0.017369 -0.044790
3.72340 14.60059 9.97406 -0.007963 -0.000043 -0.011647
4.05908 14.35418 8.65308 0.004231 0.018100 -0.035998
4.22965 0.85440 5.88760 0.005026 -0.020093 -0.032773
5.07414 1.59449 5.05825 0.007680 -0.027788 -0.019002
5.88016 0.90440 4.16291 0.000588 0.038563 0.009068
4.04391 1.46060 13.38077 -0.004265 -0.007552 -0.014077
3.08155 2.32560 13.91170 0.001096 -0.000996 -0.001455
3.39216 3.15733 14.98597 0.004167 0.003163 0.003293
5.32635 1.42589 13.94171 0.001173 -0.006141 -0.007059
5.73010 2.34468 -0.02139 -0.008175 0.004452 0.003997
4.76818 3.21885 0.50108 -0.009308 -0.015358 -0.021680
4.36192 4.78614 2.30430 0.005091 -0.005863 -0.008485
4.74635 6.09826 2.58849 -0.001025 0.004753 0.000649
3.95336 6.87997 3.42936 -0.002926 -0.010210 -0.004648
3.22089 4.22932 2.89355 -0.000444 0.003877 0.001184
2.42816 5.03247 3.72017 -0.001057 0.000708 -0.001838
2.77735 6.36095 3.98043 -0.002515 0.004942 -0.001189
4.18722 5.48975 7.34636 -0.028861 0.010550 0.031666
6.16769 4.66812 6.44669 0.021331 -0.006797 -0.000706
6.18888 4.44474 7.91424 0.006666 -0.001264 -0.002210
7.18922 3.89859 8.69198 0.009132 -0.001668 -0.009819
6.93271 3.79430 10.06494 0.010472 -0.010852 0.006007
8.27940 3.64007 12.06486 -0.012358 -0.005710 -0.032433
9.16911 2.78014 12.73449 0.010375 -0.009820 0.005416
9.65997 3.11174 13.99701 0.000317 -0.004727 -0.009890
9.20100 4.28941 14.57782 -0.000174 0.012024 0.013663
9.59567 4.97547 0.85859 0.016827 -0.029266 -0.019701
7.91384 6.23031 14.83245 -0.011525 -0.001915 -0.037034
8.29243 5.11441 13.92044 -0.004058 0.007276 0.002804
7.83424 4.84145 12.64225 -0.003225 0.005125 0.001728
5.68755 4.15554 10.61083 0.000310 0.000284 -0.004370
4.69421 4.71898 9.80326 -0.001007 0.001600 -0.000045
4.97468 4.88772 8.45116 -0.009091 0.004729 -0.007655
8.50706 6.78048 2.23805 -0.003861 -0.002216 -0.025744
8.71780 6.08333 3.43724 -0.004271 0.011119 0.015686
8.48207 6.70954 4.65263 0.006415 -0.005573 -0.025836
8.03896 8.10350 2.27579 -0.009501 0.036062 -0.041409
7.76342 8.71700 3.50377 0.054439 -0.037922 0.064351
7.98211 8.00951 4.68533 -0.008857 -0.012611 0.087614
8.48382 8.75262 6.90546 0.100968 -0.025895 0.145572
7.97079 8.86115 8.20508 0.009950 -0.026017 -0.011864
8.83820 9.11272 9.26833 0.000186 -0.007193 -0.016126
9.85753 8.89302 6.67462 -0.043312 0.001747 -0.019740
10.71366 9.14193 7.75034 0.012707 0.012336 0.032379
10.21227 9.25451 9.04918 0.001102 -0.006471 -0.022744
7.67737 12.20295 6.28514 15.706499 22.010076 27.018475
8.06017 13.58301 8.14076 -2.164698 -1.102695 -0.245356
9.22149 13.69194 7.21567 -0.013215 -0.045553 -0.276244
10.38020 14.42573 7.36775 0.043223 -0.105747 -0.089202
11.34088 14.32653 6.35053 -0.150658 -0.108254 -0.060571
13.70055 0.20899 5.88957 -0.081306 0.007203 0.050239
14.41266 1.38070 5.59799 0.017744 0.000387 -0.012253
0.50689 1.37485 4.87741 -0.004943 0.002888 0.004052
0.89014 0.13834 4.37228 0.021619 -0.004867 -0.019537
1.85046 14.46794 3.30568 -0.055334 0.006867 0.027686
0.77016 12.50477 3.97863 -0.030700 0.012655 0.020049
0.15316 13.65735 4.68623 -0.005458 -0.006146 0.001313
14.07981 13.63040 5.41563 0.018041 -0.011219 -0.008852
11.08902 13.57298 5.18823 0.205464 0.058994 -0.005780
9.90671 12.83559 5.05902 -0.153325 0.022456 0.256793
8.98540 12.88315 6.09810 1.570764 1.210097 -1.251226
2.53959 12.30345 2.22215 -0.012239 0.013698 0.009065
2.76837 12.82412 0.94389 0.002515 -0.004474 -0.006027
3.56150 12.12014 0.04317 -0.001952 0.007093 -0.000114
3.06214 11.05144 2.57489 0.004057 0.006544 0.001351
3.84682 10.34344 1.66831 0.005255 -0.000623 0.001931
4.12117 10.89201 0.41539 0.021196 -0.019399 -0.044057
5.56852 10.75286 13.63444 0.023696 0.021050 -0.039985
5.59821 10.24674 12.33514 -0.002118 0.006953 0.009666
6.27419 10.96686 11.34448 0.000333 -0.010755 -0.000139
6.27762 11.90970 13.97679 -0.005134 -0.011853 0.002761
6.94292 12.61267 12.97587 -0.005135 -0.014147 -0.007892
6.92543 12.16247 11.65160 0.022826 0.015365 -0.012931
2.82875 8.29661 10.33235 0.009041 0.002008 0.003001
1.00545 8.81435 8.99186 0.002221 0.001316 0.001652
0.87473 9.57527 10.27686 0.001873 0.000188 0.000328
-0.09717 10.47686 10.67909 -0.000910 0.001735 -0.000906
0.08321 11.03714 11.94725 0.000277 -0.000760 -0.001468
11.81085 10.60756 0.81083 0.012465 -0.013493 -0.003923
10.42125 10.98336 0.99240 -0.004765 0.005714 0.008192
10.01553 12.29487 1.14956 0.014348 -0.000238 0.002845
11.00547 13.29140 1.18374 -0.006177 0.027738 0.002131
10.96967 0.03771 1.47311 0.035283 -0.034085 -0.002237
13.17063 14.19057 1.27849 0.001628 0.005690 0.000539
12.37050 12.95575 1.07228 -0.003228 -0.008505 -0.002188
12.80289 11.66590 0.87605 -0.005877 0.007794 0.001368
1.14977 10.72694 12.78773 0.001001 -0.000744 -0.002928
2.11444 9.80681 12.35906 0.000872 0.000515 -0.000262
1.96471 9.25383 11.09174 0.000665 0.000471 -0.002344
12.65326 1.80622 2.13596 0.001207 0.003218 0.001318
11.92242 2.32507 3.21704 -0.001225 0.000871 -0.002461
12.35149 3.48152 3.86024 0.001473 0.001534 -0.003122
13.78462 2.48652 1.66817 0.001251 -0.000995 -0.002055
14.21258 3.64397 2.31597 -0.000184 0.000714 0.000380
13.51432 4.12208 3.42627 -0.003341 -0.006734 -0.005609
13.50946 6.42405 4.17306 0.004366 -0.006997 -0.002290
14.15713 7.37183 4.97322 -0.000228 0.003600 -0.005121
13.68610 8.68316 4.99563 0.003114 0.001151 -0.002038
12.37927 6.76056 3.42820 -0.002679 0.000573 -0.002530
11.91624 8.07973 3.46959 0.005510 -0.001112 0.003865
12.57043 9.04474 4.23638 -0.002629 0.003160 -0.002951
2.34538 6.46776 14.23056 -0.007482 -0.003247 -0.017003
1.48648 5.87785 12.13822 -0.004056 -0.002019 -0.012870
0.34626 6.23312 13.03324 -0.001696 0.001331 0.000016
14.03503 6.35318 12.63878 0.002279 0.000215 -0.000805
13.22458 6.80352 13.68480 -0.002660 0.001629 -0.002361
11.58158 8.39329 13.09957 -0.005713 0.006545 -0.009237
10.22089 8.73474 12.99915 0.011675 -0.001998 0.001008
9.83325 10.04746 12.72480 0.001238 0.012465 -0.006367
10.82037 11.00515 12.49955 0.005710 -0.029604 0.005627
10.72419 12.44145 12.28699 -0.064675 0.058149 -0.016639
12.95419 11.85347 12.33929 -0.008103 0.039223 -0.015868
12.18712 10.64325 12.56205 -0.018169 -0.013743 0.000405
12.59181 9.35428 12.87324 -0.000630 0.003784 -0.007778
13.78425 7.08179 -0.03977 0.001775 -0.000227 -0.000118
0.11272 6.97309 0.32893 -0.000465 0.000660 -0.001477
0.85837 6.52483 14.30418 0.002093 0.000636 -0.000473
12.49985 14.25050 11.88808 0.003343 0.014853 -0.004237
11.90637 0.20260 10.89610 -0.014895 -0.010665 -0.009989
12.21772 1.51578 10.56583 0.003420 0.001374 0.001125
13.54070 0.25004 12.69649 0.003510 -0.003167 0.002608
13.84027 1.56722 12.37613 0.001179 0.000325 0.001596
13.18604 2.20295 11.31038 -0.006519 -0.014110 -0.002191
12.99325 4.16509 9.96157 0.001506 -0.002802 0.001590
13.76992 4.33156 8.81709 -0.000357 0.001668 -0.002990
13.24817 5.06478 7.74887 -0.000271 0.000209 -0.001487
11.71902 4.72503 10.07098 0.001355 0.001800 -0.004224
11.21029 5.45849 8.99476 0.000704 -0.000089 -0.001364
11.97062 5.62471 7.83358 0.001486 -0.001871 -0.000709
7.40491 0.25079 2.56876 -0.049191 -0.156222 -0.011241
3.74150 0.68340 12.22432 -0.028235 -0.010091 0.024391
4.93806 5.29270 6.18987 0.008037 -0.001206 -0.025993
8.71178 6.09204 1.00750 -0.005828 0.029924 0.026217
7.19766 12.67306 7.52703 2.642522 5.649727 5.220866
1.77398 13.05396 3.15375 0.020131 -0.008722 -0.014032
2.19321 8.09301 9.11103 -0.000973 0.000721 -0.004519
12.30368 0.54365 1.58527 -0.005501 0.000795 -0.003988
2.62996 6.02880 12.92544 0.003775 0.003875 0.009729
12.14735 12.90559 12.18585 0.034041 -0.013501 -0.000615
4.86019 12.35332 4.72842 -0.078549 -0.032800 -0.014875
1.13250 12.83212 7.74347 -0.005384 -0.000740 0.000491
0.57038 13.31026 10.15313 -0.000796 0.000934 -0.004068
5.09487 -0.01510 8.31758 0.032383 -0.032207 0.014312
3.57998 1.35851 6.60310 0.003640 -0.012848 -0.001694
5.10068 2.68095 5.10130 0.005157 0.001551 -0.002412
2.72285 3.91092 0.36041 -0.000526 0.001108 -0.002621
2.08404 2.35968 13.47442 0.000647 -0.000205 -0.001830
6.07944 0.75522 13.53267 0.000445 -0.000386 -0.006780
6.72918 2.34649 0.41405 0.001954 0.003248 -0.008138
4.25784 7.90367 3.65190 -0.004028 -0.000172 -0.003185
5.64719 6.50148 2.12867 -0.002735 -0.002267 -0.005350
2.95976 3.18537 2.70970 -0.002513 0.001170 -0.004185
1.52270 4.62496 4.17014 -0.000197 0.001215 -0.001939
2.15269 6.97584 4.62705 -0.000691 -0.000778 -0.001541
8.25551 0.28734 1.98320 0.047264 0.003561 -0.028134
8.13926 3.56649 8.27408 -0.001930 -0.008464 0.001995
9.46187 1.85509 12.23692 -0.003386 -0.002213 -0.007544
10.34901 2.45671 14.52929 0.001431 -0.000164 -0.003156
7.16085 5.52639 12.13056 0.000261 0.000302 -0.002685
5.49570 3.96558 11.66608 -0.000508 -0.001016 -0.002494
3.72219 5.00149 10.21158 0.000616 0.000459 -0.002217
8.63381 6.16078 5.57990 -0.002515 0.007413 -0.001533
9.02101 5.04087 3.42646 0.002390 0.000185 -0.003273
7.84003 8.63836 1.35011 0.002149 -0.004016 -0.008197
7.37174 9.73422 3.54705 -0.046256 0.000758 -0.041663
8.43259 9.19370 10.27763 -0.002667 0.005972 -0.006619
6.89787 8.73831 8.36307 0.005396 0.012592 -0.000518
10.25872 8.80031 5.66577 0.013153 -0.007216 -0.003764
11.78514 9.23388 7.56028 -0.001231 0.001117 -0.002342
10.88532 9.43616 9.88795 0.000492 0.002643 -0.004741
4.64877 5.64588 5.27345 0.000295 -0.001875 0.003143
10.62636 0.37756 8.29535 -0.020324 -0.030518 0.010257
14.03329 2.32655 5.98311 -0.001232 -0.002823 -0.000976
1.03854 2.28638 4.60646 -0.001174 0.001094 -0.003493
13.56774 12.70820 5.68768 -0.004101 0.007965 -0.002533
11.81855 13.55399 4.38142 0.012801 0.007556 0.000064
9.72032 12.24179 4.16304 0.086334 0.031282 -0.084543
3.67200 12.46162 14.08477 0.002148 -0.002480 -0.001615
2.33415 13.77784 0.65058 -0.002186 -0.000268 -0.002153
2.85322 10.63172 3.55751 -0.013255 -0.003698 0.000518
4.26262 9.36874 1.91797 -0.005135 -0.007264 -0.007401
6.28170 10.58305 10.32209 0.003607 0.020318 0.000504
5.09212 9.31040 12.09925 -0.000806 0.000792 0.000615
6.37062 12.33586 -0.01487 -0.005032 -0.001446 -0.012236
7.49950 13.51455 13.22862 0.001284 0.002288 -0.006857
7.42767 12.74449 10.88105 -0.000934 0.024974 -0.048987
6.32610 12.35425 7.93937 0.170332 -0.142772 -0.168531
14.09941 10.70405 9.93707 0.000061 0.001824 -0.001965
9.69430 10.17071 0.99738 0.002601 -0.002906 -0.010741
8.95790 12.53447 1.28500 0.013867 0.003847 -0.019744
13.86131 11.40731 0.81621 -0.000151 -0.000032 -0.001944
1.23233 11.21786 13.75728 -0.001575 0.000458 -0.003611
2.95460 9.54994 13.00470 0.001741 0.000541 -0.004295
11.79829 3.87515 4.71360 0.002290 -0.002530 -0.000260
11.02209 1.81923 3.56058 0.006295 -0.002130 0.002788
14.34810 2.09183 0.82552 -0.000405 0.000742 -0.001820
0.07040 4.21031 2.08127 -0.000558 0.000177 -0.002504
14.21254 9.42091 5.59919 -0.001561 0.000747 -0.001510
-0.01132 7.12463 5.66532 -0.001515 0.000403 -0.000897
