Stage_1/0.005_+e5 OUTCAR.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
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 2025.06.30 20:08:41
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 = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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: MT amorphous(poly(oxydiphenylene_pyrome
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 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.49
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50
5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40
14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40
17 0.331 0.911 0.521- 22 1.39 121 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40
19 0.478 0.002 0.566- 153 1.09 20 1.39 18 1.40
20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 126 1.40 37 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 44 1.39 40 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.40
42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.39
45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.47
46 0.936 0.967 0.488- 52 1.38 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.50
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.50
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.39
50 0.989 0.072 0.652- 51 1.39 49 1.39 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47
52 0.875 0.957 0.570- 167 1.09 46 1.38 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58
55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.42
56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40
58 0.830 0.178 0.097- 131 1.39 59 1.39 57 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.39
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.41 117 1.43
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.41
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.38 69 1.39
72 0.395 0.643 0.599- 71 1.38 73 1.40 76 1.48
73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.39 73 1.40
75 0.235 0.631 0.664- 139 1.22 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.41
83 0.111 0.271 0.747- 135 1.24 88 1.45 84 1.52
84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58
85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 1.43 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.45
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.39 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.39 97 1.48
96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48
98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.49
99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.39 110 1.39 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.40 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.40 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40
109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.40
110 0.455 0.105 0.052- 195 1.09 105 1.39 109 1.40
111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.39
112 0.252 0.630 0.136- 9 1.42 11 1.42 10 1.42
113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.40 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.40 55 1.42 54 1.48
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43
118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44
120 0.691 0.785 0.346- 97 1.40 98 1.41 99 1.42
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.22
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.23
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.22
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.39
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.03
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a base centered orthorhombic cell.
ALAT = 19.0028758280
B/A-ratio = 1.0050125316
C/A-ratio = 0.7088789787
Lattice vectors:
A1 = ( -13.4707392100, 0.0000000000, -0.0336768500)
A2 = ( 0.0336768500, 0.0000000000, 13.4707392100)
A3 = ( 0.0000000000, 13.4707392100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 2444.3960
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074235440 0.000000000 -0.000185589 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
-0.000185589 0.000000000 0.074235440 0.000000000 0.000000000 1.000000000
Length of vectors
0.074235672 0.074234976 0.074235672
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome
POSCAR = MT amorphous(poly(oxydiphenylene_pyrome
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. 21.97 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 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= -0.415E-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 = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507
Thomas-Fermi vector in A = 2.210788
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 102
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.63055387 5.99171933 11.89869123
0.32801550 6.68924431 12.46576862
0.41421102 7.96367983 11.88799911
12.80182668 8.08001677 10.88851275
1.33840845 8.90636149 12.32812866
2.15272138 8.48970007 13.37823556
2.04662158 7.20559176 0.46604923
1.13765089 6.25386329 0.01602611
2.90186569 7.17246896 1.68402576
3.01678453 9.31821452 0.75137254
3.66758588 9.06625889 3.11916010
4.60124565 10.09097951 3.26293963
4.68861447 10.80283574 4.46087292
3.83697023 10.46801243 5.50746286
2.90823791 9.42778322 5.37145367
2.82359549 8.72765583 4.18184694
4.48296940 12.27002002 7.02766602
5.87114412 12.37210182 7.06194317
6.45443013 0.03126154 7.63602816
5.64573518 1.03882380 8.16032956
4.25273870 0.94366556 8.08141046
3.67676036 13.29235093 7.51125091
7.20613929 2.06214104 9.85965341
7.32518172 3.43136826 10.43246732
6.36265546 4.24487738 9.82164931
5.67472314 3.44869783 8.77946107
6.15798359 5.57501468 10.17519480
7.03452925 6.05770359 11.14294198
8.01690900 5.25171478 11.72881981
8.18720283 3.90775866 11.41811881
8.87232262 6.10533438 12.58494116
7.22805997 7.45025069 11.62868082
9.29279506 8.56329126 12.57791938
10.26635454 8.50360498 0.08203519
11.25701969 9.47612365 0.11324948
11.25710589 10.53096497 12.67516759
10.21798806 10.63594351 11.74591306
9.23719700 9.65085584 11.69119346
12.58188527 11.97290482 0.45604478
0.45158659 12.10537836 0.80063713
0.77337361 12.50277688 2.10568079
13.21573384 12.80131783 3.02914350
11.88039838 12.77594785 2.59627581
11.55820344 12.34797384 1.32322852
12.57066885 12.31817899 5.32199276
12.62708779 13.03243692 6.60237556
0.20938040 0.48252821 6.50603458
0.68753862 0.53567135 5.08200464
0.63137299 1.17342599 7.64105065
13.33782460 0.96687632 8.82255348
12.17463404 0.20221344 8.79543524
11.80623696 12.89052591 7.70555592
11.48389348 0.30716464 10.08889260
0.07279024 1.49321528 10.20329415
11.95496593 1.47420523 12.24770174
10.60653329 1.48702709 12.64244496
10.21174403 1.93088727 0.44086549
11.18593316 2.39532172 1.33061920
12.52973492 2.36334663 0.95853040
12.93257849 1.89423743 13.17388153
9.79588428 3.38492950 3.08811149
8.84613588 4.02927187 2.28326568
7.78048435 4.71052164 2.87252584
7.65455567 4.75248057 4.25886664
8.60066695 4.09170780 5.06035186
9.66019525 3.40666629 4.48358807
5.42324504 5.37812097 5.41951639
5.15092485 6.51901256 6.36710234
6.26067231 7.37251105 6.36015548
7.20070156 6.88409640 5.33318074
6.41036359 8.45202242 7.22830405
5.34337963 8.65972923 8.08544601
4.18922216 7.87472904 8.04348534
4.06078737 6.77172942 7.19541108
3.18950190 8.49952900 8.95036652
5.14844151 9.75900890 9.06052424
3.08791490 10.78999529 10.02475601
1.72338799 10.94407037 9.74987503
1.05491888 12.11320836 10.09974013
1.75982128 13.19317207 10.64169061
3.09076117 12.99658805 11.03216728
3.74773269 11.79972055 10.75052291
1.51693566 3.64633836 10.06018726
0.11777819 3.06792529 10.20755275
12.59048138 3.59420943 9.25026095
12.98652831 4.30783800 8.17297336
0.92415623 4.53237879 7.86629020
1.88176192 4.18866816 8.76241301
11.09746408 5.87173196 7.95677461
10.88817980 6.99731082 7.04076683
11.53076598 6.71159887 5.83033642
12.31916304 5.46765087 6.02034146
11.40402301 7.53730049 4.71528878
10.64614930 8.68395729 4.92845890
10.12639398 9.01623732 6.17893885
10.20658002 8.18026143 7.28071170
9.35017894 10.26439426 6.05218327
10.11076607 9.66724811 3.94828122
8.62689499 11.69579272 4.16762565
7.82958033 11.58330410 3.02038705
7.03339360 12.65368459 2.60768709
7.03828670 0.36928550 3.35590894
7.88077063 0.49539048 4.47006998
8.67604266 12.90630985 4.87132838
5.58747476 1.72967646 1.95769840
4.39895049 2.45712614 2.05984804
3.75475581 2.86836707 0.89266730
4.31137440 2.55007465 13.10896553
5.49579098 1.81813786 13.03146191
6.13667722 1.41461594 0.71568280
12.08885423 6.88478583 10.98133352
3.40260872 8.49087055 1.84432147
6.20849648 2.14905640 8.84853148
8.43331849 7.44252320 12.38264285
13.39987051 13.01549450 4.42824147
12.30998801 1.05335402 10.93393554
6.73223540 5.63168190 4.91331886
3.79169669 9.66691417 9.49067733
12.06519687 5.03683117 7.36605662
9.32236641 10.57769415 4.68946067
3.80066023 11.09560407 6.72764114
12.20589545 4.86999458 12.14351161
12.55606673 8.98681319 10.10431587
3.10523408 6.24039740 2.44798127
3.32453962 10.49137379 0.61335040
12.28682760 11.47539364 12.67098622
7.79046580 1.04742918 10.20113929
4.81663686 3.82512888 7.98829069
9.79312822 5.74385463 13.30443108
6.51351264 8.41949691 11.41780888
10.94241958 2.76965120 2.64305053
11.96019983 11.28493706 5.07948505
1.51433079 1.27271490 4.58095087
10.37581659 13.31369706 10.33710213
2.28127407 3.71984239 11.03254147
1.26057663 1.01202821 10.84371859
4.72339328 4.42900259 5.13020343
8.19417940 7.44277093 4.89400517
2.05077787 8.09953385 9.15841157
5.96275752 10.59784032 9.40341852
6.20892187 1.44082474 3.16256286
10.54611546 5.66549130 9.03395791
13.06953643 4.90574579 5.24587755
8.79647267 10.88226312 6.95569227
10.24895411 9.68591047 2.74082419
1.37953703 9.91419680 11.92108942
1.04327683 5.26728669 0.46912526
5.23491666 10.36221028 2.42450804
5.39609697 11.62480475 4.55783457
2.23225941 9.21017663 6.19536589
2.08328167 7.93630123 4.06415567
6.51369984 11.56629998 6.71728974
7.53849014 0.08813527 7.72499616
3.62990014 1.72597039 8.50555031
2.59940299 13.14921476 7.50139921
5.39377710 6.19316952 9.70256235
8.96750708 3.29966148 11.88005256
10.29092402 7.69382940 0.80333973
12.03471795 9.43124655 0.87818065
10.17174058 11.48546706 11.06719851
8.43184732 9.74075861 10.95920825
1.24694446 11.84665867 0.10582828
1.81629308 12.53621718 2.42722618
11.08454761 13.06754988 3.27728786
10.51783537 12.27780126 1.00369851
1.49478342 1.83591870 7.61223812
10.94339626 12.22248340 7.73460629
9.83825692 1.11517016 11.96344577
9.16508170 1.89177835 0.73490956
13.29016061 2.68214568 1.67660046
0.51868736 1.85705873 12.88713039
8.97437180 4.06759882 1.20561044
7.06179260 5.24572367 2.24636439
8.51385861 4.13961191 6.14783554
10.41053123 2.90202533 5.09791263
7.28426330 9.10298107 7.23869741
3.16601579 6.15359519 7.17525130
1.14744760 10.14304593 9.29080443
13.45604982 12.13555349 9.97058159
3.62047617 0.32800199 11.54909516
4.78827443 11.68149865 11.04500992
13.25729312 3.36674185 11.24964188
11.53397894 3.42694339 9.45052372
1.19622680 5.01049116 6.92613834
2.93402101 4.40481210 8.58684184
11.83719098 7.28842643 3.74844560
9.75765952 8.42552615 8.24100163
7.80789934 10.64479312 2.46696911
6.37565685 12.53900751 1.74396716
7.86720419 1.43119087 5.02419457
9.30910887 13.00111556 5.75424091
4.01236893 2.70374332 3.04766686
2.83451175 3.44900483 0.96717219
5.91208408 1.54118916 12.06465278
7.07300056 0.86388336 0.64091973
11.30268712 6.63278602 10.37024798
3.79117367 2.87672431 12.20826253
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44251
maximum and minimum number of plane-waves per node : 44251 44251
maximum number of plane-waves: 44251
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 226645. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25714. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2569
Maximum index for augmentation-charges 455 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3932604E+04 (-0.2897424E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -20330.11398711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.22504807
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03060075
eigenvalues EBANDS = -2530.05027724
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3932.60396109 eV
energy without entropy = 3932.57336034 energy(sigma->0) = 3932.59376084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4983082E+04 (-0.4787756E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -20330.11398711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.22504807
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03083962
eigenvalues EBANDS = -7513.13227581
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1050.47779860 eV
energy without entropy = -1050.50863822 energy(sigma->0) = -1050.48807847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4757907E+03 (-0.4706051E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -20330.11398711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.22504807
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06327554
eigenvalues EBANDS = -7988.95538711
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.26847398 eV
energy without entropy = -1526.33174953 energy(sigma->0) = -1526.28956583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1228121E+02 (-0.1222193E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -20330.11398711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.22504807
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06366333
eigenvalues EBANDS = -8001.23698351
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.54968260 eV
energy without entropy = -1538.61334593 energy(sigma->0) = -1538.57090371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3918324E+00 (-0.3912786E+00)
number of electron 692.0000045 magnetization
augmentation part 33.0491743 magnetization
Broyden mixing:
rms(total) = 0.62690E+01 rms(broyden)= 0.62619E+01
rms(prec ) = 0.72518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -20330.11398711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.22504807
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06367179
eigenvalues EBANDS = -8001.62882441
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.94151504 eV
energy without entropy = -1539.00518682 energy(sigma->0) = -1538.96273897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9061891E+02 (-0.1733426E+02)
number of electron 692.0000050 magnetization
augmentation part 29.8506687 magnetization
Broyden mixing:
rms(total) = 0.34130E+01 rms(broyden)= 0.34114E+01
rms(prec ) = 0.37869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
1.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -21278.61572028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.31836207
PAW double counting = 36233.98184745 -36368.37978679
entropy T*S EENTRO = 0.05705508
eigenvalues EBANDS = -7005.16983236
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.32260691 eV
energy without entropy = -1448.37966199 energy(sigma->0) = -1448.34162527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1797595E+02 (-0.4836418E+01)
number of electron 692.0000045 magnetization
augmentation part 29.9668710 magnetization
Broyden mixing:
rms(total) = 0.15940E+01 rms(broyden)= 0.15937E+01
rms(prec ) = 0.17130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
0.9733 2.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -21811.78723081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.65975028
PAW double counting = 50542.44768295 -50680.35701989
entropy T*S EENTRO = 0.05403101
eigenvalues EBANDS = -6480.84933966
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.34665818 eV
energy without entropy = -1430.40068919 energy(sigma->0) = -1430.36466852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1795927E+01 (-0.1058734E+01)
number of electron 692.0000043 magnetization
augmentation part 29.6128973 magnetization
Broyden mixing:
rms(total) = 0.58234E+00 rms(broyden)= 0.58204E+00
rms(prec ) = 0.62843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
2.3699 0.9595 1.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22089.23172937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.57621854
PAW double counting = 61480.37594665 -61620.55337432
entropy T*S EENTRO = 0.05182630
eigenvalues EBANDS = -6217.25508726
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.55073152 eV
energy without entropy = -1428.60255783 energy(sigma->0) = -1428.56800696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.5310025E-01 (-0.1266922E+00)
number of electron 692.0000044 magnetization
augmentation part 29.4032614 magnetization
Broyden mixing:
rms(total) = 0.19626E+00 rms(broyden)= 0.19597E+00
rms(prec ) = 0.23091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.3639 0.9320 0.9320 1.6974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22132.49646202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.99305322
PAW double counting = 65256.35083509 -65395.91581121
entropy T*S EENTRO = 0.05546353
eigenvalues EBANDS = -6177.97017781
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49763127 eV
energy without entropy = -1428.55309480 energy(sigma->0) = -1428.51611912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2390226E-02 (-0.3401330E-01)
number of electron 692.0000044 magnetization
augmentation part 29.5013353 magnetization
Broyden mixing:
rms(total) = 0.67377E-01 rms(broyden)= 0.67253E-01
rms(prec ) = 0.94505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.3078 1.7471 0.9680 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22128.16293676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.56405763
PAW double counting = 65787.83016524 -65926.76703976
entropy T*S EENTRO = 0.05232107
eigenvalues EBANDS = -6182.49727640
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49524105 eV
energy without entropy = -1428.54756212 energy(sigma->0) = -1428.51268140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6721805E-02 (-0.6768829E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5202985 magnetization
Broyden mixing:
rms(total) = 0.38645E-01 rms(broyden)= 0.38573E-01
rms(prec ) = 0.61519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.2636 1.8511 1.1985 0.8776 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22132.37856681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.65208999
PAW double counting = 65779.00828373 -65917.88027526
entropy T*S EENTRO = 0.05389711
eigenvalues EBANDS = -6178.44285954
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.50196285 eV
energy without entropy = -1428.55585996 energy(sigma->0) = -1428.51992856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9306138E-03 (-0.1017972E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5107892 magnetization
Broyden mixing:
rms(total) = 0.22788E-01 rms(broyden)= 0.22762E-01
rms(prec ) = 0.39895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.2901 2.2901 1.2442 1.2442 0.9680 0.9680 0.6702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22138.20927296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.88883565
PAW double counting = 65763.15045737 -65902.00580222
entropy T*S EENTRO = 0.05215906
eigenvalues EBANDS = -6172.86473829
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.50289347 eV
energy without entropy = -1428.55505253 energy(sigma->0) = -1428.52027982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1091716E-02 (-0.5728930E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5072430 magnetization
Broyden mixing:
rms(total) = 0.11110E-01 rms(broyden)= 0.11096E-01
rms(prec ) = 0.20656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.5401 2.5401 1.5409 0.9829 0.9829 1.0749 1.0749 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22145.14862737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.13991627
PAW double counting = 65753.05066036 -65891.85857678
entropy T*S EENTRO = 0.05224604
eigenvalues EBANDS = -6166.22288820
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.50180175 eV
energy without entropy = -1428.55404779 energy(sigma->0) = -1428.51921709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1687990E-02 (-0.3173315E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5063098 magnetization
Broyden mixing:
rms(total) = 0.67127E-02 rms(broyden)= 0.67033E-02
rms(prec ) = 0.10719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.9687 2.5288 1.6222 1.1660 1.1660 0.9992 0.9992 0.9742 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22149.24804587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.28305912
PAW double counting = 65724.33278245 -65863.13601376
entropy T*S EENTRO = 0.05170606
eigenvalues EBANDS = -6162.26906969
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.50011376 eV
energy without entropy = -1428.55181982 energy(sigma->0) = -1428.51734911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5109834E-03 (-0.1457372E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5067923 magnetization
Broyden mixing:
rms(total) = 0.42479E-02 rms(broyden)= 0.42403E-02
rms(prec ) = 0.64326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
3.4303 2.4350 1.7853 1.3415 1.0170 1.0170 1.0718 0.9611 0.9611 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22150.22741659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.30631391
PAW double counting = 65702.97375234 -65841.77896810
entropy T*S EENTRO = 0.05139183
eigenvalues EBANDS = -6161.31014410
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49960278 eV
energy without entropy = -1428.55099461 energy(sigma->0) = -1428.51673339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1763411E-03 (-0.2229029E-04)
number of electron 692.0000044 magnetization
augmentation part 29.5057609 magnetization
Broyden mixing:
rms(total) = 0.24392E-02 rms(broyden)= 0.24367E-02
rms(prec ) = 0.39722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
3.7712 2.3422 2.1533 1.4662 1.0519 1.0519 1.0390 1.0390 0.9497 0.9497
0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22150.77181022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.32209457
PAW double counting = 65699.68152851 -65838.48842097
entropy T*S EENTRO = 0.05126295
eigenvalues EBANDS = -6160.77954920
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49942644 eV
energy without entropy = -1428.55068939 energy(sigma->0) = -1428.51651409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7272588E-04 (-0.4067900E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5056684 magnetization
Broyden mixing:
rms(total) = 0.12305E-02 rms(broyden)= 0.12290E-02
rms(prec ) = 0.23256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
4.1264 2.4965 2.4965 1.5179 1.5179 0.9730 0.9730 1.0074 1.0074 0.9399
0.9399 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22150.81492423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.31577907
PAW double counting = 65698.98534139 -65837.79278055
entropy T*S EENTRO = 0.05100605
eigenvalues EBANDS = -6160.72924336
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49935371 eV
energy without entropy = -1428.55035976 energy(sigma->0) = -1428.51635573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3024434E-04 (-0.2255180E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5057308 magnetization
Broyden mixing:
rms(total) = 0.69261E-03 rms(broyden)= 0.69141E-03
rms(prec ) = 0.13759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
4.5759 2.8173 2.4386 1.7489 1.4682 1.1124 1.1124 0.9709 0.9709 0.9590
0.9590 0.9611 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22150.73030267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.30504023
PAW double counting = 65699.47757972 -65838.28474588
entropy T*S EENTRO = 0.05077016
eigenvalues EBANDS = -6160.80313295
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49932347 eV
energy without entropy = -1428.55009363 energy(sigma->0) = -1428.51624685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.9985117E-05 (-0.3624369E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5057308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6730.02706372
-Hartree energ DENC = -22150.61466650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.29701848
PAW double counting = 65700.37624876 -65839.18283083
entropy T*S EENTRO = 0.05054170
eigenvalues EBANDS = -6160.91109302
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49931348 eV
energy without entropy = -1428.54985518 energy(sigma->0) = -1428.51616071
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1332 2 -55.2170 3 -55.2358 4 -57.1514 5 -55.0753
6 -55.2819 7 -55.2985 8 -55.1831 9 -57.2186 10 -57.2385
11 -55.3276 12 -54.4081 13 -54.2897 14 -55.8391 15 -54.3410
16 -54.4601 17 -55.6585 18 -54.2386 19 -54.3400 20 -55.3864
21 -54.3918 22 -54.2310 23 -57.4181 24 -55.5290 25 -55.5234
26 -57.4548 27 -55.4266 28 -55.5340 29 -55.4983 30 -55.3481
31 -57.3878 32 -57.4410 33 -55.3131 34 -54.1147 35 -54.0680
36 -55.4272 37 -53.8757 38 -54.1379 39 -55.5680 40 -54.1341
41 -54.3022 42 -55.2527 43 -54.2628 44 -54.1239 45 -57.2949
46 -55.3218 47 -55.4035 48 -57.2942 49 -55.2691 50 -55.4723
51 -55.2460 52 -55.1907 53 -56.9400 54 -57.4808 55 -55.3715
56 -54.2040 57 -54.2900 58 -55.6994 59 -54.1763 60 -54.2678
61 -55.9744 62 -54.3739 63 -54.5500 64 -55.3912 65 -54.6568
66 -54.5043 67 -57.1945 68 -55.3670 69 -55.3694 70 -57.2629
71 -55.2106 72 -55.3141 73 -55.3599 74 -55.2903 75 -57.3014
76 -57.1499 77 -55.2800 78 -54.1446 79 -54.1995 80 -55.7253
81 -54.1120 82 -54.1645 83 -56.4308 84 -55.0198 85 -55.0243
86 -56.0359 87 -55.1782 88 -54.6110 89 -57.8552 90 -55.5802
91 -55.5870 92 -57.7037 93 -55.3928 94 -55.4216 95 -55.4032
96 -55.3833 97 -57.3336 98 -57.2730 99 -55.4407 100 -54.5361
101 -54.4254 102 -55.8540 103 -54.3052 104 -54.5158 105 -55.4447
106 -53.7758 107 -53.8383 108 -53.6431 109 -53.9677 110 -54.0343
111 -70.2558 112 -70.5891 113 -70.8935 114 -70.8556 115 -70.6790
116 -70.5580 117 -70.5764 118 -70.6704 119 -71.1736 120 -70.7820
121 -77.2328 122 -75.8276 123 -75.7869 124 -75.9139 125 -75.9747
126 -76.8477 127 -76.0906 128 -76.1666 129 -76.1219 130 -76.1446
131 -77.3153 132 -76.0714 133 -75.9374 134 -75.5326 135 -75.7275
136 -77.1640 137 -75.8229 138 -76.0097 139 -75.9970 140 -75.8555
141 -77.1020 142 -76.6806 143 -76.4314 144 -76.0528 145 -75.9614
146 -37.9277 147 -38.0874 148 -37.6098 149 -37.6051 150 -37.7401
151 -37.7388 152 -37.4667 153 -37.4866 154 -37.7334 155 -37.6324
156 -38.3807 157 -38.1942 158 -37.2644 159 -37.3823 160 -36.9451
161 -37.2531 162 -37.3349 163 -37.4057 164 -37.5797 165 -37.4249
166 -38.2755 167 -38.1054 168 -37.2384 169 -37.7197 170 -37.3965
171 -37.4337 172 -37.6119 173 -37.6980 174 -38.0235 175 -37.8510
176 -38.1575 177 -38.2440 178 -37.2358 179 -37.6505 180 -37.3400
181 -37.1668 182 -37.8693 183 -38.1105 184 -38.1816 185 -37.7308
186 -38.3258 187 -38.3633 188 -37.6837 189 -37.7172 190 -37.5861
191 -37.7907 192 -36.8796 193 -37.0315 194 -37.3330 195 -37.5666
196 -39.8217 197 -36.7977
E-fermi : -0.3807 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0020 2.00000
2 -22.6471 2.00000
3 -22.6353 2.00000
4 -22.6269 2.00000
5 -22.5800 2.00000
6 -22.5328 2.00000
7 -22.5318 2.00000
8 -22.5096 2.00000
9 -22.4776 2.00000
10 -22.4348 2.00000
11 -22.3952 2.00000
12 -22.3594 2.00000
13 -22.3288 2.00000
14 -22.2610 2.00000
15 -22.1978 2.00000
16 -22.0643 2.00000
17 -22.0478 2.00000
18 -21.9747 2.00000
19 -21.9287 2.00000
20 -21.8587 2.00000
21 -21.8532 2.00000
22 -21.8374 2.00000
23 -21.8012 2.00000
24 -21.7126 2.00000
25 -21.4329 2.00000
26 -20.2679 2.00000
27 -19.9145 2.00000
28 -19.8598 2.00000
29 -19.8506 2.00000