11.86196 6.01477 2.82423 0.003711 -0.000194 -0.001480
11.04183 8.34732 2.87706 0.004329 0.001262 -0.005694
12.21940 10.07763 4.23454 0.003572 0.002591 -0.000360
2.50486 7.36566 8.43984 -0.001684 0.003547 0.002796
13.63405 6.19054 11.63898 0.000252 -0.000084 -0.001469
9.47047 7.96753 13.18466 0.000937 0.000610 -0.003927
8.77757 10.32005 12.69877 -0.001727 0.004011 -0.005560
13.63994 9.08419 12.96413 0.000323 0.001014 -0.001776
13.09780 7.43104 0.72829 0.000788 0.001061 -0.002383
0.51208 7.18301 1.32213 -0.000277 0.000374 -0.001785
11.71525 2.00915 9.73547 -0.003138 -0.007447 -0.003028
11.07275 14.34952 10.27307 -0.012574 0.005890 -0.009090
14.00163 14.44519 13.44824 0.001426 0.001342 -0.001595
14.59555 2.11545 12.93824 0.000835 -0.000193 -0.001208
13.84873 5.21437 6.85150 0.000661 -0.000518 -0.001955
14.77693 3.91491 8.78749 -0.000342 -0.000901 -0.001881
11.14427 4.59156 10.98905 0.000384 -0.000714 -0.002811
10.22398 5.91877 9.07192 0.000158 0.000376 -0.001540
11.57888 6.21367 7.00378 0.000546 0.001043 -0.001622
3.57138 6.03858 12.54076 0.000216 0.001127 -0.002956
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 13 DIRECTION 3 : -0.353 -0.308 -0.924
rigid augmentation : 0.000 0.000 -0.627
ionic contribution : 0.000 0.000 6.000
Berry contribution : -0.353 -0.308 -6.297
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 40/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 43( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11801208
-V(xc)+E(xc) XCENC = 0.14320888
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26507503
---------------------------------------------------
free energy TOTEN = -0.23987822 eV
energy without entropy = -0.23987822
----------------------------------------- Iteration 43( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.11113E+01 rms(broyden)= 0.10743E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11801208
-V(xc)+E(xc) XCENC = 0.14320888
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25707889
---------------------------------------------------
free energy TOTEN = -0.23188208 eV
energy without entropy = -0.23188208
----------------------------------------- Iteration 43( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483167; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483264; 870.000000 electrons
Band energy:-0.788764E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.60429E+00 rms(broyden)= 0.60176E+00
rms(prec ) = 0.63927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0767
2.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12494259
-V(xc)+E(xc) XCENC = 0.15209231
PAW double counting = 0.00108055 -0.00108317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25142405
---------------------------------------------------
free energy TOTEN = -0.22427695 eV
energy without entropy = -0.22427695
----------------------------------------- Iteration 43( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483094; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483337; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.12912E+00 rms(broyden)= 0.12862E+00
rms(prec ) = 0.13829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
1.0250 2.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13201340
-V(xc)+E(xc) XCENC = 0.16162564
PAW double counting = 0.00537780 -0.00538913
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24612771
---------------------------------------------------
free energy TOTEN = -0.21652680 eV
energy without entropy = -0.21652680
----------------------------------------- Iteration 43( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483092; 870.000000 electrons
Band energy:-0.788772E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483339; 870.000000 electrons
Band energy:-0.788766E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.53604E-01 rms(broyden)= 0.53527E-01
rms(prec ) = 0.59685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
2.4308 1.6394 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13232750
-V(xc)+E(xc) XCENC = 0.16231845
PAW double counting = 0.00645230 -0.00646568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24596813
---------------------------------------------------
free energy TOTEN = -0.21599055 eV
energy without entropy = -0.21599055
----------------------------------------- Iteration 43( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483056; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483375; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.14580E-01 rms(broyden)= 0.14554E-01
rms(prec ) = 0.18646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
2.5272 1.8478 1.1360 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13205839
-V(xc)+E(xc) XCENC = 0.16209577
PAW double counting = 0.00688647 -0.00690030
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24620595
---------------------------------------------------
free energy TOTEN = -0.21618240 eV
energy without entropy = -0.21618240
----------------------------------------- Iteration 43( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483076; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483355; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.83764E-02 rms(broyden)= 0.83522E-02
rms(prec ) = 0.11670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.5540 1.9263 1.2955 0.7578 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13198345
-V(xc)+E(xc) XCENC = 0.16200021
PAW double counting = 0.00696496 -0.00697876
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24626463
---------------------------------------------------
free energy TOTEN = -0.21626167 eV
energy without entropy = -0.21626167
----------------------------------------- Iteration 43( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483047; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483384; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.44048E-02 rms(broyden)= 0.43859E-02
rms(prec ) = 0.70941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.5211 2.1894 1.6775 1.0816 0.7746 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13197638
-V(xc)+E(xc) XCENC = 0.16197863
PAW double counting = 0.00696698 -0.00698074
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24626743
---------------------------------------------------
free energy TOTEN = -0.21627894 eV
energy without entropy = -0.21627894
----------------------------------------- Iteration 43( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483046; 870.000000 electrons
Band energy:-0.788773E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483385; 870.000000 electrons
Band energy:-0.788765E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.18408E-02 rms(broyden)= 0.18380E-02
rms(prec ) = 0.37015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.7313 2.5273 1.7400 1.1368 0.9867 0.7850 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13198724
-V(xc)+E(xc) XCENC = 0.16196511
PAW double counting = 0.00695252 -0.00696619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24625308
---------------------------------------------------
free energy TOTEN = -0.21628888 eV
energy without entropy = -0.21628888
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k-point 2 : 0.5000 0.0000 -0.0000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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568 -0.0034 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 14 DIRECTION 1 (eV/Angst):
-----------------------------------------------------------------------------
2.29573 -3.53031 -7.94467
-3.53003 -0.40750 3.04604
-7.94493 3.04543 12.23270
POSITION FORCE-CONSTANT FOR ION 14 DIRECTION 1 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.010671 -0.003193 0.003820
6.91212 12.64202 2.47850 -0.013312 -0.001379 0.005778
3.30114 13.37095 6.54526 -0.024922 0.003335 0.055424
1.58211 14.48371 12.77615 0.048789 0.006539 -0.042410
5.66537 1.17627 10.96933 0.149918 -0.043469 -0.089146
5.21834 4.06796 1.48534 -0.001832 -0.018836 -0.017430
3.10052 6.07421 7.38022 0.038177 -0.019985 0.002003
7.00621 4.35706 5.61532 -0.043995 0.013239 0.044445
7.95648 3.23705 10.79214 -0.011210 -0.005503 -0.022921
10.46410 4.64492 1.65089 -0.009850 0.002132 -0.009366
7.14046 7.15171 14.59836 -0.006570 0.003207 -0.003784
7.56563 8.55524 5.89892 -0.010721 -0.000781 -0.010166
7.08709 11.41785 5.56091 -0.042901 0.161018 0.489473
7.87589 14.15857 9.20561 -7.720169 2.989458 9.700160
12.55273 0.37948 6.64386 0.161303 0.057175 -0.052125
2.68650 0.52679 2.77040 0.020755 0.006901 -0.014381
0.46815 11.32224 4.06449 0.009063 -0.005871 -0.005360
4.82497 10.05974 14.58369 0.018737 0.002950 -0.038477
3.88877 7.78641 10.68470 0.011345 -0.003579 0.002460
0.24402 8.81852 8.03446 0.008276 -0.000761 0.007066
12.14378 9.39982 0.59570 0.001864 -0.008809 -0.001875
9.96516 0.75406 1.54958 -0.007174 0.000956 -0.004766
14.38940 14.31921 1.27489 0.006006 0.000370 -0.002517
14.08625 5.15619 4.15751 0.004699 0.001193 0.002069
3.26092 6.85370 0.04397 0.006481 0.000535 0.000233
1.46944 5.54052 10.95839 0.005435 -0.001369 -0.002923
11.87646 7.09844 13.40931 0.007548 -0.010970 0.001757
9.80663 13.22778 12.20053 0.018199 -0.022506 0.027449
14.26176 12.03870 12.26813 0.034363 -0.009746 0.000305
13.56389 3.49200 11.05340 0.007293 0.020837 -0.004723
6.94073 1.39539 3.23779 0.028686 -0.001363 -0.018519
6.69807 13.76927 2.91821 0.028351 -0.000498 -0.013665
5.73006 14.19730 3.98090 0.000911 0.006859 0.002562
4.89931 13.43949 4.79360 -0.000469 -0.002567 0.005328
4.14177 14.13787 5.74256 0.024600 0.014905 -0.028568
3.08834 13.71051 7.86363 0.013340 -0.032797 -0.105327
1.84945 13.32218 8.40267 0.003174 0.007215 0.010737
1.54259 13.57888 9.74126 0.002091 0.001493 -0.003908
2.49606 14.22376 10.52246 -0.001585 -0.001173 -0.015621
2.52949 -0.01532 12.00083 -0.059648 -0.014601 0.035956
4.56728 0.65488 11.07201 -0.177041 -0.040864 0.102812
3.72340 14.60059 9.97406 -0.003447 -0.001119 0.029964
4.05908 14.35418 8.65308 0.001725 -0.036094 0.075919
4.22965 0.85440 5.88760 -0.003833 -0.005571 0.008423
5.07414 1.59449 5.05825 0.007511 0.002309 -0.006748
5.88016 0.90440 4.16291 -0.009184 -0.006776 0.006835
4.04391 1.46060 13.38077 0.011301 0.018711 0.026331
3.08155 2.32560 13.91170 -0.007827 0.002129 -0.001225
3.39216 3.15733 14.98597 -0.005264 -0.001890 -0.004918
5.32635 1.42589 13.94171 -0.000428 0.002088 0.002366
5.73010 2.34468 -0.02139 0.005546 -0.005517 -0.003911
4.76818 3.21885 0.50108 0.004292 0.015345 0.013921
4.36192 4.78614 2.30430 -0.011153 0.011282 0.009160
4.74635 6.09826 2.58849 0.001859 -0.000672 -0.003434
3.95336 6.87997 3.42936 -0.000850 -0.000643 -0.000133
3.22089 4.22932 2.89355 0.002496 -0.000416 -0.001986
2.42816 5.03247 3.72017 -0.003226 -0.000693 0.002175
2.77735 6.36095 3.98043 0.001136 -0.000828 -0.000508
4.18722 5.48975 7.34636 -0.017530 0.012096 -0.010711
6.16769 4.66812 6.44669 0.011305 0.001772 -0.025509
6.18888 4.44474 7.91424 -0.006468 0.001024 0.001248
7.18922 3.89859 8.69198 0.004884 -0.004440 -0.004354
6.93271 3.79430 10.06494 0.008176 0.007955 0.007027
8.27940 3.64007 12.06486 0.013956 0.008233 0.032077
9.16911 2.78014 12.73449 -0.005131 -0.003218 -0.007373
9.65997 3.11174 13.99701 0.000503 0.000842 0.003312
9.20100 4.28941 14.57782 -0.001928 -0.002378 -0.008706
9.59567 4.97547 0.85859 0.012434 -0.001497 0.012571
7.91384 6.23031 14.83245 0.007855 -0.002883 0.006426
8.29243 5.11441 13.92044 0.001226 0.001488 0.002618
7.83424 4.84145 12.64225 -0.000919 -0.003986 -0.008169
5.68755 4.15554 10.61083 -0.004482 0.003133 0.000349
4.69421 4.71898 9.80326 -0.002511 0.001024 0.000460
4.97468 4.88772 8.45116 0.002808 -0.000083 0.000933
8.50706 6.78048 2.23805 -0.000873 0.002431 0.001258
8.71780 6.08333 3.43724 -0.000400 -0.000558 -0.000471
8.48207 6.70954 4.65263 -0.001409 0.000555 -0.001737
8.03896 8.10350 2.27579 -0.002384 0.001085 -0.000955
7.76342 8.71700 3.50377 -0.000751 -0.001821 0.001660
7.98211 8.00951 4.68533 -0.000531 -0.001112 0.001239
8.48382 8.75262 6.90546 0.017546 0.002725 0.006892
7.97079 8.86115 8.20508 -0.002544 0.003965 -0.006850
8.83820 9.11272 9.26833 0.009621 0.004903 0.002633
9.85753 8.89302 6.67462 -0.002290 -0.003730 0.004114
10.71366 9.14193 7.75034 -0.005303 -0.004539 0.000757
10.21227 9.25451 9.04918 -0.002063 -0.004595 -0.001294
7.67737 12.20295 6.28514 0.763363 0.303571 -0.939783
8.06017 13.58301 8.14076 10.187758 -3.110335 -8.572526
9.22149 13.69194 7.21567 -0.498253 -1.307521 -3.165155
10.38020 14.42573 7.36775 -0.235891 -0.135847 0.041995
11.34088 14.32653 6.35053 -0.209843 -0.145478 0.062212
13.70055 0.20899 5.88957 -0.111546 0.007331 0.071392
14.41266 1.38070 5.59799 0.027870 0.006414 -0.010027
0.50689 1.37485 4.87741 -0.008252 0.006710 0.007235
0.89014 0.13834 4.37228 0.024279 -0.006807 -0.020514
1.85046 14.46794 3.30568 -0.043369 0.010912 0.027344
0.77016 12.50477 3.97863 -0.027250 0.008510 0.017736
0.15316 13.65735 4.68623 -0.007153 -0.004574 0.002816
14.07981 13.63040 5.41563 0.019930 -0.020635 -0.009372
11.08902 13.57298 5.18823 -0.030034 -0.047804 -0.071677
9.90671 12.83559 5.05902 0.049738 -0.161144 -0.221525
8.98540 12.88315 6.09810 0.420886 0.244901 -0.118490
2.53959 12.30345 2.22215 -0.009217 0.008862 0.007930
2.76837 12.82412 0.94389 -0.001527 -0.000544 0.001766
3.56150 12.12014 0.04317 0.003511 -0.008071 0.002009
3.06214 11.05144 2.57489 -0.000229 0.002220 -0.002624
3.84682 10.34344 1.66831 0.003509 -0.000871 -0.006033
4.12117 10.89201 0.41539 -0.013540 0.012409 0.019577
5.56852 10.75286 13.63444 -0.017031 -0.018464 0.021539
5.59821 10.24674 12.33514 0.003891 -0.008849 -0.006141
6.27419 10.96686 11.34448 -0.010327 -0.003224 0.004000
6.27762 11.90970 13.97679 0.011406 0.003800 -0.011704
6.94292 12.61267 12.97587 0.004644 0.025282 0.007602
6.92543 12.16247 11.65160 -0.081105 0.013949 -0.059301
2.82875 8.29661 10.33235 -0.015889 0.002517 -0.004472
1.00545 8.81435 8.99186 -0.017020 0.002027 -0.007659
0.87473 9.57527 10.27686 -0.001050 -0.000882 -0.000901
-0.09717 10.47686 10.67909 -0.001750 -0.002858 -0.003376
0.08321 11.03714 11.94725 -0.018990 0.014369 0.002997
11.81085 10.60756 0.81083 -0.002292 0.010612 0.002912
10.42125 10.98336 0.99240 0.002502 0.003203 -0.004311
10.01553 12.29487 1.14956 0.006245 0.002075 -0.003366
11.00547 13.29140 1.18374 0.000385 -0.005469 -0.006634
10.96967 0.03771 1.47311 0.008309 -0.004283 0.008400
13.17063 14.19057 1.27849 -0.011413 -0.000164 0.003806
12.37050 12.95575 1.07228 -0.005195 0.002098 -0.000906
12.80289 11.66590 0.87605 -0.004404 -0.001163 -0.001072
1.14977 10.72694 12.78773 0.002740 -0.002560 0.000964
2.11444 9.80681 12.35906 -0.001210 0.000550 0.000083
1.96471 9.25383 11.09174 0.003214 -0.004732 -0.001904
12.65326 1.80622 2.13596 -0.000393 0.000646 0.002194
11.92242 2.32507 3.21704 -0.007985 -0.000040 -0.000413
12.35149 3.48152 3.86024 0.001358 -0.000480 -0.003379
13.78462 2.48652 1.66817 0.000282 -0.001436 -0.001029
14.21258 3.64397 2.31597 -0.001085 -0.000478 0.000806
13.51432 4.12208 3.42627 -0.003633 -0.005974 -0.001889
13.50946 6.42405 4.17306 0.000259 -0.003953 -0.000651
14.15713 7.37183 4.97322 -0.001154 0.000294 -0.001597
13.68610 8.68316 4.99563 -0.001353 -0.001857 -0.002039
12.37927 6.76056 3.42820 -0.000394 -0.000570 -0.000526
11.91624 8.07973 3.46959 0.002930 -0.001041 0.001843
12.57043 9.04474 4.23638 -0.003545 0.011489 -0.001034
2.34538 6.46776 14.23056 -0.013990 0.001833 0.000393
1.48648 5.87785 12.13822 -0.014066 0.002455 0.002277
0.34626 6.23312 13.03324 0.001585 -0.001312 -0.004634
14.03503 6.35318 12.63878 -0.000063 -0.001195 -0.002683
13.22458 6.80352 13.68480 -0.008484 0.002965 -0.002309
11.58158 8.39329 13.09957 0.001216 0.012524 -0.003496
10.22089 8.73474 12.99915 -0.000806 -0.002554 -0.000313
9.83325 10.04746 12.72480 0.011425 0.003581 -0.003115
10.82037 11.00515 12.49955 -0.002141 -0.010354 -0.002350
10.72419 12.44145 12.28699 -0.020786 0.033749 -0.015053
12.95419 11.85347 12.33929 -0.046301 0.016135 -0.001218
12.18712 10.64325 12.56205 -0.001530 -0.000965 0.001622
12.59181 9.35428 12.87324 -0.005844 -0.004954 -0.001239
13.78425 7.08179 -0.03977 0.000180 0.000548 -0.000243
0.11272 6.97309 0.32893 0.000185 0.000249 -0.000025
0.85837 6.52483 14.30418 0.004014 -0.000137 -0.000139
12.49985 14.25050 11.88808 0.008943 0.030352 -0.005261
11.90637 0.20260 10.89610 -0.024379 -0.030318 -0.014875
12.21772 1.51578 10.56583 0.009225 0.008197 0.009084
13.54070 0.25004 12.69649 0.003314 -0.008125 0.008182
13.84027 1.56722 12.37613 0.003522 0.002787 0.000649
13.18604 2.20295 11.31038 -0.015779 -0.026153 -0.001640
12.99325 4.16509 9.96157 0.002271 -0.005985 0.006445
13.76992 4.33156 8.81709 -0.005134 0.002344 -0.000885
13.24817 5.06478 7.74887 0.000462 -0.000382 0.000953
11.71902 4.72503 10.07098 0.000392 0.001538 -0.003481
11.21029 5.45849 8.99476 0.002934 -0.002381 0.000442
11.97062 5.62471 7.83358 -0.000368 -0.000795 0.000043
7.40491 0.25079 2.56876 -0.024500 0.001025 0.010216
3.74150 0.68340 12.22432 0.072031 0.028949 -0.064267
4.93806 5.29270 6.18987 0.001183 -0.001751 0.006437
8.71178 6.09204 1.00750 -0.006677 0.002705 -0.006469
7.19766 12.67306 7.52703 -2.485393 1.501219 3.280570
1.77398 13.05396 3.15375 0.017578 -0.008812 -0.016295
2.19321 8.09301 9.11103 0.011092 -0.005327 0.003070
12.30368 0.54365 1.58527 -0.002249 -0.002191 -0.002690
2.62996 6.02880 12.92544 0.008834 -0.002421 -0.001149
12.14735 12.90559 12.18585 0.012798 -0.009671 -0.001183
4.86019 12.35332 4.72842 -0.004885 -0.000419 -0.004754
1.13250 12.83212 7.74347 0.001789 0.004006 -0.005254
0.57038 13.31026 10.15313 -0.001522 0.000863 -0.000070
5.09487 -0.01510 8.31758 -0.050915 0.040619 -0.070229
3.57998 1.35851 6.60310 -0.007391 0.004115 -0.005647
5.10068 2.68095 5.10130 -0.001084 0.001217 -0.001350
2.72285 3.91092 0.36041 -0.001365 -0.000638 -0.000984
2.08404 2.35968 13.47442 -0.002718 0.001902 0.001012
6.07944 0.75522 13.53267 0.003726 0.000070 0.004302
6.72918 2.34649 0.41405 0.000626 -0.000721 -0.000783
4.25784 7.90367 3.65190 0.000089 -0.000204 -0.001025
5.64719 6.50148 2.12867 0.000477 0.000437 -0.000204
2.95976 3.18537 2.70970 -0.002822 -0.001265 0.000698
1.52270 4.62496 4.17014 -0.001446 -0.000351 -0.001630
2.15269 6.97584 4.62705 -0.001981 -0.000420 -0.001161
8.25551 0.28734 1.98320 0.016920 -0.001034 0.000714
8.13926 3.56649 8.27408 0.008879 0.002431 -0.001876
9.46187 1.85509 12.23692 0.006606 -0.001790 -0.004436
10.34901 2.45671 14.52929 0.000505 -0.000919 -0.000841
7.16085 5.52639 12.13056 0.000471 0.001989 0.000198
5.49570 3.96558 11.66608 0.000682 0.004363 0.001062
3.72219 5.00149 10.21158 -0.002783 0.001512 0.000254
8.63381 6.16078 5.57990 0.001998 0.000702 -0.000404
9.02101 5.04087 3.42646 0.001411 -0.000360 0.000028
7.84003 8.63836 1.35011 0.001495 -0.000000 0.000216
7.37174 9.73422 3.54705 0.003131 -0.002704 -0.004848
8.43259 9.19370 10.27763 0.002655 -0.001932 0.001058
6.89787 8.73831 8.36307 -0.002527 -0.004218 -0.000387
10.25872 8.80031 5.66577 -0.000286 0.003862 0.000306
11.78514 9.23388 7.56028 -0.003547 0.003130 -0.001092
10.88532 9.43616 9.88795 -0.002506 0.002339 -0.001813
4.64877 5.64588 5.27345 -0.001497 0.001482 -0.003218
10.62636 0.37756 8.29535 -0.064053 0.008020 0.028427
14.03329 2.32655 5.98311 -0.003155 -0.002889 -0.000299
1.03854 2.28638 4.60646 -0.001313 0.000265 -0.002962
13.56774 12.70820 5.68768 -0.010714 0.010425 -0.002075
11.81855 13.55399 4.38142 -0.010293 -0.004133 -0.008179
9.72032 12.24179 4.16304 0.064953 -0.003122 -0.041839
3.67200 12.46162 14.08477 -0.001592 -0.001086 -0.000023
2.33415 13.77784 0.65058 -0.002031 -0.000882 0.003095
2.85322 10.63172 3.55751 -0.002864 -0.000267 -0.001307
4.26262 9.36874 1.91797 -0.000316 -0.000638 -0.000837
6.28170 10.58305 10.32209 0.001080 -0.011600 -0.004593
5.09212 9.31040 12.09925 -0.000187 -0.000731 -0.001654
6.37062 12.33586 -0.01487 0.003126 0.000002 -0.001423
7.49950 13.51455 13.22862 0.002170 -0.001722 -0.002396
7.42767 12.74449 10.88105 0.083790 0.056507 -0.026454
6.32610 12.35425 7.93937 -0.149680 -0.367921 -0.206339
14.09941 10.70405 9.93707 -0.003059 -0.000244 -0.000100
9.69430 10.17071 0.99738 0.001121 -0.000458 0.000314
8.95790 12.53447 1.28500 0.005446 -0.000314 0.002740
13.86131 11.40731 0.81621 -0.001122 -0.000324 0.000237
1.23233 11.21786 13.75728 -0.002742 -0.001702 0.000207
2.95460 9.54994 13.00470 -0.002448 -0.001727 0.000240
11.79829 3.87515 4.71360 0.000363 -0.003065 0.000662
11.02209 1.81923 3.56058 0.005443 -0.004619 0.004750
14.34810 2.09183 0.82552 -0.001234 -0.000567 -0.000814
0.07040 4.21031 2.08127 -0.000932 -0.000003 -0.000668
14.21254 9.42091 5.59919 -0.002562 0.001780 -0.001256
-0.01132 7.12463 5.66532 -0.000600 -0.001743 -0.000015
11.86196 6.01477 2.82423 0.001587 -0.000869 0.000794
11.04183 8.34732 2.87706 0.000406 0.001819 -0.000437
12.21940 10.07763 4.23454 -0.001639 -0.000025 0.001927
2.50486 7.36566 8.43984 -0.003463 0.001650 0.001757
13.63405 6.19054 11.63898 -0.001121 -0.001339 -0.000829
9.47047 7.96753 13.18466 0.001244 -0.000305 -0.000126
8.77757 10.32005 12.69877 0.005380 -0.002946 0.000729
13.63994 9.08419 12.96413 -0.001539 -0.000392 0.000909
13.09780 7.43104 0.72829 -0.000976 0.001057 0.000326
0.51208 7.18301 1.32213 -0.001603 -0.000210 -0.000555
11.71525 2.00915 9.73547 -0.004824 -0.015590 -0.003439
11.07275 14.34952 10.27307 -0.032957 0.016673 -0.022806
14.00163 14.44519 13.44824 -0.002983 0.002218 0.002798
14.59555 2.11545 12.93824 -0.002151 0.001214 0.002016
13.84873 5.21437 6.85150 -0.001883 -0.000984 -0.000872
14.77693 3.91491 8.78749 -0.002629 -0.001246 -0.001082
11.14427 4.59156 10.98905 0.001279 -0.001475 -0.001587