30 -19.7692 2.00000
31 -19.7308 2.00000
32 -19.6874 2.00000
33 -19.6860 2.00000
34 -19.6358 2.00000
35 -19.3459 2.00000
36 -18.1526 2.00000
37 -18.0649 2.00000
38 -17.9665 2.00000
39 -17.9204 2.00000
40 -17.7082 2.00000
41 -17.2653 2.00000
42 -17.1139 2.00000
43 -17.0907 2.00000
44 -16.9522 2.00000
45 -16.8809 2.00000
46 -16.8255 2.00000
47 -16.7355 2.00000
48 -16.6693 2.00000
49 -16.5667 2.00000
50 -16.3840 2.00000
51 -16.0038 2.00000
52 -15.9267 2.00000
53 -15.8389 2.00000
54 -15.7357 2.00000
55 -15.5894 2.00000
56 -15.3415 2.00000
57 -15.2484 2.00000
58 -15.2260 2.00000
59 -15.0610 2.00000
60 -14.9841 2.00000
61 -14.9480 2.00000
62 -14.7578 2.00000
63 -14.7303 2.00000
64 -14.6964 2.00000
65 -14.4009 2.00000
66 -14.3101 2.00000
67 -14.2835 2.00000
68 -14.1960 2.00000
69 -14.1713 2.00000
70 -14.1521 2.00000
71 -14.0607 2.00000
72 -14.0255 2.00000
73 -13.9675 2.00000
74 -13.9468 2.00000
75 -13.9019 2.00000
76 -13.8457 2.00000
77 -13.6896 2.00000
78 -13.6135 2.00000
79 -13.4710 2.00000
80 -13.3709 2.00000
81 -13.0245 2.00000
82 -12.8874 2.00000
83 -12.8530 2.00000
84 -12.7652 2.00000
85 -12.6386 2.00000
86 -12.5476 2.00000
87 -12.5109 2.00000
88 -12.4948 2.00000
89 -12.4230 2.00000
90 -12.2714 2.00000
91 -12.1484 2.00000
92 -11.9780 2.00000
93 -11.9435 2.00000
94 -11.7020 2.00000
95 -11.6891 2.00000
96 -11.5944 2.00000
97 -11.4450 2.00000
98 -11.4232 2.00000
99 -11.3057 2.00000
100 -11.1808 2.00000
101 -11.1553 2.00000
102 -11.0478 2.00000
103 -11.0211 2.00000
104 -10.9684 2.00000
105 -10.9511 2.00000
106 -10.8763 2.00000
107 -10.8150 2.00000
108 -10.6713 2.00000
109 -10.6283 2.00000
110 -10.5500 2.00000
111 -10.5282 2.00000
112 -10.5162 2.00000
113 -10.3955 2.00000
114 -10.3547 2.00000
115 -10.3056 2.00000
116 -10.2510 2.00000
117 -10.2411 2.00000
118 -10.1738 2.00000
119 -10.1680 2.00000
120 -10.0729 2.00000
121 -10.0375 2.00000
122 -9.9824 2.00000
123 -9.8962 2.00000
124 -9.7757 2.00000
125 -9.6925 2.00000
126 -9.5462 2.00000
127 -9.4463 2.00000
128 -9.3926 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3807.48245 63.96090 -2986.77155 -198.09022 2262.09745 1093.12359
Hartree 5999.16660 9640.40922 6511.06086 -319.50066 1152.60331 189.54755
E(xc) -2772.47193 -2774.38464 -2772.13795 0.99454 5.80467 4.95065
Local -10826.67070-18431.40170-12217.17525 544.29918 -3342.79396 -1205.54646
n-local -1259.95854 -1258.58723 -1257.82524 -7.98597 -0.11752 -4.17923
augment 137.07233 139.35948 140.82619 -0.38649 2.27510 0.23088
Kinetic 11609.22160 11704.25541 11662.88769 -18.43705 -80.61381 -82.84905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8240205 -16.0894799 -18.8361671 0.8933368 -0.7447497 -4.7220608
in kB -13.6490868 -10.5458361 -12.3461499 0.5855368 -0.4881456 -3.0950708
external PRESSURE = -12.1803576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.655E+02 0.123E+02 -.862E+01 -.712E+02 -.125E+02 0.102E+02 0.560E+01 0.239E+00 -.155E+01 -.258E-03 0.154E-03 -.285E-03
-.622E+02 -.321E+02 -.494E+02 0.662E+02 0.338E+02 0.531E+02 -.401E+01 -.166E+01 -.382E+01 0.555E-03 0.646E-03 -.217E-03
-.711E+02 -.841E+01 -.316E+02 0.769E+02 0.816E+01 0.302E+02 -.579E+01 0.230E+00 0.133E+01 0.414E-03 0.267E-03 -.448E-03
0.116E+02 -.716E+01 0.423E+02 -.108E+02 0.745E+01 -.482E+02 -.743E+00 -.313E+00 0.590E+01 -.194E-03 0.534E-03 -.274E-03
0.483E+02 -.337E+02 0.470E+02 -.521E+02 0.365E+02 -.503E+02 0.382E+01 -.281E+01 0.330E+01 -.753E-03 0.928E-03 0.176E-03
-.188E+01 0.145E+02 -.594E+02 0.140E+01 -.142E+02 0.651E+02 0.447E+00 -.228E+00 -.569E+01 -.618E-03 0.208E-03 0.339E-03
-.374E+02 0.286E+02 -.384E+02 0.413E+02 -.313E+02 0.415E+02 -.396E+01 0.265E+01 -.318E+01 -.879E-04 0.951E-04 0.476E-03
-.403E+02 -.251E+02 -.978E+01 0.450E+02 0.286E+02 0.988E+01 -.473E+01 -.360E+01 -.107E+00 -.135E-02 0.396E-03 -.434E-03
0.555E+02 0.319E+02 0.184E+02 -.604E+02 -.353E+02 -.185E+02 0.485E+01 0.339E+01 0.120E+00 0.204E-03 0.962E-03 -.410E-03
0.414E+02 0.308E+02 0.388E+02 -.446E+02 -.352E+02 -.412E+02 0.322E+01 0.443E+01 0.243E+01 0.121E-02 0.538E-04 -.342E-04
0.477E+02 0.296E+02 0.116E+02 -.536E+02 -.296E+02 -.124E+02 0.587E+01 0.434E-01 0.844E+00 0.147E-02 -.587E-03 -.207E-03
-.455E+02 -.330E+02 -.477E+02 0.482E+02 0.372E+02 0.505E+02 -.281E+01 -.425E+01 -.279E+01 -.259E-03 -.108E-02 -.120E-02
-.678E+02 -.697E+01 -.524E+02 0.735E+02 0.630E+01 0.540E+02 -.574E+01 0.658E+00 -.155E+01 -.903E-03 -.438E-03 -.741E-03
0.653E+01 -.260E+02 -.575E+02 -.828E+01 0.276E+02 0.627E+02 0.171E+01 -.166E+01 -.520E+01 0.251E-03 0.832E-03 -.236E-03
0.733E+02 0.117E+02 0.132E+00 -.791E+02 -.126E+02 0.101E+01 0.575E+01 0.805E+00 -.111E+01 0.218E-03 0.402E-03 0.216E-03
-.337E+02 -.271E+02 0.654E+02 0.353E+02 0.296E+02 -.706E+02 -.152E+01 -.250E+01 0.516E+01 0.729E-03 0.637E-03 0.117E-03
-.413E+02 -.187E+02 0.138E+02 0.471E+02 0.198E+02 -.148E+02 -.578E+01 -.111E+01 0.963E+00 0.115E-03 0.187E-03 -.211E-03
-.409E+02 0.217E+02 0.635E+02 0.432E+02 -.231E+02 -.689E+02 -.234E+01 0.136E+01 0.528E+01 0.823E-03 0.233E-03 -.143E-03
0.241E+02 -.180E+02 -.572E+02 -.266E+02 0.194E+02 0.625E+02 0.242E+01 -.139E+01 -.525E+01 -.203E-03 0.124E-03 0.127E-04
0.229E+02 0.497E+02 0.548E+02 -.229E+02 -.547E+02 -.578E+02 0.548E-01 0.504E+01 0.300E+01 -.148E-02 -.791E-03 0.511E-03
0.380E+02 0.214E+02 0.612E+02 -.415E+02 -.221E+02 -.657E+02 0.351E+01 0.620E+00 0.460E+01 -.106E-02 -.139E-02 0.627E-03
-.118E+00 -.462E+02 -.370E+02 0.745E-02 0.513E+02 0.399E+02 0.104E+00 -.507E+01 -.296E+01 -.810E-03 -.502E-03 0.787E-03
-.277E+02 -.340E+02 -.466E+02 0.310E+02 0.345E+02 0.513E+02 -.332E+01 -.491E+00 -.474E+01 -.850E-03 -.401E-03 0.540E-03
0.380E+02 -.161E+02 -.447E+02 -.401E+02 0.175E+02 0.501E+02 0.209E+01 -.136E+01 -.537E+01 -.807E-04 0.499E-03 0.631E-03
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.183E+02 0.485E+01 -.309E+01 -.410E+00 -.244E-03 0.122E-02 0.489E-05
-.143E+02 0.261E+02 0.248E+02 0.166E+02 -.276E+02 -.300E+02 -.221E+01 0.152E+01 0.510E+01 -.246E-03 -.232E-03 -.101E-02
-.397E+02 0.358E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.451E+00 -.201E-03 -.363E-03 -.654E-04
0.560E+02 0.233E+01 0.317E+02 -.614E+02 -.414E+01 -.359E+02 0.555E+01 0.182E+01 0.428E+01 0.802E-03 0.137E-03 0.407E-03
0.953E+01 -.182E+02 0.175E+02 -.124E+02 0.200E+02 -.223E+02 0.289E+01 -.182E+01 0.482E+01 -.224E-03 0.190E-03 -.681E-03
-----------------------------------------------------------------------------------------------
0.843E+01 0.497E+01 0.602E+02 0.817E-13 0.476E-12 0.842E-12 -.846E+01 -.501E+01 -.602E+02 -.203E-02 -.133E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63055 5.99172 11.89869 0.020199 0.014990 0.008013
0.32802 6.68924 12.46577 0.002964 -0.042580 0.033492
0.41421 7.96368 11.88800 0.008230 0.030972 0.003476
12.80183 8.08002 10.88851 0.027686 0.046377 -0.000877
1.33841 8.90636 12.32813 0.021088 -0.039224 0.051394
2.15272 8.48970 13.37824 -0.015826 0.037939 -0.027224
2.04662 7.20559 0.46605 -0.013429 -0.022833 0.019270
1.13765 6.25386 0.01603 -0.032861 0.061284 -0.052051
2.90187 7.17247 1.68403 -0.011105 -0.023510 0.010824
3.01678 9.31821 0.75137 -0.011523 -0.009407 -0.002609
3.66759 9.06626 3.11916 0.055292 0.030983 -0.094832
4.60125 10.09098 3.26294 -0.017453 -0.009072 0.012208
4.68861 10.80284 4.46087 0.057156 0.015528 -0.091866
3.83697 10.46801 5.50746 -0.062216 -0.028108 0.054208
2.90824 9.42778 5.37145 0.024551 0.021632 -0.003065
2.82360 8.72766 4.18185 -0.057399 -0.016416 0.087807
4.48297 12.27002 7.02767 0.036864 -0.040774 -0.025768
5.87114 12.37210 7.06194 0.012977 0.032742 0.014790
6.45443 0.03126 7.63603 0.023180 -0.066844 -0.027281
5.64574 1.03882 8.16033 -0.025782 0.026587 0.027955
4.25274 0.94367 8.08141 0.005986 -0.027877 -0.009648
3.67676 13.29235 7.51125 0.000536 0.070109 0.031620
7.20614 2.06214 9.85965 -0.001043 -0.040057 -0.002299
7.32518 3.43137 10.43247 -0.014407 0.034249 -0.005254
6.36266 4.24488 9.82165 0.035029 -0.027050 0.007616
5.67472 3.44870 8.77946 -0.055499 0.040842 -0.043359
6.15798 5.57501 10.17519 0.041667 0.058376 0.054472
7.03453 6.05770 11.14294 0.016845 -0.036663 -0.014940
8.01691 5.25171 11.72882 -0.021418 0.042775 -0.001072
8.18720 3.90776 11.41812 -0.041152 -0.057392 -0.059203
8.87232 6.10533 12.58494 0.051143 -0.034750 0.048981
7.22806 7.45025 11.62868 0.008059 0.030278 0.005214
9.29280 8.56329 12.57792 0.056964 -0.017052 0.069073
10.26635 8.50360 0.08204 -0.077796 -0.000222 -0.073711
11.25702 9.47612 0.11325 0.000556 -0.000850 0.003298
11.25711 10.53096 12.67517 -0.052525 0.019124 -0.041381
10.21799 10.63594 11.74591 0.084742 -0.005369 0.071119
9.23720 9.65086 11.69119 -0.007234 0.010288 -0.017696
12.58189 11.97290 0.45604 0.103024 -0.034342 -0.054826
0.45159 12.10538 0.80064 -0.048546 -0.001350 0.021916
0.77337 12.50278 2.10568 0.079770 -0.036345 -0.114013
13.21573 12.80132 3.02914 -0.129257 0.023966 0.036520
11.88040 12.77595 2.59628 0.061369 -0.012550 -0.014451
11.55820 12.34797 1.32323 -0.063411 0.048953 0.128334
12.57067 12.31818 5.32199 -0.016735 -0.023318 0.005400
12.62709 13.03244 6.60238 0.046160 0.002786 -0.020981
0.20938 0.48253 6.50603 0.022202 0.009927 0.002935
0.68754 0.53567 5.08200 -0.038348 -0.036035 0.014541
0.63137 1.17343 7.64105 0.047352 -0.022763 -0.143873
13.33782 0.96688 8.82255 -0.001570 -0.031555 0.041639
12.17463 0.20221 8.79544 0.019891 -0.018236 -0.016206
11.80624 12.89053 7.70556 -0.052722 0.019956 0.136010
11.48389 0.30716 10.08889 0.034346 0.037997 0.048133
0.07279 1.49322 10.20329 0.007880 -0.033128 -0.018592
11.95497 1.47421 12.24770 0.106639 0.008814 0.032961
10.60653 1.48703 12.64244 -0.058170 -0.014433 -0.009488
10.21174 1.93089 0.44087 0.050119 0.048793 0.108886
11.18593 2.39532 1.33062 -0.093264 -0.036605 -0.045441
12.52973 2.36335 0.95853 0.054949 0.012281 0.025336
12.93258 1.89424 13.17388 -0.054752 -0.047992 -0.112954
9.79588 3.38493 3.08811 -0.056695 0.036146 -0.046967
8.84614 4.02927 2.28327 0.106893 -0.072763 0.029880
7.78048 4.71052 2.87253 -0.054173 0.034404 0.014570
7.65456 4.75248 4.25887 0.053313 -0.037919 0.057936
8.60067 4.09171 5.06035 -0.113610 0.077956 -0.020611
9.66020 3.40667 4.48359 0.032153 -0.020318 0.002621
5.42325 5.37812 5.41952 -0.024256 -0.024666 -0.001474
5.15092 6.51901 6.36710 0.036892 -0.001465 -0.021627
6.26067 7.37251 6.36016 -0.015442 0.004169 0.017369
7.20070 6.88410 5.33318 -0.058137 -0.048601 0.012435
6.41036 8.45202 7.22830 0.072055 -0.034953 -0.080229
5.34338 8.65973 8.08545 -0.035711 -0.010019 0.038058
4.18922 7.87473 8.04349 0.013285 -0.001470 -0.014891
4.06079 6.77173 7.19541 -0.072342 0.031282 0.062105
3.18950 8.49953 8.95037 0.020410 0.041468 0.022008
5.14844 9.75901 9.06052 0.024746 0.013705 0.014888
3.08791 10.79000 10.02476 -0.040091 0.040042 0.023188
1.72339 10.94407 9.74988 0.060852 -0.034423 -0.002327
1.05492 12.11321 10.09974 0.003985 0.061070 0.025563
1.75982 13.19317 10.64169 0.027843 -0.033317 -0.000269
3.09076 12.99659 11.03217 -0.075466 0.044071 -0.003275
3.74773 11.79972 10.75052 -0.008456 -0.066900 -0.029494
1.51694 3.64634 10.06019 0.075906 0.013442 0.093579
0.11778 3.06793 10.20755 -0.029553 -0.001299 -0.049280
12.59048 3.59421 9.25026 0.024667 -0.058589 0.104942
12.98653 4.30784 8.17297 -0.003429 0.052250 -0.055776
0.92416 4.53238 7.86629 0.116621 -0.027284 0.079420
1.88176 4.18867 8.76241 -0.083542 0.049650 -0.100401
11.09746 5.87173 7.95677 0.029622 0.037676 -0.062644
10.88818 6.99731 7.04077 -0.013768 0.007135 0.053818
11.53077 6.71160 5.83034 0.028272 -0.001936 -0.072849
12.31916 5.46765 6.02034 -0.049761 0.058269 0.049049
11.40402 7.53730 4.71529 0.002404 -0.010338 0.033927
10.64615 8.68396 4.92846 0.023971 -0.022409 -0.075131
10.12639 9.01624 6.17894 -0.020943 0.015192 0.038776
10.20658 8.18026 7.28071 -0.014281 0.027158 -0.036455
9.35018 10.26439 6.05218 0.016409 -0.032322 -0.033485
10.11077 9.66725 3.94828 0.012368 -0.027147 0.024895
8.62689 11.69579 4.16763 -0.046452 -0.022550 -0.063650
7.82958 11.58330 3.02039 0.039611 0.016927 0.074853
7.03339 12.65368 2.60769 0.016317 -0.033513 0.002802
7.03829 0.36929 3.35591 0.035945 0.035582 0.055361
7.88077 0.49539 4.47007 -0.048358 -0.027092 -0.074037
8.67604 12.90631 4.87133 -0.014789 0.025423 0.000380
5.58747 1.72968 1.95770 -0.006955 -0.006170 0.078325
4.39895 2.45713 2.05985 -0.041266 0.024509 -0.069771
3.75476 2.86837 0.89267 0.017525 -0.010414 0.149770
4.31137 2.55007 13.10897 0.025204 -0.017239 -0.060716
5.49579 1.81814 13.03146 0.051205 -0.032463 0.075060
6.13668 1.41462 0.71568 -0.020299 0.009297 -0.154782
12.08885 6.88479 10.98133 0.020521 -0.042974 0.030479
3.40261 8.49087 1.84432 -0.038424 -0.002675 -0.078729
6.20850 2.14906 8.84853 0.007785 -0.005386 0.022264
8.43332 7.44252 12.38264 -0.021399 -0.029602 -0.008469
13.39987 13.01549 4.42824 -0.015715 0.012311 -0.071405
12.30999 1.05335 10.93394 -0.016854 -0.025839 -0.010746
6.73224 5.63168 4.91332 0.017447 -0.007614 -0.007091
3.79170 9.66691 9.49068 -0.034861 -0.009396 0.023468
12.06520 5.03683 7.36606 0.049265 -0.025773 0.006229
9.32237 10.57769 4.68946 -0.018204 0.006799 0.011094
3.80066 11.09560 6.72764 -0.006302 0.001356 0.029301
12.20590 4.86999 12.14351 -0.005560 -0.012321 0.003566
12.55607 8.98681 10.10432 0.032089 -0.042522 0.044989
3.10523 6.24040 2.44798 -0.025356 0.040809 -0.042292
3.32454 10.49137 0.61335 -0.002125 0.000819 -0.003041
12.28683 11.47539 12.67099 0.042350 0.026354 -0.005742
7.79047 1.04743 10.20114 -0.059425 0.059527 -0.038470
4.81664 3.82513 7.98829 0.161945 -0.053094 0.148222
9.79313 5.74385 13.30443 -0.166236 0.052528 -0.129458
6.51351 8.41950 11.41781 0.055275 -0.032401 0.018261
10.94242 2.76965 2.64305 -0.018200 -0.010501 -0.050023
11.96020 11.28494 5.07949 0.006445 0.029039 0.025873
1.51433 1.27271 4.58095 0.089289 0.066538 -0.072648
10.37582 13.31370 10.33710 -0.087995 -0.018918 0.056563
2.28127 3.71984 11.03254 -0.115587 -0.022598 -0.148757
1.26058 1.01203 10.84372 -0.060299 0.030068 -0.053483
4.72339 4.42900 5.13020 0.016883 0.045381 0.015004
8.19418 7.44277 4.89401 0.127994 0.049067 -0.065694
2.05078 8.09953 9.15841 -0.075065 -0.004349 0.034185
5.96276 10.59784 9.40342 -0.051429 -0.062141 -0.036770
6.20892 1.44082 3.16256 -0.015231 0.024193 -0.024700
10.54612 5.66549 9.03396 -0.093031 -0.012410 0.180048
13.06954 4.90575 5.24588 0.120270 -0.090250 -0.138859
8.79647 10.88226 6.95569 -0.066958 0.078809 0.115874
10.24895 9.68591 2.74082 0.030578 -0.021959 -0.064336
1.37954 9.91420 11.92109 0.007477 0.001785 0.006255
1.04328 5.26729 0.46913 -0.006650 -0.018277 0.004321
5.23492 10.36221 2.42451 0.050481 0.020207 -0.069790
5.39610 11.62480 4.55783 0.001134 -0.017159 -0.017841
2.23226 9.21018 6.19537 -0.057833 -0.017452 0.072738
2.08328 7.93630 4.06416 -0.004056 0.014247 0.021363
6.51370 11.56630 6.71729 0.022570 -0.020649 -0.009870
7.53849 0.08814 7.72500 -0.014659 -0.013602 0.000137
3.62990 1.72597 8.50555 -0.029122 0.028865 0.018373
2.59940 13.14921 7.50140 -0.004950 0.016608 0.008607
5.39378 6.19317 9.70256 0.052461 -0.018081 0.033814
8.96751 3.29966 11.88005 -0.049236 0.022507 -0.029483
10.29092 7.69383 0.80334 -0.019030 -0.000491 -0.013441
12.03472 9.43125 0.87818 -0.069999 0.006583 -0.072068
10.17174 11.48547 11.06720 0.021593 -0.002319 0.007760
8.43185 9.74076 10.95921 0.069951 -0.012185 0.054237
1.24694 11.84666 0.10583 0.068191 -0.022717 -0.056766
1.81629 12.53622 2.42723 -0.036873 -0.009930 -0.040400
11.08455 13.06755 3.27729 -0.057330 0.022754 0.055123
10.51784 12.27780 1.00370 0.046291 0.012957 0.038095
1.49478 1.83592 7.61224 0.014629 -0.000656 -0.026173
10.94340 12.22248 7.73461 -0.000301 0.009829 0.022906
9.83826 1.11517 11.96345 0.049819 0.022040 0.049926
9.16508 1.89178 0.73491 -0.050041 0.006303 0.034349
13.29016 2.68215 1.67660 -0.052442 -0.023761 -0.048825
0.51869 1.85706 12.88713 0.046765 -0.013371 -0.039487
8.97437 4.06760 1.20561 0.026290 -0.015357 -0.020188
7.06179 5.24572 2.24636 0.042897 -0.033269 0.049804
8.51386 4.13961 6.14784 -0.030218 0.017884 0.012479
10.41053 2.90203 5.09791 -0.042388 0.033041 -0.053597
7.28426 9.10298 7.23870 0.005324 -0.009267 -0.012381
3.16602 6.15360 7.17525 -0.012623 0.013540 0.014446
1.14745 10.14305 9.29080 0.031174 0.025174 0.018367
13.45605 12.13555 9.97058 0.015876 0.014992 0.003610
3.62048 0.32800 11.54910 -0.028112 -0.018381 -0.020289
4.78827 11.68150 11.04501 -0.047140 -0.011664 -0.017121
13.25729 3.36674 11.24964 -0.033571 0.006479 0.036139
11.53398 3.42694 9.45052 -0.025082 -0.020149 0.031130
1.19623 5.01049 6.92614 0.029858 0.012759 -0.031791
2.93402 4.40481 8.58684 0.018991 0.011885 -0.033336
11.83719 7.28843 3.74845 0.026623 -0.023482 -0.069383
9.75766 8.42553 8.24100 -0.033161 0.019823 0.070351
7.80790 10.64479 2.46697 0.002855 -0.003471 0.008831
6.37566 12.53901 1.74397 0.060371 0.002526 0.073408
7.86720 1.43119 5.02419 -0.007189 0.019262 -0.003519
9.30911 13.00112 5.75424 -0.051195 -0.004694 -0.064967
4.01237 2.70374 3.04767 -0.034883 0.027357 0.054162
2.83451 3.44900 0.96717 -0.007636 0.015081 0.035119
5.91208 1.54119 12.06465 0.034864 -0.024674 -0.043049
7.07300 0.86388 0.64092 0.007944 -0.004196 -0.030848
11.30269 6.63279 10.37025 0.066586 0.009901 0.051306
3.79117 2.87672 12.20826 0.030151 -0.029101 0.044832
-----------------------------------------------------------------------------------
total drift: -0.030129 -0.060672 0.051049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4993134801 eV
energy without entropy= -1428.5498551795 energy(sigma->0) = -1428.51616071
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1007828E+00 (-0.1030360E+01)
number of electron 692.0000038 magnetization
augmentation part 29.5091188 magnetization
free energy = -0.142839854070E+04 energy without entropy= -0.142844667378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2484170E-01 (-0.3592667E-01)
number of electron 692.0000038 magnetization
augmentation part 29.5098600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
0.9612
free energy = -0.142842338240E+04 energy without entropy= -0.142847281895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.4655541E-02 (-0.1453379E-02)
number of electron 692.0000038 magnetization
augmentation part 29.5087733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
1.0480 1.6051
free energy = -0.142841872686E+04 energy without entropy= -0.142846684780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1353137E-02 (-0.6010583E-03)
number of electron 692.0000038 magnetization
augmentation part 29.5092224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.0978 0.9962 0.7813
free energy = -0.142841737372E+04 energy without entropy= -0.142846579563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.9241902E-04 (-0.1619377E-03)
number of electron 692.0000038 magnetization
augmentation part 29.5088889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.3923 1.1088 1.1088 0.6511
free energy = -0.142841728130E+04 energy without entropy= -0.142846484367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1346279E-04 (-0.3372529E-04)
number of electron 692.0000038 magnetization
augmentation part 29.5087317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.2864 1.2393 1.2393 0.7176 0.7176
free energy = -0.142841726784E+04 energy without entropy= -0.142846470790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.2144405E-04 (-0.7651024E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5088865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
2.4386 1.3977 1.3977 0.6521 0.8938 0.8938
free energy = -0.142841724639E+04 energy without entropy= -0.142846455163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1226091E-04 (-0.1726505E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5088665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.4593 1.5379 1.5379 0.6609 0.9356 0.9356 0.9140
free energy = -0.142841723413E+04 energy without entropy= -0.142846434358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7836839E-05 (-0.8105728E-06)
number of electron 692.0000038 magnetization
augmentation part 29.5088665 magnetization
free energy = -0.142841722630E+04 energy without entropy= -0.142846416905E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1232 2 -55.2163 3 -55.2367 4 -57.1605 5 -55.0723
6 -55.2801 7 -55.2970 8 -55.1808 9 -57.2353 10 -57.2392
11 -55.3407 12 -54.4177 13 -54.3026 14 -55.8593 15 -54.3577
16 -54.4752 17 -55.6698 18 -54.2414 19 -54.3374 20 -55.3820
21 -54.3936 22 -54.2360 23 -57.3978 24 -55.4977 25 -55.4945
26 -57.4591 27 -55.4036 28 -55.5041 29 -55.4659 30 -55.3221
31 -57.3865 32 -57.4249 33 -55.3048 34 -54.1098 35 -54.0677
36 -55.4199 37 -53.8711 38 -54.1346 39 -55.5606 40 -54.1193
41 -54.2903 42 -55.2362 43 -54.2438 44 -54.1080 45 -57.2958
46 -55.3204 47 -55.4032 48 -57.2761 49 -55.2685 50 -55.4690
51 -55.2384 52 -55.1859 53 -56.9155 54 -57.4749 55 -55.3481
56 -54.1866 57 -54.2671 58 -55.6655 59 -54.1526 60 -54.2488
61 -55.9530 62 -54.3726 63 -54.5552 64 -55.3949 65 -54.6568
66 -54.4979 67 -57.2183 68 -55.3841 69 -55.3872 70 -57.2601
71 -55.2275 72 -55.3296 73 -55.3751 74 -55.3060 75 -57.3069
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81 -54.1465 82 -54.1979 83 -56.4523 84 -54.9971 85 -55.0150
86 -56.0302 87 -55.1495 88 -54.5855 89 -57.8595 90 -55.6125
91 -55.6193 92 -57.7037 93 -55.4153 94 -55.4519 95 -55.4335
96 -55.4071 97 -57.3398 98 -57.2907 99 -55.4521 100 -54.5401
101 -54.4296 102 -55.8620 103 -54.3126 104 -54.5234 105 -55.4524
106 -53.7671 107 -53.8331 108 -53.6404 109 -53.9588 110 -54.0256
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116 -70.5562 117 -70.5944 118 -70.6871 119 -71.2327 120 -70.8164
121 -77.2664 122 -75.8037 123 -75.8234 124 -75.9474 125 -75.9678
126 -76.8404 127 -76.0928 128 -76.2412 129 -76.1838 130 -76.1462
131 -77.2621 132 -76.0917 133 -75.8784 134 -75.4751 135 -75.8123
136 -77.1737 137 -75.8689 138 -75.9575 139 -75.9760 140 -75.9112
141 -77.1250 142 -76.6213 143 -76.3640 144 -76.0113 145 -75.9601
146 -37.9066 147 -38.0422 148 -37.5654 149 -37.6378 150 -37.7033
151 -37.7729 152 -37.4431 153 -37.4964 154 -37.7095 155 -37.6313
156 -38.3902 157 -38.1908 158 -37.2508 159 -37.4260 160 -36.9164
161 -37.3017 162 -37.2632 163 -37.4330 164 -37.5028 165 -37.4417
166 -38.2776 167 -38.1158 168 -37.2724 169 -37.6725 170 -37.4347
171 -37.3868 172 -37.5994 173 -37.7583 174 -38.0140 175 -37.8906
176 -38.1841 177 -38.2739 178 -37.2778 179 -37.6784 180 -37.3804
181 -37.2170 182 -37.8268 183 -38.0758 184 -38.1142 185 -37.6932
186 -38.2896 187 -38.3297 188 -37.6652 189 -37.7567 190 -37.5584
191 -37.8286 192 -36.8219 193 -37.0174 194 -37.2817 195 -37.5437
196 -39.8318 197 -36.8480
E-fermi : -0.3687 XC(G=0): -7.3711 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.7017 2.00000
3 -22.6599 2.00000
4 -22.6508 2.00000
5 -22.6354 2.00000
6 -22.5980 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.142 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.486 17.932 -0.001 -0.003 -0.004 0.005 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.005 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.101 -4.343 -0.444 -0.033 -0.315 -0.104 -0.004 -0.070
-4.343 2.224 0.281 0.053 0.241 0.066 0.003 0.046
-0.444 0.281 1.882 -0.200 0.245 0.203 -0.039 0.035
-0.033 0.053 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.315 0.241 0.245 0.208 1.528 0.034 0.028 0.131
-0.104 0.066 0.203 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3796.23776 61.54038 -2990.63631 -192.98783 2253.50754 1163.62811
Hartree 6005.78953 9642.13903 6506.62607 -315.89940 1151.84794 196.97602
E(xc) -2772.52873 -2774.46665 -2772.19031 1.00048 5.78283 5.12689
Local -10843.38642-18431.95590-12208.46245 535.96404 -3335.33662 -1266.96618
n-local -1259.94193 -1258.76167 -1257.93120 -7.83874 -0.00279 -5.01538
augment 137.02638 139.36695 140.82848 -0.40016 2.28258 0.06554
Kinetic 11609.37648 11705.59840 11662.66870 -18.72766 -80.11964 -86.23089
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6033727 -16.2403661 -18.7979357 1.1107310 -2.0381622 7.5841151
in kB -12.8490142 -10.6447343 -12.3210912 0.7280277 -1.3359117 4.9710019
external PRESSURE = -11.9382799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.908E+01 0.416E+01 0.612E+02 0.179E-11 -.131E-11 -.167E-11 -.913E+01 -.418E+01 -.612E+02 0.211E-01 -.259E-01 0.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63153 5.99244 11.89908 -0.039468 -0.124605 0.030085
0.32816 6.68719 12.46738 -0.085388 0.205234 -0.182291
0.41461 7.96517 11.88817 -0.010997 -0.127284 0.065321
12.80316 8.08225 10.88847 0.057150 -0.258049 0.211085
1.33943 8.90447 12.33061 -0.063708 0.160886 -0.137065
2.15196 8.49153 13.37692 0.080406 -0.167993 0.180056
2.04597 7.20449 0.46698 -0.009426 0.144932 -0.072409
1.13607 6.25682 0.01352 0.063832 -0.224763 0.192503
2.90133 7.17133 1.68455 -0.094578 0.162153 -0.211091
3.01623 9.31776 0.75125 -0.023494 0.044543 -0.078916
3.67025 9.06775 3.11459 -0.286214 -0.174252 0.225708
4.60040 10.09054 3.26353 0.194808 0.077431 -0.278805
4.69137 10.80358 4.45644 -0.242410 -0.094887 0.311808
3.83397 10.46666 5.51008 0.280912 0.174805 -0.223569
2.90942 9.42883 5.37131 -0.223922 -0.099169 0.236910
2.82083 8.72686 4.18608 0.251311 0.098927 -0.334918
4.48475 12.26805 7.02642 -0.130798 0.198331 0.089211
5.87177 12.37368 7.06266 0.037057 -0.219217 -0.102657
6.45555 0.02804 7.63471 -0.096134 0.241605 0.127326
5.64449 1.04011 8.16168 0.168206 -0.139561 -0.051331
4.25303 0.94232 8.08095 -0.042333 0.225031 0.119746
3.67679 13.29573 7.51278 0.037656 -0.280132 -0.137622
7.20609 2.06021 9.85954 -0.198252 0.351318 -0.104277
7.32449 3.43302 10.43221 -0.021736 -0.151288 -0.082100
6.36435 4.24357 9.82202 -0.079693 0.225147 0.007621
5.67205 3.45067 8.77737 0.725040 -0.281866 0.672345
6.15999 5.57783 10.17782 0.002860 -0.237504 -0.102941
7.03534 6.05593 11.14222 0.058997 0.172332 0.100198
8.01588 5.25378 11.72877 0.055006 -0.269841 -0.036379
8.18522 3.90499 11.41526 -0.000986 0.253300 0.092260
8.87479 6.10366 12.58730 -0.755922 0.233783 -0.589726
7.22845 7.45171 11.62893 0.172791 -0.246463 0.048461
9.29554 8.56247 12.58125 -0.290590 0.047509 -0.315174
10.26260 8.50359 0.07848 0.259761 -0.015198 0.251118
11.25705 9.47608 0.11341 -0.196831 0.024898 -0.197610
11.25457 10.53189 12.67317 0.260962 -0.044196 0.269115
10.22208 10.63568 11.74934 -0.262920 0.035559 -0.247173
9.23685 9.65135 11.69034 0.240597 -0.043930 0.228909
12.58686 11.97125 0.45340 -0.485070 0.097687 0.246007
0.44924 12.10531 0.80169 0.359211 -0.104237 -0.277376
0.77722 12.50102 2.10018 -0.431339 0.115065 0.326292
13.20950 12.80247 3.03091 0.555944 -0.072948 -0.298227
11.88336 12.77534 2.59558 -0.386702 0.124288 0.294414
11.55514 12.35034 1.32942 0.376275 -0.171475 -0.401860
12.56986 12.31705 5.32225 0.100100 0.171808 0.031086
12.62931 13.03257 6.60136 -0.202762 -0.056518 0.277065
0.21045 0.48301 6.50618 -0.028706 -0.108537 -0.216188
0.68569 0.53393 5.08271 0.396422 0.333507 -0.349243
0.63366 1.17233 7.63411 -0.076548 0.041265 0.359683
13.33775 0.96535 8.82456 0.188151 0.014385 -0.314190
12.17559 0.20133 8.79465 -0.023401 0.087459 0.257122
11.80369 12.89149 7.71212 0.185925 -0.041183 -0.377306
11.48555 0.30900 10.09121 -0.357578 -0.169644 0.061137
0.07317 1.49162 10.20240 -0.043311 0.027768 -0.032370
11.96011 1.47463 12.24929 -0.474405 -0.123386 -0.157601
10.60373 1.48633 12.64199 0.340479 0.132832 0.243798
10.21416 1.93324 0.44612 -0.343182 -0.177399 -0.336932
11.18143 2.39356 1.32843 0.462606 0.109936 0.175354
12.53239 2.36394 0.95975 -0.326855 -0.140117 -0.304436
12.92994 1.89192 13.16843 0.334377 0.141067 0.321276
9.79315 3.38667 3.08585 0.263135 -0.178002 0.219854
8.85129 4.02576 2.28471 -0.404454 0.278605 -0.134532