10.22398 5.91877 9.07192 0.000034 0.000765 -0.000804
11.57888 6.21367 7.00378 0.000338 -0.000809 -0.000404
3.57138 6.03858 12.54076 -0.002450 0.001734 0.000374
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 14 DIRECTION 1 : -0.832 0.058 0.356
rigid augmentation : -0.626 0.000 0.000
ionic contribution : 6.000 0.000 0.000
Berry contribution : -6.205 0.058 0.356
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 41/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 44( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788746E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11970143
-V(xc)+E(xc) XCENC = 0.14602238
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.26777080
---------------------------------------------------
free energy TOTEN = -0.24144985 eV
energy without entropy = -0.24144985
----------------------------------------- Iteration 44( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788746E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788792E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15006E+01 rms(broyden)= 0.14784E+01
rms(prec ) = 0.15918E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11970143
-V(xc)+E(xc) XCENC = 0.14602238
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24999519
---------------------------------------------------
free energy TOTEN = -0.22367425 eV
energy without entropy = -0.22367425
----------------------------------------- Iteration 44( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483228; 870.000000 electrons
Band energy:-0.788757E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483203; 870.000000 electrons
Band energy:-0.788781E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.72618E+00 rms(broyden)= 0.72402E+00
rms(prec ) = 0.77528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
1.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12883964
-V(xc)+E(xc) XCENC = 0.15674400
PAW double counting = 0.00876218 -0.00876970
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24197545
---------------------------------------------------
free energy TOTEN = -0.21407860 eV
energy without entropy = -0.21407860
----------------------------------------- Iteration 44( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483257; 870.000000 electrons
Band energy:-0.788760E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483175; 870.000000 electrons
Band energy:-0.788777E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.32026E+00 rms(broyden)= 0.31999E+00
rms(prec ) = 0.33753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
0.7916 2.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13582556
-V(xc)+E(xc) XCENC = 0.16427815
PAW double counting = 0.03133309 -0.03134576
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23613173
---------------------------------------------------
free energy TOTEN = -0.20769181 eV
energy without entropy = -0.20769181
----------------------------------------- Iteration 44( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483236; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483195; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.10109E+00 rms(broyden)= 0.10101E+00
rms(prec ) = 0.10930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.3390 1.4838 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13807659
-V(xc)+E(xc) XCENC = 0.16709479
PAW double counting = 0.04969857 -0.04971769
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23438682
---------------------------------------------------
free energy TOTEN = -0.20538774 eV
energy without entropy = -0.20538774
----------------------------------------- Iteration 44( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483283; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483148; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.29073E-01 rms(broyden)= 0.29019E-01
rms(prec ) = 0.35395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.4138 1.6250 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13782012
-V(xc)+E(xc) XCENC = 0.16684637
PAW double counting = 0.05845409 -0.05847595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23459464
---------------------------------------------------
free energy TOTEN = -0.20559025 eV
energy without entropy = -0.20559025
----------------------------------------- Iteration 44( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483226; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483206; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15530E-01 rms(broyden)= 0.15480E-01
rms(prec ) = 0.20368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.4906 1.7836 1.1857 0.7884 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13774295
-V(xc)+E(xc) XCENC = 0.16670426
PAW double counting = 0.05961961 -0.05964158
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23464318
---------------------------------------------------
free energy TOTEN = -0.20570384 eV
energy without entropy = -0.20570384
----------------------------------------- Iteration 44( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483270; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483162; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.84332E-02 rms(broyden)= 0.83993E-02
rms(prec ) = 0.11805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.5599 1.9583 1.4184 0.8546 0.8546 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13770191
-V(xc)+E(xc) XCENC = 0.16661894
PAW double counting = 0.06015441 -0.06017648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23466711
---------------------------------------------------
free energy TOTEN = -0.20577215 eV
energy without entropy = -0.20577215
----------------------------------------- Iteration 44( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483256; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483175; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.36241E-02 rms(broyden)= 0.36167E-02
rms(prec ) = 0.62320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
2.5682 2.1986 1.5935 1.2129 0.8011 0.8011 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13769273
-V(xc)+E(xc) XCENC = 0.16658900
PAW double counting = 0.06030142 -0.06032357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23467021
---------------------------------------------------
free energy TOTEN = -0.20579609 eV
energy without entropy = -0.20579609
----------------------------------------- Iteration 44( 10) ---------------------------------------
BZINTS: Fermi energy: -0.483260; 870.000000 electrons
Band energy:-0.788762E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483171; 870.000000 electrons
Band energy:-0.788776E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19655E-02 rms(broyden)= 0.19637E-02
rms(prec ) = 0.35826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
3.1748 2.5118 1.7641 1.3273 0.9952 0.8054 0.8054 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13770749
-V(xc)+E(xc) XCENC = 0.16658896
PAW double counting = 0.06027515 -0.06029727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23465470
---------------------------------------------------
free energy TOTEN = -0.20579535 eV
energy without entropy = -0.20579535
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -0.0651 0.00000
3 -0.0082 0.00000
4 -0.0002 0.00000
5 0.1253 0.00000
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223 0.0267 0.00000
224 0.0112 0.00000
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226 0.0023 0.00000
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250 0.0263 0.00000
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255 0.1730 0.00000
256 0.0363 0.00000
257 0.0899 0.00000
258 0.0219 0.00000
259 0.0061 0.00000
260 0.0048 0.00000
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264 0.0386 0.00000
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273 0.0170 0.00000
274 0.0134 0.00000
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278 0.0302 0.00000
279 0.0130 0.00000
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281 -0.0065 0.00000
282 -0.0116 0.00000
283 0.0215 0.00000
284 -0.0036 0.00000
285 -0.0092 0.00000
286 0.0025 0.00000
287 0.0827 0.00000
288 0.0070 0.00000
289 0.1695 0.00000
290 -0.0133 0.00000
291 0.1220 0.00000
292 0.0335 0.00000
293 -0.0088 0.00000
294 0.6391 0.00000
295 0.0525 0.00000
296 -0.0107 0.00000
297 0.0340 0.00000
298 -0.0146 0.00000
299 0.0461 0.00000
300 -0.0044 0.00000
301 0.0249 0.00000
302 0.0239 0.00000
303 0.0378 0.00000
304 0.0676 0.00000
305 -0.0026 0.00000
306 0.0165 0.00000
307 0.0026 0.00000
308 0.0512 0.00000
309 -0.0138 0.00000
310 -0.0005 0.00000
311 0.0170 0.00000
312 0.1217 0.00000
313 0.0056 0.00000
314 0.0278 0.00000
315 0.0027 0.00000
316 -0.0180 0.00000
317 -0.0129 0.00000
318 0.0108 0.00000
319 -0.0160 0.00000
320 0.0415 0.00000
321 0.0030 0.00000
322 0.0127 0.00000
323 0.0268 0.00000
324 0.0002 0.00000
325 0.0058 0.00000
326 0.0162 0.00000
327 0.0112 0.00000
328 0.0141 0.00000
329 0.0082 0.00000
330 0.0434 0.00000
331 0.0281 0.00000
332 0.0498 0.00000
333 -0.0019 0.00000
334 0.0012 0.00000
335 -0.0008 0.00000
336 0.0066 0.00000
337 -0.0072 0.00000
338 -0.0095 0.00000
339 -0.0153 0.00000
340 -0.0339 0.00000
341 -0.0213 0.00000
342 0.0776 0.00000
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344 -0.0043 0.00000
345 -0.0203 0.00000
346 -0.0074 0.00000
347 -0.0141 0.00000
348 -0.0083 0.00000
349 -0.0128 0.00000
350 -0.0281 0.00000
351 -0.0091 0.00000
352 0.0024 0.00000
353 -0.0038 0.00000
354 -0.1460 0.00000
355 0.0212 0.00000
356 -0.0197 0.00000
357 0.0062 0.00000
358 -0.0067 0.00000
359 -0.0032 0.00000
360 -0.0206 0.00000
361 -0.0539 0.00000
362 -0.0511 0.00000
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364 -0.0433 0.00000
365 -0.0189 0.00000
366 -0.0039 0.00000
367 -0.0127 0.00000
368 -0.0017 0.00000
369 0.0378 0.00000
370 0.0158 0.00000
371 0.0462 0.00000
372 0.1576 0.00000
373 0.0306 0.00000
374 -0.0041 0.00000
375 0.0233 0.00000
376 0.0150 0.00000
377 -0.0172 0.00000
378 -0.1163 0.00000
379 -0.1172 0.00000
380 -0.0064 0.00000
381 -0.0095 0.00000
382 0.0309 0.00000
383 0.0458 0.00000
384 0.0489 0.00000
385 0.0245 0.00000
386 0.0488 0.00000
387 -0.0362 0.00000
388 0.0548 0.00000
389 0.1111 0.00000
390 0.0504 0.00000
391 0.0361 0.00000
392 0.1146 0.00000
393 0.0932 0.00000
394 0.1745 0.00000
395 0.0445 0.00000
396 0.0003 0.00000
397 0.0037 0.00000
398 -0.0346 0.00000
399 0.0095 0.00000
400 0.0095 0.00000
401 -0.0021 0.00000
402 -0.0328 0.00000
403 -0.0007 0.00000
404 0.0048 0.00000
405 0.0108 0.00000
406 0.0182 0.00000
407 0.0084 0.00000
408 0.0309 0.00000
409 -0.0441 0.00000
410 -0.0402 0.00000
411 -0.0104 0.00000
412 -0.0477 0.00000
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433 -0.0358 0.00000
434 -0.0189 0.00000