7.77787 4.71218 2.87323 0.343735 -0.242126 0.075689
7.65713 4.75065 4.26166 -0.225248 0.178310 -0.242600
8.59519 4.09547 5.05936 0.396304 -0.271796 0.134802
9.66175 3.40569 4.48371 -0.333033 0.217785 -0.081466
5.42207 5.37693 5.41945 0.155340 0.208937 0.069849
5.15270 6.51894 6.36606 -0.271509 0.015302 0.173164
6.25993 7.37271 6.36099 0.075311 -0.081454 -0.128542
7.19790 6.88175 5.33378 0.564587 0.267319 -0.268733
6.41384 8.45034 7.22443 -0.229054 0.089802 0.229674
5.34166 8.65925 8.08728 0.276431 -0.037635 -0.185551
4.18986 7.87466 8.04277 -0.093614 0.082550 0.118379
4.05730 6.77324 7.19841 0.211199 -0.073484 -0.183800
3.19049 8.50153 8.95143 -0.309174 -0.101737 0.065029
5.14964 9.75967 9.06124 -0.245192 -0.264056 -0.099578
3.08598 10.79193 10.02587 0.120850 -0.165536 -0.052401
1.72632 10.94241 9.74976 -0.234879 0.249225 0.057045
1.05511 12.11615 10.10097 0.069366 -0.253263 -0.088276
1.76116 13.19156 10.64168 -0.159357 0.191574 0.001026
3.08712 12.99871 11.03201 0.213044 -0.227864 -0.015993
3.74732 11.79649 10.74910 -0.127439 0.270852 0.086504
1.52060 3.64699 10.06470 -0.580309 -0.013845 -0.769493
0.11635 3.06786 10.20518 0.053987 -0.051869 0.191917
12.59167 3.59138 9.25532 -0.026956 0.244244 -0.371264
12.98636 4.31036 8.17028 0.077161 -0.272333 0.385295
0.92978 4.53106 7.87012 -0.422830 0.226856 -0.499008
1.87773 4.19106 8.75757 0.519153 -0.120904 0.407066
11.09889 5.87355 7.95375 -0.342434 -0.176580 0.780886
10.88752 6.99766 7.04336 0.077365 0.004213 -0.197532
11.53213 6.71151 5.82682 -0.073668 -0.036187 0.300529
12.31676 5.47046 6.02271 0.621487 -0.474687 -0.601404
11.40414 7.53680 4.71693 0.104403 -0.017452 -0.314388
10.64731 8.68288 4.92483 -0.091792 0.064927 0.218539
10.12538 9.01697 6.18081 0.066482 0.004608 -0.261646
10.20589 8.18157 7.27895 -0.077337 -0.016800 0.251429
9.35097 10.26283 6.05057 -0.309359 0.349214 0.436007
10.11136 9.66594 3.94948 0.026690 0.015522 -0.340930
8.62465 11.69470 4.16455 0.147479 0.123005 0.295422
7.83149 11.58412 3.02400 -0.139499 -0.118936 -0.248707
7.03418 12.65207 2.60782 0.096077 0.146450 0.204024
7.04002 0.37100 3.35858 -0.158950 -0.131776 -0.292417
7.87844 0.49408 4.46650 0.121576 0.156120 0.247808
8.67533 12.90754 4.87135 -0.101833 -0.119116 -0.194147
5.58714 1.72938 1.96148 0.031480 -0.025608 -0.371079
4.39696 2.45831 2.05648 0.135071 -0.084399 0.506430
3.75560 2.86786 0.89989 -0.087512 0.059342 -0.561110
4.31259 2.54924 13.10604 0.008288 -0.010113 0.427089
5.49826 1.81657 13.03508 -0.148173 0.082090 -0.483649
6.13570 1.41506 0.70822 0.111246 -0.078300 0.585017
12.08984 6.88271 10.98280 0.141895 0.117605 0.061783
3.40076 8.49074 1.84052 0.045689 0.046497 0.073329
6.20887 2.14880 8.84961 -0.044376 -0.032578 -0.029846
8.43229 7.44110 12.38223 0.063214 0.106256 0.057239
13.39911 13.01609 4.42480 -0.045223 0.035249 0.150566
12.30917 1.05211 10.93342 0.066514 0.018399 0.035688
6.73308 5.63131 4.91298 -0.005524 0.019113 0.034252
3.79001 9.66646 9.49181 -0.016283 0.034862 0.043256
12.06757 5.03559 7.36636 -0.098493 0.168924 -0.081837
9.32149 10.57802 4.69000 0.027111 -0.067780 -0.018884
3.80036 11.09567 6.72905 -0.013181 -0.028930 0.012768
12.20563 4.86940 12.14368 0.028861 0.056258 0.000672
12.55761 8.98476 10.10649 -0.034149 0.189865 -0.157212
3.10401 6.24237 2.44594 0.037639 -0.169705 0.153548
3.32444 10.49141 0.61320 -0.004307 -0.016688 0.003724
12.28887 11.47667 12.67071 0.003045 -0.027772 -0.051361
7.78760 1.05030 10.19928 0.153085 -0.299212 0.090896
4.82445 3.82257 7.99544 -0.591798 0.276269 -0.549626
9.78511 5.74639 13.29819 0.631297 -0.254408 0.495517
6.51618 8.41793 11.41869 -0.114939 0.199051 -0.039757
10.94154 2.76914 2.64064 -0.093447 0.022019 0.006650
11.96051 11.28634 5.08073 -0.092532 -0.140641 -0.013417
1.51864 1.27592 4.57745 -0.343088 -0.317649 0.204523
10.37157 13.31278 10.33983 0.290799 0.144449 -0.036951
2.27570 3.71875 11.02537 0.486125 0.031494 0.591345
1.25767 1.01348 10.84114 0.075912 -0.074979 -0.005786
4.72421 4.43119 5.13093 -0.146658 -0.181386 -0.050032
8.20035 7.44514 4.89084 -0.484565 -0.283201 0.209049
2.04716 8.09932 9.16006 0.246636 0.101273 -0.031841
5.96028 10.59484 9.40164 0.206727 0.215017 0.085174
6.20819 1.44199 3.16137 0.035933 0.000325 0.079190
10.54163 5.66489 9.04264 0.311484 0.129079 -0.619223
13.07534 4.90139 5.23918 -0.486960 0.372472 0.493963
8.79324 10.88607 6.96128 0.227867 -0.255852 -0.361841
10.25043 9.68485 2.73772 -0.017105 -0.014521 0.259966
1.37990 9.91428 11.92139 0.006879 -0.071336 0.042772
1.04296 5.26640 0.46933 -0.002640 0.104804 -0.056654
5.23735 10.36319 2.42114 -0.047451 -0.021098 0.058711
5.39615 11.62398 4.55697 0.060238 0.041476 -0.027761
2.22947 9.20933 6.19887 0.055102 0.022377 -0.053956
2.08309 7.93699 4.06519 -0.062036 -0.040621 0.033269
6.51479 11.56530 6.71681 -0.015913 0.038578 0.014990
7.53778 0.08748 7.72500 0.038944 -0.022920 -0.001192
3.62850 1.72736 8.50644 0.030001 -0.050460 -0.022973
2.59916 13.15002 7.50181 0.014102 0.030536 0.012405
5.39631 6.19230 9.70419 0.010550 0.034111 0.015543
8.96513 3.30075 11.87863 -0.011687 -0.029527 -0.014959
10.29001 7.69381 0.80269 -0.027518 0.044427 -0.058294
12.03134 9.43156 0.87470 0.038636 -0.006372 0.041779
10.17278 11.48536 11.06757 0.040509 -0.040807 0.054234
8.43522 9.74017 10.96182 -0.045560 0.008600 -0.056013
1.25023 11.84556 0.10309 -0.091167 0.023550 0.070646
1.81451 12.53574 2.42528 0.096928 -0.006584 -0.020112
11.08178 13.06865 3.27995 0.100058 -0.028890 -0.065605
10.52007 12.27843 1.00554 -0.072670 0.019117 0.030089
1.49549 1.83589 7.61098 0.033314 0.010887 -0.055656
10.94338 12.22296 7.73571 -0.054803 -0.014248 0.049703
9.84066 1.11623 11.96585 -0.090170 -0.044088 -0.063679
9.16267 1.89208 0.73657 0.071406 0.018130 0.025586
13.28763 2.68100 1.67424 0.091865 0.032500 0.077164
0.52094 1.85641 12.88523 -0.079386 -0.018210 -0.028998
8.97564 4.06686 1.20464 0.034405 -0.030978 0.052423
7.06386 5.24412 2.24877 -0.073686 0.053693 -0.044973
8.51240 4.14047 6.14844 -0.043744 0.031103 -0.025093
10.40849 2.90362 5.09533 0.064171 -0.039035 0.038568
7.28452 9.10253 7.23810 0.062001 0.014807 -0.030860
3.16541 6.15425 7.17595 -0.069832 -0.008670 0.024973
1.14895 10.14426 9.29169 0.012927 -0.023355 -0.007676
13.45682 12.13628 9.97076 0.006242 0.023602 0.006617
3.61912 0.32712 11.54812 -0.013429 0.022885 0.000358
4.78600 11.68094 11.04418 0.009712 -0.024362 -0.003550
13.25567 3.36705 11.25139 -0.004300 -0.030831 -0.060478
11.53277 3.42597 9.45203 0.017987 -0.020608 0.040021
1.19767 5.01111 6.92460 0.018357 -0.052528 0.082221
2.93494 4.40539 8.58523 -0.106462 -0.005583 -0.033944
11.83848 7.28729 3.74510 -0.033113 0.007530 0.076738
9.75606 8.42648 8.24440 0.026844 -0.006432 -0.073001
7.80804 10.64463 2.46740 0.011058 0.056372 0.056251
6.37857 12.53913 1.74751 -0.014819 -0.019920 -0.034800
7.86686 1.43212 5.02402 -0.011356 -0.074298 -0.066262
9.30664 13.00089 5.75111 0.011663 0.012821 0.030922
4.01069 2.70506 3.05028 0.014572 -0.007387 -0.098444
2.83414 3.44973 0.96887 0.027663 -0.009432 0.054913
5.91377 1.54000 12.06258 -0.009980 0.007257 0.086319
7.07338 0.86368 0.63943 -0.019607 0.010160 -0.055348
11.30590 6.63326 10.37272 -0.030232 -0.038760 -0.021575
3.79263 2.87532 12.21043 -0.026608 0.008702 -0.072308
-----------------------------------------------------------------------------------
total drift: -0.035168 -0.047316 0.028852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4172262953 eV
energy without entropy= -1428.4641690480 energy(sigma->0) = -1428.43287388
d Force =-0.8211390E-01[-0.226E+00, 0.618E-01] d Energy =-0.8208718E-01-0.267E-04
d Force =-0.4959719E+01[-0.565E+01,-0.427E+01] d Ewald =-0.4959521E+01-0.197E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.082087 1 .order 0.082114 -0.061837 0.226065
(g-gl).g = 0.618E-01 g.g = 0.618E-01 gl.gl = 0.000E+00
g(Force) = 0.618E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.21478 (harmonic = 0.21478) maximal distance =0.00186562
next E = -1428.505954 (d E = -0.00664)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.7685127E-01 (-0.6350046E+00)
number of electron 692.0000043 magnetization
augmentation part 29.5071690 magnetization
free energy = -0.142849408540E+04 energy without entropy= -0.142854250575E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1566558E-01 (-0.2235160E-01)
number of electron 692.0000042 magnetization
augmentation part 29.5068178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9487
0.9487
free energy = -0.142850975098E+04 energy without entropy= -0.142855701356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2877990E-02 (-0.8551804E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5065241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
1.0562 1.6340
free energy = -0.142850687299E+04 energy without entropy= -0.142855498326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.8787024E-03 (-0.3920905E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5059471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.1084 0.9846 0.8183
free energy = -0.142850599429E+04 energy without entropy= -0.142855382465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3345215E-04 (-0.9942661E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5063317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.3938 1.1102 1.1102 0.6682
free energy = -0.142850596083E+04 energy without entropy= -0.142855428453E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3099041E-05 (-0.1948942E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5063444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.2890 1.2276 1.2276 0.7271 0.7271
free energy = -0.142850595774E+04 energy without entropy= -0.142855425815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1021333E-04 (-0.3746201E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5062778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.4507 1.4124 1.4124 0.6634 0.8966 0.8966
free energy = -0.142850594752E+04 energy without entropy= -0.142855430293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.3095854E-05 (-0.1124767E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5062778 magnetization
free energy = -0.142850594443E+04 energy without entropy= -0.142855437577E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1322 2 -55.2196 3 -55.2390 4 -57.1552 5 -55.0784
6 -55.2853 7 -55.3017 8 -55.1854 9 -57.2268 10 -57.2435
11 -55.3398 12 -54.4182 13 -54.3011 14 -55.8532 15 -54.3539
16 -54.4716 17 -55.6681 18 -54.2456 19 -54.3444 20 -55.3909
21 -54.3977 22 -54.2382 23 -57.4143 24 -55.5217 25 -55.5170
26 -57.4569 27 -55.4213 28 -55.5267 29 -55.4903 30 -55.3413
31 -57.3851 32 -57.4361 33 -55.3069 34 -54.1098 35 -54.0634
36 -55.4205 37 -53.8702 38 -54.1335 39 -55.5602 40 -54.1258
41 -54.2947 42 -55.2431 43 -54.2531 44 -54.1144 45 -57.2920
46 -55.3197 47 -55.4015 48 -57.2870 49 -55.2679 50 -55.4703
51 -55.2428 52 -55.1879 53 -56.9318 54 -57.4797 55 -55.3606
56 -54.1947 57 -54.2791 58 -55.6858 59 -54.1654 60 -54.2586
61 -55.9656 62 -54.3698 63 -54.5482 64 -55.3892 65 -54.6540
66 -54.4991 67 -57.2017 68 -55.3751 69 -55.3776 70 -57.2642
71 -55.2189 72 -55.3230 73 -55.3687 74 -55.2986 75 -57.3099
76 -57.1630 77 -55.2984 78 -54.1603 79 -54.2139 80 -55.7401
81 -54.1279 82 -54.1803 83 -56.4349 84 -55.0146 85 -55.0214
86 -56.0340 87 -55.1720 88 -54.6058 89 -57.8546 90 -55.5857
91 -55.5925 92 -57.7019 93 -55.3961 94 -55.4266 95 -55.4083
96 -55.3870 97 -57.3330 98 -57.2743 99 -55.4389 100 -54.5334
101 -54.4222 102 -55.8512 103 -54.3027 104 -54.5139 105 -55.4406
106 -53.7688 107 -53.8326 108 -53.6376 109 -53.9613 110 -54.0271
111 -70.2542 112 -70.5983 113 -70.8857 114 -70.8430 115 -70.6751
116 -70.5550 117 -70.5819 118 -70.6831 119 -71.1848 120 -70.7870
121 -77.2508 122 -75.8231 123 -75.7964 124 -75.9254 125 -75.9777
126 -76.8397 127 -76.0913 128 -76.1835 129 -76.1324 130 -76.1439
131 -77.2965 132 -76.0727 133 -75.9214 134 -75.5172 135 -75.7453
136 -77.1709 137 -75.8348 138 -76.0002 139 -75.9997 140 -75.8740
141 -77.1003 142 -76.6664 143 -76.4148 144 -76.0425 145 -75.9588
146 -37.9278 147 -38.0799 148 -37.6075 149 -37.6198 150 -37.7415
151 -37.7545 152 -37.4674 153 -37.4928 154 -37.7333 155 -37.6382
156 -38.3833 157 -38.1915 158 -37.2580 159 -37.3877 160 -36.9348
161 -37.2605 162 -37.3158 163 -37.4072 164 -37.5570 165 -37.4222
166 -38.2754 167 -38.1056 168 -37.2405 169 -37.7035 170 -37.3985
171 -37.4193 172 -37.6053 173 -37.7085 174 -38.0190 175 -37.8556
176 -38.1673 177 -38.2552 178 -37.2535 179 -37.6625 180 -37.3554
181 -37.1858 182 -37.8594 183 -38.1020 184 -38.1673 185 -37.7233
186 -38.3164 187 -38.3545 188 -37.6769 189 -37.7221 190 -37.5766
191 -37.7957 192 -36.8618 193 -37.0238 194 -37.3178 195 -37.5559
196 -39.8247 197 -36.8042
E-fermi : -0.3727 XC(G=0): -7.3712 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9690 2.00000
2 -22.6450 2.00000
3 -22.6421 2.00000
4 -22.6294 2.00000
5 -22.6047 2.00000
6 -22.5504 2.00000
7 -22.5194 2.00000
8 -22.5086 2.00000
9 -22.4318 2.00000
10 -22.4248 2.00000
11 -22.3827 2.00000
12 -22.3704 2.00000
13 -22.3374 2.00000
14 -22.2515 2.00000
15 -22.2005 2.00000
16 -22.0933 2.00000
17 -22.0723 2.00000
18 -21.9526 2.00000
19 -21.9077 2.00000
20 -21.8715 2.00000
21 -21.8672 2.00000
22 -21.8414 2.00000
23 -21.7793 2.00000
24 -21.7203 2.00000
25 -21.4805 2.00000
26 -20.2626 2.00000
27 -19.9179 2.00000
28 -19.8549 2.00000
29 -19.8491 2.00000
30 -19.7627 2.00000
31 -19.7244 2.00000
32 -19.6968 2.00000
33 -19.6916 2.00000
34 -19.6461 2.00000
35 -19.3465 2.00000
36 -18.1547 2.00000
37 -18.0609 2.00000
38 -17.9626 2.00000
39 -17.9278 2.00000
40 -17.7136 2.00000
41 -17.2646 2.00000
42 -17.1142 2.00000
43 -17.0939 2.00000
44 -16.9521 2.00000
45 -16.8800 2.00000
46 -16.8260 2.00000
47 -16.7444 2.00000
48 -16.6685 2.00000
49 -16.5645 2.00000
50 -16.3790 2.00000
51 -16.0051 2.00000
52 -15.9259 2.00000
53 -15.8423 2.00000
54 -15.7349 2.00000
55 -15.5926 2.00000
56 -15.3430 2.00000
57 -15.2548 2.00000
58 -15.2199 2.00000
59 -15.0663 2.00000
60 -14.9815 2.00000
61 -14.9549 2.00000
62 -14.7588 2.00000
63 -14.7313 2.00000
64 -14.6977 2.00000
65 -14.4032 2.00000
66 -14.3096 2.00000
67 -14.2776 2.00000
68 -14.2038 2.00000
69 -14.1725 2.00000
70 -14.1538 2.00000
71 -14.0656 2.00000
72 -14.0152 2.00000
73 -13.9634 2.00000
74 -13.9534 2.00000
75 -13.9019 2.00000
76 -13.8433 2.00000
77 -13.6888 2.00000
78 -13.6123 2.00000
79 -13.4685 2.00000
80 -13.3672 2.00000
81 -13.0237 2.00000
82 -12.8903 2.00000
83 -12.8599 2.00000
84 -12.7567 2.00000
85 -12.6394 2.00000
86 -12.5536 2.00000
87 -12.5175 2.00000
88 -12.4934 2.00000
89 -12.4240 2.00000
90 -12.2680 2.00000
91 -12.1483 2.00000
92 -11.9799 2.00000
93 -11.9372 2.00000
94 -11.7077 2.00000
95 -11.6976 2.00000
96 -11.5940 2.00000
97 -11.4423 2.00000
98 -11.4255 2.00000
99 -11.3057 2.00000
100 -11.1800 2.00000
101 -11.1512 2.00000
102 -11.0483 2.00000
103 -11.0203 2.00000
104 -10.9756 2.00000
105 -10.9531 2.00000
106 -10.8765 2.00000
107 -10.8172 2.00000
108 -10.6722 2.00000
109 -10.6272 2.00000
110 -10.5483 2.00000
111 -10.5276 2.00000
112 -10.5094 2.00000
113 -10.3964 2.00000
114 -10.3524 2.00000
115 -10.3111 2.00000
116 -10.2507 2.00000
117 -10.2450 2.00000
118 -10.1730 2.00000
119 -10.1634 2.00000
120 -10.0721 2.00000
121 -10.0328 2.00000
122 -9.9829 2.00000
123 -9.8977 2.00000
124 -9.7765 2.00000
125 -9.6917 2.00000
126 -9.5499 2.00000
127 -9.4484 2.00000
128 -9.3954 2.00000
129 -9.3033 2.00000
130 -9.1927 2.00000
131 -9.1555 2.00000
132 -9.0998 2.00000
133 -9.0794 2.00000
134 -9.0253 2.00000
135 -8.9172 2.00000
136 -8.8388 2.00000
137 -8.7974 2.00000
138 -8.7794 2.00000
139 -8.7599 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 900.29908 900.29908 900.29908
Ewald -3805.12210 63.41790 -2987.63961 -196.99309 2260.25686 1108.26279
Hartree 6000.55677 9640.74872 6510.07325 -318.70425 1152.43854 191.11490
E(xc) -2772.48132 -2774.39865 -2772.14753 0.99630 5.80043 4.98827
Local -10830.22154-18431.51953-12215.22363 542.46013 -3341.21020 -1218.70661
n-local -1259.95220 -1258.62572 -1257.82828 -7.96293 -0.09854 -4.35206
augment 137.06228 139.36038 140.82450 -0.38791 2.27714 0.19552
Kinetic 11609.22439 11704.53131 11662.76376 -18.46222 -80.50174 -83.58897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6346416 -16.1865013 -18.8784559 0.9460432 -1.0375241 -2.0861564
in kB -13.5249585 -10.6094287 -12.3738680 0.6200832 -0.6800443 -1.3673694
external PRESSURE = -12.1694184 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.711E+02 -.843E+01 -.317E+02 0.769E+02 0.819E+01 0.303E+02 -.578E+01 0.227E+00 0.132E+01 -.928E-03 0.148E-03 0.107E-02
0.116E+02 -.720E+01 0.423E+02 -.108E+02 0.749E+01 -.482E+02 -.736E+00 -.316E+00 0.589E+01 0.351E-03 -.429E-03 -.343E-03
0.484E+02 -.337E+02 0.471E+02 -.522E+02 0.365E+02 -.504E+02 0.383E+01 -.282E+01 0.331E+01 0.255E-03 -.204E-03 -.428E-03
-.194E+01 0.145E+02 -.594E+02 0.146E+01 -.142E+02 0.651E+02 0.440E+00 -.224E+00 -.569E+01 0.705E-03 -.299E-03 0.332E-03
-.374E+02 0.287E+02 -.384E+02 0.414E+02 -.313E+02 0.416E+02 -.397E+01 0.266E+01 -.319E+01 0.744E-03 -.208E-03 -.788E-04
-.403E+02 -.251E+02 -.980E+01 0.450E+02 0.287E+02 0.990E+01 -.473E+01 -.361E+01 -.112E+00 0.703E-03 0.781E-04 -.769E-04
0.555E+02 0.319E+02 0.184E+02 -.604E+02 -.353E+02 -.185E+02 0.486E+01 0.339E+01 0.123E+00 -.490E-03 -.524E-03 -.241E-03
0.414E+02 0.308E+02 0.388E+02 -.446E+02 -.352E+02 -.412E+02 0.323E+01 0.443E+01 0.244E+01 -.881E-03 -.283E-03 -.239E-03
0.477E+02 0.296E+02 0.116E+02 -.536E+02 -.296E+02 -.124E+02 0.588E+01 0.462E-01 0.846E+00 -.149E-02 0.538E-03 0.388E-04
-.455E+02 -.330E+02 -.477E+02 0.483E+02 0.373E+02 0.505E+02 -.282E+01 -.425E+01 -.279E+01 0.514E-03 0.849E-03 0.920E-03
-.679E+02 -.699E+01 -.524E+02 0.736E+02 0.632E+01 0.540E+02 -.574E+01 0.655E+00 -.156E+01 0.946E-03 0.268E-03 0.687E-03
0.651E+01 -.259E+02 -.575E+02 -.825E+01 0.276E+02 0.627E+02 0.171E+01 -.166E+01 -.519E+01 -.789E-03 -.190E-03 0.196E-03
0.733E+02 0.117E+02 0.198E+00 -.791E+02 -.125E+02 0.938E+00 0.574E+01 0.801E+00 -.110E+01 -.496E-03 -.509E-04 -.825E-04
-.337E+02 -.270E+02 0.654E+02 0.352E+02 0.295E+02 -.705E+02 -.151E+01 -.249E+01 0.515E+01 -.826E-03 -.622E-03 -.483E-03
-.413E+02 -.186E+02 0.138E+02 0.470E+02 0.197E+02 -.148E+02 -.577E+01 -.111E+01 0.955E+00 -.341E-03 -.281E-03 -.141E-03
-.408E+02 0.217E+02 0.635E+02 0.432E+02 -.231E+02 -.688E+02 -.233E+01 0.136E+01 0.526E+01 0.136E-03 -.398E-03 -.509E-04
0.241E+02 -.180E+02 -.571E+02 -.265E+02 0.194E+02 0.624E+02 0.241E+01 -.138E+01 -.524E+01 0.640E-04 -.322E-03 0.166E-03
0.229E+02 0.497E+02 0.548E+02 -.230E+02 -.547E+02 -.578E+02 0.569E-01 0.503E+01 0.300E+01 0.234E-03 0.311E-03 -.123E-03
0.380E+02 0.214E+02 0.613E+02 -.415E+02 -.220E+02 -.658E+02 0.351E+01 0.619E+00 0.461E+01 0.197E-03 0.256E-03 0.127E-04
-.141E+00 -.462E+02 -.370E+02 0.318E-01 0.512E+02 0.399E+02 0.101E+00 -.506E+01 -.295E+01 0.516E-03 -.196E-03 -.330E-04
-.277E+02 -.340E+02 -.466E+02 0.310E+02 0.345E+02 0.514E+02 -.333E+01 -.490E+00 -.475E+01 0.420E-03 0.227E-03 -.566E-04
0.379E+02 -.161E+02 -.446E+02 -.400E+02 0.174E+02 0.500E+02 0.208E+01 -.136E+01 -.536E+01 -.753E-03 -.515E-03 -.198E-03
0.441E+02 -.293E+02 -.178E+02 -.489E+02 0.324E+02 0.183E+02 0.484E+01 -.309E+01 -.402E+00 -.386E-03 -.439E-03 0.492E-03
-.143E+02 0.261E+02 0.248E+02 0.165E+02 -.276E+02 -.299E+02 -.220E+01 0.151E+01 0.509E+01 0.736E-03 0.472E-03 0.387E-03
-.397E+02 0.358E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.495E+01 0.293E+01 0.442E+00 0.451E-03 0.128E-03 -.476E-04
0.560E+02 0.232E+01 0.317E+02 -.615E+02 -.414E+01 -.360E+02 0.556E+01 0.182E+01 0.429E+01 -.616E-03 -.515E-03 -.994E-04
0.961E+01 -.182E+02 0.176E+02 -.125E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.483E+01 0.309E-03 0.221E-03 0.546E-03
-----------------------------------------------------------------------------------------------
0.858E+01 0.477E+01 0.604E+02 0.110E-11 -.679E-12 0.108E-11 -.860E+01 -.484E+01 -.604E+02 -.114E-01 0.893E-02 -.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63076 5.99187 11.89877 0.005370 -0.016871 0.012462
0.32805 6.68880 12.46612 -0.015278 0.010969 -0.012059
0.41430 7.96400 11.88804 0.003868 -0.002205 0.017058
12.80211 8.08050 10.88850 0.031291 -0.019614 0.043609
1.33863 8.90596 12.32866 0.002540 0.004196 0.010324
2.15256 8.49009 13.37795 0.004688 -0.006892 0.017975
2.04648 7.20536 0.46625 -0.012314 0.013591 -0.000618
1.13731 6.25450 0.01549 -0.013101 -0.000488 0.000317
2.90175 7.17223 1.68414 -0.031293 0.012102 -0.036978
3.01667 9.31812 0.75135 -0.014909 0.004283 -0.022266
3.66816 9.06658 3.11818 -0.021089 -0.014349 -0.028645
4.60106 10.09089 3.26307 0.030225 0.012721 -0.049566
4.68921 10.80300 4.45992 -0.006516 -0.008537 -0.006340
3.83633 10.46772 5.50802 0.013214 0.015922 -0.004441
2.90849 9.42801 5.37142 -0.030499 -0.006746 0.048524
2.82300 8.72749 4.18276 0.009506 0.007533 -0.002153
4.48335 12.26960 7.02740 0.001565 0.014334 0.001021
5.87128 12.37244 7.06210 0.019305 -0.021346 -0.010272
6.45467 0.03057 7.63575 -0.002544 -0.001228 0.005628
5.64547 1.03910 8.16062 0.017615 -0.008146 0.011548
4.25280 0.94338 8.08131 -0.006005 0.025735 0.017759
3.67677 13.29308 7.51158 0.008709 -0.005391 -0.003335
7.20613 2.06173 9.85963 -0.039536 0.042462 -0.020792
7.32503 3.43172 10.43241 -0.016737 -0.005760 -0.022301
6.36302 4.24460 9.82173 0.010127 0.025966 0.007308
5.67415 3.44912 8.77901 0.105926 -0.023793 0.106089
6.15842 5.57562 10.17576 0.034556 -0.005129 0.020997
7.03470 6.05732 11.14279 0.026049 0.007718 0.009786
8.01669 5.25216 11.72881 -0.004519 -0.024733 -0.008663
8.18678 3.90716 11.41751 -0.032580 0.009965 -0.025769
8.87285 6.10497 12.58545 -0.115570 0.020230 -0.082868
7.22814 7.45056 11.62873 0.046643 -0.029544 0.016576
9.29339 8.56311 12.57864 -0.015780 -0.001630 -0.012040
10.26555 8.50360 0.08127 -0.008178 -0.003135 -0.006069
11.25703 9.47611 0.11328 -0.041348 0.005144 -0.040399
11.25656 10.53116 12.67474 0.013755 0.004987 0.024090
10.21887 10.63589 11.74665 0.012156 0.003154 0.004834
9.23712 9.65096 11.69101 0.045737 -0.003027 0.035543
12.58295 11.97255 0.45548 -0.024718 -0.004222 0.013291
0.45108 12.10536 0.80086 0.037517 -0.024136 -0.043146
0.77420 12.50240 2.10450 -0.033267 -0.003310 -0.016121
13.21439 12.80157 3.02952 0.018161 0.002011 -0.039327
11.88103 12.77582 2.59613 -0.033655 0.017361 0.053205
11.55755 12.34848 1.32456 0.034097 0.002141 0.011993
12.57050 12.31794 5.32205 0.009633 0.019513 0.008394
12.62757 13.03247 6.60216 -0.007039 -0.009746 0.044380
0.20961 0.48263 6.50606 0.011435 -0.015527 -0.043573
0.68714 0.53530 5.08216 0.054658 0.044443 -0.066978
0.63186 1.17319 7.63956 0.019477 -0.009597 -0.033752
13.33781 0.96655 8.82298 0.040776 -0.021201 -0.035405
12.17484 0.20202 8.79527 0.010374 0.003527 0.041577
11.80569 12.89073 7.70697 -0.000252 0.007733 0.024686
11.48425 0.30756 10.08939 -0.050376 -0.006939 0.052326
0.07287 1.49287 10.20310 -0.012183 -0.018860 -0.023083
11.95607 1.47430 12.24804 -0.018381 -0.017793 -0.002702
10.60593 1.48688 12.64235 0.028945 0.016907 0.043264
10.21226 1.93139 0.44199 -0.031315 0.002320 0.016485
11.18497 2.39494 1.33015 0.025325 -0.006080 -0.002526
12.53030 2.36347 0.95879 -0.028115 -0.019687 -0.044777
12.93201 1.89374 13.17271 0.027343 -0.008236 -0.021921
9.79530 3.38530 3.08762 0.013595 -0.010267 0.008485
8.84724 4.02852 2.28358 -0.003521 0.003220 -0.003498
7.77992 4.71088 2.87268 0.032009 -0.025250 0.026661
7.65511 4.75209 4.25947 -0.004017 0.005841 -0.006615
8.59949 4.09252 5.06014 -0.004401 0.003319 0.011624
9.66053 3.40646 4.48362 -0.046915 0.031017 -0.014016
5.42299 5.37787 5.41950 0.015984 0.023614 0.012049
5.15131 6.51900 6.36688 -0.031095 0.002678 0.021581
6.26051 7.37255 6.36034 0.003839 -0.013527 -0.013225
7.20010 6.88359 5.33331 0.081198 0.020160 -0.051756
6.41111 8.45166 7.22747 0.006676 -0.009674 -0.014752
5.34301 8.65963 8.08584 0.031800 -0.015807 -0.010555
4.18936 7.87471 8.04333 -0.010179 0.017375 0.014583
4.06004 6.77205 7.19605 -0.011506 0.009284 0.009977
3.18971 8.49996 8.95059 -0.053539 0.006235 0.029242
5.14870 9.75915 9.06068 -0.027090 -0.044805 -0.009351
3.08750 10.79041 10.02500 -0.002186 -0.007287 0.005968
1.72402 10.94371 9.74985 -0.007426 0.029856 0.011059
1.05496 12.11384 10.10001 0.017746 -0.010641 -0.000176
1.76011 13.19283 10.64169 -0.016146 0.022243 0.001340
3.08998 12.99704 11.03213 -0.009386 -0.016994 -0.005551
3.74765 11.79903 10.75022 -0.032908 0.007548 -0.003727
1.51772 3.64648 10.06116 -0.060030 0.008083 -0.085792
0.11747 3.06791 10.20704 -0.010846 -0.012202 0.001887
12.59074 3.59360 9.25135 0.014578 0.006909 0.002544
12.98649 4.30838 8.17240 0.013429 -0.017349 0.038857
0.92536 4.53210 7.86711 0.003615 0.026239 -0.041859
1.88090 4.18918 8.76137 0.043248 0.012809 0.007240
11.09777 5.87212 7.95613 -0.052943 -0.009482 0.124265
10.88804 6.99738 7.04132 0.005418 0.005950 -0.000647
11.53106 6.71158 5.82958 0.006315 -0.009014 0.007147
12.31865 5.46825 6.02085 0.099683 -0.059924 -0.096122
11.40405 7.53719 4.71564 0.024607 -0.012044 -0.041249
10.64640 8.68373 4.92768 0.000026 -0.004403 -0.012666
10.12618 9.01639 6.17934 -0.001744 0.012826 -0.026110
10.20643 8.18054 7.28033 -0.028116 0.017969 0.025907
9.35035 10.26406 6.05184 -0.054334 0.051159 0.066760
10.11089 9.66697 3.94854 0.015727 -0.017537 -0.054818
8.62641 11.69556 4.16697 -0.005985 0.008491 0.012285
7.82999 11.58348 3.02116 0.002698 -0.012322 0.008226
7.03356 12.65334 2.60772 0.032628 0.006495 0.047080
7.03866 0.36965 3.35648 -0.006039 -0.000137 -0.018667
7.88027 0.49511 4.46930 -0.012696 0.011725 -0.006665
8.67589 12.90657 4.87133 -0.033563 -0.006116 -0.041634
5.58740 1.72961 1.95851 0.000841 -0.010224 -0.021460
4.39852 2.45738 2.05913 -0.003029 0.001019 0.052611
3.75494 2.86826 0.89422 -0.002392 0.003346 -0.005408
4.31164 2.54990 13.10834 0.020605 -0.015372 0.044443
5.49632 1.81780 13.03224 0.007683 -0.008023 -0.043040
6.13647 1.41471 0.71408 0.005742 -0.008160 0.005976
12.08907 6.88434 10.98165 0.047871 -0.007061 0.037363
3.40221 8.49084 1.84351 -0.019073 0.009209 -0.042656
6.20858 2.14900 8.84876 -0.005300 -0.012434 0.008823
8.43310 7.44222 12.38256 -0.004971 -0.001582 0.004472
13.39971 13.01562 4.42750 -0.022416 0.017377 -0.021829
12.30981 1.05309 10.93382 0.004155 -0.017695 -0.004084
6.73242 5.63160 4.91325 0.010932 -0.000312 0.003685
3.79134 9.66682 9.49092 -0.034231 0.005384 0.030576
12.06571 5.03656 7.36612 0.017797 0.015670 -0.011950
9.32218 10.57776 4.68958 -0.008026 -0.010318 0.006403
3.80059 11.09562 6.72794 -0.008246 -0.005534 0.022172
12.20584 4.86987 12.14355 0.002979 0.004769 0.002637
12.55640 8.98637 10.10478 0.019276 0.006864 0.002044
3.10497 6.24082 2.44754 -0.011569 -0.001932 -0.001966
3.32452 10.49138 0.61332 -0.002863 -0.005022 -0.001959
12.28727 11.47567 12.67093 0.034276 0.014926 -0.017793
7.78985 1.04805 10.20074 -0.016251 -0.015446 -0.012074
4.81831 3.82458 7.98983 0.006781 0.013990 0.004256
9.79141 5.74440 13.30309 -0.002210 -0.010853 -0.000400
6.51409 8.41916 11.41800 0.017138 0.018539 0.004524
10.94223 2.76954 2.64253 -0.035530 -0.003282 -0.035039
11.96027 11.28524 5.07975 -0.015740 -0.009113 0.018050
1.51526 1.27340 4.58020 -0.004362 -0.017088 -0.011828
10.37490 13.31350 10.33769 -0.005848 0.016676 0.035801
2.28008 3.71961 11.03100 0.008399 -0.011826 0.003973
1.25995 1.01234 10.84316 -0.024332 -0.002539 -0.044251
4.72357 4.42947 5.13036 -0.017825 -0.001658 0.002095
8.19551 7.44328 4.89332 -0.009059 -0.024486 -0.004071
2.05000 8.09949 9.15877 -0.001684 0.020834 0.019752
5.96222 10.59720 9.40304 -0.000180 -0.005148 -0.011450
6.20876 1.44108 3.16231 -0.003326 0.020107 0.000106
10.54515 5.66536 9.03582 -0.003426 0.019385 0.003309
13.07078 4.90481 5.24444 -0.014731 0.013167 0.002413
8.79578 10.88308 6.95689 -0.003735 0.005945 0.013009
10.24927 9.68568 2.74016 0.020275 -0.020613 0.005489
1.37961 9.91422 11.92115 0.006768 -0.014110 0.014796
1.04321 5.26710 0.46917 -0.005793 0.008380 -0.009061
5.23544 10.36242 2.42378 0.029279 0.011565 -0.041195
5.39611 11.62463 4.55765 0.013966 -0.004547 -0.020682
2.23166 9.21000 6.19612 -0.033392 -0.008736 0.044874
2.08324 7.93645 4.06438 -0.016408 0.002818 0.024135
6.51393 11.56609 6.71719 0.014859 -0.007582 -0.004424
7.53834 0.08799 7.72500 -0.003550 -0.015742 -0.000376
3.62960 1.72627 8.50574 -0.016319 0.011713 0.009129
2.59935 13.14939 7.50149 -0.001078 0.020234 0.009226
5.39432 6.19298 9.70291 0.043545 -0.006973 0.030046
8.96700 3.29989 11.87975 -0.041134 0.011153 -0.026135
10.29073 7.69382 0.80320 -0.020973 0.009098 -0.022892
12.03399 9.43131 0.87743 -0.047063 0.004187 -0.047599
10.17196 11.48544 11.06728 0.025672 -0.010422 0.017956
8.43257 9.74063 10.95977 0.045565 -0.007804 0.030814
1.24765 11.84642 0.10524 0.033368 -0.012271 -0.029139
1.81591 12.53611 2.42681 -0.008283 -0.008660 -0.036181
11.08395 13.06779 3.27786 -0.023228 0.011548 0.028830
10.51832 12.27794 1.00409 0.020702 0.014384 0.036530
1.49494 1.83591 7.61197 0.018658 0.002216 -0.032699
10.94339 12.22259 7.73484 -0.012186 0.004694 0.028783
9.83877 1.11540 11.96396 0.020239 0.008088 0.026113
9.16456 1.89184 0.73527 -0.024198 0.008757 0.032460
13.28962 2.68190 1.67609 -0.021891 -0.012222 -0.022292
0.51917 1.85692 12.88672 0.019829 -0.014366 -0.036635
8.97464 4.06744 1.20540 0.027883 -0.019003 -0.004505
7.06224 5.24538 2.24688 0.018185 -0.014973 0.029688
8.51355 4.13980 6.14796 -0.033139 0.020770 0.004542
10.41009 2.90237 5.09736 -0.019999 0.017828 -0.034233
7.28432 9.10289 7.23857 0.017749 -0.004167 -0.016394
3.16588 6.15374 7.17540 -0.024763 0.008721 0.016847
1.14777 10.14331 9.29099 0.027228 0.015206 0.013166
13.45621 12.13571 9.97062 0.014312 0.017008 0.004500
3.62018 0.32781 11.54888 -0.025225 -0.009789 -0.015599
4.78779 11.68138 11.04483 -0.035285 -0.014276 -0.014183
13.25695 3.36681 11.25002 -0.027368 -0.002128 0.015622
11.53372 3.42673 9.45085 -0.015652 -0.020356 0.033152
1.19654 5.01062 6.92581 0.027123 -0.001563 -0.007120
2.93422 4.40494 8.58650 -0.008185 0.008023 -0.033286
11.83747 7.28818 3.74773 0.013398 -0.016731 -0.037744
9.75732 8.42573 8.24173 -0.020120 0.014235 0.039521
7.80793 10.64476 2.46706 0.005098 0.009297 0.018744
6.37628 12.53903 1.74473 0.044697 -0.001714 0.050089
7.86713 1.43139 5.02416 -0.007964 -0.000636 -0.017260
9.30858 13.00107 5.75357 -0.037559 -0.000906 -0.044582
4.01201 2.70403 3.04823 -0.024196 0.019741 0.021069
2.83443 3.44916 0.96754 -0.000499 0.009840 0.039344
5.91245 1.54093 12.06421 0.025410 -0.017730 -0.015378
7.07308 0.86384 0.64060 0.002244 -0.001206 -0.036040
11.30338 6.63289 10.37078 0.045357 -0.000677 0.035442
3.79149 2.87642 12.20873 0.018214 -0.021036 0.020012
-----------------------------------------------------------------------------------
total drift: -0.029144 -0.063491 0.042291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5059444258 eV
energy without entropy= -1428.5543757689 energy(sigma->0) = -1428.52208821
d Force = 0.8874628E-01[-0.169E-04, 0.178E+00] d Energy = 0.8871813E-01 0.281E-04
d Force = 0.4010371E+01[ 0.359E+01, 0.443E+01] d Ewald = 0.4010270E+01 0.100E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4005933E-02 (-0.1478606E+00)
number of electron 692.0000046 magnetization
augmentation part 29.5084153 magnetization
free energy = -0.142850995345E+04 energy without entropy= -0.142855833527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2960314E-02 (-0.3913767E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5087601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
0.8103
free energy = -0.142851291377E+04 energy without entropy= -0.142856175766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4340254E-03 (-0.1398484E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5086896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
0.9263 1.6495
free energy = -0.142851247974E+04 energy without entropy= -0.142856112248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.6826517E-04 (-0.1186022E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5085356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.2205 0.8618 0.8618
free energy = -0.142851241148E+04 energy without entropy= -0.142856109569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2419765E-06 (-0.1826120E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5084956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.3823 0.9293 0.9293 0.7563
free energy = -0.142851241124E+04 energy without entropy= -0.142856102462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1866785E-05 (-0.3614975E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5084956 magnetization
free energy = -0.142851240937E+04 energy without entropy= -0.142856113137E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1309 2 -55.2178 3 -55.2387 4 -57.1554 5 -55.0772
6 -55.2835 7 -55.3011 8 -55.1848 9 -57.2261 10 -57.2407
11 -55.3425 12 -54.4223 13 -54.3038 14 -55.8554 15 -54.3576
16 -54.4742 17 -55.6700 18 -54.2485 19 -54.3476 20 -55.3975
21 -54.4010 22 -54.2398 23 -57.4115 24 -55.5235 25 -55.5202
26 -57.4521 27 -55.4230 28 -55.5281 29 -55.4930 30 -55.3438
31 -57.3821 32 -57.4351 33 -55.3109 34 -54.1107 35 -54.0615
36 -55.4177 37 -53.8703 38 -54.1341 39 -55.5581 40 -54.1242
41 -54.2916 42 -55.2388 43 -54.2514 44 -54.1116 45 -57.2878
46 -55.3179 47 -55.3980 48 -57.2902 49 -55.2659 50 -55.4668
51 -55.2374 52 -55.1845 53 -56.9309 54 -57.4796 55 -55.3593
56 -54.1941 57 -54.2791 58 -55.6865 59 -54.1651 60 -54.2596
61 -55.9637 62 -54.3671 63 -54.5447 64 -55.3859 65 -54.6523
66 -54.4968 67 -57.1998 68 -55.3735 69 -55.3744 70 -57.2671
71 -55.2178 72 -55.3220 73 -55.3655 74 -55.2963 75 -57.3076
76 -57.1600 77 -55.2916 78 -54.1526 79 -54.2078 80 -55.7353
81 -54.1230 82 -54.1737 83 -56.4301 84 -55.0115 85 -55.0134
86 -56.0243 87 -55.1673 88 -54.6013 89 -57.8603 90 -55.5862
91 -55.5919 92 -57.7071 93 -55.3965 94 -55.4264 95 -55.4079
96 -55.3873 97 -57.3359 98 -57.2790 99 -55.4362 100 -54.5307
101 -54.4205 102 -55.8492 103 -54.3032 104 -54.5103 105 -55.4470
106 -53.7736 107 -53.8367 108 -53.6420 109 -53.9650 110 -54.0313
111 -70.2588 112 -70.6003 113 -70.9016 114 -70.8610 115 -70.6673
116 -70.5556 117 -70.5790 118 -70.6781 119 -71.1597 120 -70.7734
121 -77.2507 122 -75.8235 123 -75.7943 124 -75.9241 125 -75.9750
126 -76.8366 127 -76.0802 128 -76.1618 129 -76.1127 130 -76.1337
131 -77.2958 132 -76.0647 133 -75.9372 134 -75.5197 135 -75.7354
136 -77.1718 137 -75.8285 138 -76.0138 139 -76.0015 140 -75.8684
141 -77.1072 142 -76.6901 143 -76.4394 144 -76.0551 145 -75.9734
146 -37.9284 147 -38.0742 148 -37.6009 149 -37.6191 150 -37.7334
151 -37.7491 152 -37.4702 153 -37.4969 154 -37.7295 155 -37.6341
156 -38.3899 157 -38.1970 158 -37.2623 159 -37.3979 160 -36.9387
161 -37.2683 162 -37.3082 163 -37.4069 164 -37.5558 165 -37.4235
166 -38.2731 167 -38.1038 168 -37.2428 169 -37.7021 170 -37.4033
171 -37.4153 172 -37.5987 173 -37.7127 174 -38.0200 175 -37.8574
176 -38.1681 177 -38.2538 178 -37.2556 179 -37.6571 180 -37.3573
181 -37.1859 182 -37.8444 183 -38.0810 184 -38.1713 185 -37.7280
186 -38.3109 187 -38.3448 188 -37.6832 189 -37.7308 190 -37.5768
191 -37.8021 192 -36.8614 193 -37.0232 194 -37.3200 195 -37.5567
196 -39.8367 197 -36.8060
E-fermi : -0.3753 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6547 2.00000
3 -22.6397 2.00000
4 -22.6369 2.00000
5 -22.5930 2.00000
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344 -0.6269 2.07059
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349 0.8088 -0.00000
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351 1.0482 -0.00000
352 1.1756 -0.00000
353 1.6276 -0.00000
354 1.6394 -0.00000
355 1.8005 -0.00000
356 1.8244 -0.00000
357 1.8760 -0.00000
358 1.9281 -0.00000
359 1.9483 -0.00000
360 2.1373 -0.00000
361 2.2005 -0.00000
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363 2.9421 -0.00000
364 3.0382 -0.00000
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380 3.8032 -0.00000
381 3.8472 -0.00000
382 4.0133 -0.00000
383 4.0984 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.453 -0.031 -0.318 -0.106 -0.003 -0.071
-4.359 2.234 0.286 0.052 0.243 0.067 0.003 0.046
-0.453 0.286 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.398 0.207 -0.039 0.119 0.027
-0.318 0.243 0.247 0.207 1.528 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3801.33770 64.32010 -2988.85889 -191.87470 2261.47400 1109.86325
Hartree 6003.77197 9642.53823 6508.38906 -316.45727 1152.58030 189.82510
E(xc) -2772.54476 -2774.46565 -2772.20469 1.00400 5.80474 4.97661
Local -10837.10293-18434.36692-12212.06361 535.64591 -3342.36203 -1218.23716
n-local -1260.06617 -1258.66572 -1257.95588 -7.98526 -0.09074 -4.61300
augment 137.05873 139.36177 140.81382 -0.39339 2.27643 0.21422
Kinetic 11609.73469 11704.94506 11662.97008 -18.84147 -80.88624 -81.14516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1870949 -16.0340448 -18.6110382 1.0978199 -1.2035339 0.8838595
in kB -13.2316144 -10.5095012 -12.1985894 0.7195651 -0.7888553 0.5793250
external PRESSURE = -11.9799016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.901E+01 0.474E+01 0.601E+02 0.131E-11 -.782E-13 0.298E-12 -.903E+01 -.479E+01 -.601E+02 0.286E-02 0.109E-02 -.758E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63122 5.99137 11.89938 0.024355 -0.000256 0.022003
0.32746 6.68875 12.46602 0.012255 0.021285 0.007050
0.41455 7.96428 11.88877 0.010551 -0.011831 0.027446
12.80371 8.08025 10.89027 0.003347 0.026089 -0.014762
1.33898 8.90566 12.32969 -0.009407 0.017536 -0.013912
2.15256 8.49026 13.37836 -0.010184 -0.018528 -0.000106
2.04582 7.20564 0.46645 -0.035761 0.002705 -0.029377
1.13639 6.25520 0.01489 0.009850 -0.033656 0.038055
2.90035 7.17244 1.68276 -0.008665 -0.012029 0.003743
3.01592 9.31818 0.75041 -0.005607 0.005621 -0.019638
3.66795 9.06636 3.11590 -0.031504 0.010760 0.056605
4.60209 10.09130 3.26119 -0.002241 -0.023095 -0.062632
4.68961 10.80283 4.45858 -0.040644 -0.019381 0.043315
3.83613 10.46804 5.50848 0.017730 0.001130 -0.030840
2.90754 9.42799 5.37336 -0.020388 -0.008961 0.018336
2.82271 8.72760 4.18370 0.045138 0.027695 -0.058516
4.48385 12.26970 7.02714 -0.011332 0.022297 0.019472
5.87222 12.37196 7.06185 -0.015647 -0.029969 -0.016864
6.45484 0.02973 7.63565 -0.013648 0.039696 0.026989
5.64588 1.03908 8.16142 -0.012626 -0.035615 -0.014162
4.25263 0.94409 8.08192 0.010539 0.027229 0.018360
3.67713 13.29368 7.51182 0.008563 -0.021793 -0.011565
7.20451 2.06298 9.85876 0.036623 -0.077600 0.017669
7.32418 3.43189 10.43144 0.010474 -0.016032 0.000333
6.36384 4.24533 9.82212 0.017607 0.033354 0.027632
5.67780 3.44863 8.78282 -0.117208 0.039625 -0.108543
6.16031 5.57610 10.17725 -0.004009 -0.025823 -0.025989
7.03596 6.05721 11.14301 0.007104 0.033729 0.010885
8.01625 5.25166 11.72844 -0.026145 -0.043142 -0.035127
8.18497 3.90689 11.41576 0.011222 0.022921 0.022503
8.86876 6.10539 12.58266 0.121174 -0.045793 0.090611
7.23014 7.44972 11.62947 -0.063604 0.080927 -0.028832
9.29341 8.56285 12.57896 -0.042147 -0.008702 -0.039042
10.26430 8.50347 0.08016 0.031659 -0.005522 0.034875
11.25535 9.47631 0.11168 -0.035040 -0.007364 -0.023648
11.25650 10.53159 12.67523 0.062976 0.042320 0.004074
10.22036 10.63595 11.74768 -0.027048 0.010201 -0.030604
9.23890 9.65096 11.69225 0.036889 -0.005938 0.029144
12.58316 11.97197 0.45537 -0.016587 0.023977 0.043256
0.45204 12.10437 0.79937 0.029631 -0.025860 -0.057742
0.77379 12.50184 2.10250 -0.048744 0.009458 0.025813
13.21361 12.80193 3.02835 0.057627 -0.005465 -0.027017
11.88039 12.77638 2.59812 -0.054919 0.014940 0.019369
11.55819 12.34914 1.32656 0.055944 -0.026802 -0.052734
12.57069 12.31846 5.32245 -0.020143 -0.013347 -0.001515
12.62782 13.03210 6.60372 -0.007447 -0.003746 0.008368
0.21034 0.48212 6.50433 0.005960 -0.016184 -0.041026
0.68891 0.53668 5.07960 -0.082847 -0.078019 0.010032
0.63321 1.17253 7.63649 -0.005769 -0.000085 0.063421
13.33945 0.96532 8.82204 0.016343 -0.011281 -0.059087
12.17550 0.20195 8.79677 -0.015097 0.006923 0.058493
11.80506 12.89128 7.70957 0.036498 -0.011514 -0.059594
11.48261 0.30772 10.09209 0.029788 -0.004709 -0.043079
0.07247 1.49171 10.20194 -0.000893 0.009917 -0.028675
11.95658 1.47368 12.24832 -0.050921 -0.024046 -0.034632
10.60642 1.48740 12.64399 0.029196 0.018983 0.049883
10.21158 1.93206 0.44395 -0.060769 -0.038240 -0.071660
11.18490 2.39426 1.32951 0.027823 0.016920 0.021542
12.52981 2.36282 0.95727 -0.016079 -0.031054 -0.070369
12.93248 1.89284 13.17049 0.065987 0.021253 0.059895
9.79518 3.38531 3.08742 0.014056 -0.017130 0.006662
8.84836 4.02779 2.28378 -0.064259 0.044218 -0.031783
7.78059 4.71026 2.87393 0.066616 -0.044177 -0.019532
7.65557 4.75188 4.25988 -0.056736 0.029559 -0.016541
8.59797 4.09357 5.06037 0.063639 -0.045261 0.037381
9.65900 3.40748 4.48308 -0.034462 0.024028 -0.005895
5.42336 5.37854 5.41997 -0.021561 -0.019050 0.000301
5.15048 6.51909 6.36750 -0.011150 0.009538 0.015585
6.26049 7.37205 6.36000 0.036439 -0.022908 -0.054607
7.20272 6.88384 5.33135 -0.093415 -0.034288 0.044299
6.41223 8.45086 7.22593 -0.032850 0.019628 0.045123
5.34388 8.65886 8.08586 0.008387 -0.021352 -0.020435
4.18910 7.87540 8.04375 -0.028744 0.017790 0.031664
4.05872 6.77280 7.19719 0.022877 -0.007756 -0.022186
3.18778 8.50070 8.95204 0.039030 0.014843 -0.001403
5.14789 9.75749 9.06047 -0.003753 0.015675 0.018217
3.08694 10.79059 10.02551 -0.000507 -0.016127 -0.002795
1.72443 10.94452 9.75027 -0.025765 0.023337 0.007698
1.05573 12.11413 10.10030 -0.017575 -0.006503 -0.007944
1.75978 13.19334 10.64174 -0.033500 0.020135 -0.012514
3.08871 12.99687 11.03187 0.011071 -0.019309 -0.003043
3.74621 11.79855 10.74972 -0.019689 0.044568 0.022177
1.51618 3.64696 10.05877 -0.002322 -0.006976 -0.003167
0.11668 3.06740 10.20654 0.002346 -0.001799 0.052338
12.59162 3.59319 9.25269 -0.081173 0.023457 -0.042940
12.98700 4.30829 8.17332 0.029021 -0.001615 0.009023
0.92689 4.53284 7.86635 -0.061394 0.011877 -0.030654
1.88167 4.19029 8.76048 0.021708 0.000900 0.007710
11.09597 5.87218 7.96044 0.082994 0.017230 -0.147401
10.88810 6.99771 7.04193 -0.000977 -0.002091 0.005210
11.53165 6.71119 5.82901 0.011394 -0.018512 0.028868
12.32212 5.46650 6.01752 -0.127637 0.100700 0.137514
11.40508 7.53658 4.71436 0.010101 -0.005629 -0.031061
10.64668 8.68328 4.92628 -0.010807 0.004718 0.035585
10.12586 9.01710 6.17874 -0.009353 0.002551 -0.001635
10.20512 8.18159 7.28096 0.001307 -0.011998 0.011940
9.34833 10.26576 6.05416 0.036099 -0.035082 -0.069675
10.11168 9.66593 3.94660 -0.021633 0.009966 0.094137
8.62562 11.69564 4.16672 0.043990 -0.033557 0.055815
7.83057 11.58318 3.02238 -0.024398 -0.015709 -0.037271
7.03508 12.65321 2.60966 0.014738 0.019891 0.024389
7.03884 0.37007 3.35638 -0.032858 0.017629 -0.033101
7.87918 0.49527 4.46816 0.012103 0.039595 0.039294
8.67435 12.90662 4.86964 -0.026162 0.002697 -0.026948
5.58735 1.72912 1.95856 -0.019357 0.012237 -0.058680
4.39791 2.45771 2.06044 0.027921 -0.019716 0.061215
3.75505 2.86827 0.89576 -0.005090 0.003860 -0.047016
4.31277 2.54907 13.10943 -0.009972 0.002308 0.055367
5.49724 1.81709 13.03137 -0.011592 0.002755 -0.062234
6.13646 1.41449 0.71250 0.020373 -0.020502 0.093674
12.09126 6.88355 10.98353 0.014839 0.031922 -0.011556
3.40098 8.49119 1.84084 0.006044 -0.004235 0.043896
6.20845 2.14843 8.84938 0.022064 0.016063 0.034558
8.43264 7.44180 12.38264 -0.010741 0.022569 -0.010292
13.39861 13.01647 4.42577 0.012083 0.033393 0.026772
12.30978 1.05206 10.93353 -0.017813 0.001548 0.046445
6.73307 5.63150 4.91331 0.006888 0.012612 -0.001514
3.78953 9.66693 9.49244 0.026170 -0.030842 -0.005558
12.06701 5.03690 7.36571 -0.014190 0.008581 0.056465
9.32164 10.57743 4.68997 -0.018803 0.012961 0.000666
3.80019 11.09541 6.72919 0.015346 0.010468 -0.006640
12.20589 4.86992 12.14370 -0.008094 -0.037570 0.015003
12.55756 8.98615 10.10540 0.026134 -0.039757 0.041493
3.10420 6.24122 2.44696 -0.016523 0.022103 -0.020760
3.32438 10.49119 0.61320 -0.001966 0.022053 -0.013892
12.28916 11.47658 12.67014 -0.028921 -0.029283 0.008773
7.78849 1.04812 10.19980 -0.034701 0.040536 -0.016054
4.82050 3.82452 7.99175 0.098074 -0.017255 0.093820
9.78936 5.74458 13.30155 -0.101947 0.018525 -0.076136
6.51543 8.41953 11.41840 0.062168 -0.052799 0.014595
10.94057 2.76929 2.64052 0.010712 -0.004638 0.027441
11.95970 11.28521 5.08079 0.013401 0.033358 0.021655
1.51613 1.27349 4.57886 0.077077 0.054487 -0.065481
10.37363 13.31396 10.33981 -0.032645 0.007086 0.042528
2.27906 3.71886 11.02941 -0.016127 -0.011655 -0.030388
1.25825 1.01259 10.84073 0.025896 -0.008985 -0.003433
4.72304 4.42994 5.13062 0.018125 0.035744 0.010745
8.19664 7.44286 4.89239 0.080712 0.023016 -0.049093
2.04905 8.10028 9.15997 -0.062521 -0.006764 0.025856
5.96161 10.59626 9.40214 -0.022751 -0.024113 -0.013921
6.20845 1.44218 3.16202 0.021096 -0.016913 0.000597
10.54392 5.66600 9.03808 -0.040528 -0.010594 0.093173
13.07160 4.90428 5.24290 0.119950 -0.088946 -0.129817
8.79484 10.88425 6.95879 -0.028638 0.032917 0.044138
10.25046 9.68459 2.73962 0.020607 -0.007899 -0.077837
1.37998 9.91366 11.92183 0.006927 -0.009478 0.013415
1.04289 5.26722 0.46885 -0.005888 0.024878 -0.017064
5.23722 10.36313 2.42129 0.008380 0.003867 -0.013450
5.39669 11.62424 4.55660 0.013939 -0.003493 -0.018988
2.22962 9.20944 6.19880 -0.001941 0.002241 0.009197
2.08252 7.93673 4.06561 -0.012250 0.004081 0.021601
6.51480 11.56553 6.71689 0.012966 -0.005751 -0.003339
7.53802 0.08719 7.72498 0.013499 -0.013887 0.002090
3.62859 1.72709 8.50633 -0.001006 0.000224 0.002727
2.59925 13.15041 7.50196 0.013574 0.017220 0.007547
5.39671 6.19249 9.70453 0.020647 0.015084 0.016835
8.96474 3.30061 11.87834 -0.023882 -0.008245 -0.017713
10.28965 7.69419 0.80211 -0.016220 -0.000490 -0.014056
12.03125 9.43156 0.87465 -0.009045 -0.003440 -0.006321
10.17326 11.48499 11.06810 0.022262 -0.004919 0.011034
8.43525 9.74017 10.96166 0.017473 0.000030 0.002242
1.24981 11.84566 0.10339 0.003086 -0.004995 -0.007922
1.81514 12.53565 2.42486 0.001256 -0.007031 -0.027755
11.08233 13.06852 3.27968 -0.000776 0.005821 0.017221
10.51970 12.27867 1.00603 -0.003574 0.012129 0.027242
1.49587 1.83599 7.61033 0.016289 -0.000150 -0.038552
10.94289 12.22289 7.73628 -0.012441 0.007944 0.032382
9.84018 1.11599 11.96561 0.000581 0.001544 0.014225
9.16299 1.89227 0.73699 0.005280 0.010007 0.025298
13.28811 2.68112 1.67461 -0.002319 -0.004868 -0.009384
0.52053 1.85618 12.88477 -0.007780 -0.012845 -0.029383
8.97609 4.06649 1.20498 0.020056 -0.013617 0.016677
7.06348 5.24438 2.24867 -0.001187 -0.000733 0.011670
8.51184 4.14085 6.14830 -0.028693 0.018412 0.000004
10.40878 2.90348 5.09533 -0.006394 0.007220 -0.010867
7.28510 9.10261 7.23776 0.016383 -0.008942 -0.019961
3.16473 6.15425 7.17626 -0.025089 0.011360 0.018168
1.14925 10.14422 9.29175 0.006480 -0.000912 0.001834
13.45698 12.13658 9.97084 0.014316 0.012303 0.002613
3.61883 0.32720 11.54801 -0.010152 0.005089 -0.004497
4.78580 11.68066 11.04405 -0.014756 -0.012307 -0.006553
13.25544 3.36680 11.25108 -0.002208 -0.018981 -0.030367
11.53279 3.42567 9.45256 0.044393 -0.007984 0.016221
1.19799 5.01071 6.92514 0.024494 0.005034 -0.018086
2.93411 4.40540 8.58475 0.023827 0.009085 -0.024828
11.83833 7.28723 3.74537 0.002112 -0.009856 -0.006406
9.75611 8.42654 8.24417 -0.001525 0.007235 -0.009942
7.80817 10.64509 2.46793 0.002882 -0.001147 0.012260
6.37881 12.53899 1.74763 0.015493 -0.008336 0.009841
7.86672 1.43159 5.02341 -0.007040 -0.007135 -0.019138
9.30645 13.00097 5.75099 -0.015697 0.004978 -0.013162
4.01061 2.70515 3.04972 -0.008793 0.010268 0.004751
2.83432 3.44974 0.96955 0.014419 -0.000030 0.028253
5.91389 1.53992 12.06307 0.012274 -0.010149 -0.001396
7.07327 0.86374 0.63877 0.000136 -0.001167 -0.029624
11.30601 6.63298 10.37283 0.028695 -0.003341 0.026845
3.79258 2.87522 12.21007 0.008759 -0.014269 0.011705
-----------------------------------------------------------------------------------
total drift: -0.024989 -0.052442 0.033408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5124093691 eV
energy without entropy= -1428.5611313729 energy(sigma->0) = -1428.52865004
d Force = 0.6433111E-02[-0.225E-02, 0.151E-01] d Energy = 0.6464943E-02-0.318E-04
d Force =-0.3467301E+01[-0.351E+01,-0.342E+01] d Ewald =-0.3467300E+01-0.124E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006465 1 .order -0.006433 -0.015120 0.002254
(g-gl).g = 0.179E-01 g.g = 0.179E-01 gl.gl = 0.618E-01
g(Force) = 0.179E-01 g(Stress)= 0.000E+00 ortho = 0.215E-04
gamma = 0.28963
trial = 0.84296
opt step = 0.73359 (harmonic = 0.73359) maximal distance =0.00375568
next E = -1428.512524 (d E = -0.00658)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9685768E-04 (-0.2472865E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5082018 magnetization
free energy = -0.142851250809E+04 energy without entropy= -0.142856125431E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4278041E-04 (-0.6125817E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5081840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
0.8010
free energy = -0.142851255087E+04 energy without entropy= -0.142856128480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7950788E-05 (-0.2161683E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5081840 magnetization
free energy = -0.142851254292E+04 energy without entropy= -0.142856131466E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1312 2 -55.2181 3 -55.2388 4 -57.1554 5 -55.0774
6 -55.2837 7 -55.3012 8 -55.1849 9 -57.2261 10 -57.2410
11 -55.3413 12 -54.4209 13 -54.3026 14 -55.8541 15 -54.3562
16 -54.4731 17 -55.6691 18 -54.2476 19 -54.3468 20 -55.3960
21 -54.4000 22 -54.2390 23 -57.4119 24 -55.5235 25 -55.5199
26 -57.4529 27 -55.4230 28 -55.5282 29 -55.4929 30 -55.3438
31 -57.3830 32 -57.4355 33 -55.3110 34 -54.1112 35 -54.0626
36 -55.4190 37 -53.8710 38 -54.1346 39 -55.5588 40 -54.1246
41 -54.2923 42 -55.2396 43 -54.2519 44 -54.1124 45 -57.2883
46 -55.3178 47 -55.3984 48 -57.2896 49 -55.2659 50 -55.4669
51 -55.2379 52 -55.1848 53 -56.9310 54 -57.4793 55 -55.3599
56 -54.1945 57 -54.2794 58 -55.6868 59 -54.1656 60 -54.2598
61 -55.9644 62 -54.3677 63 -54.5455 64 -55.3866 65 -54.6528
66 -54.4975 67 -57.1998 68 -55.3731 69 -55.3742 70 -57.2662
71 -55.2173 72 -55.3214 73 -55.3653 74 -55.2959 75 -57.3070
76 -57.1597 77 -55.2917 78 -54.1529 79 -54.2080 80 -55.7352
81 -54.1230 82 -54.1739 83 -56.4306 84 -55.0117 85 -55.0146
86 -56.0255 87 -55.1679 88 -54.6017 89 -57.8594 90 -55.5862
91 -55.5921 92 -57.7065 93 -55.3965 94 -55.4265 95 -55.4080
96 -55.3873 97 -57.3356 98 -57.2785 99 -55.4372 100 -54.5318
101 -54.4215 102 -55.8501 103 -54.3037 104 -54.5115 105 -55.4460
106 -53.7728 107 -53.8360 108 -53.6413 109 -53.9644 110 -54.0307
111 -70.2586 112 -70.5999 113 -70.8990 114 -70.8585 115 -70.6685
116 -70.5554 117 -70.5790 118 -70.6778 119 -71.1638 120 -70.7758
121 -77.2494 122 -75.8235 123 -75.7944 124 -75.9240 125 -75.9751
126 -76.8370 127 -76.0815 128 -76.1646 129 -76.1155 130 -76.1349
131 -77.2976 132 -76.0659 133 -75.9352 134 -75.5193 135 -75.7362
136 -77.1718 137 -75.8289 138 -76.0116 139 -76.0005 140 -75.8686
141 -77.1060 142 -76.6870 143 -76.4369 144 -76.0533 145 -75.9717
146 -37.9281 147 -38.0750 148 -37.6013 149 -37.6192 150 -37.7339
151 -37.7496 152 -37.4697 153 -37.4963 154 -37.7296 155 -37.6346
156 -38.3891 157 -38.1967 158 -37.2623 159 -37.3975 160 -36.9387
161 -37.2679 162 -37.3088 163 -37.4071 164 -37.5559 165 -37.4237
166 -38.2731 167 -38.1038 168 -37.2429 169 -37.7025 170 -37.4035
171 -37.4158 172 -37.5996 173 -37.7123 174 -38.0198 175 -37.8574
176 -38.1675 177 -38.2533 178 -37.2544 179 -37.6569 180 -37.3563
181 -37.1850 182 -37.8461 183 -38.0835 184 -38.1703 185 -37.7266
186 -38.3119 187 -38.3464 188 -37.6828 189 -37.7302 190 -37.5770
191 -37.8018 192 -36.8614 193 -37.0236 194 -37.3197 195 -37.5567
196 -39.8359 197 -36.8061
E-fermi : -0.3753 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9832 2.00000
2 -22.6529 2.00000
3 -22.6394 2.00000
4 -22.6371 2.00000
5 -22.5943 2.00000
6 -22.5410 2.00000
7 -22.5218 2.00000
8 -22.5121 2.00000
9 -22.4739 2.00000
10 -22.4236 2.00000
11 -22.3912 2.00000
12 -22.3721 2.00000
13 -22.3371 2.00000
14 -22.2440 2.00000
15 -22.2031 2.00000
16 -22.0692 2.00000
17 -22.0474 2.00000
18 -21.9725 2.00000
19 -21.9213 2.00000
20 -21.8691 2.00000
21 -21.8658 2.00000
22 -21.8409 2.00000
23 -21.7851 2.00000
24 -21.7176 2.00000
25 -21.4656 2.00000
26 -20.2475 2.00000
27 -19.9259 2.00000
28 -19.8608 2.00000
29 -19.8485 2.00000
30 -19.7622 2.00000
31 -19.7211 2.00000
32 -19.7002 2.00000
33 -19.6904 2.00000
34 -19.6425 2.00000
35 -19.3562 2.00000
36 -18.1388 2.00000
37 -18.0782 2.00000
38 -17.9564 2.00000
39 -17.9238 2.00000
40 -17.7160 2.00000
41 -17.2582 2.00000
42 -17.1171 2.00000
43 -17.0957 2.00000
44 -16.9540 2.00000
45 -16.8805 2.00000
46 -16.8252 2.00000
47 -16.7463 2.00000
48 -16.6695 2.00000
49 -16.5706 2.00000
50 -16.3777 2.00000
51 -15.9967 2.00000
52 -15.9342 2.00000
53 -15.8435 2.00000
54 -15.7317 2.00000
55 -15.5968 2.00000
56 -15.3402 2.00000
57 -15.2497 2.00000
58 -15.2273 2.00000
59 -15.0619 2.00000
60 -14.9785 2.00000
61 -14.9578 2.00000
62 -14.7605 2.00000
63 -14.7270 2.00000
64 -14.7031 2.00000
65 -14.4023 2.00000
66 -14.3126 2.00000
67 -14.2763 2.00000
68 -14.1992 2.00000
69 -14.1760 2.00000
70 -14.1532 2.00000
71 -14.0643 2.00000
72 -14.0136 2.00000
73 -13.9644 2.00000
74 -13.9504 2.00000
75 -13.9032 2.00000
76 -13.8451 2.00000
77 -13.6907 2.00000
78 -13.6175 2.00000
79 -13.4704 2.00000
80 -13.3621 2.00000
81 -13.0216 2.00000
82 -12.8964 2.00000
83 -12.8573 2.00000
84 -12.7624 2.00000
85 -12.6394 2.00000
86 -12.5455 2.00000
87 -12.5272 2.00000
88 -12.4846 2.00000
89 -12.4251 2.00000
90 -12.2682 2.00000
91 -12.1438 2.00000
92 -11.9761 2.00000
93 -11.9435 2.00000
94 -11.7148 2.00000
95 -11.6920 2.00000
96 -11.5967 2.00000
97 -11.4379 2.00000
98 -11.4279 2.00000
99 -11.2985 2.00000
100 -11.1862 2.00000
101 -11.1495 2.00000
102 -11.0498 2.00000
103 -11.0219 2.00000
104 -10.9754 2.00000
105 -10.9512 2.00000
106 -10.8783 2.00000
107 -10.8175 2.00000
108 -10.6663 2.00000
109 -10.6283 2.00000
110 -10.5487 2.00000
111 -10.5236 2.00000
112 -10.5068 2.00000
113 -10.3986 2.00000
114 -10.3545 2.00000
115 -10.3137 2.00000
116 -10.2469 2.00000
117 -10.2426 2.00000
118 -10.1796 2.00000
119 -10.1616 2.00000
120 -10.0736 2.00000
121 -10.0307 2.00000
122 -9.9840 2.00000
123 -9.8980 2.00000
124 -9.7769 2.00000
125 -9.6916 2.00000
126 -9.5502 2.00000
127 -9.4487 2.00000
128 -9.3960 2.00000
129 -9.3050 2.00000
130 -9.1958 2.00000
131 -9.1552 2.00000
132 -9.0967 2.00000
133 -9.0762 2.00000
134 -9.0221 2.00000
135 -8.9279 2.00000
136 -8.8357 2.00000
137 -8.7950 2.00000
138 -8.7780 2.00000
139 -8.7597 2.00000
140 -8.6816 2.00000
141 -8.6724 2.00000
142 -8.4459 2.00000
143 -8.3796 2.00000
144 -8.3262 2.00000
145 -8.2608 2.00000
146 -8.1194 2.00000
147 -8.0832 2.00000
148 -8.0564 2.00000
149 -7.9913 2.00000
150 -7.8869 2.00000
151 -7.8371 2.00000
152 -7.8207 2.00000
153 -7.7750 2.00000
154 -7.7629 2.00000
155 -7.6891 2.00000
156 -7.6463 2.00000
157 -7.6004 2.00000
158 -7.5486 2.00000
159 -7.5043 2.00000
160 -7.4009 2.00000
161 -7.3680 2.00000
162 -7.3220 2.00000
163 -7.2756 2.00000
164 -7.1930 2.00000
165 -7.1741 2.00000
166 -7.1376 2.00000
167 -7.1177 2.00000