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553 -0.0087 0.00000
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565 -0.0196 0.00000
566 -0.0259 0.00000
567 -0.0231 0.00000
568 -0.0053 0.00000
k-point 2 : 0.5000 0.0000 -0.0000
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532 -0.0090 0.00000
533 -0.0264 0.00000
534 0.0198 0.00000
535 -0.0089 0.00000
536 0.0066 0.00000
537 0.0012 0.00000
538 -0.0009 0.00000
539 0.0002 0.00000
540 -0.0148 0.00000
541 -0.0072 0.00000
542 0.0005 0.00000
543 -0.0047 0.00000
544 -0.0061 0.00000
545 0.0069 0.00000
546 -0.0019 0.00000
547 -0.0184 0.00000
548 -0.0008 0.00000
549 0.0115 0.00000
550 -0.0047 0.00000
551 0.0024 0.00000
552 0.0005 0.00000
553 -0.0054 0.00000
554 -0.0285 0.00000
555 -0.0041 0.00000
556 0.0243 0.00000
557 -0.0254 0.00000
558 -0.0171 0.00000
559 0.0135 0.00000
560 -0.0659 0.00000
561 -0.0244 0.00000
562 -0.0458 0.00000
563 -0.0053 0.00000
564 -0.0206 0.00000
565 -0.0298 0.00000
566 -0.0130 0.00000
567 -0.0011 0.00000
568 0.0009 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 14 DIRECTION 2 (eV/Angst):
-----------------------------------------------------------------------------
-2.66017 -0.67976 1.77490
-0.67945-13.65780-20.12001
1.77521-20.11992-34.88711
POSITION FORCE-CONSTANT FOR ION 14 DIRECTION 2 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.013388 -0.037418 0.005028
6.91212 12.64202 2.47850 0.005465 -0.030450 0.017106
3.30114 13.37095 6.54526 0.028447 -0.019511 -0.063623
1.58211 14.48371 12.77615 -0.039414 -0.016630 0.022934
5.66537 1.17627 10.96933 -0.204712 0.008871 0.077618
5.21834 4.06796 1.48534 -0.000660 0.020587 0.020195
3.10052 6.07421 7.38022 -0.105613 0.061673 -0.007837
7.00621 4.35706 5.61532 0.094006 -0.029675 -0.111491
7.95648 3.23705 10.79214 -0.003813 0.043549 0.043884
10.46410 4.64492 1.65089 0.004790 0.005034 0.015738
7.14046 7.15171 14.59836 -0.003958 0.010959 0.008479
7.56563 8.55524 5.89892 -0.021271 0.043297 0.012154
7.08709 11.41785 5.56091 -0.134026 0.468464 0.663705
7.87589 14.15857 9.20561 2.991088 -19.612281 -29.017625
12.55273 0.37948 6.64386 -0.101126 -0.054019 0.010117
2.68650 0.52679 2.77040 -0.006293 -0.010422 0.008118
0.46815 11.32224 4.06449 0.000213 -0.000775 0.000328
4.82497 10.05974 14.58369 0.013532 0.004307 -0.024127
3.88877 7.78641 10.68470 0.001870 0.005822 -0.000256
0.24402 8.81852 8.03446 -0.001237 0.000071 -0.003659
12.14378 9.39982 0.59570 -0.003310 0.002352 0.006224
9.96516 0.75406 1.54958 -0.003780 -0.004531 0.005543
14.38940 14.31921 1.27489 -0.001764 -0.005529 0.003654
14.08625 5.15619 4.15751 -0.002872 0.012228 0.001716
3.26092 6.85370 0.04397 0.003167 0.003915 0.007694
1.46944 5.54052 10.95839 -0.001820 0.004935 0.006632
11.87646 7.09844 13.40931 -0.003925 0.006362 0.000787
9.80663 13.22778 12.20053 0.012189 -0.023816 0.008640
14.26176 12.03870 12.26813 0.002208 -0.006427 0.001470
13.56389 3.49200 11.05340 0.000133 0.007195 -0.004192
6.94073 1.39539 3.23779 -0.000100 0.039943 0.006061
6.69807 13.76927 2.91821 0.005080 0.071565 -0.006502
5.73006 14.19730 3.98090 0.016632 0.008044 -0.009599
4.89931 13.43949 4.79360 0.009793 0.010324 0.010665
4.14177 14.13787 5.74256 -0.037678 0.000649 0.032859
3.08834 13.71051 7.86363 -0.032901 0.024082 0.106364
1.84945 13.32218 8.40267 -0.003238 -0.005710 -0.015458
1.54259 13.57888 9.74126 -0.003801 -0.003225 0.002496
2.49606 14.22376 10.52246 0.006738 -0.001386 -0.007791
2.52949 -0.01532 12.00083 0.059327 0.035373 0.016232
4.56728 0.65488 11.07201 0.237159 0.105328 -0.071585
3.72340 14.60059 9.97406 -0.009510 0.001929 0.002344
4.05908 14.35418 8.65308 0.009718 -0.018011 -0.066426
4.22965 0.85440 5.88760 0.004359 0.006477 -0.012474
5.07414 1.59449 5.05825 -0.008693 -0.007328 0.003131
5.88016 0.90440 4.16291 -0.004912 -0.000911 0.003079
4.04391 1.46060 13.38077 -0.010713 -0.015473 -0.021725
3.08155 2.32560 13.91170 0.003074 -0.002520 0.000301
3.39216 3.15733 14.98597 0.004183 0.001102 0.004316
5.32635 1.42589 13.94171 -0.001043 -0.004965 -0.002034
5.73010 2.34468 -0.02139 -0.005498 0.002785 0.005821
4.76818 3.21885 0.50108 -0.005884 -0.016690 -0.017082
4.36192 4.78614 2.30430 0.009916 -0.012416 -0.009349
4.74635 6.09826 2.58849 -0.002064 0.002162 0.003739
3.95336 6.87997 3.42936 -0.002600 -0.007507 -0.001689
3.22089 4.22932 2.89355 -0.002160 0.002705 0.003924
2.42816 5.03247 3.72017 0.001582 -0.000204 -0.000876
2.77735 6.36095 3.98043 -0.002218 0.001689 0.000532
4.18722 5.48975 7.34636 0.049971 -0.041432 0.045523
6.16769 4.66812 6.44669 -0.003620 -0.012688 0.068765
6.18888 4.44474 7.91424 0.021274 -0.006596 0.010031
7.18922 3.89859 8.69198 0.021906 0.004492 -0.027450
6.93271 3.79430 10.06494 0.035190 -0.039020 0.020560
8.27940 3.64007 12.06486 -0.040354 -0.023888 -0.098062
9.16911 2.78014 12.73449 0.022574 -0.023790 0.014048
9.65997 3.11174 13.99701 -0.006116 -0.002717 -0.015627
9.20100 4.28941 14.57782 0.002890 0.012541 0.027410
9.59567 4.97547 0.85859 -0.001695 -0.032342 -0.036677
7.91384 6.23031 14.83245 0.002952 -0.022598 -0.025694
8.29243 5.11441 13.92044 -0.007203 0.008066 0.001314
7.83424 4.84145 12.64225 -0.001268 0.010581 0.018012
5.68755 4.15554 10.61083 -0.001873 -0.001776 -0.004737
4.69421 4.71898 9.80326 -0.001798 -0.002059 0.001608
4.97468 4.88772 8.45116 -0.027813 0.007837 -0.015320
8.50706 6.78048 2.23805 -0.000741 -0.012275 -0.017147
8.71780 6.08333 3.43724 -0.002122 0.003825 0.001280
8.48207 6.70954 4.65263 -0.004093 0.002012 0.010638
8.03896 8.10350 2.27579 -0.000962 0.003989 -0.005875
7.76342 8.71700 3.50377 0.007743 -0.014189 0.016590
7.98211 8.00951 4.68533 0.013545 -0.031617 -0.051218
8.48382 8.75262 6.90546 0.019017 -0.008583 0.013383
7.97079 8.86115 8.20508 -0.011740 0.012419 -0.007152
8.83820 9.11272 9.26833 0.008704 0.006319 0.010580
9.85753 8.89302 6.67462 0.001112 0.003237 -0.003883
10.71366 9.14193 7.75034 0.000785 -0.000716 -0.001138
10.21227 9.25451 9.04918 -0.001909 -0.000617 0.002374
7.67737 12.20295 6.28514 1.514593 -0.493196 -1.202890
8.06017 13.58301 8.14076 -3.451719 18.915445 23.028059
9.22149 13.69194 7.21567 -0.789822 -1.263727 1.326543
10.38020 14.42573 7.36775 0.130768 0.141532 0.049341
11.34088 14.32653 6.35053 -0.075833 0.093263 0.035460
13.70055 0.20899 5.88957 0.030213 -0.009933 -0.023568
14.41266 1.38070 5.59799 -0.009818 0.000167 0.004335
0.50689 1.37485 4.87741 0.000077 -0.002201 -0.001722
0.89014 0.13834 4.37228 -0.007944 -0.002271 0.005901
1.85046 14.46794 3.30568 0.009074 0.005216 -0.009778
0.77016 12.50477 3.97863 -0.001695 -0.004730 -0.000288
0.15316 13.65735 4.68623 0.002420 -0.002816 -0.003662
14.07981 13.63040 5.41563 -0.008798 0.002506 0.002774
11.08902 13.57298 5.18823 -0.012419 -0.081099 -0.070769
9.90671 12.83559 5.05902 -0.004362 0.035695 -0.098516
8.98540 12.88315 6.09810 -0.149538 -0.243157 -0.010518
2.53959 12.30345 2.22215 -0.001300 -0.000530 -0.000827
2.76837 12.82412 0.94389 -0.001245 0.000891 0.001017
3.56150 12.12014 0.04317 0.003277 -0.004713 -0.001088
3.06214 11.05144 2.57489 0.000215 -0.000662 0.000676
3.84682 10.34344 1.66831 0.004070 -0.005150 -0.000189
4.12117 10.89201 0.41539 -0.009581 0.008659 0.010872
5.56852 10.75286 13.63444 -0.016223 -0.015165 0.014906
5.59821 10.24674 12.33514 0.003121 -0.003077 -0.000051
6.27419 10.96686 11.34448 0.004022 0.009987 -0.009615
6.27762 11.90970 13.97679 0.008383 -0.007465 -0.029794
6.94292 12.61267 12.97587 0.034405 0.053797 -0.013101
6.92543 12.16247 11.65160 -0.050456 -0.024173 -0.066953
2.82875 8.29661 10.33235 -0.004925 -0.005568 0.001152
1.00545 8.81435 8.99186 0.004371 -0.004593 0.006426
0.87473 9.57527 10.27686 -0.002010 -0.000869 0.000760
-0.09717 10.47686 10.67909 0.002399 -0.002971 0.001587
0.08321 11.03714 11.94725 -0.005283 0.003777 0.001913
11.81085 10.60756 0.81083 0.005093 -0.010957 -0.001503
10.42125 10.98336 0.99240 -0.001223 -0.001307 0.004592
10.01553 12.29487 1.14956 0.004388 -0.001805 0.001527
11.00547 13.29140 1.18374 -0.001771 0.006495 0.003695
10.96967 0.03771 1.47311 0.001479 -0.004394 -0.004102
13.17063 14.19057 1.27849 -0.001240 0.004544 -0.002694
12.37050 12.95575 1.07228 -0.001602 -0.005922 0.000415
12.80289 11.66590 0.87605 -0.002898 -0.000336 0.002122
1.14977 10.72694 12.78773 0.000864 -0.002060 0.000397
2.11444 9.80681 12.35906 -0.003530 0.000134 -0.001072
1.96471 9.25383 11.09174 -0.001110 -0.001792 0.000522
12.65326 1.80622 2.13596 0.000242 -0.000239 -0.000418
11.92242 2.32507 3.21704 0.002138 -0.002680 -0.000825
12.35149 3.48152 3.86024 -0.001022 0.001301 0.003548
13.78462 2.48652 1.66817 0.000363 -0.002486 -0.000542
14.21258 3.64397 2.31597 0.000299 -0.000472 0.001143
13.51432 4.12208 3.42627 -0.002170 -0.004368 -0.002848
13.50946 6.42405 4.17306 0.003466 -0.008559 -0.000557
14.15713 7.37183 4.97322 0.001962 0.001085 0.000847
13.68610 8.68316 4.99563 0.002331 -0.002288 0.001439
12.37927 6.76056 3.42820 -0.002423 0.000267 -0.000125
11.91624 8.07973 3.46959 -0.001686 -0.003105 0.000085
12.57043 9.04474 4.23638 -0.001050 -0.004486 0.001419
2.34538 6.46776 14.23056 -0.001055 -0.008056 -0.011403
1.48648 5.87785 12.13822 0.001264 -0.007901 -0.011071
0.34626 6.23312 13.03324 -0.002453 -0.000185 0.003301
14.03503 6.35318 12.63878 0.000220 -0.000621 0.001147
13.22458 6.80352 13.68480 0.003413 -0.002785 0.001101
11.58158 8.39329 13.09957 0.001915 -0.012205 0.002236
10.22089 8.73474 12.99915 -0.003485 -0.004642 0.002165
9.83325 10.04746 12.72480 0.008219 -0.001005 -0.000841
10.82037 11.00515 12.49955 0.001645 -0.015245 0.001867
10.72419 12.44145 12.28699 -0.011842 0.026656 -0.004514
12.95419 11.85347 12.33929 -0.008541 0.028433 -0.007269
12.18712 10.64325 12.56205 -0.007870 -0.016965 0.004579
12.59181 9.35428 12.87324 0.000283 0.005306 -0.003232
13.78425 7.08179 -0.03977 -0.000418 -0.001465 0.001301
0.11272 6.97309 0.32893 -0.001013 -0.000737 -0.000067
0.85837 6.52483 14.30418 -0.000733 -0.001358 0.000905
12.49985 14.25050 11.88808 0.005860 0.022620 -0.004102
11.90637 0.20260 10.89610 -0.008959 -0.013745 -0.010961
12.21772 1.51578 10.56583 0.004366 0.000403 -0.003997
13.54070 0.25004 12.69649 0.005067 -0.003104 0.007047
13.84027 1.56722 12.37613 0.001932 -0.001890 0.005940
13.18604 2.20295 11.31038 -0.009234 -0.021241 0.000546
12.99325 4.16509 9.96157 -0.002563 -0.004354 0.006412
13.76992 4.33156 8.81709 0.000088 -0.000800 -0.001675
13.24817 5.06478 7.74887 0.000057 -0.001406 0.000206
11.71902 4.72503 10.07098 -0.000785 0.002180 0.001109
11.21029 5.45849 8.99476 0.004116 -0.001339 0.002299
11.97062 5.62471 7.83358 -0.000442 -0.002563 0.005260
7.40491 0.25079 2.56876 -0.007740 -0.038663 0.003601
3.74150 0.68340 12.22432 -0.104355 -0.050275 0.059944
4.93806 5.29270 6.18987 -0.015033 0.009348 -0.026077
8.71178 6.09204 1.00750 -0.004722 0.023462 0.024808
7.19766 12.67306 7.52703 0.437751 2.197165 5.648886