168 -7.1005 2.00000
169 -7.0904 2.00000
170 -7.0761 2.00000
171 -7.0325 2.00000
172 -7.0113 2.00000
173 -6.9978 2.00000
174 -6.9814 2.00000
175 -6.9414 2.00000
176 -6.9126 2.00000
177 -6.8906 2.00000
178 -6.8619 2.00000
179 -6.8329 2.00000
180 -6.7980 2.00000
181 -6.7867 2.00000
182 -6.7726 2.00000
183 -6.7236 2.00000
184 -6.7152 2.00000
185 -6.6655 2.00000
186 -6.6625 2.00000
187 -6.6407 2.00000
188 -6.6154 2.00000
189 -6.5662 2.00000
190 -6.5470 2.00000
191 -6.4993 2.00000
192 -6.4591 2.00000
193 -6.4365 2.00000
194 -6.4200 2.00000
195 -6.3765 2.00000
196 -6.3607 2.00000
197 -6.3537 2.00000
198 -6.3345 2.00000
199 -6.3143 2.00000
200 -6.2698 2.00000
201 -6.2489 2.00000
202 -6.2068 2.00000
203 -6.1742 2.00000
204 -6.1563 2.00000
205 -6.1221 2.00000
206 -6.1024 2.00000
207 -6.0826 2.00000
208 -6.0747 2.00000
209 -6.0269 2.00000
210 -6.0092 2.00000
211 -5.9826 2.00000
212 -5.9714 2.00000
213 -5.9278 2.00000
214 -5.9222 2.00000
215 -5.8909 2.00000
216 -5.8826 2.00000
217 -5.8665 2.00000
218 -5.8421 2.00000
219 -5.8281 2.00000
220 -5.8057 2.00000
221 -5.7775 2.00000
222 -5.7456 2.00000
223 -5.7335 2.00000
224 -5.6868 2.00000
225 -5.6642 2.00000
226 -5.6593 2.00000
227 -5.6142 2.00000
228 -5.5962 2.00000
229 -5.5495 2.00000
230 -5.5252 2.00000
231 -5.5082 2.00000
232 -5.4937 2.00000
233 -5.4916 2.00000
234 -5.4365 2.00000
235 -5.4273 2.00000
236 -5.3721 2.00000
237 -5.3567 2.00000
238 -5.3322 2.00000
239 -5.3025 2.00000
240 -5.2796 2.00000
241 -5.2586 2.00000
242 -5.2303 2.00000
243 -5.2138 2.00000
244 -5.1829 2.00000
245 -5.1630 2.00000
246 -5.1549 2.00000
247 -5.0925 2.00000
248 -5.0786 2.00000
249 -5.0654 2.00000
250 -5.0569 2.00000
251 -5.0282 2.00000
252 -4.9868 2.00000
253 -4.9498 2.00000
254 -4.9416 2.00000
255 -4.9126 2.00000
256 -4.8918 2.00000
257 -4.8262 2.00000
258 -4.8150 2.00000
259 -4.7954 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
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0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.454 -0.030 -0.318 -0.106 -0.003 -0.070
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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 900.29908 900.29908 900.29908
Ewald -3801.82964 64.19981 -2988.70150 -192.53902 2261.31574 1109.65524
Hartree 6003.33017 9642.30436 6508.62199 -316.74720 1152.57899 189.97698
E(xc) -2772.53678 -2774.45705 -2772.19729 1.00325 5.80427 4.97787
Local -10836.18445-18433.99379-12212.49282 536.53699 -3342.22896 -1218.28095
n-local -1260.04788 -1258.65958 -1257.94096 -7.98113 -0.08993 -4.57957
augment 137.05903 139.36146 140.81525 -0.39236 2.27673 0.21183
Kinetic 11609.65922 11704.88512 11662.94134 -18.79545 -80.83570 -81.45590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2512363 -16.0605898 -18.6548986 1.0850810 -1.1788601 0.5054982
in kB -13.2736558 -10.5269001 -12.2273376 0.7112155 -0.7726829 0.3313284
external PRESSURE = -12.0092978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.173E+00 -.462E+02 -.370E+02 0.678E-01 0.512E+02 0.400E+02 0.979E-01 -.505E+01 -.295E+01 -.624E-04 -.923E-04 -.598E-03
-.278E+02 -.340E+02 -.467E+02 0.311E+02 0.345E+02 0.515E+02 -.334E+01 -.491E+00 -.476E+01 -.225E-03 0.272E-05 -.700E-03
0.379E+02 -.161E+02 -.446E+02 -.400E+02 0.174E+02 0.499E+02 0.208E+01 -.136E+01 -.535E+01 -.230E-03 0.120E-03 0.123E-03
0.440E+02 -.293E+02 -.178E+02 -.489E+02 0.324E+02 0.182E+02 0.484E+01 -.308E+01 -.405E+00 -.210E-03 0.989E-04 0.691E-03
-.142E+02 0.261E+02 0.247E+02 0.164E+02 -.276E+02 -.298E+02 -.220E+01 0.151E+01 0.508E+01 0.527E-03 -.145E-03 0.823E-04
-.397E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.211E+02 -.494E+01 0.293E+01 0.444E+00 0.249E-03 0.477E-04 -.371E-03
0.560E+02 0.232E+01 0.319E+02 -.615E+02 -.414E+01 -.362E+02 0.557E+01 0.182E+01 0.430E+01 -.683E-04 -.247E-03 0.329E-03
0.971E+01 -.182E+02 0.176E+02 -.126E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.484E+01 0.782E-04 -.681E-04 0.856E-06
-----------------------------------------------------------------------------------------------
0.896E+01 0.475E+01 0.602E+02 -.101E-11 0.137E-11 -.920E-12 -.897E+01 -.480E+01 -.601E+02 -.193E-01 0.294E-02 0.962E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63116 5.99143 11.89930 0.022096 -0.002713 0.020730
0.32754 6.68875 12.46603 0.008505 0.020038 0.004431
0.41452 7.96424 11.88867 0.009866 -0.010566 0.026299
12.80350 8.08028 10.89004 0.007557 0.020866 -0.007338
1.33893 8.90570 12.32955 -0.007501 0.015579 -0.010503
2.15256 8.49024 13.37831 -0.008296 -0.017116 0.002175
2.04591 7.20560 0.46642 -0.032605 0.004306 -0.026140
1.13651 6.25511 0.01496 0.007019 -0.029289 0.033266
2.90053 7.17241 1.68294 -0.011185 -0.009233 -0.001240
3.01602 9.31817 0.75053 -0.006744 0.005524 -0.019930
3.66798 9.06639 3.11619 -0.030331 0.008018 0.046109
4.60196 10.09124 3.26144 0.002029 -0.018757 -0.061249
4.68956 10.80285 4.45876 -0.036278 -0.017893 0.037272
3.83616 10.46800 5.50842 0.017247 0.003097 -0.027520
2.90766 9.42799 5.37311 -0.021919 -0.008461 0.022013
2.82275 8.72758 4.18358 0.040664 0.025078 -0.051517
4.48378 12.26969 7.02717 -0.010081 0.021784 0.017484
5.87209 12.37202 7.06188 -0.011238 -0.028597 -0.015670
6.45482 0.02984 7.63567 -0.012193 0.034418 0.024203
5.64583 1.03908 8.16131 -0.009864 -0.032204 -0.011309
4.25265 0.94400 8.08184 0.008460 0.027127 0.018292
3.67708 13.29361 7.51178 0.008564 -0.019573 -0.010637
7.20472 2.06282 9.85887 0.026916 -0.062574 0.012662
7.32429 3.43187 10.43157 0.007027 -0.014741 -0.002585
6.36374 4.24524 9.82206 0.016880 0.032868 0.025188
5.67733 3.44870 8.78232 -0.089615 0.032124 -0.082166
6.16007 5.57604 10.17706 0.000928 -0.023331 -0.019980
7.03580 6.05722 11.14298 0.009084 0.029959 0.010563
8.01631 5.25172 11.72849 -0.023521 -0.040996 -0.031846
8.18520 3.90693 11.41599 0.006373 0.021615 0.016665
8.86929 6.10533 12.58302 0.091303 -0.037371 0.068762
7.22988 7.44983 11.62937 -0.050029 0.067394 -0.023345
9.29341 8.56288 12.57892 -0.038926 -0.007911 -0.035714
10.26446 8.50349 0.08030 0.026679 -0.005086 0.029626
11.25557 9.47629 0.11189 -0.035604 -0.005741 -0.026181
11.25651 10.53154 12.67517 0.057012 0.037824 0.006823
10.22016 10.63594 11.74755 -0.021829 0.009241 -0.026034
9.23867 9.65096 11.69209 0.038446 -0.005574 0.030237
12.58313 11.97205 0.45539 -0.017486 0.020262 0.039466
0.45191 12.10450 0.79956 0.030686 -0.025746 -0.056062
0.77384 12.50191 2.10276 -0.046903 0.007812 0.020469
13.21371 12.80188 3.02850 0.052497 -0.004444 -0.028870
11.88047 12.77630 2.59786 -0.052240 0.015320 0.023834
11.55810 12.34906 1.32630 0.053192 -0.023089 -0.044492
12.57066 12.31839 5.32240 -0.016630 -0.009358 0.000184
12.62779 13.03215 6.60351 -0.007571 -0.004487 0.013286
0.21024 0.48218 6.50455 0.006326 -0.016441 -0.041679
0.68868 0.53650 5.07993 -0.066311 -0.062683 0.000333
0.63304 1.17262 7.63689 -0.002497 -0.001484 0.050570
13.33924 0.96548 8.82216 0.019754 -0.012237 -0.055497
12.17541 0.20196 8.79657 -0.012202 0.006903 0.056574
11.80514 12.89121 7.70923 0.031678 -0.009076 -0.048733
11.48282 0.30770 10.09174 0.019867 -0.004968 -0.030439
0.07252 1.49186 10.20209 -0.001619 0.006056 -0.028011
11.95651 1.47376 12.24829 -0.047400 -0.023057 -0.031044
10.60636 1.48733 12.64378 0.029736 0.018884 0.049141
10.21167 1.93198 0.44369 -0.056919 -0.033053 -0.060241
11.18491 2.39435 1.32959 0.027826 0.013783 0.018135
12.52987 2.36290 0.95747 -0.017971 -0.029633 -0.067104
12.93242 1.89296 13.17078 0.060989 0.017347 0.049148
9.79520 3.38531 3.08744 0.013583 -0.015951 0.007319
8.84821 4.02789 2.28376 -0.056105 0.038701 -0.028190
7.78050 4.71034 2.87377 0.062266 -0.041741 -0.013337
7.65551 4.75191 4.25983 -0.050388 0.026479 -0.015593
8.59817 4.09343 5.06034 0.055155 -0.039287 0.034643
9.65920 3.40735 4.48315 -0.036029 0.024959 -0.007248
5.42331 5.37845 5.41991 -0.017179 -0.013679 0.001976
5.15058 6.51908 6.36742 -0.013763 0.008606 0.016385
6.26049 7.37212 6.36005 0.032416 -0.022118 -0.049773
7.20238 6.88381 5.33161 -0.071192 -0.027946 0.032129
6.41209 8.45096 7.22613 -0.027665 0.015914 0.037484
5.34377 8.65896 8.08586 0.011766 -0.020748 -0.019325
4.18914 7.87531 8.04369 -0.026484 0.017771 0.029563
4.05889 6.77270 7.19704 0.018717 -0.005242 -0.018570
3.18803 8.50060 8.95186 0.027479 0.014332 0.002890
5.14799 9.75771 9.06050 -0.007186 0.007844 0.014712
3.08701 10.79056 10.02545 -0.000955 -0.014832 -0.001588
1.72438 10.94442 9.75022 -0.023063 0.024047 0.008176
1.05563 12.11409 10.10026 -0.012563 -0.006745 -0.006836
1.75982 13.19327 10.64173 -0.030971 0.019651 -0.010862
3.08887 12.99690 11.03190 0.008016 -0.019014 -0.003594
3.74639 11.79861 10.74978 -0.020910 0.038715 0.018605
1.51638 3.64690 10.05908 -0.009791 -0.004995 -0.014067
0.11679 3.06747 10.20660 0.000530 -0.003269 0.046051
12.59151 3.59325 9.25251 -0.069103 0.021367 -0.037090
12.98693 4.30830 8.17320 0.026957 -0.003841 0.013300
0.92669 4.53274 7.86645 -0.053079 0.013723 -0.032082
1.88157 4.19014 8.76060 0.024264 0.002409 0.007219
11.09620 5.87217 7.95988 0.065898 0.013884 -0.113228
10.88809 6.99767 7.04185 -0.000108 -0.001066 0.004427
11.53157 6.71124 5.82909 0.010843 -0.017485 0.026206
12.32167 5.46673 6.01795 -0.099230 0.080414 0.108868
11.40494 7.53666 4.71453 0.012065 -0.006555 -0.032569
10.64664 8.68334 4.92646 -0.009392 0.003870 0.029795
10.12590 9.01700 6.17881 -0.008036 0.003543 -0.004810
10.20529 8.18146 7.28088 -0.002561 -0.008200 0.013908
9.34859 10.26554 6.05386 0.024642 -0.024048 -0.051977
10.11158 9.66607 3.94685 -0.016966 0.006490 0.075819
8.62573 11.69563 4.16675 0.037834 -0.028485 0.050317
7.83049 11.58322 3.02222 -0.021120 -0.014982 -0.031624
7.03488 12.65322 2.60941 0.017629 0.017824 0.027460
7.03881 0.37001 3.35639 -0.030382 0.015960 -0.031697
7.87932 0.49525 4.46831 0.009509 0.036026 0.034074
8.67455 12.90662 4.86986 -0.027518 0.001831 -0.029074
5.58736 1.72919 1.95855 -0.016368 0.009100 -0.053358
4.39799 2.45767 2.06027 0.023355 -0.016675 0.060579
3.75503 2.86827 0.89556 -0.005201 0.003882 -0.040943
4.31262 2.54918 13.10929 -0.005871 0.000138 0.053527
5.49712 1.81718 13.03149 -0.008432 0.001138 -0.060203
6.13646 1.41452 0.71270 0.018731 -0.019064 0.082730
12.09097 6.88365 10.98328 0.018868 0.026530 -0.005118
3.40114 8.49114 1.84119 0.002393 -0.002680 0.031748
6.20847 2.14851 8.84930 0.018784 0.012453 0.031412
8.43270 7.44186 12.38263 -0.009847 0.019474 -0.008127
13.39875 13.01636 4.42600 0.007830 0.031643 0.019893
12.30979 1.05220 10.93357 -0.015393 -0.001123 0.039987
6.73298 5.63151 4.91330 0.007787 0.010848 -0.001016
3.78977 9.66691 9.49224 0.018232 -0.026436 -0.000829
12.06684 5.03685 7.36576 -0.009943 0.010088 0.047405
9.32171 10.57747 4.68992 -0.017634 0.010128 0.001061
3.80024 11.09544 6.72903 0.012020 0.008386 -0.002159
12.20589 4.86991 12.14368 -0.006645 -0.032098 0.013379
12.55741 8.98618 10.10532 0.025064 -0.034049 0.036709
3.10430 6.24117 2.44704 -0.016105 0.019266 -0.018626
3.32439 10.49121 0.61322 -0.002146 0.018328 -0.012294
12.28891 11.47647 12.67024 -0.020474 -0.023497 0.004675
7.78867 1.04811 10.19992 -0.032244 0.033586 -0.015590
4.82021 3.82453 7.99150 0.087775 -0.013892 0.083737
9.78962 5.74455 13.30175 -0.090177 0.015243 -0.067235
6.51526 8.41949 11.41835 0.056658 -0.044079 0.013345
10.94079 2.76932 2.64078 0.004617 -0.004633 0.018659
11.95978 11.28521 5.08066 0.009610 0.027973 0.021127
1.51602 1.27348 4.57903 0.067485 0.046145 -0.059103
10.37380 13.31390 10.33954 -0.029468 0.008446 0.042165
2.27919 3.71896 11.02962 -0.013087 -0.011633 -0.026090
1.25847 1.01256 10.84105 0.018481 -0.007585 -0.009023
4.72311 4.42988 5.13059 0.013737 0.031303 0.009644
8.19650 7.44292 4.89251 0.070238 0.017386 -0.043865
2.04917 8.10018 9.15982 -0.055685 -0.003631 0.025259
5.96169 10.59638 9.40226 -0.019887 -0.021852 -0.013691
6.20849 1.44203 3.16206 0.018448 -0.013015 0.000133
10.54408 5.66592 9.03779 -0.036463 -0.007115 0.082811
13.07149 4.90435 5.24310 0.102782 -0.075987 -0.112947
8.79496 10.88410 6.95854 -0.025710 0.029882 0.040648
10.25030 9.68473 2.73969 0.020481 -0.009452 -0.067649
1.37993 9.91373 11.92174 0.006950 -0.010105 0.013533
1.04293 5.26721 0.46889 -0.005834 0.022823 -0.016072
5.23699 10.36304 2.42161 0.011065 0.004838 -0.017064
5.39661 11.62429 4.55673 0.013974 -0.003588 -0.019146
2.22989 9.20951 6.19845 -0.005942 0.000812 0.013782
2.08262 7.93669 4.06545 -0.012842 0.003825 0.021930
6.51469 11.56561 6.71693 0.013131 -0.005975 -0.003440
7.53806 0.08730 7.72499 0.011345 -0.014118 0.001808
3.62872 1.72698 8.50625 -0.002942 0.001624 0.003539
2.59926 13.15027 7.50190 0.011740 0.017558 0.007779
5.39640 6.19255 9.70432 0.023635 0.012181 0.018517
8.96504 3.30052 11.87852 -0.026093 -0.005731 -0.018787
10.28979 7.69414 0.80225 -0.016809 0.000788 -0.015224
12.03161 9.43153 0.87501 -0.013887 -0.002433 -0.011617
10.17309 11.48505 11.06799 0.022681 -0.005649 0.011929
8.43490 9.74023 10.96142 0.021049 -0.001001 0.005904
1.24953 11.84576 0.10363 0.006878 -0.005874 -0.010571
1.81524 12.53571 2.42511 0.000108 -0.007259 -0.028783
11.08254 13.06843 3.27944 -0.003573 0.006488 0.018621
10.51952 12.27858 1.00578 -0.000584 0.012399 0.028366
1.49575 1.83598 7.61054 0.016681 0.000191 -0.037719
10.94296 12.22285 7.73610 -0.012396 0.007468 0.031876
9.84000 1.11591 11.96540 0.003133 0.002362 0.015684
9.16319 1.89222 0.73677 0.001615 0.009844 0.026162
13.28830 2.68122 1.67481 -0.004766 -0.005791 -0.010979
0.52035 1.85627 12.88502 -0.004349 -0.013031 -0.030293
8.97590 4.06661 1.20503 0.021063 -0.014324 0.014020
7.06332 5.24451 2.24844 0.001314 -0.002586 0.014017
8.51206 4.14072 6.14825 -0.029253 0.018686 0.000507
10.40895 2.90334 5.09560 -0.008111 0.008561 -0.013890
7.28500 9.10264 7.23786 0.016583 -0.008282 -0.019458
3.16488 6.15418 7.17615 -0.025068 0.010955 0.017980
1.14905 10.14410 9.29165 0.009187 0.001110 0.003260
13.45688 12.13646 9.97082 0.014278 0.012924 0.002816
3.61900 0.32728 11.54812 -0.012023 0.003217 -0.005907
4.78605 11.68075 11.04416 -0.017413 -0.012557 -0.007550
13.25563 3.36680 11.25094 -0.005411 -0.016832 -0.024507
11.53291 3.42581 9.45234 0.036810 -0.009533 0.018351
1.19780 5.01070 6.92523 0.024838 0.004169 -0.016651
2.93412 4.40534 8.58498 0.019685 0.008960 -0.025944
11.83821 7.28735 3.74568 0.003585 -0.010774 -0.010469
9.75626 8.42644 8.24385 -0.003871 0.008067 -0.003628
7.80814 10.64505 2.46781 0.003117 0.000294 0.013165
6.37848 12.53900 1.74725 0.019222 -0.007510 0.015051
7.86677 1.43157 5.02351 -0.007144 -0.006417 -0.018952
9.30672 13.00099 5.75132 -0.018488 0.004158 -0.017275
4.01079 2.70501 3.04953 -0.010797 0.011507 0.006954
2.83434 3.44966 0.96929 0.012437 0.001282 0.029684
5.91370 1.54005 12.06322 0.013940 -0.011127 -0.003149
7.07324 0.86375 0.63901 0.000602 -0.001227 -0.030468
11.30566 6.63297 10.37256 0.030975 -0.003056 0.027947
3.79244 2.87538 12.20989 0.009852 -0.015054 0.012541
-----------------------------------------------------------------------------------
total drift: -0.027055 -0.051381 0.034190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5125429232 eV
energy without entropy= -1428.5613146613 energy(sigma->0) = -1428.52880017
d Force = 0.1473272E-03[ 0.218E-05, 0.292E-03] d Energy = 0.1335541E-03 0.138E-04
d Force = 0.4548662E+00[ 0.454E+00, 0.456E+00] d Ewald = 0.4548658E+00 0.408E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2212677E-02 (-0.6187656E-01)
number of electron 692.0000044 magnetization
augmentation part 29.5081153 magnetization
free energy = -0.142851476355E+04 energy without entropy= -0.142856364957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1262002E-02 (-0.1696204E-02)
number of electron 692.0000044 magnetization
augmentation part 29.5078700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
0.9356
free energy = -0.142851602555E+04 energy without entropy= -0.142856487723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1508651E-03 (-0.5342399E-04)
number of electron 692.0000044 magnetization
augmentation part 29.5080382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
1.0108 1.7343
free energy = -0.142851587469E+04 energy without entropy= -0.142856478210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8616524E-05 (-0.3462772E-04)
number of electron 692.0000044 magnetization
augmentation part 29.5078202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.1726 0.9455 0.9455
free energy = -0.142851586607E+04 energy without entropy= -0.142856469015E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3803594E-05 (-0.6864799E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5078202 magnetization
free energy = -0.142851586987E+04 energy without entropy= -0.142856477328E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1303 2 -55.2174 3 -55.2372 4 -57.1542 5 -55.0765
6 -55.2834 7 -55.3003 8 -55.1838 9 -57.2249 10 -57.2401
11 -55.3421 12 -54.4233 13 -54.3035 14 -55.8532 15 -54.3583
16 -54.4738 17 -55.6666 18 -54.2473 19 -54.3458 20 -55.3952
21 -54.4003 22 -54.2383 23 -57.4065 24 -55.5171 25 -55.5131
26 -57.4517 27 -55.4166 28 -55.5218 29 -55.4862 30 -55.3374
31 -57.3815 32 -57.4313 33 -55.3062 34 -54.1070 35 -54.0568
36 -55.4144 37 -53.8661 38 -54.1288 39 -55.5602 40 -54.1282
41 -54.2943 42 -55.2427 43 -54.2567 44 -54.1149 45 -57.2928
46 -55.3190 47 -55.4007 48 -57.2882 49 -55.2684 50 -55.4688
51 -55.2405 52 -55.1863 53 -56.9315 54 -57.4832 55 -55.3617
56 -54.1940 57 -54.2812 58 -55.6910 59 -54.1666 60 -54.2621
61 -55.9672 62 -54.3676 63 -54.5438 64 -55.3862 65 -54.6527
66 -54.4966 67 -57.2037 68 -55.3749 69 -55.3769 70 -57.2668
71 -55.2193 72 -55.3221 73 -55.3672 74 -55.2978 75 -57.3064
76 -57.1613 77 -55.2903 78 -54.1505 79 -54.2056 80 -55.7354
81 -54.1214 82 -54.1719 83 -56.4304 84 -55.0134 85 -55.0166
86 -56.0288 87 -55.1704 88 -54.6053 89 -57.8613 90 -55.5922
91 -55.5988 92 -57.7082 93 -55.4037 94 -55.4325 95 -55.4140
96 -55.3928 97 -57.3387 98 -57.2825 99 -55.4356 100 -54.5296
101 -54.4174 102 -55.8476 103 -54.3007 104 -54.5077 105 -55.4465
106 -53.7758 107 -53.8381 108 -53.6431 109 -53.9670 110 -54.0327
111 -70.2565 112 -70.5968 113 -70.8922 114 -70.8514 115 -70.6726
116 -70.5595 117 -70.5840 118 -70.6815 119 -71.1701 120 -70.7826
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3800.19001 66.85468 -2991.96913 -193.27319 2260.80574 1105.91149
Hartree 6004.69008 9643.26887 6507.08289 -315.59285 1152.65172 189.17038
E(xc) -2772.55304 -2774.46934 -2772.21842 0.99656 5.80383 4.95501
Local -10839.14162-18437.20792-12208.13696 535.56301 -3341.93917 -1214.33831
n-local -1260.08989 -1258.70768 -1257.94814 -7.95317 -0.05662 -4.86109
augment 137.05330 139.35063 140.81669 -0.38955 2.27660 0.22816
Kinetic 11609.85047 11704.84963 11663.16686 -18.57887 -80.91380 -79.24484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0816292 -15.7620288 -18.9071330 0.7719419 -1.3717050 1.8207900
in kB -13.1624870 -10.3312086 -12.3926644 0.5059686 -0.8990829 1.1934353
external PRESSURE = -11.9621200 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.881E+01 0.487E+01 0.602E+02 -.116E-11 -.160E-12 -.902E-12 -.886E+01 -.490E+01 -.602E+02 0.215E-01 -.118E-01 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63168 5.99116 11.89987 0.010099 -0.006433 0.014416
0.32738 6.68901 12.46605 0.026715 -0.005588 0.034196
0.41477 7.96422 11.88938 0.007974 0.004569 0.015597
12.80435 8.08045 10.89075 0.011800 -0.009814 0.013810
1.33899 8.90579 12.32988 -0.005550 0.000293 -0.003497
2.15245 8.49008 13.37853 -0.018731 0.000601 -0.021417
2.04515 7.20579 0.46615 -0.021965 -0.011186 -0.010377
1.13618 6.25502 0.01515 0.001646 -0.006973 0.013849
2.89973 7.17238 1.68229 -0.005717 0.010572 -0.001053
3.01558 9.31828 0.74982 0.005316 0.007779 -0.000576
3.66746 9.06640 3.11579 0.003460 0.026639 0.016570
4.60246 10.09117 3.25972 -0.019236 -0.010526 -0.003221
4.68924 10.80253 4.45866 -0.006494 -0.014110 -0.016103
3.83631 10.46819 5.50825 -0.019333 -0.018301 0.005774
2.90692 9.42786 5.37431 0.006441 -0.002685 -0.025037
2.82318 8.72799 4.18330 -0.004067 0.012450 0.002592
4.48387 12.27004 7.02730 0.000562 -0.003259 0.009779
5.87237 12.37140 7.06155 -0.013735 0.008396 0.002126
6.45473 0.02994 7.63596 -0.005395 -0.005418 0.003116
5.64588 1.03862 8.16152 -0.013750 0.006682 0.008565
4.25269 0.94471 8.08238 0.001369 -0.009047 -0.000472
3.67737 13.29361 7.51174 0.003832 0.019645 0.008891
7.20435 2.06252 9.85865 -0.003207 0.005568 -0.001499
7.32400 3.43174 10.43109 0.020631 -0.008546 0.013449
6.36435 4.24604 9.82260 0.010480 -0.015588 0.002266
5.67776 3.44892 8.78292 0.009673 -0.002400 0.011314
6.16095 5.57593 10.17747 0.001178 0.005889 -0.009377
7.03651 6.05759 11.14323 -0.014135 0.018306 -0.007753
8.01578 5.25092 11.72788 -0.013073 0.015772 -0.008742
8.18446 3.90711 11.41542 0.007975 -0.007572 0.009170
8.86868 6.10500 12.58269 -0.004621 -0.005513 -0.012087
7.23009 7.45038 11.62939 0.009749 -0.022076 -0.005747
9.29288 8.56265 12.57857 -0.003608 -0.019058 0.002869
10.26426 8.50336 0.08020 -0.008860 -0.003031 -0.004616
11.25430 9.47630 0.11078 0.005759 0.002263 0.003448
11.25728 10.53226 12.67549 0.012818 0.028028 -0.033819
10.22055 10.63610 11.74766 0.012297 0.008073 0.002712
9.24002 9.65088 11.69308 -0.001456 -0.000327 -0.006073
12.58299 11.97207 0.45589 0.044809 0.006316 -0.005430
0.45278 12.10368 0.79809 -0.010262 -0.005134 -0.006033
0.77299 12.50176 2.10213 0.010006 -0.007320 -0.020534
13.21409 12.80199 3.02756 -0.016890 0.007826 0.016314
11.87944 12.77678 2.59911 0.004455 -0.003908 -0.026611
11.55914 12.34904 1.32660 -0.002572 -0.005385 -0.000320
12.57052 12.31850 5.32259 -0.012452 0.009619 0.012356
12.62780 13.03192 6.60442 0.016006 0.002227 -0.037218
0.21067 0.48172 6.50317 0.005495 0.000217 0.007090
0.68857 0.53626 5.07876 0.008219 0.002872 -0.036712
0.63363 1.17229 7.63618 0.007640 -0.005668 0.011569
13.34027 0.96474 8.82094 -0.021187 -0.005982 0.002152
12.17554 0.20203 8.79806 -0.012223 -0.017799 -0.014075
11.80529 12.89134 7.70975 0.015626 -0.007532 -0.010877
11.48234 0.30771 10.09255 0.000355 -0.012998 -0.023657
0.07231 1.49142 10.20117 0.007830 0.021823 -0.014276
11.95608 1.47315 12.24798 0.016145 0.004475 0.013831
10.60700 1.48783 12.64523 -0.016388 -0.012160 -0.014761
10.21056 1.93182 0.44375 -0.007350 -0.006536 -0.005369
11.18527 2.39423 1.32955 -0.037338 -0.001552 -0.016319
12.52939 2.36219 0.95583 0.019284 -0.003087 -0.001722
12.93349 1.89278 13.17044 0.009621 -0.008437 -0.004328
9.79533 3.38509 3.08745 -0.025232 0.008737 -0.022370
8.84794 4.02809 2.28346 0.002924 -0.002091 -0.018656
7.78168 4.70947 2.87416 -0.004564 0.004994 -0.020316
7.65502 4.75218 4.25980 -0.002682 -0.009795 0.009716
8.59824 4.09337 5.06093 -0.004384 0.000126 0.007994
9.65799 3.40817 4.48280 0.019713 -0.011558 -0.000829
5.42324 5.37857 5.42016 -0.011223 0.009965 0.012300
5.15001 6.51924 6.36794 0.023416 0.003410 -0.009314
6.26093 7.37158 6.35919 0.010163 0.011025 -0.010532
7.20259 6.88353 5.33115 0.005203 0.012081 -0.003650
6.41221 8.45081 7.22594 -0.005571 -0.001975 0.009480
5.34434 8.65832 8.08559 -0.031296 -0.005172 0.009706
4.18865 7.87588 8.04430 -0.016095 -0.007425 0.007342
4.05854 6.77297 7.19731 0.000009 0.001636 -0.000755
3.18752 8.50115 8.95256 -0.013108 -0.010743 0.006672
5.14752 9.75705 9.06061 0.000398 0.002064 0.002440
3.08674 10.79044 10.02566 -0.009532 -0.000839 0.001934
1.72425 10.94513 9.75053 -0.004122 -0.007442 0.000345
1.05581 12.11413 10.10030 -0.024840 0.020178 -0.000203
1.75924 13.19378 10.64160 -0.012231 -0.003296 -0.014285
3.08840 12.99655 11.03173 -0.014941 0.016223 0.000683
3.74544 11.79893 10.74981 -0.002603 0.007292 0.011273
1.51553 3.64706 10.05778 0.016400 -0.011255 0.022612
0.11643 3.06719 10.20702 -0.009680 0.002641 0.008887
12.59095 3.59336 9.25261 -0.040853 0.008714 -0.017814
12.98754 4.30821 8.17381 0.003872 0.010937 -0.011885
0.92665 4.53328 7.86564 -0.010185 -0.005691 0.010370
1.88227 4.19069 8.76029 -0.032504 0.006421 -0.031367
11.09629 5.87239 7.96028 0.012301 -0.009095 -0.000194
10.88811 6.99780 7.04220 -0.007759 0.007363 0.002902
11.53200 6.71082 5.82919 0.004261 0.012215 -0.000740
12.32187 5.46705 6.01794 0.034099 -0.033588 -0.010517
11.40559 7.53629 4.71348 -0.005666 -0.003954 0.011102
10.64664 8.68319 4.92623 0.001356 -0.009114 0.025194
10.12564 9.01738 6.17847 -0.010260 -0.012715 0.030017
10.20465 8.18183 7.28136 0.008411 -0.013043 -0.001469
9.34801 10.26599 6.05420 0.004209 0.000916 -0.009972
10.11170 9.66568 3.94702 -0.012326 0.018097 -0.024939
8.62589 11.69527 4.16734 0.002880 -0.024339 -0.000464
7.83046 11.58287 3.02234 0.005715 -0.000285 0.010048
7.03583 12.65341 2.61069 -0.004752 0.008261 -0.007654
7.03847 0.37043 3.35590 -0.004465 0.030909 0.014188
7.87896 0.49582 4.46826 -0.006431 0.012364 -0.004511
8.67345 12.90667 4.86868 -0.006096 0.008122 0.006187
5.58711 1.72909 1.95783 -0.016541 0.012283 0.001660
4.39804 2.45759 2.06173 0.002144 -0.003683 -0.011718
3.75501 2.86833 0.89570 0.010268 -0.006316 0.030125
4.31306 2.54880 13.11054 -0.007137 0.000389 -0.006472
5.49742 1.81687 13.03024 0.005437 -0.006723 0.025490
6.13672 1.41415 0.71313 -0.002371 -0.005115 0.001998
12.09224 6.88366 10.98408 0.013991 0.019906 -0.003725
3.40061 8.49126 1.84041 0.001307 -0.007154 0.048037
6.20868 2.14842 8.85003 0.004587 0.000134 0.010241
8.43235 7.44194 12.38255 -0.009257 0.019057 -0.010770
13.39836 13.01720 4.42548 0.015229 0.019525 0.014121
12.30956 1.05171 10.93399 -0.017310 -0.002437 0.019083
6.73339 5.63162 4.91332 -0.010993 0.013449 -0.003243
3.78919 9.66659 9.49293 0.027424 -0.024064 -0.004949
12.06730 5.03715 7.36624 -0.011423 0.014165 0.034407
9.32121 10.57745 4.69011 -0.000479 -0.002725 0.009345
3.80022 11.09546 6.72957 0.019712 0.010571 -0.020644
12.20582 4.86948 12.14393 0.002677 -0.015453 0.012947
12.55830 8.98560 10.10611 0.016164 0.000266 0.009158
3.10372 6.24163 2.44651 -0.014501 0.002890 -0.008799
3.32430 10.49138 0.61299 -0.007123 0.014285 -0.018667
12.28950 11.47656 12.66994 -0.027951 -0.018954 0.029531
7.78759 1.04861 10.19927 0.016160 -0.041154 0.015543
4.82245 3.82431 7.99355 -0.034085 0.036357 -0.029723
9.78742 5.74485 13.30010 0.031742 -0.030612 0.028876
6.51667 8.41904 11.41872 -0.015963 0.046998 -0.011142
10.94009 2.76914 2.64011 0.034420 -0.007256 0.041807
11.95965 11.28559 5.08143 0.003106 0.010776 0.008628
1.51737 1.27417 4.57759 -0.015067 -0.026872 -0.011206
10.37280 13.31423 10.34110 0.002912 0.018827 0.025311
2.27854 3.71845 11.02852 -0.014282 -0.010670 -0.028344
1.25795 1.01257 10.83980 0.028234 -0.000124 0.005244
4.72306 4.43053 5.13084 0.000827 0.005297 0.000448
8.19801 7.44297 4.89146 -0.014716 -0.026663 -0.005822
2.04795 8.10050 9.16073 -0.008438 0.010399 0.013460
5.96113 10.59564 9.40165 -0.010036 -0.004787 -0.001957
6.20860 1.44236 3.16193 0.014412 -0.016156 -0.016860
10.54300 5.66612 9.03999 0.034731 0.014364 -0.053103
13.07331 4.90304 5.24081 -0.046309 0.035322 0.045816
8.79417 10.88506 6.95998 0.013350 -0.014565 -0.026290
10.25113 9.68409 2.73850 0.002323 -0.005302 0.047188
1.38020 9.91334 11.92224 0.006506 0.004636 0.006271
1.04271 5.26758 0.46852 -0.006890 0.003927 -0.005865
5.23797 10.36343 2.42022 0.004985 0.001145 -0.012296
5.39708 11.62406 4.55598 0.001229 -0.015199 -0.015669
2.22886 9.20926 6.19988 0.003457 0.002977 0.001171
2.08211 7.93688 4.06633 0.004121 0.017546 0.015948
6.51528 11.56527 6.71674 0.011792 -0.007444 -0.003954
7.53808 0.08673 7.72500 0.009299 -0.010002 0.003943
3.62822 1.72738 8.50657 0.001005 0.001690 0.004404
2.59938 13.15099 7.50223 0.014982 0.013256 0.005323
5.39783 6.19249 9.70533 0.007256 0.022178 0.006888
8.96363 3.30077 11.87761 -0.009394 -0.016884 -0.007730
10.28906 7.69432 0.80154 -0.010219 -0.012989 0.002707
12.03015 9.43161 0.87356 -0.003132 -0.006165 0.001027
10.17401 11.48476 11.06854 0.015355 0.008150 -0.004312
8.43643 9.74000 10.96237 0.017518 0.001940 0.000294
1.25062 11.84532 0.10262 0.008001 -0.008142 -0.014309
1.81489 12.53539 2.42381 -0.008957 -0.005705 -0.024421
11.08175 13.06886 3.28055 -0.007442 0.007968 0.020565
10.52015 12.27909 1.00707 0.002265 0.008196 0.019849
1.49641 1.83602 7.60926 0.008269 -0.005703 -0.033775
10.94256 12.22310 7.73721 -0.002093 0.013550 0.027016
9.84069 1.11622 11.96638 0.008024 0.005305 0.020650
9.16249 1.89255 0.73793 -0.001814 0.006796 0.019481
13.28754 2.68078 1.67397 -0.009899 -0.008660 -0.018783
0.52092 1.85575 12.88369 0.003845 -0.010698 -0.025229
8.97686 4.06597 1.20504 0.013148 -0.008534 0.007229
7.06391 5.24401 2.24947 0.005661 -0.005103 0.012005
8.51087 4.14146 6.14841 -0.021268 0.013488 0.010286
10.40823 2.90397 5.09447 -0.007073 0.007532 -0.008151
7.28560 9.10240 7.23721 0.006319 -0.012481 -0.016126
3.16400 6.15457 7.17679 -0.013532 0.016537 0.015673
1.14986 10.14454 9.29204 -0.002211 -0.004755 -0.001347
13.45744 12.13705 9.97096 0.000687 0.009112 -0.000970
3.61821 0.32704 11.54764 -0.005325 0.007664 -0.001387
4.78489 11.68025 11.04369 -0.007974 -0.007901 -0.001818
13.25486 3.36656 11.25109 -0.000749 -0.017370 -0.021727
11.53299 3.42518 9.45339 0.024385 -0.004512 0.011571
1.19882 5.01080 6.92469 0.014972 0.007147 -0.022025
2.93435 4.40568 8.58381 0.030070 0.009261 -0.020160
11.83866 7.28676 3.74445 0.001232 -0.008570 -0.004078
9.75565 8.42693 8.24492 0.003015 0.004334 -0.021151
7.80829 10.64521 2.46840 -0.000599 -0.016760 -0.001261
6.37992 12.53888 1.74880 0.007865 -0.008494 -0.000255
7.86649 1.43157 5.02290 -0.004686 0.013444 -0.003129
9.30548 13.00100 5.74989 -0.011624 0.006749 -0.005973
4.01000 2.70569 3.05032 -0.004185 0.006801 0.012016
2.83446 3.44995 0.97063 0.014666 -0.000535 0.020237
5.91456 1.53943 12.06266 0.010781 -0.009939 -0.011501
7.07334 0.86369 0.63774 0.005265 -0.005044 -0.018346
11.30731 6.63296 10.37389 0.011362 -0.006888 0.011466
3.79308 2.87462 12.21069 0.006955 -0.012551 0.017628
-----------------------------------------------------------------------------------
total drift: -0.026593 -0.041987 0.028046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5158698747 eV
energy without entropy= -1428.5647732818 energy(sigma->0) = -1428.53217101
d Force = 0.3337687E-02[-0.292E-03, 0.697E-02] d Energy = 0.3326952E-02 0.107E-04
d Force =-0.1026881E+01[-0.104E+01,-0.101E+01] d Ewald =-0.1026882E+01 0.752E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003327 1 .order -0.003338 -0.006967 0.000292
(g-gl).g = 0.240E-01 g.g = 0.240E-01 gl.gl = 0.179E-01
g(Force) = 0.240E-01 g(Stress)= 0.000E+00 ortho =-0.199E-04
gamma = 1.33851
trial = 0.29036
opt step = 0.27869 (harmonic = 0.27869) maximal distance =0.00214625
next E = -1428.515886 (d E = -0.00334)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8872346E-05 (-0.1021579E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5079816 magnetization
free energy = -0.142851587494E+04 energy without entropy= -0.142856475718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3566383E-06 (-0.2603910E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5079816 magnetization
free energy = -0.142851587530E+04 energy without entropy= -0.142856478409E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1306 2 -55.2178 3 -55.2376 4 -57.1542 5 -55.0768
6 -55.2837 7 -55.3006 8 -55.1842 9 -57.2248 10 -57.2403
11 -55.3413 12 -54.4226 13 -54.3027 14 -55.8525 15 -54.3576
16 -54.4731 17 -55.6663 18 -54.2470 19 -54.3455 20 -55.3949
21 -54.4000 22 -54.2379 23 -57.4067 24 -55.5176 25 -55.5137
26 -57.4516 27 -55.4172 28 -55.5224 29 -55.4868 30 -55.3381
31 -57.3814 32 -57.4316 33 -55.3070 34 -54.1076 35 -54.0575
36 -55.4154 37 -53.8668 38 -54.1293 39 -55.5606 40 -54.1283
41 -54.2942 42 -55.2430 43 -54.2566 44 -54.1149 45 -57.2924
46 -55.3187 47 -55.4004 48 -57.2885 49 -55.2681 50 -55.4686
51 -55.2402 52 -55.1860 53 -56.9319 54 -57.4829 55 -55.3620
56 -54.1943 57 -54.2815 58 -55.6912 59 -54.1667 60 -54.2624
61 -55.9674 62 -54.3680 63 -54.5441 64 -55.3865 65 -54.6531
66 -54.4969 67 -57.2034 68 -55.3746 69 -55.3766 70 -57.2670
71 -55.2190 72 -55.3218 73 -55.3669 74 -55.2976 75 -57.3066
76 -57.1608 77 -55.2908 78 -54.1511 79 -54.2062 80 -55.7358
81 -54.1218 82 -54.1724 83 -56.4303 84 -55.0132 85 -55.0164
86 -56.0285 87 -55.1703 88 -54.6051 89 -57.8609 90 -55.5915
91 -55.5981 92 -57.7079 93 -55.4029 94 -55.4318 95 -55.4133
96 -55.3921 97 -57.3386 98 -57.2823 99 -55.4360 100 -54.5302
101 -54.4179 102 -55.8480 103 -54.3013 104 -54.5084 105 -55.4461
106 -53.7754 107 -53.8377 108 -53.6424 109 -53.9667 110 -54.0323
111 -70.2563 112 -70.5966 113 -70.8924 114 -70.8520 115 -70.6725
116 -70.5601 117 -70.5839 118 -70.6815 119 -71.1694 120 -70.7822
121 -77.2439 122 -75.8228 123 -75.7968 124 -75.9251 125 -75.9744
126 -76.8390 127 -76.0792 128 -76.1729 129 -76.1226 130 -76.1371
131 -77.3042 132 -76.0723 133 -75.9257 134 -75.5176 135 -75.7336
136 -77.1768 137 -75.8355 138 -76.0055 139 -75.9955 140 -75.8706
141 -77.1044 142 -76.6797 143 -76.4258 144 -76.0524 145 -75.9704
146 -37.9332 147 -38.0814 148 -37.6031 149 -37.6131 150 -37.7339
151 -37.7419 152 -37.4705 153 -37.4943 154 -37.7318 155 -37.6326
156 -38.3901 157 -38.1984 158 -37.2665 159 -37.3938 160 -36.9408
161 -37.2631 162 -37.3167 163 -37.4043 164 -37.5660 165 -37.4229
166 -38.2722 167 -38.1005 168 -37.2370 169 -37.7077 170 -37.3984
171 -37.4219 172 -37.6033 173 -37.7069 174 -38.0235 175 -37.8542
176 -38.1654 177 -38.2520 178 -37.2546 179 -37.6586 180 -37.3564
181 -37.1853 182 -37.8476 183 -38.0886 184 -38.1738 185 -37.7345
186 -38.3156 187 -38.3454 188 -37.6881 189 -37.7291 190 -37.5829
191 -37.7991 192 -36.8666 193 -37.0245 194 -37.3266 195 -37.5598
196 -39.8372 197 -36.8024
E-fermi : -0.3765 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9563 2.00000
2 -22.6619 2.00000
3 -22.6464 2.00000
4 -22.6316 2.00000
5 -22.6118 2.00000
6 -22.5595 2.00000
7 -22.5158 2.00000
8 -22.5084 2.00000
9 -22.4350 2.00000
10 -22.4191 2.00000
11 -22.3836 2.00000
12 -22.3724 2.00000
13 -22.3344 2.00000
14 -22.2461 2.00000
15 -22.2050 2.00000
16 -22.0891 2.00000
17 -22.0707 2.00000
18 -21.9570 2.00000
19 -21.9078 2.00000
20 -21.8702 2.00000
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22 -21.8418 2.00000
23 -21.7818 2.00000
24 -21.7209 2.00000
25 -21.4624 2.00000
26 -20.2408 2.00000
27 -19.9286 2.00000
28 -19.8638 2.00000
29 -19.8489 2.00000
30 -19.7632 2.00000
31 -19.7219 2.00000
32 -19.6987 2.00000
33 -19.6926 2.00000
34 -19.6446 2.00000
35 -19.3592 2.00000
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40 -17.7183 2.00000
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50 -16.3774 2.00000
51 -15.9983 2.00000
52 -15.9335 2.00000
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55 -15.5972 2.00000
56 -15.3415 2.00000
57 -15.2496 2.00000
58 -15.2267 2.00000
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60 -14.9797 2.00000
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62 -14.7617 2.00000
63 -14.7274 2.00000
64 -14.7028 2.00000
65 -14.4040 2.00000
66 -14.3127 2.00000
67 -14.2795 2.00000
68 -14.1949 2.00000
69 -14.1767 2.00000
70 -14.1529 2.00000
71 -14.0622 2.00000
72 -14.0178 2.00000
73 -13.9666 2.00000
74 -13.9524 2.00000
75 -13.9044 2.00000
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79 -13.4717 2.00000
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83 -12.8634 2.00000
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88 -12.4852 2.00000
89 -12.4263 2.00000
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93 -11.9382 2.00000
94 -11.7152 2.00000
95 -11.6943 2.00000
96 -11.5996 2.00000
97 -11.4391 2.00000
98 -11.4278 2.00000
99 -11.2979 2.00000
100 -11.1863 2.00000
101 -11.1511 2.00000
102 -11.0497 2.00000
103 -11.0227 2.00000
104 -10.9770 2.00000
105 -10.9509 2.00000
106 -10.8790 2.00000
107 -10.8209 2.00000
108 -10.6657 2.00000
109 -10.6283 2.00000
110 -10.5493 2.00000
111 -10.5236 2.00000
112 -10.5096 2.00000
113 -10.3987 2.00000
114 -10.3557 2.00000
115 -10.3130 2.00000
116 -10.2475 2.00000
117 -10.2439 2.00000
118 -10.1787 2.00000
119 -10.1639 2.00000
120 -10.0768 2.00000
121 -10.0327 2.00000
122 -9.9846 2.00000
123 -9.8989 2.00000
124 -9.7776 2.00000
125 -9.6919 2.00000
126 -9.5499 2.00000
127 -9.4490 2.00000
128 -9.3986 2.00000
129 -9.3056 2.00000
130 -9.1972 2.00000
131 -9.1565 2.00000
132 -9.0978 2.00000
133 -9.0724 2.00000
134 -9.0229 2.00000
135 -8.9291 2.00000
136 -8.8366 2.00000
137 -8.7967 2.00000
138 -8.7792 2.00000
139 -8.7603 2.00000
140 -8.6819 2.00000
141 -8.6725 2.00000
142 -8.4461 2.00000
143 -8.3816 2.00000
144 -8.3250 2.00000
145 -8.2625 2.00000
146 -8.1205 2.00000
147 -8.0842 2.00000
148 -8.0553 2.00000
149 -7.9903 2.00000
150 -7.8864 2.00000
151 -7.8362 2.00000
152 -7.8205 2.00000
153 -7.7777 2.00000
154 -7.7656 2.00000
155 -7.6901 2.00000
156 -7.6458 2.00000
157 -7.6013 2.00000
158 -7.5488 2.00000
159 -7.5033 2.00000
160 -7.4014 2.00000
161 -7.3675 2.00000
162 -7.3215 2.00000
163 -7.2763 2.00000
164 -7.1928 2.00000
165 -7.1752 2.00000
166 -7.1381 2.00000
167 -7.1183 2.00000
168 -7.0998 2.00000
169 -7.0913 2.00000
170 -7.0773 2.00000
171 -7.0323 2.00000
172 -7.0111 2.00000
173 -6.9981 2.00000
174 -6.9820 2.00000
175 -6.9420 2.00000
176 -6.9137 2.00000
177 -6.8901 2.00000
178 -6.8631 2.00000
179 -6.8325 2.00000
180 -6.7990 2.00000
181 -6.7876 2.00000
182 -6.7730 2.00000
183 -6.7229 2.00000
184 -6.7154 2.00000
185 -6.6646 2.00000
186 -6.6622 2.00000
187 -6.6393 2.00000
188 -6.6149 2.00000
189 -6.5665 2.00000
190 -6.5483 2.00000
191 -6.4990 2.00000
192 -6.4576 2.00000
193 -6.4364 2.00000
194 -6.4182 2.00000
195 -6.3765 2.00000
196 -6.3599 2.00000
197 -6.3537 2.00000
198 -6.3334 2.00000
199 -6.3132 2.00000
200 -6.2692 2.00000
201 -6.2484 2.00000
202 -6.2073 2.00000
203 -6.1740 2.00000
204 -6.1568 2.00000
205 -6.1239 2.00000
206 -6.1021 2.00000
207 -6.0822 2.00000
208 -6.0751 2.00000
209 -6.0267 2.00000
210 -6.0098 2.00000
211 -5.9826 2.00000
212 -5.9715 2.00000
213 -5.9273 2.00000
214 -5.9209 2.00000
215 -5.8920 2.00000
216 -5.8809 2.00000
217 -5.8659 2.00000
218 -5.8445 2.00000
219 -5.8267 2.00000
220 -5.8029 2.00000
221 -5.7762 2.00000
222 -5.7450 2.00000
223 -5.7328 2.00000
224 -5.6883 2.00000
225 -5.6676 2.00000
226 -5.6594 2.00000
227 -5.6145 2.00000
228 -5.5959 2.00000
229 -5.5507 2.00000
230 -5.5290 2.00000
231 -5.5077 2.00000
232 -5.4947 2.00000
233 -5.4930 2.00000
234 -5.4381 2.00000
235 -5.4267 2.00000
236 -5.3732 2.00000
237 -5.3542 2.00000
238 -5.3328 2.00000
239 -5.3041 2.00000
240 -5.2819 2.00000
241 -5.2592 2.00000
242 -5.2306 2.00000
243 -5.2149 2.00000
244 -5.1846 2.00000
245 -5.1623 2.00000
246 -5.1549 2.00000
247 -5.0931 2.00000
248 -5.0782 2.00000
249 -5.0674 2.00000
250 -5.0552 2.00000
251 -5.0301 2.00000
252 -4.9873 2.00000
253 -4.9521 2.00000
254 -4.9422 2.00000
255 -4.9116 2.00000
256 -4.8928 2.00000
257 -4.8269 2.00000
258 -4.8144 2.00000
259 -4.7942 2.00000
260 -4.7597 2.00000
261 -4.7446 2.00000
262 -4.7111 2.00000
263 -4.6693 2.00000
264 -4.6180 2.00000
265 -4.6022 2.00000
266 -4.5365 2.00000
267 -4.4664 2.00000
268 -4.3767 2.00000
269 -4.3173 2.00000
270 -4.2899 2.00000
271 -4.2662 2.00000
272 -4.1254 2.00000
273 -4.1206 2.00000
274 -4.0867 2.00000
275 -4.0583 2.00000
276 -3.9723 2.00000
277 -3.9663 2.00000
278 -3.8481 2.00000
279 -3.7922 2.00000
280 -3.6870 2.00000
281 -3.5840 2.00000
282 -3.5450 2.00000
283 -3.4308 2.00000
284 -3.4205 2.00000
285 -3.4026 2.00000
286 -3.3835 2.00000
287 -3.2425 2.00000
288 -3.1130 2.00000
289 -3.0404 2.00000
290 -2.9647 2.00000
291 -2.9123 2.00000
292 -2.8842 2.00000
293 -2.8486 2.00000
294 -2.8455 2.00000
295 -2.8275 2.00000
296 -2.7911 2.00000
297 -2.7618 2.00000
298 -2.7309 2.00000
299 -2.7194 2.00000
300 -2.6570 2.00000
301 -2.6095 2.00000
302 -2.6057 2.00000
303 -2.5772 2.00000
304 -2.5365 2.00000
305 -2.4913 2.00000
306 -2.4710 2.00000
307 -2.4516 2.00000
308 -2.3687 2.00000
309 -2.3535 2.00000
310 -2.3490 2.00000
311 -2.3308 2.00000
312 -2.2989 2.00000
313 -2.2785 2.00000
314 -2.2663 2.00000
315 -2.2138 2.00000
316 -2.1972 2.00000
317 -2.1612 2.00000
318 -2.0567 2.00000
319 -1.9697 2.00000
320 -1.9152 2.00000
321 -1.8796 2.00000
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324 -1.7950 2.00000
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326 -1.7687 2.00000
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336 -1.4477 2.00000
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340 -1.2935 2.00000
341 -1.1855 2.00000
342 -0.8736 2.00247
343 -0.7022 2.04349
344 -0.6267 2.07071
345 -0.5361 1.97893
346 -0.5122 1.90440
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348 0.6176 -0.00000
349 0.8072 -0.00000
350 0.8697 -0.00000
351 1.0436 -0.00000
352 1.1720 -0.00000
353 1.6231 -0.00000
354 1.6442 -0.00000
355 1.7990 -0.00000
356 1.8199 -0.00000
357 1.8662 -0.00000
358 1.9380 -0.00000
359 1.9514 -0.00000
360 2.1354 -0.00000
361 2.2003 -0.00000
362 2.7040 -0.00000
363 2.9429 -0.00000
364 3.0398 -0.00000
365 3.0533 -0.00000
366 3.0988 -0.00000
367 3.1922 -0.00000
368 3.2142 -0.00000
369 3.2499 -0.00000
370 3.3307 -0.00000
371 3.3457 -0.00000
372 3.3812 -0.00000
373 3.4078 -0.00000
374 3.5012 -0.00000
375 3.5739 -0.00000
376 3.5775 -0.00000
377 3.6119 -0.00000
378 3.6365 -0.00000
379 3.7131 -0.00000
380 3.8012 -0.00000
381 3.8422 -0.00000
382 4.0152 -0.00000
383 4.0942 -0.00000
384 4.1998 -0.00000
385 4.4237 -0.00000
386 4.5858 -0.00000
387 4.6265 -0.00000
388 4.6544 -0.00000
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394 4.8489 -0.00000
395 4.8978 -0.00000
396 4.9634 0.00000
397 4.9827 0.00000
398 5.0092 0.00000
399 5.0327 0.00000
400 5.0568 0.00000
401 5.0725 0.00000
402 5.1179 0.00000
403 5.1281 0.00000
404 5.1600 0.00000
405 5.2470 0.00000
406 5.2759 0.00000
407 5.4024 0.00000
408 5.4481 0.00000
409 5.5023 0.00000
410 5.5638 0.00000
411 5.6369 0.00000
412 5.7026 0.00000
413 5.7374 0.00000
414 5.8350 0.00000
415 5.9089 0.00000
416 5.9810 0.00000
417 6.0177 0.00000
418 6.1170 0.00000
419 6.1788 0.00000
420 6.2076 0.00000
421 6.2499 0.00000
422 6.3061 0.00000
423 6.3563 0.00000
424 6.3905 0.00000
425 6.4019 0.00000
426 6.4635 0.00000
427 6.5436 0.00000
428 6.5976 0.00000
429 6.6283 0.00000
430 6.7030 0.00000
431 6.7376 0.00000
432 6.7484 0.00000
433 6.7642 0.00000
434 6.8178 0.00000
435 6.8262 0.00000
436 6.8830 0.00000
437 6.9168 0.00000
438 6.9472 0.00000
439 6.9695 0.00000
440 7.0188 0.00000
441 7.0348 0.00000
442 7.0605 0.00000
443 7.1099 0.00000
444 7.1647 0.00000
445 7.1738 0.00000
446 7.2082 0.00000
447 7.2301 0.00000
448 7.2565 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.451 -0.031 -0.317 -0.105 -0.003 -0.070
-4.357 2.232 0.285 0.052 0.242 0.067 0.003 0.046
-0.451 0.285 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.317 0.242 0.247 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3800.25596 66.74770 -2991.83800 -193.24362 2260.82625 1106.06192
Hartree 6004.62648 9643.27256 6507.16072 -315.63839 1152.65853 189.18156
E(xc) -2772.55263 -2774.46915 -2772.21754 0.99685 5.80388 4.95582
Local -10839.01371-18437.12184-12208.32801 535.60426 -3341.96279 -1214.47732
n-local -1260.08719 -1258.70656 -1257.94892 -7.95147 -0.05834 -4.84960
augment 137.05304 139.35087 140.81673 -0.39018 2.27662 0.22718
Kinetic 11609.83665 11704.85300 11663.16611 -18.59585 -80.90896 -79.33473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0942290 -15.7743387 -18.8898085 0.7816039 -1.3648225 1.7648294
in kB -13.1707455 -10.3392771 -12.3813091 0.5123016 -0.8945717 1.1567560
external PRESSURE = -11.9637772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.883E+01 0.485E+01 0.602E+02 0.119E-11 0.536E-12 0.789E-12 -.886E+01 -.489E+01 -.602E+02 0.400E-02 -.271E-02 0.794E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63166 5.99117 11.89984 0.010520 -0.006979 0.015028
0.32739 6.68900 12.46605 0.026045 -0.004595 0.033091
0.41476 7.96422 11.88935 0.008182 0.003905 0.016222
12.80431 8.08045 10.89072 0.011969 -0.009184 0.013594
1.33899 8.90578 12.32987 -0.005574 0.000662 -0.003613
2.15245 8.49008 13.37852 -0.018417 -0.000166 -0.020582
2.04518 7.20579 0.46616 -0.022609 -0.010586 -0.011246
1.13620 6.25503 0.01515 0.001808 -0.007687 0.014500
2.89976 7.17238 1.68231 -0.005640 0.010258 -0.001179
3.01560 9.31827 0.74985 0.004864 0.007790 -0.001379
3.66748 9.06640 3.11580 0.002338 0.026026 0.017805
4.60244 10.09117 3.25979 -0.018249 -0.010926 -0.005923
4.68925 10.80254 4.45866 -0.007605 -0.014336 -0.014183
3.83630 10.46818 5.50826 -0.017968 -0.017498 0.004444
2.90695 9.42787 5.37426 0.005195 -0.002860 -0.022839
2.82317 8.72797 4.18331 -0.002337 0.012992 0.000469
4.48387 12.27003 7.02729 0.000224 -0.002363 0.009997
5.87236 12.37142 7.06157 -0.013594 0.006898 0.001422
6.45473 0.02993 7.63595 -0.005652 -0.003928 0.003935
5.64588 1.03864 8.16152 -0.013551 0.005095 0.007756
4.25269 0.94468 8.08236 0.001682 -0.007438 0.000352
3.67735 13.29361 7.51175 0.004088 0.018212 0.008146
7.20436 2.06253 9.85865 -0.002339 0.003016 -0.001295
7.32401 3.43175 10.43111 0.020058 -0.008527 0.012891
6.36433 4.24601 9.82257 0.011065 -0.013458 0.003514
5.67774 3.44891 8.78290 0.007044 -0.001854 0.008703
6.16092 5.57593 10.17745 0.001455 0.004615 -0.009587
7.03648 6.05757 11.14322 -0.013033 0.018547 -0.006978
8.01580 5.25095 11.72790 -0.013831 0.013320 -0.009973
8.18449 3.90710 11.41544 0.007599 -0.006337 0.009193
8.86870 6.10501 12.58271 -0.001941 -0.006279 -0.009775
7.23009 7.45036 11.62939 0.007555 -0.018979 -0.005978
9.29290 8.56266 12.57858 -0.004896 -0.018552 0.001375
10.26427 8.50336 0.08021 -0.007975 -0.003153 -0.003741
11.25435 9.47630 0.11083 0.004069 0.002457 0.001508
11.25725 10.53223 12.67548 0.014038 0.027875 -0.032361
10.22053 10.63610 11.74766 0.011624 0.008306 0.002233
9.23997 9.65088 11.69304 0.000416 -0.000944 -0.004123
12.58299 11.97206 0.45587 0.042894 0.007132 -0.003119
0.45275 12.10371 0.79815 -0.009209 -0.006357 -0.008626
0.77303 12.50177 2.10215 0.007341 -0.006804 -0.018790
13.21407 12.80198 3.02760 -0.014319 0.007350 0.014341
11.87948 12.77676 2.59906 0.002624 -0.002981 -0.024056
11.55910 12.34904 1.32658 -0.000190 -0.005641 -0.002314
12.57053 12.31849 5.32258 -0.012318 0.009301 0.012033
12.62780 13.03193 6.60438 0.015171 0.001988 -0.035291
0.21065 0.48173 6.50322 0.005695 -0.000400 0.004690
0.68857 0.53627 5.07881 0.006152 0.001147 -0.035769
0.63360 1.17231 7.63621 0.007414 -0.005472 0.012868
13.34023 0.96477 8.82099 -0.019492 -0.006286 -0.000358
12.17554 0.20202 8.79800 -0.012321 -0.016747 -0.010923
11.80529 12.89133 7.70973 0.016098 -0.007635 -0.012129
11.48236 0.30771 10.09252 0.000413 -0.012909 -0.023540
0.07232 1.49143 10.20121 0.007293 0.021187 -0.015018
11.95610 1.47317 12.24799 0.013672 0.003464 0.012213
10.60698 1.48781 12.64517 -0.014203 -0.010808 -0.012117
10.21060 1.93183 0.44375 -0.009221 -0.007500 -0.007124
11.18525 2.39424 1.32955 -0.034991 -0.001085 -0.015245
12.52941 2.36221 0.95589 0.017543 -0.004242 -0.004538
12.93344 1.89279 13.17046 0.011542 -0.007669 -0.002754
9.79533 3.38510 3.08745 -0.023767 0.007876 -0.021335
8.84795 4.02809 2.28347 0.000756 -0.000564 -0.019031
7.78163 4.70950 2.87415 -0.001723 0.003027 -0.019925
7.65504 4.75217 4.25980 -0.004501 -0.008420 0.008865
8.59824 4.09337 5.06091 -0.002156 -0.001347 0.009017
9.65804 3.40813 4.48281 0.017264 -0.009948 -0.001173
5.42324 5.37856 5.42015 -0.011211 0.009452 0.012053
5.15003 6.51923 6.36792 0.021883 0.003623 -0.008245
6.26091 7.37160 6.35923 0.011270 0.009691 -0.012269
7.20258 6.88354 5.33117 0.002914 0.010943 -0.002492
6.41221 8.45082 7.22595 -0.006264 -0.001314 0.010455
5.34431 8.65835 8.08561 -0.029556 -0.005920 0.008464
4.18867 7.87586 8.04428 -0.016721 -0.006376 0.008386
4.05856 6.77296 7.19730 0.000563 0.001358 -0.001308
3.18754 8.50113 8.95253 -0.012463 -0.009976 0.006778
5.14754 9.75708 9.06061 -0.000575 0.001690 0.002668
3.08675 10.79044 10.02565 -0.009246 -0.001527 0.001680
1.72425 10.94510 9.75052 -0.004772 -0.006002 0.000776
1.05580 12.11413 10.10030 -0.024126 0.019155 -0.000378
1.75926 13.19376 10.64161 -0.013026 -0.002538 -0.014181
3.08842 12.99656 11.03174 -0.014322 0.014782 0.000385
3.74548 11.79892 10.74981 -0.003621 0.008557 0.011464
1.51556 3.64705 10.05783 0.015009 -0.011023 0.020606
0.11644 3.06720 10.20700 -0.009421 0.002330 0.010332
12.59097 3.59335 9.25261 -0.042107 0.009177 -0.018589
12.98752 4.30821 8.17379 0.004859 0.010437 -0.010924
0.92665 4.53326 7.86568 -0.011825 -0.004906 0.008623
1.88224 4.19067 8.76030 -0.030264 0.006379 -0.030104
11.09629 5.87239 7.96027 0.013890 -0.008222 -0.003675
10.88811 6.99780 7.04218 -0.007483 0.006966 0.003126
11.53198 6.71083 5.82919 0.004685 0.010902 0.000193
12.32187 5.46704 6.01794 0.029896 -0.029766 -0.007198
11.40556 7.53630 4.71352 -0.004770 -0.004167 0.009107
10.64664 8.68320 4.92624 0.000992 -0.008621 0.025063
10.12565 9.01736 6.17848 -0.010387 -0.011725 0.028671
10.20468 8.18181 7.28134 0.007754 -0.012680 -0.000524
9.34803 10.26597 6.05418 0.004579 0.000317 -0.010476
10.11170 9.66570 3.94702 -0.012288 0.017246 -0.021620
8.62588 11.69528 4.16731 0.004386 -0.024874 0.001644
7.83046 11.58288 3.02233 0.004527 -0.000807 0.008169
7.03579 12.65341 2.61064 -0.003398 0.008010 -0.006173
7.03848 0.37041 3.35592 -0.005969 0.031290 0.012293
7.87897 0.49580 4.46826 -0.005663 0.013203 -0.002617
8.67350 12.90666 4.86872 -0.007375 0.008329 0.004617
5.58712 1.72909 1.95786 -0.016203 0.011968 0.000282
4.39804 2.45759 2.06167 0.002249 -0.003502 -0.008663
3.75501 2.86833 0.89570 0.009450 -0.005842 0.028362
4.31305 2.54881 13.11049 -0.007075 0.000334 -0.004145
5.49741 1.81689 13.03029 0.005819 -0.007001 0.021970
6.13671 1.41416 0.71312 -0.001367 -0.005903 0.004101
12.09219 6.88366 10.98405 0.014659 0.020327 -0.003349
3.40063 8.49126 1.84044 0.001068 -0.007160 0.046682
6.20867 2.14842 8.85000 0.005224 0.000825 0.011475
8.43237 7.44194 12.38255 -0.009457 0.018920 -0.010810
13.39837 13.01717 4.42550 0.014773 0.020057 0.013980
12.30957 1.05173 10.93398 -0.017370 -0.002554 0.019995
6.73337 5.63161 4.91332 -0.010074 0.013314 -0.003244
3.78921 9.66660 9.49290 0.026635 -0.024116 -0.004614
12.06729 5.03714 7.36622 -0.011171 0.013531 0.035311
9.32123 10.57746 4.69010 -0.001667 -0.001740 0.008821
3.80022 11.09546 6.72955 0.018994 0.010217 -0.019007
12.20582 4.86950 12.14392 0.002787 -0.014881 0.012683
12.55826 8.98562 10.10608 0.016164 0.000092 0.009387
3.10375 6.24161 2.44653 -0.014403 0.002772 -0.008735
3.32430 10.49137 0.61300 -0.007220 0.013819 -0.018479
12.28948 11.47656 12.66995 -0.027158 -0.018837 0.028058
7.78763 1.04859 10.19929 0.014877 -0.039504 0.014602
4.82236 3.82432 7.99347 -0.030703 0.035464 -0.026635
9.78750 5.74484 13.30016 0.028932 -0.029798 0.026513
6.51662 8.41906 11.41870 -0.013848 0.044778 -0.010330
10.94011 2.76914 2.64014 0.032637 -0.007146 0.040327
11.95966 11.28558 5.08140 0.003220 0.011258 0.009241
1.51731 1.27414 4.57765 -0.012857 -0.025206 -0.012946
10.37284 13.31421 10.34104 0.002755 0.018949 0.026081
2.27856 3.71847 11.02856 -0.014053 -0.010714 -0.027932
1.25797 1.01257 10.83985 0.027697 -0.000332 0.004477
4.72306 4.43051 5.13083 0.001211 0.006271 0.000924
8.19795 7.44296 4.89150 -0.012024 -0.025569 -0.007131
2.04800 8.10048 9.16069 -0.009120 0.010369 0.013732
5.96115 10.59567 9.40167 -0.009226 -0.004216 -0.001785
6.20860 1.44235 3.16193 0.014563 -0.016275 -0.016807
10.54304 5.66611 9.03990 0.032186 0.013903 -0.048446
13.07324 4.90310 5.24090 -0.041999 0.032219 0.041070
8.79420 10.88502 6.95993 0.012676 -0.013813 -0.025141
10.25110 9.68412 2.73855 0.003061 -0.005694 0.044021
1.38018 9.91335 11.92222 0.006535 0.004003 0.006577
1.04272 5.26757 0.46854 -0.006850 0.004711 -0.006286
5.23793 10.36341 2.42028 0.005227 0.001263 -0.012516
5.39706 11.62407 4.55601 0.001744 -0.014724 -0.015777
2.22890 9.20927 6.19983 0.003064 0.002874 0.001713
2.08213 7.93687 4.06629 0.003372 0.016912 0.016188
6.51525 11.56528 6.71675 0.011833 -0.007420 -0.003943
7.53807 0.08675 7.72500 0.009410 -0.010173 0.003880
3.62824 1.72736 8.50656 0.000827 0.001715 0.004390
2.59938 13.15096 7.50222 0.014788 0.013398 0.005403
5.39777 6.19249 9.70529 0.007909 0.021784 0.007356
8.96369 3.30076 11.87764 -0.010064 -0.016447 -0.008173
10.28909 7.69431 0.80157 -0.010495 -0.012496 0.002009
12.03021 9.43161 0.87362 -0.003544 -0.006018 0.000560
10.17397 11.48477 11.06852 0.015655 0.007627 -0.003652
8.43637 9.74001 10.96233 0.017631 0.001782 0.000500
1.25058 11.84534 0.10266 0.007899 -0.008048 -0.014127
1.81490 12.53540 2.42386 -0.008588 -0.005763 -0.024570
11.08178 13.06884 3.28050 -0.007226 0.007882 0.020477
10.52013 12.27907 1.00701 0.002125 0.008305 0.020189
1.49638 1.83602 7.60931 0.008623 -0.005495 -0.033947
10.94257 12.22309 7.73716 -0.002548 0.013271 0.027234
9.84067 1.11620 11.96634 0.007855 0.005213 0.020465
9.16252 1.89254 0.73788 -0.001540 0.006918 0.019710
13.28757 2.68080 1.67400 -0.009724 -0.008575 -0.018497
0.52090 1.85577 12.88375 0.003457 -0.010821 -0.025408
8.97682 4.06600 1.20504 0.013438 -0.008775 0.007604
7.06389 5.24403 2.24942 0.005546 -0.005054 0.012128
8.51092 4.14143 6.14841 -0.021587 0.013680 0.009809
10.40826 2.90395 5.09451 -0.007171 0.007613 -0.008426
7.28557 9.10241 7.23724 0.006734 -0.012331 -0.016256
3.16403 6.15456 7.17677 -0.014013 0.016295 0.015769
1.14983 10.14452 9.29203 -0.001702 -0.004480 -0.001109
13.45742 12.13702 9.97095 0.001281 0.009261 -0.000817
3.61824 0.32705 11.54766 -0.005610 0.007443 -0.001595
4.78494 11.68027 11.04371 -0.008414 -0.008102 -0.002077
13.25489 3.36657 11.25108 -0.000917 -0.017372 -0.021844
11.53299 3.42521 9.45334 0.024806 -0.004734 0.011848
1.19878 5.01079 6.92471 0.015337 0.007014 -0.021824
2.93434 4.40567 8.58386 0.029599 0.009220 -0.020385
11.83864 7.28678 3.74450 0.001341 -0.008696 -0.004344
9.75568 8.42691 8.24488 0.002722 0.004476 -0.020417
7.80829 10.64520 2.46837 -0.000495 -0.016042 -0.000634
6.37986 12.53888 1.74874 0.008244 -0.008521 0.000349
7.86650 1.43157 5.02293 -0.004789 0.012654 -0.003740
9.30553 13.00100 5.74995 -0.011921 0.006631 -0.006442
4.01003 2.70566 3.05028 -0.004515 0.006999 0.011920
2.83446 3.44994 0.97058 0.014498 -0.000443 0.020666
5.91453 1.53946 12.06268 0.010963 -0.010005 -0.011220
7.07333 0.86369 0.63779 0.005298 -0.004961 -0.018857
11.30724 6.63296 10.37384 0.011869 -0.006854 0.011932
3.79306 2.87465 12.21066 0.006998 -0.012573 0.017251
-----------------------------------------------------------------------------------
total drift: -0.026443 -0.039527 0.027515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5158753001 eV
energy without entropy= -1428.5647840898 energy(sigma->0) = -1428.53217823
d Force = 0.6267257E-05[ 0.811E-06, 0.117E-04] d Energy = 0.5425391E-05 0.842E-06
d Force = 0.4179410E-01[ 0.418E-01, 0.418E-01] d Ewald = 0.4179403E-01 0.664E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9846535E-03 (-0.7550852E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5087838 magnetization
free energy = -0.142851685960E+04 energy without entropy= -0.142856572143E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1436748E-03 (-0.1924821E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5088449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
0.9556
free energy = -0.142851700327E+04 energy without entropy= -0.142856581386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1187570E-04 (-0.7929608E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5089025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
1.0336 1.6513