1.77398 13.05396 3.15375 -0.000846 -0.004493 0.001712
2.19321 8.09301 9.11103 -0.002234 0.003200 -0.001564
12.30368 0.54365 1.58527 0.000791 -0.005468 0.000490
2.62996 6.02880 12.92544 0.000389 0.004287 0.007875
12.14735 12.90559 12.18585 0.016853 -0.011307 0.001863
4.86019 12.35332 4.72842 -0.025873 -0.000911 -0.013845
1.13250 12.83212 7.74347 -0.004738 -0.002536 0.002657
0.57038 13.31026 10.15313 -0.001963 -0.001039 -0.000295
5.09487 -0.01510 8.31758 0.066873 0.029401 0.050704
3.57998 1.35851 6.60310 0.006594 -0.005331 0.003429
5.10068 2.68095 5.10130 0.003501 -0.001939 0.004002
2.72285 3.91092 0.36041 -0.000821 -0.000709 0.000239
2.08404 2.35968 13.47442 0.000405 -0.002372 -0.000711
6.07944 0.75522 13.53267 -0.001092 0.004990 -0.007086
6.72918 2.34649 0.41405 0.000328 0.000769 -0.002367
4.25784 7.90367 3.65190 -0.001725 -0.001274 0.000073
5.64719 6.50148 2.12867 -0.001854 -0.003524 -0.001006
2.95976 3.18537 2.70970 0.000207 0.000781 -0.001377
1.52270 4.62496 4.17014 0.000454 -0.000205 0.001104
2.15269 6.97584 4.62705 -0.000009 -0.002711 0.001334
8.25551 0.28734 1.98320 0.006231 0.001026 -0.007207
8.13926 3.56649 8.27408 -0.018704 -0.033868 0.014719
9.46187 1.85509 12.23692 -0.012956 0.000322 -0.016450
10.34901 2.45671 14.52929 -0.000540 -0.000389 -0.001348
7.16085 5.52639 12.13056 -0.001662 -0.006305 -0.001408
5.49570 3.96558 11.66608 -0.001892 -0.004688 -0.001879
3.72219 5.00149 10.21158 0.003062 -0.003681 -0.001719
8.63381 6.16078 5.57990 -0.003999 -0.006052 0.000318
9.02101 5.04087 3.42646 -0.000379 -0.000947 0.001123
7.84003 8.63836 1.35011 -0.000066 -0.003565 -0.000427
7.37174 9.73422 3.54705 -0.003661 -0.010383 -0.021193
8.43259 9.19370 10.27763 0.001629 -0.006000 0.001690
6.89787 8.73831 8.36307 -0.004774 -0.015346 0.004026
10.25872 8.80031 5.66577 0.002932 -0.006373 -0.002734
11.78514 9.23388 7.56028 -0.000960 -0.003051 -0.000083
10.88532 9.43616 9.88795 -0.002513 -0.002736 -0.000315
4.64877 5.64588 5.27345 0.001860 -0.007167 0.009410
10.62636 0.37756 8.29535 -0.085527 -0.077341 0.012156
14.03329 2.32655 5.98311 0.000305 -0.000878 0.001470
1.03854 2.28638 4.60646 -0.001069 -0.001263 0.001491
13.56774 12.70820 5.68768 0.002785 -0.003937 0.002031
11.81855 13.55399 4.38142 -0.008052 -0.013490 -0.003678
9.72032 12.24179 4.16304 -0.001440 0.027065 -0.024885
3.67200 12.46162 14.08477 -0.004214 0.001523 -0.000146
2.33415 13.77784 0.65058 -0.000297 -0.001175 -0.002298
2.85322 10.63172 3.55751 -0.003513 -0.003599 0.000340
4.26262 9.36874 1.91797 -0.002397 -0.004479 -0.000181
6.28170 10.58305 10.32209 -0.004623 -0.013212 0.004248
5.09212 9.31040 12.09925 0.000374 -0.001166 -0.003152
6.37062 12.33586 -0.01487 0.003557 0.002465 -0.005093
7.49950 13.51455 13.22862 -0.006849 -0.002525 -0.011913
7.42767 12.74449 10.88105 0.100393 0.203201 -0.139915
6.32610 12.35425 7.93937 -0.229247 0.040422 -0.125604
14.09941 10.70405 9.93707 0.001286 -0.000158 0.001374
9.69430 10.17071 0.99738 0.000172 -0.002913 -0.001813
8.95790 12.53447 1.28500 0.001294 0.000074 -0.002481
13.86131 11.40731 0.81621 -0.000656 -0.001724 -0.000379
1.23233 11.21786 13.75728 -0.001969 -0.000729 -0.001468
2.95460 9.54994 13.00470 -0.003219 -0.003307 0.000146
11.79829 3.87515 4.71360 -0.001278 -0.001987 0.001417
11.02209 1.81923 3.56058 -0.002608 0.000769 -0.000008
14.34810 2.09183 0.82552 -0.001032 -0.000584 -0.000656
0.07040 4.21031 2.08127 0.000039 -0.001389 -0.000378
14.21254 9.42091 5.59919 0.000465 -0.001809 0.000719
-0.01132 7.12463 5.66532 -0.000930 -0.001530 0.000549
11.86196 6.01477 2.82423 -0.001100 -0.002083 -0.000896
11.04183 8.34732 2.87706 0.000643 -0.001606 -0.001816
12.21940 10.07763 4.23454 0.001278 0.000582 -0.001845
2.50486 7.36566 8.43984 0.004564 -0.016438 -0.006812
13.63405 6.19054 11.63898 -0.000554 -0.003186 0.000308
9.47047 7.96753 13.18466 -0.000090 -0.003739 0.001016
8.77757 10.32005 12.69877 0.002122 -0.003360 0.003071
13.63994 9.08419 12.96413 -0.000413 -0.001904 0.000971
13.09780 7.43104 0.72829 -0.000071 -0.001953 -0.000646
0.51208 7.18301 1.32213 -0.000110 -0.001915 0.000553
11.71525 2.00915 9.73547 -0.015235 -0.010058 0.006176
11.07275 14.34952 10.27307 -0.028190 0.022651 -0.004723
14.00163 14.44519 13.44824 0.001895 0.000406 -0.000048
14.59555 2.11545 12.93824 0.000896 -0.002976 0.000855
13.84873 5.21437 6.85150 0.000610 -0.001620 0.000519
14.77693 3.91491 8.78749 0.000385 -0.001546 0.000686
11.14427 4.59156 10.98905 -0.002489 -0.005169 -0.002586
10.22398 5.91877 9.07192 -0.003737 -0.008025 0.001081
11.57888 6.21367 7.00378 0.000042 -0.003946 -0.001655
3.57138 6.03858 12.54076 0.001635 -0.007677 -0.001129
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
BORN EFFECTIVE CHARGE FOR ION 14 DIRECTION 2 : 0.132 -0.676 -0.461
rigid augmentation : -0.000 -0.626 0.000
ionic contribution : -0.000 6.000 0.000
Berry contribution : 0.132 -6.050 -0.461
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 42/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 45( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788728E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788809E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12248371
-V(xc)+E(xc) XCENC = 0.14054312
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.30837510
---------------------------------------------------
free energy TOTEN = -0.29031569 eV
energy without entropy = -0.29031569
----------------------------------------- Iteration 45( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788728E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788809E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19238E+01 rms(broyden)= 0.19032E+01
rms(prec ) = 0.20519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12248371
-V(xc)+E(xc) XCENC = 0.14054312
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.24647292
---------------------------------------------------
free energy TOTEN = -0.22841351 eV
energy without entropy = -0.22841351
----------------------------------------- Iteration 45( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483191; 870.000000 electrons
Band energy:-0.788747E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483240; 870.000000 electrons
Band energy:-0.788791E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.91186E+00 rms(broyden)= 0.90916E+00
rms(prec ) = 0.97722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
1.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13094041
-V(xc)+E(xc) XCENC = 0.15018348
PAW double counting = 0.03015093 -0.03017281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23863856
---------------------------------------------------
free energy TOTEN = -0.21941737 eV
energy without entropy = -0.21941737
----------------------------------------- Iteration 45( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483155; 870.000000 electrons
Band energy:-0.788752E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483276; 870.000000 electrons
Band energy:-0.788786E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.49033E+00 rms(broyden)= 0.48998E+00
rms(prec ) = 0.51375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
0.7751 2.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13840034
-V(xc)+E(xc) XCENC = 0.15725940
PAW double counting = 0.09538303 -0.09541731
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23214225
---------------------------------------------------
free energy TOTEN = -0.21331747 eV
energy without entropy = -0.21331747
----------------------------------------- Iteration 45( 5) ---------------------------------------
BZINTS: Fermi energy: -0.483127; 870.000000 electrons
Band energy:-0.788755E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483304; 870.000000 electrons
Band energy:-0.788783E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.13728E+00 rms(broyden)= 0.13713E+00
rms(prec ) = 0.14913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.3712 1.3590 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14159783
-V(xc)+E(xc) XCENC = 0.16125428
PAW double counting = 0.17004039 -0.17009535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22967590
---------------------------------------------------
free energy TOTEN = -0.21007440 eV
energy without entropy = -0.21007440
----------------------------------------- Iteration 45( 6) ---------------------------------------
BZINTS: Fermi energy: -0.483112; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483319; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.40071E-01 rms(broyden)= 0.40010E-01
rms(prec ) = 0.48711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
2.4051 1.5909 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14136501
-V(xc)+E(xc) XCENC = 0.16121557
PAW double counting = 0.19925637 -0.19931856
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22989631
---------------------------------------------------
free energy TOTEN = -0.21010794 eV
energy without entropy = -0.21010794
----------------------------------------- Iteration 45( 7) ---------------------------------------
BZINTS: Fermi energy: -0.483096; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483335; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.17661E-01 rms(broyden)= 0.17639E-01
rms(prec ) = 0.23769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.5259 2.0199 1.3259 0.7997 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14123464
-V(xc)+E(xc) XCENC = 0.16098513
PAW double counting = 0.20307927 -0.20314175
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.22997675
---------------------------------------------------
free energy TOTEN = -0.21028874 eV
energy without entropy = -0.21028874
----------------------------------------- Iteration 45( 8) ---------------------------------------
BZINTS: Fermi energy: -0.483094; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483337; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.88730E-02 rms(broyden)= 0.88606E-02
rms(prec ) = 0.12704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.5395 2.1199 1.4727 1.0389 0.7948 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14116635
-V(xc)+E(xc) XCENC = 0.16085184
PAW double counting = 0.20533204 -0.20539496
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23001875
---------------------------------------------------
free energy TOTEN = -0.21039617 eV
energy without entropy = -0.21039617
----------------------------------------- Iteration 45( 9) ---------------------------------------
BZINTS: Fermi energy: -0.483073; 870.000000 electrons
Band energy:-0.788754E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483359; 870.000000 electrons
Band energy:-0.788784E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.48556E-02 rms(broyden)= 0.48433E-02
rms(prec ) = 0.80197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.5746 2.3227 1.6106 1.2303 0.7995 0.7995 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.14116998
-V(xc)+E(xc) XCENC = 0.16085204
PAW double counting = 0.20532476 -0.20538781
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23001586
---------------------------------------------------
free energy TOTEN = -0.21039686 eV
energy without entropy = -0.21039686
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 0.0344 0.00000
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258 0.0758 0.00000
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289 0.3384 0.00000
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292 0.0399 0.00000
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295 0.0832 0.00000
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297 0.1045 0.00000
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300 0.0242 0.00000
301 0.0548 0.00000
302 0.0648 0.00000
303 0.0715 0.00000
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305 0.0300 0.00000
306 0.0504 0.00000
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308 0.0673 0.00000
309 0.0245 0.00000
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312 0.1165 0.00000
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448 0.0264 0.00000
449 -0.5796 0.00000
450 -0.2143 0.00000
451 0.0176 0.00000
452 0.0473 0.00000
453 0.0484 0.00000
454 -0.0997 0.00000
455 0.0552 0.00000
456 -0.0096 0.00000
457 0.0422 0.00000
458 0.0420 0.00000
459 0.0022 0.00000
460 -0.0019 0.00000
461 0.0653 0.00000
462 0.0128 0.00000
463 0.0193 0.00000
464 -0.0319 0.00000
465 0.0643 0.00000
466 -0.0001 0.00000
467 0.0028 0.00000
468 0.0099 0.00000
469 -0.0283 0.00000
470 -0.0200 0.00000
471 0.0346 0.00000
472 -0.0052 0.00000
473 0.0149 0.00000
474 -0.0835 0.00000
475 -0.0468 0.00000
476 0.0158 0.00000
477 0.0349 0.00000
478 -0.2899 0.00000
479 -0.0330 0.00000
480 0.0243 0.00000
481 -0.0372 0.00000
482 0.0007 0.00000
483 -0.0328 0.00000
484 -0.0499 0.00000
485 -0.0232 0.00000
486 -0.0719 0.00000
487 -0.4831 0.00000
488 -0.0312 0.00000
489 -0.0051 0.00000
490 -0.0517 0.00000
491 0.0555 0.00000
492 -0.1041 0.00000
493 -0.0111 0.00000
494 0.0087 0.00000
495 -0.0321 0.00000
496 -0.3202 0.00000
497 -0.0187 0.00000
498 -0.1123 0.00000
499 -0.3541 0.00000
500 -0.0085 0.00000
501 -0.0235 0.00000
502 -0.2465 0.00000
503 -0.2405 0.00000
504 -0.3298 0.00000
505 -0.0397 0.00000
506 0.0016 0.00000
507 0.0030 0.00000
508 -0.3406 0.00000
509 -0.1309 0.00000
510 -0.0158 0.00000
511 -0.0329 0.00000
512 -0.0348 0.00000
513 -0.0303 0.00000
514 -0.0120 0.00000
515 -0.0523 0.00000
516 -0.0368 0.00000
517 0.0142 0.00000
518 -0.0141 0.00000
519 -0.0025 0.00000
520 -0.0220 0.00000
521 0.0112 0.00000
522 -0.0320 0.00000
523 -0.0030 0.00000
524 -0.0083 0.00000
525 0.0142 0.00000
526 -0.0145 0.00000
527 0.0172 0.00000
528 -0.0193 0.00000
529 -0.0055 0.00000
530 -0.0038 0.00000
531 0.0248 0.00000
532 0.0184 0.00000
533 -0.0161 0.00000
534 0.0132 0.00000
535 0.0131 0.00000
536 0.0070 0.00000
537 -0.0061 0.00000
538 -0.0234 0.00000
539 0.0115 0.00000
540 -0.0243 0.00000
541 0.0094 0.00000
542 0.0323 0.00000
543 -0.0801 0.00000
544 -0.0229 0.00000
545 -0.0016 0.00000
546 -0.0079 0.00000
547 -0.0113 0.00000
548 0.0065 0.00000
549 0.0149 0.00000
550 0.0115 0.00000
551 0.0044 0.00000
552 0.0148 0.00000
553 0.0092 0.00000
554 -0.0206 0.00000
555 -0.0771 0.00000
556 0.0006 0.00000
557 -0.0141 0.00000
558 0.0101 0.00000
559 -0.0229 0.00000
560 -0.0357 0.00000
561 -0.0088 0.00000
562 -0.0329 0.00000
563 -0.0070 0.00000
564 0.0258 0.00000
565 -0.0143 0.00000
566 0.0155 0.00000
567 -0.0076 0.00000
568 0.0049 0.00000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
INTERNAL STRAIN TENSOR FOR ION 14 DIRECTION 3 (eV/Angst):
-----------------------------------------------------------------------------
-6.80662 3.24713 9.92639
3.24760-20.66338-36.06067
9.92632-36.06039-63.51667
POSITION FORCE-CONSTANT FOR ION 14 DIRECTION 3 (eV/Angst/Angst)
-----------------------------------------------------------------------------------
7.36892 2.52756 3.07236 -0.018515 -0.051190 0.014506
6.91212 12.64202 2.47850 0.010370 -0.017102 0.058374
3.30114 13.37095 6.54526 0.047678 -0.023300 -0.104298
1.58211 14.48371 12.77615 -0.035528 -0.014285 0.012444
5.66537 1.17627 10.96933 -0.209503 0.027164 0.040317
5.21834 4.06796 1.48534 -0.004175 0.036744 0.035881
3.10052 6.07421 7.38022 -0.159018 0.084193 -0.012898
7.00621 4.35706 5.61532 0.186072 -0.068276 -0.197736
7.95648 3.23705 10.79214 -0.018690 0.049670 0.005109
10.46410 4.64492 1.65089 0.012632 0.002994 0.026125
7.14046 7.15171 14.59836 0.008233 -0.004160 0.018480
7.56563 8.55524 5.89892 -0.042173 0.057405 -0.001529
7.08709 11.41785 5.56091 0.009321 0.344585 0.759046
7.87589 14.15857 9.20561 9.686504 -29.030453 -57.004801
12.55273 0.37948 6.64386 -0.328252 -0.144058 0.066141
2.68650 0.52679 2.77040 -0.019793 -0.005723 0.024977
0.46815 11.32224 4.06449 -0.008739 0.010941 0.009847
4.82497 10.05974 14.58369 -0.093882 -0.026570 0.168899
3.88877 7.78641 10.68470 -0.021894 0.002061 -0.014698
0.24402 8.81852 8.03446 -0.013503 0.000003 -0.023682
12.14378 9.39982 0.59570 -0.006387 0.014379 0.021553
9.96516 0.75406 1.54958 -0.031538 0.027588 0.022659
14.38940 14.31921 1.27489 0.012197 0.003290 0.011415
14.08625 5.15619 4.15751 -0.002938 0.013843 0.005563
3.26092 6.85370 0.04397 0.001174 0.001718 0.010496
1.46944 5.54052 10.95839 -0.002779 0.002521 -0.003946
11.87646 7.09844 13.40931 0.012265 -0.021461 0.009107
9.80663 13.22778 12.20053 0.211423 -0.159825 0.109990
14.26176 12.03870 12.26813 -0.017530 -0.006702 0.000252
13.56389 3.49200 11.05340 0.001745 0.029580 -0.017365
6.94073 1.39539 3.23779 0.004267 0.048833 -0.017676
6.69807 13.76927 2.91821 0.004993 0.070587 -0.043745
5.73006 14.19730 3.98090 0.013107 0.011361 -0.010521
4.89931 13.43949 4.79360 0.015059 0.014431 0.009926
4.14177 14.13787 5.74256 -0.063715 -0.013499 0.049847
3.08834 13.71051 7.86363 -0.032373 0.042947 0.142577
1.84945 13.32218 8.40267 0.001863 0.001191 -0.015042
1.54259 13.57888 9.74126 -0.004157 -0.002154 0.003476
2.49606 14.22376 10.52246 0.016817 0.000566 -0.028367
2.52949 -0.01532 12.00083 0.070524 0.039607 0.036876
4.56728 0.65488 11.07201 0.257586 0.080258 -0.060897
3.72340 14.60059 9.97406 -0.005833 -0.001726 0.005922
4.05908 14.35418 8.65308 -0.013094 -0.029535 -0.047759
4.22965 0.85440 5.88760 0.004527 0.013952 -0.013155
5.07414 1.59449 5.05825 -0.010888 -0.004438 0.003600
5.88016 0.90440 4.16291 -0.004556 0.001197 0.002037
4.04391 1.46060 13.38077 -0.006746 -0.011534 -0.015656
3.08155 2.32560 13.91170 0.000121 -0.004299 -0.001986
3.39216 3.15733 14.98597 0.005314 0.004505 0.008293
5.32635 1.42589 13.94171 0.010014 -0.012909 -0.011153
5.73010 2.34468 -0.02139 -0.014264 0.007496 0.006706
4.76818 3.21885 0.50108 -0.010819 -0.028746 -0.031387
4.36192 4.78614 2.30430 0.017320 -0.017029 -0.018523
4.74635 6.09826 2.58849 -0.002743 0.005559 0.005210
3.95336 6.87997 3.42936 -0.001590 -0.005951 -0.001043
3.22089 4.22932 2.89355 -0.004770 0.003704 0.005827
2.42816 5.03247 3.72017 0.001817 0.001157 -0.001065
2.77735 6.36095 3.98043 -0.003938 0.003010 0.001393
4.18722 5.48975 7.34636 0.043990 -0.034898 0.047732
6.16769 4.66812 6.44669 -0.043230 0.009831 0.086545
6.18888 4.44474 7.91424 0.012824 -0.003252 -0.002257
7.18922 3.89859 8.69198 0.002806 0.002054 -0.019187
6.93271 3.79430 10.06494 0.046613 -0.042758 0.045045
8.27940 3.64007 12.06486 -0.023122 -0.016514 -0.044825
9.16911 2.78014 12.73449 0.025647 -0.029471 0.003226
9.65997 3.11174 13.99701 -0.007000 0.001192 -0.015536
9.20100 4.28941 14.57782 0.001070 0.014931 0.025750
9.59567 4.97547 0.85859 -0.011082 -0.020818 -0.044293
7.91384 6.23031 14.83245 -0.022228 0.002623 -0.049027
8.29243 5.11441 13.92044 -0.006279 0.010898 0.006452
7.83424 4.84145 12.64225 -0.004323 0.006188 0.007330
5.68755 4.15554 10.61083 -0.009427 0.002403 -0.005861
4.69421 4.71898 9.80326 0.000160 -0.001264 0.005558
4.97468 4.88772 8.45116 -0.022338 0.009040 -0.015597
8.50706 6.78048 2.23805 -0.000643 -0.012717 -0.025847
8.71780 6.08333 3.43724 -0.002603 0.007989 0.003659
8.48207 6.70954 4.65263 -0.003920 0.003442 0.010579
8.03896 8.10350 2.27579 -0.001980 0.007785 -0.013495
7.76342 8.71700 3.50377 0.011377 -0.019703 0.020946
7.98211 8.00951 4.68533 0.013974 -0.033368 -0.060365
8.48382 8.75262 6.90546 0.041768 -0.007815 0.044445
7.97079 8.86115 8.20508 -0.009127 0.020280 -0.008141
8.83820 9.11272 9.26833 0.013107 0.002848 0.027371
9.85753 8.89302 6.67462 -0.003623 0.010318 -0.021176
10.71366 9.14193 7.75034 0.003732 0.004073 0.014020
10.21227 9.25451 9.04918 -0.009874 -0.012649 -0.005507
7.67737 12.20295 6.28514 1.024293 -0.032187 -1.735992
8.06017 13.58301 8.14076 -9.199137 22.515123 49.773321
9.22149 13.69194 7.21567 -2.347607 1.888036 3.421376
10.38020 14.42573 7.36775 0.408869 0.283632 0.092111
11.34088 14.32653 6.35053 0.212167 0.088637 0.085703
13.70055 0.20899 5.88957 0.159695 -0.004818 -0.122732
14.41266 1.38070 5.59799 -0.046415 -0.003596 0.018759
0.50689 1.37485 4.87741 0.009268 -0.009790 -0.011752
0.89014 0.13834 4.37228 -0.041313 0.011516 0.029060
1.85046 14.46794 3.30568 0.040084 -0.034768 -0.046440
0.77016 12.50477 3.97863 0.024579 -0.016402 -0.032613
0.15316 13.65735 4.68623 0.005246 0.004534 -0.005018
14.07981 13.63040 5.41563 -0.033384 0.027231 0.012893
11.08902 13.57298 5.18823 -0.005582 -0.012482 -0.065419
9.90671 12.83559 5.05902 0.027711 0.030547 0.156000
8.98540 12.88315 6.09810 -0.735765 -0.395095 -0.067198
2.53959 12.30345 2.22215 0.009664 -0.012574 -0.014134
2.76837 12.82412 0.94389 0.004840 -0.005041 -0.011249
3.56150 12.12014 0.04317 -0.018922 0.026668 0.003828
3.06214 11.05144 2.57489 0.003705 -0.003571 0.001376
3.84682 10.34344 1.66831 -0.012504 -0.000035 0.020805
4.12117 10.89201 0.41539 0.060456 -0.061889 -0.099319
5.56852 10.75286 13.63444 0.073191 0.061626 -0.110488
5.59821 10.24674 12.33514 -0.060935 -0.038885 0.011722
6.27419 10.96686 11.34448 -0.005030 0.040464 0.150666
6.27762 11.90970 13.97679 -0.023249 -0.010508 0.045678
6.94292 12.61267 12.97587 -0.065464 -0.111167 0.005780
6.92543 12.16247 11.65160 0.088140 -0.109489 0.095743
2.82875 8.29661 10.33235 0.027844 -0.003204 0.032801
1.00545 8.81435 8.99186 0.020162 -0.002612 0.027641
0.87473 9.57527 10.27686 0.002527 -0.003431 -0.002786
-0.09717 10.47686 10.67909 0.000098 0.002547 0.001572
0.08321 11.03714 11.94725 0.002739 -0.002778 0.005559
11.81085 10.60756 0.81083 0.007661 -0.032281 -0.007604
10.42125 10.98336 0.99240 -0.005602 0.011672 0.020062
10.01553 12.29487 1.14956 -0.002968 -0.015636 0.003849
11.00547 13.29140 1.18374 -0.007524 0.068833 0.023846
10.96967 0.03771 1.47311 0.001990 -0.083998 -0.029926
13.17063 14.19057 1.27849 -0.013303 -0.006936 -0.015880