free energy = -0.142851699140E+04 energy without entropy= -0.142856581140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2360051E-05 (-0.2182697E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5089025 magnetization
free energy = -0.142851698904E+04 energy without entropy= -0.142856578707E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1314 2 -55.2179 3 -55.2373 4 -57.1534 5 -55.0764
6 -55.2840 7 -55.3006 8 -55.1834 9 -57.2241 10 -57.2412
11 -55.3410 12 -54.4224 13 -54.3022 14 -55.8524 15 -54.3577
16 -54.4726 17 -55.6669 18 -54.2470 19 -54.3459 20 -55.3956
21 -54.4005 22 -54.2379 23 -57.4073 24 -55.5186 25 -55.5147
26 -57.4533 27 -55.4180 28 -55.5238 29 -55.4883 30 -55.3387
31 -57.3832 32 -57.4315 33 -55.3064 34 -54.1068 35 -54.0559
36 -55.4157 37 -53.8651 38 -54.1279 39 -55.5623 40 -54.1296
41 -54.2950 42 -55.2438 43 -54.2575 44 -54.1158 45 -57.2938
46 -55.3187 47 -55.4003 48 -57.2875 49 -55.2684 50 -55.4697
51 -55.2410 52 -55.1865 53 -56.9314 54 -57.4823 55 -55.3621
56 -54.1935 57 -54.2818 58 -55.6904 59 -54.1667 60 -54.2622
61 -55.9668 62 -54.3684 63 -54.5441 64 -55.3864 65 -54.6532
66 -54.4967 67 -57.2032 68 -55.3748 69 -55.3768 70 -57.2662
71 -55.2193 72 -55.3215 73 -55.3667 74 -55.2980 75 -57.3069
76 -57.1606 77 -55.2911 78 -54.1516 79 -54.2062 80 -55.7363
81 -54.1220 82 -54.1727 83 -56.4318 84 -55.0116 85 -55.0148
86 -56.0279 87 -55.1703 88 -54.6052 89 -57.8579 90 -55.5890
91 -55.5956 92 -57.7076 93 -55.4012 94 -55.4295 95 -55.4111
96 -55.3898 97 -57.3374 98 -57.2822 99 -55.4343 100 -54.5290
101 -54.4158 102 -55.8474 103 -54.2995 104 -54.5068 105 -55.4467
106 -53.7763 107 -53.8385 108 -53.6431 109 -53.9677 110 -54.0328
111 -70.2570 112 -70.5955 113 -70.8953 114 -70.8541 115 -70.6731
116 -70.5582 117 -70.5827 118 -70.6820 119 -71.1670 120 -70.7823
121 -77.2445 122 -75.8231 123 -75.7958 124 -75.9247 125 -75.9756
126 -76.8420 127 -76.0763 128 -76.1730 129 -76.1233 130 -76.1328
131 -77.3022 132 -76.0752 133 -75.9248 134 -75.5162 135 -75.7382
136 -77.1776 137 -75.8366 138 -76.0045 139 -75.9952 140 -75.8714
141 -77.1047 142 -76.6778 143 -76.4310 144 -76.0514 145 -75.9742
146 -37.9349 147 -38.0861 148 -37.6014 149 -37.6100 150 -37.7315
151 -37.7411 152 -37.4673 153 -37.4921 154 -37.7315 155 -37.6334
156 -38.3914 157 -38.2018 158 -37.2661 159 -37.3932 160 -36.9406
161 -37.2627 162 -37.3178 163 -37.4054 164 -37.5633 165 -37.4241
166 -38.2720 167 -38.0989 168 -37.2401 169 -37.7093 170 -37.4002
171 -37.4241 172 -37.6077 173 -37.7088 174 -38.0242 175 -37.8571
176 -38.1640 177 -38.2511 178 -37.2552 179 -37.6630 180 -37.3573
181 -37.1862 182 -37.8511 183 -38.0966 184 -38.1705 185 -37.7288
186 -38.3135 187 -38.3443 188 -37.6869 189 -37.7292 190 -37.5841
191 -37.7988 192 -36.8658 193 -37.0250 194 -37.3244 195 -37.5602
196 -39.8379 197 -36.8058
E-fermi : -0.3760 XC(G=0): -7.3709 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9587 2.00000
2 -22.6615 2.00000
3 -22.6413 2.00000
4 -22.6319 2.00000
5 -22.6096 2.00000
6 -22.5565 2.00000
7 -22.5189 2.00000
8 -22.5114 2.00000
9 -22.4420 2.00000
10 -22.4217 2.00000
11 -22.3842 2.00000
12 -22.3714 2.00000
13 -22.3355 2.00000
14 -22.2525 2.00000
15 -22.2042 2.00000
16 -22.0843 2.00000
17 -22.0656 2.00000
18 -21.9612 2.00000
19 -21.9103 2.00000
20 -21.8703 2.00000
21 -21.8651 2.00000
22 -21.8433 2.00000
23 -21.7807 2.00000
24 -21.7198 2.00000
25 -21.4736 2.00000
26 -20.2417 2.00000
27 -19.9295 2.00000
28 -19.8643 2.00000
29 -19.8508 2.00000
30 -19.7616 2.00000
31 -19.7221 2.00000
32 -19.6967 2.00000
33 -19.6924 2.00000
34 -19.6452 2.00000
35 -19.3595 2.00000
36 -18.1354 2.00000
37 -18.0814 2.00000
38 -17.9565 2.00000
39 -17.9225 2.00000
40 -17.7208 2.00000
41 -17.2580 2.00000
42 -17.1186 2.00000
43 -17.0947 2.00000
44 -16.9535 2.00000
45 -16.8807 2.00000
46 -16.8252 2.00000
47 -16.7489 2.00000
48 -16.6715 2.00000
49 -16.5711 2.00000
50 -16.3784 2.00000
51 -15.9962 2.00000
52 -15.9342 2.00000
53 -15.8449 2.00000
54 -15.7342 2.00000
55 -15.5969 2.00000
56 -15.3418 2.00000
57 -15.2481 2.00000
58 -15.2282 2.00000
59 -15.0602 2.00000
60 -14.9806 2.00000
61 -14.9631 2.00000
62 -14.7611 2.00000
63 -14.7267 2.00000
64 -14.7029 2.00000
65 -14.4050 2.00000
66 -14.3113 2.00000
67 -14.2807 2.00000
68 -14.1943 2.00000
69 -14.1763 2.00000
70 -14.1527 2.00000
71 -14.0620 2.00000
72 -14.0188 2.00000
73 -13.9678 2.00000
74 -13.9525 2.00000
75 -13.9040 2.00000
76 -13.8439 2.00000
77 -13.6916 2.00000
78 -13.6178 2.00000
79 -13.4720 2.00000
80 -13.3633 2.00000
81 -13.0241 2.00000
82 -12.8964 2.00000
83 -12.8607 2.00000
84 -12.7574 2.00000
85 -12.6420 2.00000
86 -12.5478 2.00000
87 -12.5300 2.00000
88 -12.4836 2.00000
89 -12.4272 2.00000
90 -12.2697 2.00000
91 -12.1469 2.00000
92 -11.9794 2.00000
93 -11.9400 2.00000
94 -11.7146 2.00000
95 -11.6954 2.00000
96 -11.6002 2.00000
97 -11.4390 2.00000
98 -11.4282 2.00000
99 -11.2976 2.00000
100 -11.1868 2.00000
101 -11.1517 2.00000
102 -11.0503 2.00000
103 -11.0222 2.00000
104 -10.9768 2.00000
105 -10.9510 2.00000
106 -10.8790 2.00000
107 -10.8200 2.00000
108 -10.6656 2.00000
109 -10.6284 2.00000
110 -10.5491 2.00000
111 -10.5228 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3799.39853 67.06957 -2992.22329 -192.56494 2261.00073 1106.32941
Hartree 6005.01100 9643.60415 6507.18061 -315.46114 1152.35868 189.49829
E(xc) -2772.57073 -2774.48803 -2772.23916 0.99799 5.80553 4.95114
Local -10840.10849-18437.78649-12208.00002 534.84173 -3341.71984 -1215.08496
n-local -1260.11879 -1258.74143 -1258.00720 -7.96179 -0.06943 -4.88823
augment 137.05226 139.35371 140.81811 -0.38856 2.27618 0.22891
Kinetic 11609.88017 11704.90564 11663.43500 -18.56690 -80.96489 -78.96205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9540259 -15.7838040 -18.7368664 0.8963851 -1.3130450 2.0725077
in kB -13.0788495 -10.3454811 -12.2810634 0.5875348 -0.8606343 1.3584234
external PRESSURE = -11.9017980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.519E+02 -.367E+02 0.302E+02 0.566E+02 0.404E+02 -.305E+02 -.468E+01 -.363E+01 0.236E+00 0.124E-03 0.121E-03 0.194E-03
0.482E+02 0.327E+02 -.607E+01 -.529E+02 -.363E+02 0.629E+01 0.468E+01 0.362E+01 -.205E+00 0.175E-03 0.154E-03 -.196E-03
0.658E+02 0.176E+02 0.127E+02 -.700E+02 -.197E+02 -.164E+02 0.416E+01 0.216E+01 0.376E+01 0.624E-04 0.387E-03 0.101E-03
0.654E+02 0.123E+02 -.852E+01 -.710E+02 -.125E+02 0.101E+02 0.558E+01 0.237E+00 -.155E+01 0.140E-03 0.198E-03 0.548E-04
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.338E+02 0.534E+02 -.402E+01 -.167E+01 -.384E+01 0.327E-04 0.189E-03 0.607E-04
-.711E+02 -.845E+01 -.317E+02 0.769E+02 0.821E+01 0.303E+02 -.577E+01 0.229E+00 0.133E+01 0.120E-03 0.280E-03 0.790E-04
0.115E+02 -.724E+01 0.423E+02 -.108E+02 0.754E+01 -.482E+02 -.750E+00 -.307E+00 0.589E+01 -.292E-04 -.227E-03 0.120E-03
0.485E+02 -.338E+02 0.471E+02 -.523E+02 0.366E+02 -.504E+02 0.384E+01 -.283E+01 0.331E+01 -.194E-03 -.293E-03 -.126E-03
-.195E+01 0.145E+02 -.594E+02 0.148E+01 -.142E+02 0.651E+02 0.454E+00 -.232E+00 -.569E+01 -.353E-05 -.210E-03 -.149E-03
-.376E+02 0.287E+02 -.385E+02 0.416E+02 -.314E+02 0.417E+02 -.399E+01 0.267E+01 -.319E+01 0.256E-03 -.121E-03 -.744E-04
-.402E+02 -.250E+02 -.977E+01 0.449E+02 0.286E+02 0.986E+01 -.472E+01 -.360E+01 -.110E+00 -.151E-03 0.360E-04 -.276E-03
0.554E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.485E+01 0.338E+01 0.119E+00 -.596E-04 -.195E-03 -.926E-04
0.415E+02 0.308E+02 0.389E+02 -.447E+02 -.353E+02 -.413E+02 0.323E+01 0.445E+01 0.244E+01 0.352E-03 0.324E-04 -.169E-03
0.478E+02 0.296E+02 0.116E+02 -.537E+02 -.297E+02 -.125E+02 0.589E+01 0.388E-01 0.847E+00 0.299E-03 0.229E-03 -.175E-03
-.456E+02 -.331E+02 -.478E+02 0.484E+02 0.374E+02 0.505E+02 -.282E+01 -.426E+01 -.279E+01 -.169E-04 0.253E-03 0.105E-03
-.680E+02 -.695E+01 -.524E+02 0.737E+02 0.627E+01 0.540E+02 -.576E+01 0.667E+00 -.156E+01 -.234E-03 0.300E-03 0.981E-04
0.651E+01 -.259E+02 -.574E+02 -.822E+01 0.275E+02 0.625E+02 0.171E+01 -.166E+01 -.517E+01 0.239E-03 0.166E-03 0.275E-03
0.733E+02 0.117E+02 0.242E+00 -.790E+02 -.125E+02 0.883E+00 0.573E+01 0.812E+00 -.111E+01 0.166E-03 -.174E-03 0.106E-03
-.336E+02 -.270E+02 0.654E+02 0.351E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.515E+01 0.156E-04 -.160E-03 0.174E-05
-.413E+02 -.185E+02 0.139E+02 0.471E+02 0.197E+02 -.149E+02 -.577E+01 -.110E+01 0.969E+00 -.321E-03 -.234E-03 0.293E-03
-.407E+02 0.217E+02 0.633E+02 0.430E+02 -.231E+02 -.685E+02 -.232E+01 0.135E+01 0.525E+01 0.189E-03 -.154E-03 -.989E-05
0.240E+02 -.180E+02 -.569E+02 -.263E+02 0.194E+02 0.621E+02 0.239E+01 -.138E+01 -.522E+01 -.400E-04 0.503E-04 -.276E-03
0.229E+02 0.497E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.569E-01 0.504E+01 0.301E+01 -.144E-04 0.107E-03 0.312E-03
0.381E+02 0.214E+02 0.614E+02 -.417E+02 -.221E+02 -.661E+02 0.353E+01 0.626E+00 0.463E+01 -.391E-03 0.550E-03 0.241E-04
-.180E+00 -.462E+02 -.371E+02 0.784E-01 0.513E+02 0.400E+02 0.986E-01 -.507E+01 -.296E+01 -.257E-03 -.525E-04 -.351E-03
-.279E+02 -.340E+02 -.467E+02 0.312E+02 0.345E+02 0.515E+02 -.334E+01 -.491E+00 -.477E+01 0.219E-03 -.549E-04 -.430E-04
0.379E+02 -.161E+02 -.445E+02 -.400E+02 0.175E+02 0.499E+02 0.209E+01 -.137E+01 -.534E+01 0.343E-03 -.206E-03 -.395E-03
0.440E+02 -.293E+02 -.178E+02 -.488E+02 0.324E+02 0.182E+02 0.483E+01 -.309E+01 -.415E+00 0.840E-04 -.179E-03 -.359E-03
-.142E+02 0.261E+02 0.246E+02 0.164E+02 -.276E+02 -.297E+02 -.221E+01 0.151E+01 0.508E+01 -.385E-03 0.304E-03 0.231E-03
-.397E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.495E+01 0.293E+01 0.461E+00 -.402E-03 0.481E-03 0.396E-03
0.560E+02 0.240E+01 0.319E+02 -.616E+02 -.423E+01 -.363E+02 0.559E+01 0.183E+01 0.431E+01 0.169E-03 -.299E-03 0.671E-04
0.979E+01 -.182E+02 0.177E+02 -.127E+02 0.201E+02 -.225E+02 0.290E+01 -.182E+01 0.484E+01 -.106E-03 0.398E-04 -.769E-06
-----------------------------------------------------------------------------------------------
0.885E+01 0.492E+01 0.602E+02 -.142E-12 -.206E-12 -.952E-12 -.888E+01 -.495E+01 -.602E+02 0.499E-02 -.934E-02 -.683E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63193 5.99101 11.90019 0.006619 -0.008590 0.012994
0.32772 6.68900 12.46651 0.009010 -0.005163 0.017993
0.41494 7.96427 11.88975 0.000733 -0.004717 0.012073
12.80468 8.08036 10.89108 0.012704 -0.004444 0.012455
1.33892 8.90581 12.32989 -0.004096 0.006141 -0.005301
2.15217 8.49004 13.37829 -0.005053 -0.001026 -0.004412
2.04468 7.20568 0.46594 0.000012 0.006397 0.003881
1.13615 6.25490 0.01539 0.000678 -0.005685 0.009766
2.89949 7.17252 1.68214 -0.006132 0.012468 0.001572
3.01556 9.31841 0.74966 0.005150 0.004494 0.006443
3.66739 9.06677 3.11595 -0.004499 0.008568 0.004008
4.60230 10.09100 3.25930 -0.001821 0.009667 0.001935
4.68907 10.80226 4.45844 -0.004040 -0.010285 -0.014141
3.83609 10.46798 5.50828 -0.004713 -0.006656 -0.002565
2.90684 9.42780 5.37423 -0.002998 -0.001846 -0.006296
2.82324 8.72825 4.18325 -0.012287 0.005374 0.007698
4.48389 12.27008 7.02746 -0.002261 -0.001653 0.005211
5.87223 12.37137 7.06151 0.001481 0.004133 0.001707
6.45463 0.02990 7.63607 -0.000564 -0.005856 0.003262
5.64570 1.03860 8.16167 0.000379 0.007501 0.009444
4.25272 0.94475 8.08249 -0.004653 0.000662 0.004068
3.67748 13.29386 7.51185 0.003126 0.009087 0.005149
7.20424 2.06250 9.85858 0.016939 -0.021005 0.012760
7.32422 3.43160 10.43117 0.014492 -0.008473 0.008125
6.36463 4.24601 9.82275 0.006359 -0.013095 -0.000849
5.67794 3.44894 8.78316 -0.005326 0.008777 -0.003433
6.16115 5.57597 10.17742 0.002598 0.005319 -0.007254
7.03646 6.05792 11.14318 -0.014206 0.005516 -0.011589
8.01548 5.25094 11.72762 -0.001474 0.015616 0.000345
8.18442 3.90705 11.41543 0.001624 -0.000443 0.006228
8.86853 6.10485 12.58249 0.008372 -0.005410 0.000083
7.23024 7.45023 11.62931 -0.013520 0.022950 -0.010088
9.29271 8.56234 12.57852 0.004105 0.000506 -0.000524
10.26411 8.50329 0.08013 -0.006863 -0.001758 -0.004795
11.25410 9.47634 0.11058 0.001246 0.009763 -0.008244
11.25763 10.53279 12.67510 -0.001571 -0.006570 -0.009322
10.22078 10.63625 11.74772 0.008162 0.006455 -0.001617
9.24030 9.65085 11.69322 0.002816 -0.002094 -0.002118
12.58355 11.97217 0.45595 0.009551 -0.000987 -0.008824
0.45283 12.10343 0.79768 0.010185 -0.002108 -0.001505
0.77293 12.50164 2.10174 -0.002526 -0.003220 -0.008402
13.21396 12.80211 3.02757 -0.005592 0.004860 0.006540
11.87928 12.77683 2.59903 0.003159 0.001647 -0.008077
11.55934 12.34896 1.32662 0.003385 -0.004024 -0.000391
12.57032 12.31865 5.32279 0.000102 0.018051 0.004115
12.62802 13.03190 6.60411 0.008482 0.006021 -0.016541
0.21083 0.48162 6.50296 0.010438 0.005176 0.007371
0.68863 0.53623 5.07803 0.001592 0.000021 -0.009856
0.63384 1.17215 7.63623 0.004334 -0.009459 -0.002435
13.34020 0.96450 8.82070 -0.017850 0.001600 0.013392
12.17540 0.20181 8.79820 -0.004477 -0.016864 -0.026568
11.80555 12.89126 7.70969 0.009508 -0.009642 -0.009297
11.48225 0.30753 10.09239 -0.006390 -0.006381 -0.000950
0.07237 1.49162 10.20078 0.001146 0.014862 0.001214
11.95619 1.47308 12.24809 0.005220 0.003349 0.016293
10.60693 1.48778 12.64534 -0.000641 -0.008489 -0.010244
10.21021 1.93169 0.44366 -0.004558 -0.001302 0.005638
11.18485 2.39419 1.32933 -0.008090 -0.001308 -0.008821
12.52954 2.36199 0.95544 -0.007810 -0.001568 0.005167
12.93386 1.89264 13.17034 0.001680 -0.010355 -0.008740
9.79503 3.38516 3.08716 -0.008553 0.000943 -0.004244
8.84790 4.02813 2.28314 0.007033 -0.006467 -0.009086
7.78189 4.70934 2.87396 -0.009893 0.006204 0.001973
7.65486 4.75212 4.25992 0.005760 -0.012514 -0.000541
8.59823 4.09334 5.06117 -0.008345 0.002336 -0.001012
9.65799 3.40819 4.48271 0.003602 -0.001773 -0.008900
5.42307 5.37872 5.42037 -0.000864 0.014665 0.009060
5.15020 6.51932 6.36792 0.011716 0.005202 -0.003322
6.26118 7.37161 6.35886 0.000437 0.020168 0.005797
7.20267 6.88363 5.33103 0.004049 0.005678 -0.007221
6.41215 8.45076 7.22605 -0.005534 -0.005798 0.003391
5.34404 8.65811 8.08566 -0.020944 -0.000005 0.008705
4.18832 7.87590 8.04454 -0.013548 -0.016049 -0.001459
4.05848 6.77305 7.19734 0.001645 0.001382 -0.001330
3.18725 8.50112 8.95280 -0.011352 -0.013856 0.005045
5.14742 9.75694 9.06067 -0.003936 -0.011797 -0.005506
3.08656 10.79039 10.02573 -0.001251 -0.001566 0.002559
1.72416 10.94518 9.75060 -0.006145 -0.002041 0.001494
1.05551 12.11440 10.10030 -0.008884 0.005701 -0.002963
1.75894 13.19385 10.64138 -0.004052 -0.000151 -0.009120
3.08811 12.99669 11.03170 -0.011964 0.010106 -0.000991
3.74520 11.79911 10.74998 -0.007888 -0.000030 0.004568
1.51557 3.64693 10.05781 -0.012707 -0.008042 -0.017664
0.11623 3.06716 10.20724 -0.012094 0.000744 -0.019142
12.59025 3.59351 9.25237 0.010349 0.006199 -0.009045
12.98773 4.30833 8.17378 -0.021727 0.005537 -0.001533
0.92647 4.53332 7.86560 -0.004124 0.007041 -0.015692
1.88198 4.19088 8.75981 0.000609 0.001145 -0.013046
11.09650 5.87232 7.96031 0.011976 0.005710 -0.012436
10.88801 6.99793 7.04231 0.005609 -0.007019 -0.007212
11.53214 6.71088 5.82922 0.004519 0.005536 0.004453
12.32233 5.46670 6.01784 -0.012514 0.006739 0.026158
11.40565 7.53616 4.71340 -0.004956 -0.001881 0.009111
10.64666 8.68304 4.92654 -0.004127 -0.000132 0.015531
10.12545 9.01729 6.17880 -0.005637 -0.008682 0.011383
10.20463 8.18172 7.28145 0.002513 -0.007546 0.006105
9.34796 10.26608 6.05412 0.007945 -0.008940 -0.003129
10.11156 9.66585 3.94676 -0.006498 0.000392 0.029356
8.62598 11.69485 4.16748 -0.008296 0.001812 -0.001052
7.83052 11.58279 3.02248 0.003766 0.000001 0.007348
7.03597 12.65356 2.61086 0.002054 0.007702 0.000947
7.03832 0.37094 3.35597 0.003642 0.004867 0.004845
7.87881 0.49612 4.46821 -0.003110 0.008142 -0.004064
8.67314 12.90679 4.86851 -0.006403 -0.002013 0.000704
5.58684 1.72924 1.95769 0.003953 -0.002170 0.010737
4.39808 2.45752 2.06189 -0.007517 0.003504 0.004279
3.75514 2.86826 0.89612 0.005908 -0.003721 0.014633
4.31305 2.54873 13.11073 0.002866 -0.005864 0.005702
5.49756 1.81672 13.03030 0.003493 -0.006260 0.016961
6.13675 1.41399 0.71328 -0.003472 -0.003350 -0.009235
12.09270 6.88394 10.98419 0.012996 -0.002667 0.008277
3.40052 8.49119 1.84090 -0.007409 0.002970 0.017402
6.20879 2.14841 8.85033 -0.006638 -0.001167 0.000439
8.43215 7.44222 12.38239 -0.005034 -0.006837 -0.007487
13.39848 13.01764 4.42557 0.001679 0.002154 -0.004627
12.30927 1.05158 10.93436 0.000572 -0.003059 -0.007966
6.73333 5.63182 4.91328 -0.012823 0.005656 -0.005287
3.78945 9.66619 9.49300 0.004655 -0.004739 0.008132
12.06724 5.03740 7.36682 0.007952 0.005217 0.008242
9.32109 10.57743 4.69027 0.002888 -0.004621 0.001695
3.80048 11.09560 6.72942 0.010776 0.004982 -0.015369
12.20584 4.86919 12.14416 0.008770 0.003905 0.007978
12.55870 8.98549 10.10640 0.015097 0.004693 0.006032
3.10341 6.24175 2.44629 -0.013305 -0.004595 -0.004472
3.32418 10.49160 0.61269 -0.008511 0.002325 -0.015908
12.28924 11.47632 12.67027 -0.006665 -0.000114 0.018404
7.78758 1.04816 10.19934 0.002125 -0.014992 0.007493
4.82246 3.82476 7.99359 -0.015416 0.024228 -0.013328
9.78738 5.74449 13.30014 0.014659 -0.021864 0.015109
6.51676 8.41957 11.41865 0.002593 0.014384 -0.007003
10.94040 2.76900 2.64054 0.019635 -0.004674 0.020385
11.95967 11.28582 5.08171 -0.002168 0.001958 0.003291
1.51745 1.27395 4.57713 -0.003732 -0.015744 -0.019171
10.37264 13.31455 10.34177 0.006176 0.015193 0.014768
2.27821 3.71820 11.02791 0.015943 -0.007378 0.007965
1.25823 1.01256 10.83962 0.016869 0.007560 0.000252
4.72307 4.43075 5.13091 -0.005222 -0.001343 -0.000356
8.19814 7.44262 4.89115 -0.008990 -0.019643 -0.006495
2.04759 8.10070 9.16109 -0.003280 0.010617 0.011258
5.96089 10.59543 9.40151 0.002040 0.009037 0.004084
6.20883 1.44220 3.16167 -0.000652 0.003081 -0.017397
10.54323 5.66635 9.03975 0.023612 0.009181 -0.029053
13.07308 4.90323 5.24093 -0.013231 0.006791 0.016947
8.79419 10.88505 6.95992 0.010506 -0.010338 -0.023340
10.25134 9.68389 2.73888 0.003451 -0.000123 0.006422
1.38034 9.91332 11.92243 0.005456 0.007296 0.003708
1.04257 5.26772 0.46836 -0.006912 -0.007458 0.000782
5.23824 10.36353 2.41977 -0.002689 -0.003155 -0.004520
5.39719 11.62381 4.55561 -0.003082 -0.019228 -0.014751
2.22870 9.20925 6.20019 0.009155 0.003711 -0.007831
2.08205 7.93715 4.06672 0.005442 0.017378 0.012375
6.51556 11.56510 6.71665 0.003570 0.001108 -0.000591
7.53821 0.08648 7.72506 0.001936 -0.009149 0.004013
3.62813 1.72748 8.50670 0.003370 -0.000771 0.002981
2.59961 13.15132 7.50237 0.010520 0.012450 0.004857
5.39822 6.19278 9.70563 0.002948 0.022186 0.002426
8.96322 3.30059 11.87731 -0.000822 -0.019948 -0.001239
10.28877 7.69418 0.80142 -0.008508 -0.011792 0.003352
12.02982 9.43154 0.87329 0.000460 -0.006100 0.004918
10.17441 11.48481 11.06860 0.012411 0.009593 -0.007101
8.43698 9.73998 10.96257 0.011513 0.002983 -0.005085
1.25095 11.84512 0.10223 0.002884 -0.007210 -0.010635
1.81470 12.53525 2.42321 -0.003290 -0.005276 -0.021679
11.08149 13.06905 3.28105 0.001931 0.003662 0.008602
10.52031 12.27931 1.00760 0.000070 0.005687 0.014296
1.49666 1.83596 7.60853 0.005570 -0.006995 -0.028991
10.94244 12.22333 7.73780 0.001597 0.013804 0.022352
9.84094 1.11635 11.96686 -0.002516 -0.000599 0.009080
9.16233 1.89272 0.73843 -0.003760 0.004825 0.015937
13.28726 2.68058 1.67355 -0.002415 -0.005542 -0.011442
0.52108 1.85550 12.88308 0.006683 -0.010277 -0.023240
8.97724 4.06572 1.20514 0.011992 -0.006229 -0.005823
7.06411 5.24384 2.24983 -0.000780 0.000147 0.003964
8.51033 4.14180 6.14858 -0.017949 0.011433 0.010847
10.40799 2.90420 5.09413 0.002392 0.001164 -0.002042
7.28581 9.10218 7.23686 0.001519 -0.012568 -0.012577
3.16363 6.15488 7.17714 -0.008654 0.016571 0.013182
1.15000 10.14456 9.29210 -0.005304 -0.005978 -0.002402
13.45756 12.13729 9.97098 -0.013113 0.008867 -0.003384
3.61798 0.32710 11.54752 -0.005226 0.009890 -0.000301
4.78455 11.68003 11.04357 -0.003361 -0.005894 0.000956
13.25470 3.36627 11.25081 -0.004219 -0.013185 -0.008369
11.53336 3.42499 9.45376 -0.003601 -0.005220 0.011894
1.19923 5.01091 6.92428 0.007533 0.000497 -0.008410
2.93480 4.40588 8.58330 0.006984 0.004544 -0.017016
11.83877 7.28652 3.74415 -0.002199 -0.005877 0.002706
9.75557 8.42708 8.24485 0.002469 0.002910 -0.018092
7.80832 10.64502 2.46850 -0.001834 -0.012858 -0.000664
6.38031 12.53873 1.74911 0.002841 -0.008126 -0.006409
7.86636 1.43174 5.02273 -0.003577 0.017534 0.000847
9.30507 13.00110 5.74952 -0.007521 0.008155 0.000641
4.00978 2.70592 3.05064 0.001041 0.003297 0.003996
2.83469 3.45000 0.97118 0.013918 -0.000418 0.019565
5.91488 1.53917 12.06239 0.005446 -0.006634 -0.000227
7.07343 0.86361 0.63723 0.003461 -0.004394 -0.013277
11.30780 6.63287 10.37432 0.007570 -0.005318 0.006446
3.79331 2.87429 12.21109 0.000250 -0.007811 0.008429
-----------------------------------------------------------------------------------
total drift: -0.026641 -0.041112 0.030209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5169890360 eV
energy without entropy= -1428.5657870746 energy(sigma->0) = -1428.53325505
d Force = 0.1111323E-02[ 0.626E-03, 0.160E-02] d Energy = 0.1113736E-02-0.241E-05
d Force =-0.7940321E+00[-0.796E+00,-0.793E+00] d Ewald =-0.7940317E+00-0.468E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001114 1 .order -0.001111 -0.001596 -0.000626
(g-gl).g = 0.573E-02 g.g = 0.556E-02 gl.gl = 0.240E-01
g(Force) = 0.556E-02 g(Stress)= 0.000E+00 ortho =-0.695E-04
gamma = 0.23864
trial = 0.28803
opt step = 0.47397 (harmonic = 0.47397) maximal distance =0.00120757
next E = -1428.517189 (d E = -0.00131)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1556793E-03 (-0.3141388E-02)
number of electron 692.0000040 magnetization
augmentation part 29.5094032 magnetization
free energy = -0.142851714708E+04 energy without entropy= -0.142856592194E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5919902E-04 (-0.7923194E-04)
number of electron 692.0000040 magnetization
augmentation part 29.5094230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
0.9818
free energy = -0.142851720627E+04 energy without entropy= -0.142856593011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4762449E-05 (-0.3028730E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5094230 magnetization
free energy = -0.142851720151E+04 energy without entropy= -0.142856593255E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1314 2 -55.2185 3 -55.2377 4 -57.1527 5 -55.0766
6 -55.2847 7 -55.3013 8 -55.1837 9 -57.2235 10 -57.2413
11 -55.3416 12 -54.4228 13 -54.3020 14 -55.8525 15 -54.3584
16 -54.4725 17 -55.6674 18 -54.2471 19 -54.3461 20 -55.3960
21 -54.4009 22 -54.2379 23 -57.4072 24 -55.5190 25 -55.5149
26 -57.4532 27 -55.4182 28 -55.5245 29 -55.4890 30 -55.3389
31 -57.3829 32 -57.4307 33 -55.3052 34 -54.1058 35 -54.0540
36 -55.4151 37 -53.8637 38 -54.1264 39 -55.5628 40 -54.1303
41 -54.2951 42 -55.2436 43 -54.2579 44 -54.1156 45 -57.2948
46 -55.3184 47 -55.4000 48 -57.2876 49 -55.2684 50 -55.4704
51 -55.2414 52 -55.1867 53 -56.9313 54 -57.4812 55 -55.3625
56 -54.1935 57 -54.2828 58 -55.6901 59 -54.1669 60 -54.2627
61 -55.9665 62 -54.3690 63 -54.5440 64 -55.3861 65 -54.6535
66 -54.4963 67 -57.2032 68 -55.3748 69 -55.3768 70 -57.2663
71 -55.2192 72 -55.3210 73 -55.3665 74 -55.2982 75 -57.3075
76 -57.1606 77 -55.2912 78 -54.1519 79 -54.2064 80 -55.7368
81 -54.1221 82 -54.1728 83 -56.4329 84 -55.0107 85 -55.0142
86 -56.0282 87 -55.1700 88 -54.6057 89 -57.8571 90 -55.5876
91 -55.5942 92 -57.7086 93 -55.4002 94 -55.4282 95 -55.4099
96 -55.3886 97 -57.3373 98 -57.2827 99 -55.4333 100 -54.5283
101 -54.4142 102 -55.8476 103 -54.2986 104 -54.5056 105 -55.4476
106 -53.7773 107 -53.8388 108 -53.6434 109 -53.9682 110 -54.0333
111 -70.2563 112 -70.5942 113 -70.8972 114 -70.8550 115 -70.6738
116 -70.5567 117 -70.5817 118 -70.6824 119 -71.1664 120 -70.7835
121 -77.2436 122 -75.8245 123 -75.7939 124 -75.9231 125 -75.9769
126 -76.8422 127 -76.0749 128 -76.1728 129 -76.1241 130 -76.1303
131 -77.3027 132 -76.0776 133 -75.9243 134 -75.5159 135 -75.7407
136 -77.1785 137 -75.8374 138 -76.0044 139 -75.9962 140 -75.8710
141 -77.1056 142 -76.6754 143 -76.4350 144 -76.0506 145 -75.9761
146 -37.9360 147 -38.0893 148 -37.6003 149 -37.6081 150 -37.7301
151 -37.7407 152 -37.4652 153 -37.4908 154 -37.7314 155 -37.6340
156 -38.3923 157 -38.2041 158 -37.2656 159 -37.3925 160 -36.9403
161 -37.2622 162 -37.3183 163 -37.4061 164 -37.5613 165 -37.4245
166 -38.2720 167 -38.0978 168 -37.2424 169 -37.7103 170 -37.4013
171 -37.4256 172 -37.6107 173 -37.7100 174 -38.0246 175 -37.8589
176 -38.1631 177 -38.2506 178 -37.2556 179 -37.6661 180 -37.3579
181 -37.1868 182 -37.8536 183 -38.1023 184 -38.1680 185 -37.7251
186 -38.3120 187 -38.3435 188 -37.6860 189 -37.7292 190 -37.5849
191 -37.7985 192 -36.8652 193 -37.0253 194 -37.3229 195 -37.5605
196 -39.8379 197 -36.8081
E-fermi : -0.3756 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6614 2.00000
3 -22.6389 2.00000
4 -22.6316 2.00000
5 -22.6079 2.00000
6 -22.5542 2.00000
7 -22.5212 2.00000
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269 -4.3164 2.00000
270 -4.2906 2.00000
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282 -3.5456 2.00000
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286 -3.3833 2.00000
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342 -0.8742 2.00238
343 -0.7032 2.04262
344 -0.6253 2.07075
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346 -0.5114 1.90467
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348 0.6149 -0.00000
349 0.8068 -0.00000
350 0.8697 -0.00000
351 1.0433 -0.00000
352 1.1745 -0.00000
353 1.6267 -0.00000
354 1.6432 -0.00000
355 1.7984 -0.00000
356 1.8205 -0.00000
357 1.8690 -0.00000
358 1.9364 -0.00000
359 1.9512 -0.00000
360 2.1355 -0.00000
361 2.2007 -0.00000
362 2.7041 -0.00000
363 2.9434 -0.00000
364 3.0400 -0.00000
365 3.0526 -0.00000
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370 3.3305 -0.00000
371 3.3448 -0.00000
372 3.3818 -0.00000
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376 3.5773 -0.00000
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380 3.8025 -0.00000
381 3.8410 -0.00000
382 4.0150 -0.00000
383 4.0965 -0.00000
384 4.2000 -0.00000
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386 4.5863 -0.00000
387 4.6261 -0.00000
388 4.6534 -0.00000
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391 4.7494 -0.00000
392 4.7849 -0.00000
393 4.8269 -0.00000
394 4.8497 -0.00000
395 4.8979 -0.00000
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398 5.0099 0.00000
399 5.0338 0.00000
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403 5.1292 0.00000
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406 5.2766 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.115 -4.351 -0.450 -0.031 -0.316 -0.105 -0.003 -0.070
-4.351 2.229 0.284 0.052 0.242 0.067 0.003 0.046
-0.450 0.284 1.884 -0.200 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.397 0.208 -0.039 0.119 0.027
-0.316 0.242 0.247 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3798.84397 67.27759 -2992.47170 -192.12695 2261.11347 1106.50219
Hartree 6005.27232 9643.78336 6507.18737 -315.37249 1152.13312 189.68812
E(xc) -2772.58204 -2774.49977 -2772.25284 0.99863 5.80653 4.94813
Local -10840.83560-18438.17668-12207.78187 534.36788 -3341.52515 -1215.45523
n-local -1260.13893 -1258.75479 -1258.03807 -7.97499 -0.07383 -4.91068
augment 137.05105 139.35514 140.81879 -0.38716 2.27547 0.22989
Kinetic 11609.90875 11704.94699 11663.60777 -18.54417 -81.00634 -78.71795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8693445 -15.7690722 -18.6314617 0.9607514 -1.2767349 2.2844795
in kB -13.0233452 -10.3358251 -12.2119759 0.6297237 -0.8368348 1.4973602