12.37050 12.95575 1.07228 0.005031 -0.001345 0.003054
12.80289 11.66590 0.87605 -0.002470 0.008358 0.004821
1.14977 10.72694 12.78773 -0.002740 -0.002253 -0.006151
2.11444 9.80681 12.35906 0.004882 -0.001496 0.005855
1.96471 9.25383 11.09174 -0.003118 0.000390 -0.000370
12.65326 1.80622 2.13596 -0.003484 -0.018818 -0.010924
11.92242 2.32507 3.21704 0.013415 0.000337 -0.000501
12.35149 3.48152 3.86024 -0.000992 0.004289 0.006537
13.78462 2.48652 1.66817 0.000174 0.000965 0.000549
14.21258 3.64397 2.31597 -0.000457 0.000530 0.003247
13.51432 4.12208 3.42627 -0.000524 0.000275 -0.005348
13.50946 6.42405 4.17306 0.002593 -0.001194 -0.001695
14.15713 7.37183 4.97322 0.002427 0.001674 -0.000173
13.68610 8.68316 4.99563 0.002919 0.001151 0.001482
12.37927 6.76056 3.42820 -0.002119 0.002901 0.002321
11.91624 8.07973 3.46959 -0.006111 -0.001057 -0.001962
12.57043 9.04474 4.23638 0.002576 -0.015744 0.003280
2.34538 6.46776 14.23056 0.001227 -0.002003 -0.009716
1.48648 5.87785 12.13822 0.005458 -0.000380 0.002347
0.34626 6.23312 13.03324 -0.002838 0.000946 0.001199
14.03503 6.35318 12.63878 0.002788 0.000468 0.003067
13.22458 6.80352 13.68480 -0.014990 0.003892 -0.003220
11.58158 8.39329 13.09957 -0.010430 0.020010 -0.019974
10.22089 8.73474 12.99915 0.034296 -0.012510 0.006697
9.83325 10.04746 12.72480 -0.000751 0.039109 -0.012662
10.82037 11.00515 12.49955 0.022696 -0.101926 0.017481
10.72419 12.44145 12.28699 -0.292536 0.219369 -0.041010
12.95419 11.85347 12.33929 -0.034379 0.091535 -0.029599
12.18712 10.64325 12.56205 -0.049963 -0.025391 0.001013
12.59181 9.35428 12.87324 -0.000291 -0.009366 -0.011061
13.78425 7.08179 -0.03977 0.003890 -0.001672 0.002094
0.11272 6.97309 0.32893 -0.002677 -0.000085 -0.001908
0.85837 6.52483 14.30418 0.001062 0.000319 0.000336
12.49985 14.25050 11.88808 0.009032 0.016042 -0.005167
11.90637 0.20260 10.89610 -0.018515 -0.036230 -0.032310
12.21772 1.51578 10.56583 0.021738 -0.003944 0.013570
13.54070 0.25004 12.69649 0.001945 -0.004667 0.006925
13.84027 1.56722 12.37613 0.001055 0.002396 0.004163
13.18604 2.20295 11.31038 -0.014576 -0.023086 0.001155
12.99325 4.16509 9.96157 0.004144 -0.012480 0.022469
13.76992 4.33156 8.81709 0.000406 0.000898 -0.004605
13.24817 5.06478 7.74887 0.000950 -0.000129 -0.002339
11.71902 4.72503 10.07098 -0.002152 0.002900 -0.000498
11.21029 5.45849 8.99476 0.001475 -0.000602 0.001752
11.97062 5.62471 7.83358 -0.000959 -0.000602 0.000307
7.40491 0.25079 2.56876 -0.011935 -0.040213 0.019653
3.74150 0.68340 12.22432 -0.101287 -0.048249 0.046995
4.93806 5.29270 6.18987 -0.003027 0.005922 -0.031210
8.71178 6.09204 1.00750 0.008597 0.018871 0.042424
7.19766 12.67306 7.52703 1.593112 4.636906 4.306025
1.77398 13.05396 3.15375 -0.022968 0.021856 0.026204
2.19321 8.09301 9.11103 -0.015587 0.004847 -0.025017
12.30368 0.54365 1.58527 0.024075 0.022119 0.001074
2.62996 6.02880 12.92544 -0.004479 0.003366 0.002799
12.14735 12.90559 12.18585 0.121435 -0.028849 -0.002061
4.86019 12.35332 4.72842 -0.038982 -0.002315 -0.021592
1.13250 12.83212 7.74347 -0.001562 -0.004082 0.004108
0.57038 13.31026 10.15313 -0.000752 -0.001872 0.001165
5.09487 -0.01510 8.31758 0.044736 0.016631 0.053282
3.57998 1.35851 6.60310 0.005426 -0.005065 0.004807
5.10068 2.68095 5.10130 0.001723 0.002873 0.001318
2.72285 3.91092 0.36041 -0.001250 0.001700 -0.002090
2.08404 2.35968 13.47442 -0.000668 -0.000520 -0.000633
6.07944 0.75522 13.53267 0.001479 -0.005633 -0.010503
6.72918 2.34649 0.41405 0.000646 0.001178 -0.007269
4.25784 7.90367 3.65190 -0.003812 -0.000207 -0.003213
5.64719 6.50148 2.12867 -0.004102 -0.001682 -0.003331
2.95976 3.18537 2.70970 0.000216 0.004271 -0.004696
1.52270 4.62496 4.17014 -0.000337 0.002632 0.000134
2.15269 6.97584 4.62705 -0.000296 -0.001254 0.000055
8.25551 0.28734 1.98320 0.015600 0.004357 -0.029919
8.13926 3.56649 8.27408 -0.010583 -0.011967 0.011984
9.46187 1.85509 12.23692 -0.021798 -0.012126 -0.017999
10.34901 2.45671 14.52929 -0.001831 -0.001076 -0.004561
7.16085 5.52639 12.13056 -0.001963 0.000316 0.000942
5.49570 3.96558 11.66608 0.000024 -0.003623 -0.002685
3.72219 5.00149 10.21158 0.001041 -0.000779 -0.000950
8.63381 6.16078 5.57990 -0.003952 -0.002502 0.000507
9.02101 5.04087 3.42646 0.000226 0.001402 -0.001440
7.84003 8.63836 1.35011 -0.001882 -0.000617 -0.004518
7.37174 9.73422 3.54705 -0.006600 -0.018034 -0.032714
8.43259 9.19370 10.27763 -0.004493 0.011890 -0.006023
6.89787 8.73831 8.36307 -0.005628 -0.013010 0.011728
10.25872 8.80031 5.66577 0.004219 -0.011569 -0.005484
11.78514 9.23388 7.56028 0.002506 -0.005150 -0.000481
10.88532 9.43616 9.88795 -0.006400 0.002568 -0.000826
4.64877 5.64588 5.27345 -0.000221 -0.003230 0.004057
10.62636 0.37756 8.29535 -0.103383 -0.060391 -0.051032
14.03329 2.32655 5.98311 0.002478 0.005183 0.000221
1.03854 2.28638 4.60646 -0.002732 0.001526 0.001339
13.56774 12.70820 5.68768 0.013305 -0.017025 0.002728
11.81855 13.55399 4.38142 -0.012758 -0.000042 -0.010571
9.72032 12.24179 4.16304 -0.024646 -0.021627 0.030796
3.67200 12.46162 14.08477 0.008633 -0.005166 0.002016
2.33415 13.77784 0.65058 -0.001316 -0.001212 -0.004801
2.85322 10.63172 3.55751 -0.004904 -0.003782 0.000300
4.26262 9.36874 1.91797 -0.002894 -0.001745 -0.004790
6.28170 10.58305 10.32209 0.003573 -0.009754 -0.009718
5.09212 9.31040 12.09925 -0.008540 -0.004235 0.019596
6.37062 12.33586 -0.01487 -0.012828 -0.009801 0.002451
7.49950 13.51455 13.22862 0.006479 0.010035 -0.016143
7.42767 12.74449 10.88105 -0.030906 0.071641 -0.105588
6.32610 12.35425 7.93937 0.018641 0.050624 0.248090
14.09941 10.70405 9.93707 0.000662 0.000096 0.003686
9.69430 10.17071 0.99738 -0.001422 0.000281 -0.009392
8.95790 12.53447 1.28500 -0.000008 -0.000221 -0.019021
13.86131 11.40731 0.81621 0.000084 -0.000854 -0.002802
1.23233 11.21786 13.75728 0.000026 0.000254 -0.001805
2.95460 9.54994 13.00470 0.007467 0.002851 -0.003312
11.79829 3.87515 4.71360 -0.000654 0.004492 -0.000332
11.02209 1.81923 3.56058 -0.007848 0.006435 -0.010227
14.34810 2.09183 0.82552 -0.003146 0.000420 -0.001519
0.07040 4.21031 2.08127 -0.000806 0.001205 -0.001626
14.21254 9.42091 5.59919 0.001925 -0.003812 0.001445
-0.01132 7.12463 5.66532 -0.001772 0.001403 0.000259
11.86196 6.01477 2.82423 -0.001630 0.000676 -0.003160
11.04183 8.34732 2.87706 0.003202 -0.000655 -0.004874
12.21940 10.07763 4.23454 0.003555 -0.000098 -0.007224
2.50486 7.36566 8.43984 -0.002212 -0.002228 0.004369
13.63405 6.19054 11.63898 -0.000410 0.000231 0.001838
9.47047 7.96753 13.18466 -0.002227 -0.000661 -0.000477
8.77757 10.32005 12.69877 -0.010949 0.015569 -0.007052
13.63994 9.08419 12.96413 -0.000444 0.000346 0.001256
13.09780 7.43104 0.72829 -0.001535 0.002101 -0.004042
0.51208 7.18301 1.32213 0.000986 0.000335 -0.000834
11.71525 2.00915 9.73547 -0.012133 0.001923 0.010976
11.07275 14.34952 10.27307 -0.086290 0.005012 0.021704
14.00163 14.44519 13.44824 0.001835 0.001844 0.000105
14.59555 2.11545 12.93824 0.001082 -0.000490 -0.000759
13.84873 5.21437 6.85150 0.000908 0.001870 -0.000211
14.77693 3.91491 8.78749 0.000931 0.001336 0.002449
11.14427 4.59156 10.98905 -0.001493 -0.002654 -0.001822
10.22398 5.91877 9.07192 -0.001612 -0.004191 0.001799
11.57888 6.21367 7.00378 0.000445 -0.001103 -0.001805
3.57138 6.03858 12.54076 0.002393 -0.000475 -0.000147
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
BORN EFFECTIVE CHARGE FOR ION 14 DIRECTION 3 : 0.535 -0.367 -1.802
rigid augmentation : 0.000 0.000 -0.626
ionic contribution : 0.000 0.000 6.000
Berry contribution : 0.535 -0.367 -7.176
--------------------------------------------------------------------------------------------------------
Linear response progress:
Degree of freedom: 43/780
LATTYP: Found a triclinic cell.
ALAT = 15.0267052407
B/A-ratio = 1.4232976624
C/A-ratio = 0.9772505887
COS(alpha) = 0.0014016635
COS(beta) = 0.0095373386
COS(gamma) = 0.7111793292
Lattice vectors:
A1 = ( -0.0850808400, -0.0800407200, 15.0262512000)
A2 = ( -15.1214459200, -0.0396348300, 15.1249583600)
A3 = ( 0.0716353500, -14.6845499000, 0.0622437200)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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
----------------------------------------- Iteration 46( 1) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11569162
-V(xc)+E(xc) XCENC = 0.13126576
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25776862
---------------------------------------------------
free energy TOTEN = -0.24219448 eV
energy without entropy = -0.24219448
----------------------------------------- Iteration 46( 2) ---------------------------------------
BZINTS: Fermi energy: -0.483216; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483215; 870.000000 electrons
Band energy:-0.788769E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.15669E+01 rms(broyden)= 0.15233E+01
rms(prec ) = 0.16598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.11569162
-V(xc)+E(xc) XCENC = 0.13126576
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.25001864
---------------------------------------------------
free energy TOTEN = -0.23444450 eV
energy without entropy = -0.23444450
----------------------------------------- Iteration 46( 3) ---------------------------------------
BZINTS: Fermi energy: -0.483255; 870.000000 electrons
Band energy:-0.788768E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483176; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.84822E+00 rms(broyden)= 0.84488E+00
rms(prec ) = 0.90390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
2.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.12793549
-V(xc)+E(xc) XCENC = 0.14340165
PAW double counting = 0.01415701 -0.01415782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23882192
---------------------------------------------------
free energy TOTEN = -0.22335657 eV
energy without entropy = -0.22335657
----------------------------------------- Iteration 46( 4) ---------------------------------------
BZINTS: Fermi energy: -0.483304; 870.000000 electrons
Band energy:-0.788767E+04; BLOECHL correction: -0.000000
BZINTS: Fermi energy: -0.483128; 870.000000 electrons
Band energy:-0.788770E+04; BLOECHL correction: -0.000000
Broyden mixing:
rms(total) = 0.19219E+00 rms(broyden)= 0.19140E+00
rms(prec ) = 0.21518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
1.2624 2.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.13823743
-V(xc)+E(xc) XCENC = 0.15550326
PAW double counting = 0.06380000 -0.06380420
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -0.23037184
---------------------------------------------------
free energy TOTEN = -0.21311021 eV
energy without entropy = -0.21311021
----------------------------------------- Iteration 46( 5) ---------------------------------------