external PRESSURE = -11.8570487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.884E+01 0.495E+01 0.602E+02 -.581E-12 0.178E-11 -.313E-12 -.889E+01 -.499E+01 -.601E+02 0.212E-01 -.544E-03 -.351E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63210 5.99090 11.90041 0.004043 -0.009237 0.012053
0.32793 6.68899 12.46681 -0.000424 -0.005315 0.009049
0.41505 7.96430 11.89000 -0.003567 -0.009851 0.009799
12.80492 8.08031 10.89131 0.013269 -0.001634 0.011504
1.33888 8.90583 12.32991 -0.003296 0.008862 -0.005967
2.15199 8.49001 13.37814 0.002926 -0.001846 0.005508
2.04437 7.20562 0.46580 0.013512 0.017280 0.013017
1.13611 6.25482 0.01555 -0.000197 -0.003439 0.006608
2.89932 7.17261 1.68203 -0.006552 0.013918 0.003741
3.01554 9.31849 0.74954 0.005266 0.002471 0.011336
3.66733 9.06700 3.11605 -0.009259 -0.002191 -0.005163
4.60221 10.09089 3.25898 0.008152 0.022631 0.007186
4.68896 10.80209 4.45830 -0.001832 -0.008015 -0.014645
3.83595 10.46785 5.50829 0.003942 0.000495 -0.007182
2.90678 9.42775 5.37421 -0.007905 -0.001042 0.003729
2.82328 8.72843 4.18321 -0.018455 0.001369 0.012758
4.48391 12.27011 7.02757 -0.002990 -0.001313 0.002197
5.87216 12.37134 7.06147 0.010777 0.002537 0.001979
6.45456 0.02988 7.63615 0.002508 -0.007084 0.002729
5.64559 1.03858 8.16178 0.009989 0.008824 0.010953
4.25274 0.94479 8.08257 -0.008687 0.005547 0.006387
3.67756 13.29403 7.51192 0.002609 0.003580 0.003423
7.20417 2.06249 9.85854 0.029052 -0.036321 0.021618
7.32435 3.43150 10.43121 0.010841 -0.007532 0.005517
6.36482 4.24601 9.82286 0.003457 -0.012753 -0.003658
5.67807 3.44896 8.78333 -0.013530 0.015336 -0.010989
6.16130 5.57600 10.17739 0.003120 0.006060 -0.005735
7.03645 6.05814 11.14316 -0.014883 -0.002981 -0.014635
8.01528 5.25094 11.72743 0.006373 0.016995 0.006875
8.18437 3.90702 11.41543 -0.002082 0.002962 0.003968
8.86842 6.10474 12.58236 0.014761 -0.005102 0.006326
7.23034 7.45014 11.62925 -0.026900 0.049866 -0.012598
9.29258 8.56214 12.57847 0.009896 0.011832 -0.001767
10.26401 8.50324 0.08008 -0.005504 -0.000983 -0.004902
11.25395 9.47636 0.11043 0.000050 0.013408 -0.012938
11.25787 10.53315 12.67486 -0.009864 -0.027994 0.006266
10.22095 10.63635 11.74775 0.005374 0.005126 -0.005212
9.24051 9.65083 11.69333 0.005011 -0.002326 -0.000736
12.58391 11.97224 0.45599 -0.011524 -0.006817 -0.014073
0.45288 12.10324 0.79737 0.023528 0.001073 0.003488
0.77286 12.50155 2.10147 -0.008001 -0.001087 -0.002694
13.21389 12.80219 3.02756 -0.001281 0.003280 0.001073
11.87914 12.77687 2.59900 0.002914 0.004457 0.001814
11.55950 12.34891 1.32665 0.004402 -0.002366 0.001245
12.57019 12.31875 5.32293 0.007841 0.024357 -0.000765
12.62815 13.03188 6.60393 0.004347 0.008609 -0.004603
0.21094 0.48154 6.50279 0.013312 0.008363 0.008043
0.68867 0.53620 5.07753 -0.001076 -0.000676 0.006553
0.63400 1.17205 7.63623 0.002538 -0.012207 -0.012310
13.34018 0.96433 8.82051 -0.016905 0.006222 0.021856
12.17531 0.20167 8.79833 0.000379 -0.017579 -0.036157
11.80572 12.89121 7.70966 0.005222 -0.010974 -0.006851
11.48218 0.30742 10.09230 -0.010528 -0.001961 0.014723
0.07241 1.49174 10.20050 -0.002844 0.011067 0.011424
11.95625 1.47302 12.24815 -0.000098 0.003258 0.018723
10.60690 1.48776 12.64546 0.008164 -0.007120 -0.009482
10.20996 1.93160 0.44361 -0.001548 0.002551 0.014729
11.18459 2.39417 1.32919 0.008551 -0.002193 -0.005483
12.52963 2.36184 0.95515 -0.023877 0.000174 0.011321
12.93412 1.89255 13.17026 -0.004927 -0.012367 -0.013247
9.79484 3.38519 3.08696 0.000331 -0.003369 0.006650
8.84787 4.02815 2.28292 0.011610 -0.010519 -0.002771
7.78205 4.70923 2.87384 -0.015674 0.008339 0.014490
7.65475 4.75208 4.25999 0.011812 -0.015033 -0.006461
8.59822 4.09331 5.06134 -0.012721 0.005154 -0.007545
9.65796 3.40823 4.48265 -0.004821 0.003223 -0.013986
5.42296 5.37882 5.42052 0.006189 0.017809 0.006228
5.15031 6.51938 6.36793 0.005275 0.006058 -0.000436
6.26134 7.37161 6.35862 -0.006455 0.026864 0.017041
7.20273 6.88368 5.33094 0.005001 0.001931 -0.010536
6.41212 8.45073 7.22611 -0.004710 -0.008769 -0.001427
5.34386 8.65796 8.08570 -0.014298 0.003756 0.008359
4.18809 7.87593 8.04470 -0.012157 -0.022662 -0.007898
4.05843 6.77310 7.19737 0.002007 0.001582 -0.001123
3.18706 8.50111 8.95297 -0.010513 -0.016049 0.004364
5.14734 9.75686 9.06071 -0.005927 -0.020620 -0.010828
3.08643 10.79036 10.02577 0.003503 -0.001546 0.003282
1.72409 10.94524 9.75065 -0.007097 0.000553 0.001694
1.05532 12.11458 10.10031 -0.000497 -0.001167 -0.004980
1.75874 13.19390 10.64123 0.001845 0.001450 -0.005958
3.08791 12.99677 11.03168 -0.010905 0.006947 -0.001751
3.74502 11.79924 10.75009 -0.010565 -0.005448 0.000481
1.51557 3.64686 10.05780 -0.030518 -0.006235 -0.042241
0.11609 3.06714 10.20740 -0.014057 -0.000539 -0.037252
12.58979 3.59361 9.25222 0.043241 0.004497 -0.003130
12.98787 4.30841 8.17377 -0.039041 0.002370 0.004426
0.92636 4.53336 7.86556 0.001480 0.014382 -0.030339
1.88182 4.19102 8.75950 0.020265 -0.002453 -0.002628
11.09664 5.87228 7.96034 0.010422 0.014642 -0.017380
10.88795 6.99801 7.04239 0.013981 -0.015849 -0.013632
11.53225 6.71092 5.82923 0.004626 0.002180 0.007069
12.32263 5.46648 6.01777 -0.039324 0.031230 0.046432
11.40570 7.53606 4.71333 -0.005128 -0.000375 0.009354
10.64667 8.68294 4.92673 -0.007178 0.005430 0.009733
10.12531 9.01724 6.17900 -0.002441 -0.006610 0.000039
10.20460 8.18167 7.28152 -0.001375 -0.004434 0.010400
9.34791 10.26615 6.05408 0.009964 -0.014894 0.001620
10.11146 9.66594 3.94659 -0.002451 -0.010718 0.061924
8.62605 11.69457 4.16758 -0.016697 0.018675 -0.003009
7.83056 11.58273 3.02257 0.003392 -0.000240 0.007720
7.03609 12.65366 2.61100 0.005272 0.008055 0.005519
7.03821 0.37129 3.35600 0.010239 -0.012279 0.000272
7.87870 0.49633 4.46818 -0.001966 0.003350 -0.005562
8.67290 12.90687 4.86837 -0.005212 -0.008427 -0.001436
5.58665 1.72933 1.95758 0.016095 -0.010868 0.016275
4.39811 2.45748 2.06204 -0.012597 0.006877 0.012005
3.75522 2.86822 0.89640 0.003948 -0.002466 0.005814
4.31306 2.54867 13.11088 0.009298 -0.009946 0.011935
5.49766 1.81661 13.03031 0.001268 -0.006302 0.013977
6.13678 1.41389 0.71338 -0.005210 -0.001474 -0.017107
12.09302 6.88412 10.98428 0.013247 -0.017262 0.016316
3.40045 8.49114 1.84120 -0.012859 0.009556 -0.000966
6.20887 2.14841 8.85055 -0.014108 -0.002957 -0.006394
8.43202 7.44240 12.38228 -0.001908 -0.022832 -0.005449
13.39856 13.01795 4.42562 -0.006676 -0.009100 -0.016941
12.30908 1.05148 10.93460 0.011617 -0.003883 -0.025699
6.73330 5.63196 4.91325 -0.014599 0.001297 -0.006667
3.78960 9.66593 9.49307 -0.009671 0.006666 0.016540
12.06721 5.03756 7.36721 0.020551 0.000093 -0.008141
9.32100 10.57741 4.69038 0.005579 -0.006486 -0.002557
3.80065 11.09570 6.72933 0.006203 0.001968 -0.013820
12.20586 4.86899 12.14431 0.012737 0.014608 0.006231
12.55898 8.98540 10.10661 0.015913 0.008533 0.004131
3.10319 6.24185 2.44613 -0.013664 -0.009356 -0.002028
3.32410 10.49175 0.61249 -0.009848 -0.004460 -0.015568
12.28908 11.47616 12.67048 0.005988 0.011783 0.014171
7.78755 1.04789 10.19937 -0.006032 -0.000739 0.003009
4.82253 3.82504 7.99366 -0.006821 0.018751 -0.005901
9.78731 5.74427 13.30013 0.006438 -0.017608 0.008423
6.51685 8.41991 11.41861 0.012774 -0.003034 -0.005255
10.94059 2.76891 2.64080 0.012564 -0.003760 0.008968
11.95968 11.28598 5.08191 -0.006005 -0.004291 -0.000267
1.51754 1.27383 4.57679 0.001205 -0.011045 -0.023424
10.37251 13.31477 10.34225 0.008766 0.014069 0.009108
2.27799 3.71803 11.02749 0.034204 -0.006260 0.028751
1.25840 1.01256 10.83947 0.010386 0.012236 -0.003161
4.72307 4.43090 5.13095 -0.009489 -0.006081 -0.001177
8.19826 7.44240 4.89093 -0.007310 -0.017359 -0.006711
2.04732 8.10085 9.16136 -0.000004 0.012243 0.011173
5.96072 10.59528 9.40140 0.008874 0.017396 0.007258
6.20898 1.44210 3.16150 -0.009673 0.015903 -0.017608
10.54336 5.66650 9.03965 0.018621 0.007220 -0.017575
13.07299 4.90332 5.24095 0.003103 -0.007684 0.003119
8.79418 10.88507 6.95991 0.009066 -0.007918 -0.022175
10.25150 9.68374 2.73909 0.004217 0.002788 -0.015937
1.38044 9.91329 11.92257 0.004820 0.009291 0.001937
1.04247 5.26782 0.46825 -0.006947 -0.014998 0.005231
5.23843 10.36360 2.41945 -0.007828 -0.006046 0.000570
5.39728 11.62364 4.55536 -0.006036 -0.022080 -0.014207
2.22857 9.20924 6.20042 0.013199 0.004302 -0.014131
2.08201 7.93733 4.06700 0.006804 0.017815 0.009959
6.51575 11.56498 6.71659 -0.001699 0.006555 0.001519
7.53829 0.08630 7.72510 -0.002740 -0.008500 0.004135
3.62806 1.72756 8.50678 0.005104 -0.002449 0.002027
2.59976 13.15154 7.50247 0.007926 0.011929 0.004488
5.39851 6.19297 9.70585 -0.000222 0.022578 -0.000786
8.96291 3.30048 11.87710 0.005133 -0.022273 0.003202
10.28856 7.69410 0.80133 -0.007184 -0.011365 0.004246
12.02956 9.43150 0.87307 0.003349 -0.006196 0.007939
10.17469 11.48484 11.06865 0.010359 0.010841 -0.009367
8.43737 9.73997 10.96272 0.007478 0.003820 -0.008813
1.25119 11.84498 0.10195 -0.000468 -0.006617 -0.008279
1.81457 12.53515 2.42280 0.000182 -0.004966 -0.019875
11.08130 13.06919 3.28140 0.007892 0.000963 0.000841
10.52042 12.27946 1.00798 -0.001379 0.004077 0.010434
1.49684 1.83591 7.60803 0.003694 -0.007968 -0.025884
10.94236 12.22349 7.73822 0.004265 0.014137 0.019281
9.84112 1.11644 11.96719 -0.009053 -0.004327 0.001820
9.16221 1.89283 0.73878 -0.004947 0.003503 0.013486
13.28705 2.68043 1.67325 0.002348 -0.003613 -0.006960
0.52119 1.85532 12.88265 0.008638 -0.009981 -0.021874
8.97750 4.06555 1.20521 0.011120 -0.004596 -0.014321
7.06425 5.24372 2.25010 -0.004795 0.003494 -0.001307
8.50996 4.14204 6.14869 -0.015644 0.010041 0.011566
10.40782 2.90437 5.09388 0.008677 -0.003036 0.002121
7.28596 9.10203 7.23662 -0.001709 -0.012690 -0.010240
3.16337 6.15508 7.17738 -0.005274 0.016810 0.011572
1.15011 10.14459 9.29215 -0.007687 -0.007003 -0.003228
13.45766 12.13746 9.97099 -0.022228 0.008732 -0.004995
3.61780 0.32713 11.54743 -0.005002 0.011527 0.000527
4.78429 11.67988 11.04348 -0.000058 -0.004461 0.002973
13.25457 3.36608 11.25064 -0.006307 -0.010627 0.000019
11.53359 3.42486 9.45402 -0.021698 -0.005446 0.011891
1.19953 5.01099 6.92400 0.002698 -0.003591 0.000090
2.93510 4.40601 8.58293 -0.007537 0.001561 -0.015015
11.83885 7.28635 3.74392 -0.004473 -0.004073 0.007249
9.75550 8.42720 8.24483 0.002412 0.001884 -0.016779
7.80834 10.64490 2.46859 -0.002652 -0.010954 -0.000743
6.38061 12.53864 1.74935 -0.000637 -0.007840 -0.010964
7.86628 1.43186 5.02261 -0.002803 0.020699 0.003729
9.30478 13.00116 5.74925 -0.004591 0.009202 0.005376
4.00962 2.70608 3.05086 0.004726 0.000877 -0.001253
2.83483 3.45004 0.97157 0.013658 -0.000417 0.018949
5.91511 1.53898 12.06220 0.001974 -0.004537 0.006705
7.07349 0.86356 0.63686 0.002179 -0.004041 -0.009699
11.30816 6.63281 10.37463 0.004533 -0.004294 0.002713
3.79347 2.87406 12.21136 -0.004072 -0.004920 0.002935
-----------------------------------------------------------------------------------
total drift: -0.031356 -0.045307 0.033983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5172015119 eV
energy without entropy= -1428.5659325484 energy(sigma->0) = -1428.53344519
d Force = 0.2112603E-03[ 0.182E-04, 0.404E-03] d Energy = 0.2124759E-03-0.122E-05
d Force =-0.5142030E+00[-0.515E+00,-0.514E+00] d Ewald =-0.5142030E+00-0.834E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6938087E-03 (-0.8519637E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5094101 magnetization
free energy = -0.142851790008E+04 energy without entropy= -0.142856666344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1685230E-03 (-0.2171387E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5092148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
0.8754
free energy = -0.142851806861E+04 energy without entropy= -0.142856692092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1564086E-04 (-0.7030242E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5093131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
0.9441 1.7457
free energy = -0.142851805297E+04 energy without entropy= -0.142856685697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3155154E-05 (-0.4148879E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5093131 magnetization
free energy = -0.142851804981E+04 energy without entropy= -0.142856690443E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1313 2 -55.2170 3 -55.2365 4 -57.1515 5 -55.0756
6 -55.2837 7 -55.3003 8 -55.1822 9 -57.2226 10 -57.2421
11 -55.3410 12 -54.4223 13 -54.3013 14 -55.8527 15 -54.3575
16 -54.4713 17 -55.6674 18 -54.2464 19 -54.3455 20 -55.3948
21 -54.3997 22 -54.2369 23 -57.4086 24 -55.5185 25 -55.5151
26 -57.4531 27 -55.4176 28 -55.5233 29 -55.4888 30 -55.3385
31 -57.3831 32 -57.4319 33 -55.3044 34 -54.1058 35 -54.0540
36 -55.4148 37 -53.8638 38 -54.1261 39 -55.5633 40 -54.1298
41 -54.2949 42 -55.2435 43 -54.2579 44 -54.1150 45 -57.2943
46 -55.3191 47 -55.4003 48 -57.2874 49 -55.2690 50 -55.4714
51 -55.2413 52 -55.1869 53 -56.9319 54 -57.4817 55 -55.3611
56 -54.1928 57 -54.2824 58 -55.6877 59 -54.1661 60 -54.2622
61 -55.9644 62 -54.3687 63 -54.5439 64 -55.3861 65 -54.6539
66 -54.4962 67 -57.2022 68 -55.3758 69 -55.3773 70 -57.2669
71 -55.2202 72 -55.3228 73 -55.3672 74 -55.2988 75 -57.3086
76 -57.1597 77 -55.2908 78 -54.1518 79 -54.2061 80 -55.7360
81 -54.1216 82 -54.1725 83 -56.4333 84 -55.0131 85 -55.0151
86 -56.0294 87 -55.1715 88 -54.6074 89 -57.8562 90 -55.5878
91 -55.5949 92 -57.7077 93 -55.4015 94 -55.4291 95 -55.4102
96 -55.3889 97 -57.3381 98 -57.2815 99 -55.4351 100 -54.5295
101 -54.4155 102 -55.8488 103 -54.2999 104 -54.5067 105 -55.4492
106 -53.7770 107 -53.8384 108 -53.6440 109 -53.9684 110 -54.0334
111 -70.2565 112 -70.5949 113 -70.8953 114 -70.8536 115 -70.6745
116 -70.5549 117 -70.5811 118 -70.6820 119 -71.1686 120 -70.7857
121 -77.2446 122 -75.8254 123 -75.7932 124 -75.9222 125 -75.9777
126 -76.8441 127 -76.0788 128 -76.1726 129 -76.1238 130 -76.1345
131 -77.2971 132 -76.0758 133 -75.9233 134 -75.5179 135 -75.7365
136 -77.1776 137 -75.8345 138 -76.0065 139 -75.9977 140 -75.8684
141 -77.1087 142 -76.6763 143 -76.4302 144 -76.0525 145 -75.9707
146 -37.9377 147 -38.0905 148 -37.6008 149 -37.6081 150 -37.7319
151 -37.7441 152 -37.4644 153 -37.4898 154 -37.7325 155 -37.6350
156 -38.3923 157 -38.2038 158 -37.2635 159 -37.3901 160 -36.9405
161 -37.2626 162 -37.3193 163 -37.4059 164 -37.5593 165 -37.4245
166 -38.2708 167 -38.0995 168 -37.2448 169 -37.7104 170 -37.4013
171 -37.4247 172 -37.6114 173 -37.7119 174 -38.0227 175 -37.8579
176 -38.1631 177 -38.2505 178 -37.2546 179 -37.6659 180 -37.3575
181 -37.1857 182 -37.8546 183 -38.0983 184 -38.1702 185 -37.7252
186 -38.3100 187 -38.3471 188 -37.6841 189 -37.7284 190 -37.5842
191 -37.7988 192 -36.8665 193 -37.0258 194 -37.3204 195 -37.5595
196 -39.8370 197 -36.8081
E-fermi : -0.3760 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9617 2.00000
2 -22.6598 2.00000
3 -22.6327 2.00000
4 -22.6302 2.00000
5 -22.6081 2.00000
6 -22.5560 2.00000
7 -22.5249 2.00000
8 -22.5134 2.00000
9 -22.4412 2.00000
10 -22.4220 2.00000
11 -22.3862 2.00000
12 -22.3701 2.00000
13 -22.3358 2.00000
14 -22.2601 2.00000
15 -22.2045 2.00000
16 -22.0854 2.00000
17 -22.0666 2.00000
18 -21.9589 2.00000
19 -21.9098 2.00000
20 -21.8692 2.00000
21 -21.8638 2.00000
22 -21.8419 2.00000
23 -21.7841 2.00000
24 -21.7191 2.00000
25 -21.4671 2.00000
26 -20.2460 2.00000
27 -19.9289 2.00000
28 -19.8638 2.00000
29 -19.8533 2.00000
30 -19.7602 2.00000
31 -19.7219 2.00000
32 -19.6959 2.00000
33 -19.6912 2.00000
34 -19.6443 2.00000
35 -19.3597 2.00000
36 -18.1362 2.00000
37 -18.0815 2.00000
38 -17.9564 2.00000
39 -17.9220 2.00000
40 -17.7232 2.00000
41 -17.2593 2.00000
42 -17.1180 2.00000
43 -17.0946 2.00000
44 -16.9544 2.00000
45 -16.8812 2.00000
46 -16.8254 2.00000
47 -16.7485 2.00000
48 -16.6715 2.00000
49 -16.5704 2.00000
50 -16.3802 2.00000
51 -15.9976 2.00000
52 -15.9340 2.00000
53 -15.8444 2.00000
54 -15.7342 2.00000
55 -15.5966 2.00000
56 -15.3429 2.00000
57 -15.2473 2.00000
58 -15.2292 2.00000
59 -15.0605 2.00000
60 -14.9820 2.00000
61 -14.9654 2.00000
62 -14.7612 2.00000
63 -14.7288 2.00000
64 -14.7022 2.00000
65 -14.4056 2.00000
66 -14.3109 2.00000
67 -14.2807 2.00000
68 -14.1949 2.00000
69 -14.1759 2.00000
70 -14.1535 2.00000
71 -14.0624 2.00000
72 -14.0186 2.00000
73 -13.9682 2.00000
74 -13.9523 2.00000
75 -13.9029 2.00000
76 -13.8419 2.00000
77 -13.6917 2.00000
78 -13.6203 2.00000
79 -13.4717 2.00000
80 -13.3638 2.00000
81 -13.0235 2.00000
82 -12.8973 2.00000
83 -12.8595 2.00000
84 -12.7587 2.00000
85 -12.6419 2.00000
86 -12.5493 2.00000
87 -12.5295 2.00000
88 -12.4848 2.00000
89 -12.4277 2.00000
90 -12.2682 2.00000
91 -12.1486 2.00000
92 -11.9805 2.00000
93 -11.9407 2.00000
94 -11.7141 2.00000
95 -11.6958 2.00000
96 -11.5997 2.00000
97 -11.4395 2.00000
98 -11.4285 2.00000
99 -11.2999 2.00000
100 -11.1860 2.00000
101 -11.1524 2.00000
102 -11.0505 2.00000
103 -11.0225 2.00000
104 -10.9774 2.00000
105 -10.9507 2.00000
106 -10.8797 2.00000
107 -10.8187 2.00000
108 -10.6677 2.00000
109 -10.6282 2.00000
110 -10.5488 2.00000
111 -10.5233 2.00000
112 -10.5092 2.00000
113 -10.3991 2.00000
114 -10.3560 2.00000
115 -10.3122 2.00000
116 -10.2496 2.00000
117 -10.2439 2.00000
118 -10.1789 2.00000
119 -10.1638 2.00000
120 -10.0798 2.00000
121 -10.0322 2.00000
122 -9.9856 2.00000
123 -9.9001 2.00000
124 -9.7783 2.00000
125 -9.6922 2.00000
126 -9.5499 2.00000
127 -9.4489 2.00000
128 -9.3974 2.00000
129 -9.3064 2.00000
130 -9.1958 2.00000
131 -9.1556 2.00000
132 -9.0961 2.00000
133 -9.0739 2.00000
134 -9.0220 2.00000
135 -8.9291 2.00000
136 -8.8376 2.00000
137 -8.7972 2.00000
138 -8.7813 2.00000
139 -8.7641 2.00000
140 -8.6830 2.00000
141 -8.6715 2.00000
142 -8.4457 2.00000
143 -8.3808 2.00000
144 -8.3240 2.00000
145 -8.2625 2.00000
146 -8.1193 2.00000
147 -8.0827 2.00000
148 -8.0567 2.00000
149 -7.9910 2.00000
150 -7.8873 2.00000
151 -7.8373 2.00000
152 -7.8211 2.00000
153 -7.7765 2.00000
154 -7.7667 2.00000
155 -7.6912 2.00000
156 -7.6459 2.00000
157 -7.6026 2.00000
158 -7.5491 2.00000
159 -7.5033 2.00000
160 -7.4015 2.00000
161 -7.3672 2.00000
162 -7.3215 2.00000
163 -7.2762 2.00000
164 -7.1927 2.00000
165 -7.1749 2.00000
166 -7.1384 2.00000
167 -7.1193 2.00000
168 -7.1008 2.00000
169 -7.0921 2.00000
170 -7.0769 2.00000
171 -7.0326 2.00000
172 -7.0106 2.00000
173 -6.9979 2.00000
174 -6.9822 2.00000
175 -6.9419 2.00000
176 -6.9137 2.00000
177 -6.8902 2.00000
178 -6.8657 2.00000
179 -6.8329 2.00000
180 -6.8002 2.00000
181 -6.7893 2.00000
182 -6.7736 2.00000
183 -6.7241 2.00000
184 -6.7169 2.00000
185 -6.6656 2.00000
186 -6.6627 2.00000
187 -6.6395 2.00000
188 -6.6153 2.00000
189 -6.5670 2.00000
190 -6.5495 2.00000
191 -6.4992 2.00000
192 -6.4564 2.00000
193 -6.4373 2.00000
194 -6.4169 2.00000
195 -6.3765 2.00000
196 -6.3598 2.00000
197 -6.3539 2.00000
198 -6.3333 2.00000
199 -6.3135 2.00000
200 -6.2698 2.00000
201 -6.2486 2.00000
202 -6.2079 2.00000
203 -6.1732 2.00000
204 -6.1577 2.00000
205 -6.1245 2.00000
206 -6.1027 2.00000
207 -6.0824 2.00000
208 -6.0741 2.00000
209 -6.0271 2.00000
210 -6.0096 2.00000
211 -5.9820 2.00000
212 -5.9714 2.00000
213 -5.9264 2.00000
214 -5.9203 2.00000
215 -5.8927 2.00000
216 -5.8804 2.00000
217 -5.8669 2.00000
218 -5.8442 2.00000
219 -5.8263 2.00000
220 -5.8030 2.00000
221 -5.7763 2.00000
222 -5.7456 2.00000
223 -5.7336 2.00000
224 -5.6880 2.00000
225 -5.6682 2.00000
226 -5.6608 2.00000
227 -5.6135 2.00000
228 -5.5946 2.00000
229 -5.5509 2.00000
230 -5.5283 2.00000
231 -5.5083 2.00000
232 -5.4946 2.00000
233 -5.4933 2.00000
234 -5.4395 2.00000
235 -5.4268 2.00000
236 -5.3741 2.00000
237 -5.3544 2.00000
238 -5.3333 2.00000
239 -5.3037 2.00000
240 -5.2825 2.00000
241 -5.2592 2.00000
242 -5.2306 2.00000
243 -5.2159 2.00000
244 -5.1849 2.00000
245 -5.1636 2.00000
246 -5.1556 2.00000
247 -5.0933 2.00000
248 -5.0778 2.00000
249 -5.0675 2.00000
250 -5.0546 2.00000
251 -5.0300 2.00000
252 -4.9872 2.00000
253 -4.9522 2.00000
254 -4.9421 2.00000
255 -4.9122 2.00000
256 -4.8922 2.00000
257 -4.8270 2.00000
258 -4.8150 2.00000
259 -4.7945 2.00000
260 -4.7606 2.00000
261 -4.7457 2.00000
262 -4.7115 2.00000
263 -4.6702 2.00000
264 -4.6188 2.00000
265 -4.6033 2.00000
266 -4.5378 2.00000
267 -4.4672 2.00000
268 -4.3776 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3799.67112 67.96821 -2991.90370 -192.59945 2259.70198 1107.07568
Hartree 6005.10166 9643.92224 6507.57507 -315.54867 1151.39070 190.03184
E(xc) -2772.58969 -2774.50239 -2772.25703 0.99696 5.80401 4.94589
Local -10839.97261-18438.88726-12208.74222 534.96498 -3339.47135 -1216.34904
n-local -1260.13653 -1258.74394 -1258.04024 -7.97918 -0.07127 -4.92744
augment 137.05056 139.34932 140.81796 -0.38357 2.27752 0.22899
Kinetic 11610.00655 11704.82209 11663.70567 -18.39434 -80.89617 -78.45369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9121063 -15.7726421 -18.5453971 1.0567207 -1.2645890 2.5522459
in kB -13.0513734 -10.3381650 -12.1555650 0.6926267 -0.8288738 1.6728674
external PRESSURE = -11.8483678 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.279E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.515E+02 -.335E+01 -.493E+00 -.477E+01 0.622E-03 -.766E-05 0.451E-03
0.379E+02 -.161E+02 -.445E+02 -.400E+02 0.175E+02 0.498E+02 0.209E+01 -.137E+01 -.534E+01 -.859E-03 0.346E-03 0.331E-03
0.440E+02 -.294E+02 -.178E+02 -.489E+02 0.324E+02 0.182E+02 0.483E+01 -.309E+01 -.418E+00 -.715E-03 0.533E-04 -.190E-03
-.142E+02 0.261E+02 0.246E+02 0.164E+02 -.276E+02 -.297E+02 -.221E+01 0.151E+01 0.507E+01 0.643E-03 -.237E-03 -.457E-03
-.396E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.494E+01 0.292E+01 0.467E+00 0.931E-03 -.334E-03 -.846E-03
0.561E+02 0.244E+01 0.319E+02 -.616E+02 -.427E+01 -.362E+02 0.559E+01 0.183E+01 0.431E+01 -.120E-04 0.230E-04 0.303E-04
0.982E+01 -.183E+02 0.177E+02 -.127E+02 0.201E+02 -.226E+02 0.290E+01 -.182E+01 0.485E+01 -.759E-03 0.398E-03 -.951E-03
-----------------------------------------------------------------------------------------------
0.870E+01 0.501E+01 0.602E+02 -.442E-12 -.554E-12 0.462E-12 -.872E+01 -.505E+01 -.602E+02 -.113E-01 -.540E-02 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63237 5.99064 11.90085 0.011765 0.010328 0.007797
0.32816 6.68891 12.46730 -0.009051 -0.006859 0.001709
0.41512 7.96418 11.89045 -0.001569 -0.005512 0.006037
12.80540 8.08022 10.89175 0.006633 0.004151 0.002266
1.33878 8.90599 12.32984 0.000970 0.002189 0.001335
2.15182 8.48996 13.37805 0.010966 0.007924 0.010667
2.04421 7.20581 0.46584 0.014217 0.011101 0.014811
1.13607 6.25467 0.01584 0.006486 0.001885 0.008742
2.89901 7.17293 1.68197 -0.003324 0.002142 0.013143
3.01560 9.31863 0.74958 -0.002280 -0.004522 0.007118
3.66712 9.06724 3.11608 -0.009049 -0.003392 -0.000166
4.60224 10.09112 3.25873 0.001203 0.008567 -0.003051
4.68879 10.80175 4.45791 0.000414 0.002435 0.001297
3.83585 10.46771 5.50819 0.008600 0.003784 -0.013538
2.90658 9.42768 5.37424 -0.000771 0.009312 0.010319
2.82305 8.72865 4.18336 -0.006871 0.005373 0.002685
4.48388 12.27013 7.02773 0.004810 0.002499 -0.001944
5.87223 12.37134 7.06146 0.006785 -0.000901 0.002049
6.45453 0.02975 7.63629 0.004203 0.001150 0.006366
5.64561 1.03869 8.16206 0.006893 -0.000142 0.004695
4.25263 0.94493 8.08277 0.005504 0.006650 0.006252
3.67769 13.29427 7.51205 0.002994 -0.005015 0.000390
7.20453 2.06189 9.85882 0.004117 0.001465 0.008821
7.32468 3.43127 10.43135 0.000117 -0.007876 -0.002840
6.36510 4.24581 9.82293 -0.000577 -0.003023 -0.004683
5.67800 3.44922 8.78336 -0.009910 0.006970 -0.011140
6.16152 5.57612 10.17728 -0.002995 -0.005058 -0.012575
7.03621 6.05835 11.14290 -0.001401 0.002806 -0.002818
8.01514 5.25120 11.72733 0.007861 0.005738 0.005748
8.18428 3.90704 11.41548 0.001908 0.008962 0.009181
8.86852 6.10454 12.58230 0.010354 -0.001334 0.007052
7.23004 7.45083 11.62900 0.000453 -0.000247 -0.006187
9.29259 8.56209 12.57840 0.004658 0.005174 -0.002513
10.26380 8.50317 0.07995 0.003664 0.000185 0.002013
11.25376 9.47660 0.11005 0.000627 -0.007011 0.003934
11.25800 10.53313 12.67468 -0.009739 -0.020951 0.009342
10.22122 10.63654 11.74771 -0.002955 -0.000736 -0.010235
9.24083 9.65077 11.69345 0.006892 0.007546 -0.007357
12.58415 11.97221 0.45583 -0.014635 -0.005496 -0.001199
0.45330 12.10305 0.79708 0.011368 0.001826 0.001371
0.77267 12.50144 2.10113 -0.004325 0.001717 0.005136
13.21379 12.80234 3.02756 0.001965 -0.000244 -0.010198
11.87903 12.77699 2.59900 0.003693 0.005656 0.009770
11.55975 12.34881 1.32670 0.002794 -0.000095 0.002065
12.57016 12.31924 5.32308 -0.000692 -0.002005 -0.018401
12.62838 13.03200 6.60365 0.000367 0.010644 0.007767
0.21129 0.48159 6.50272 0.006513 0.001250 -0.003639
0.68870 0.53616 5.07706 0.004516 0.003530 0.012074
0.63422 1.17175 7.63605 -0.000813 -0.003949 0.004204
13.33990 0.96424 8.82064 -0.002309 0.008282 0.000417
12.17521 0.20123 8.79791 0.004959 -0.000568 -0.007480
11.80599 12.89098 7.70951 0.003073 -0.012276 -0.015956
11.48194 0.30725 10.09243 0.013458 0.007065 0.002871
0.07240 1.49206 10.20036 -0.009703 -0.006110 0.011939
11.95631 1.47299 12.24852 -0.002866 -0.007195 -0.007316
10.60700 1.48762 12.64544 0.002370 0.001589 0.012049
10.20964 1.93153 0.44377 0.002465 -0.000584 0.004056
11.18443 2.39410 1.32894 0.012964 0.001120 0.014290
12.52935 2.36167 0.95499 -0.013085 -0.003322 -0.001997
12.93436 1.89225 13.16997 -0.003660 -0.004264 0.003882
9.79462 3.38518 3.08685 0.018105 -0.010875 0.005889
8.84801 4.02802 2.28263 -0.002050 -0.002140 0.006671
7.78199 4.70924 2.87393 -0.000038 -0.003295 0.006562
7.65480 4.75181 4.25998 -0.003480 -0.001415 -0.005056
8.59801 4.09337 5.06142 -0.003200 -0.001443 -0.000821
9.65785 3.40832 4.48235 -0.011712 0.006039 0.002357
5.42292 5.37922 5.42079 -0.003710 -0.007362 -0.007790
5.15052 6.51954 6.36793 -0.005185 0.010339 0.006302
6.26144 7.37204 6.35861 -0.009704 0.006777 0.005605
7.20287 6.88378 5.33067 -0.014946 -0.005988 -0.000037
6.41200 8.45055 7.22617 -0.007222 0.007119 0.010507
5.34343 8.65785 8.08587 -0.004022 -0.004471 -0.002795
4.18764 7.87561 8.04477 -0.002321 -0.007204 -0.001556
4.05841 6.77319 7.19739 0.000576 -0.007930 -0.007652
3.18667 8.50085 8.95323 0.003244 -0.006648 0.002992
5.14716 9.75644 9.06059 0.009030 0.010964 0.007931
3.08634 10.79029 10.02588 -0.001535 0.000420 0.003172
1.72391 10.94531 9.75074 -0.004803 -0.001535 -0.000166
1.05509 12.11477 10.10023 -0.001030 -0.008733 -0.007776
1.75853 13.19399 10.64097 0.004582 0.006676 -0.002197
3.08750 12.99697 11.03163 -0.000485 -0.000198 -0.001142
3.74465 11.79930 10.75022 -0.006121 -0.005052 0.000315
1.51510 3.64667 10.05712 0.013925 0.000589 0.004138
0.11571 3.06711 10.20699 0.001710 0.003693 -0.031303
12.58993 3.59379 9.25200 0.013226 -0.008981 0.013194
12.98741 4.30854 8.17384 -0.004455 0.008855 -0.010889
0.92625 4.53363 7.86503 0.003897 0.004332 -0.011199
1.88195 4.19115 8.75909 0.007333 -0.001563 -0.008163
11.09697 5.87247 7.96010 0.008659 0.014846 -0.013919
10.88810 6.99786 7.04227 0.004989 0.000470 -0.006198
11.53245 6.71099 5.82937 0.001588 0.002037 0.004191
12.32236 5.46672 6.01842 -0.003067 0.005118 0.009564
11.40569 7.53595 4.71338 -0.004208 0.003782 0.003590
10.64656 8.68291 4.92710 -0.002417 -0.002646 0.003667
10.12512 9.01708 6.17924 0.001605 -0.009225 0.002446
10.20455 8.18153 7.28176 0.005320 -0.009221 -0.005327
9.34801 10.26600 6.05405 0.009881 -0.017445 0.001219
10.11132 9.66588 3.94737 0.006763 -0.009583 -0.006800
8.62586 11.69454 4.16766 -0.010222 0.013468 0.001247
7.83065 11.58265 3.02279 -0.005583 -0.002764 -0.004528
7.03630 12.65391 2.61125 0.004131 -0.004850 -0.001363
7.03825 0.37149 3.35605 0.006641 -0.010869 -0.006841
7.87855 0.49662 4.46806 0.003394 0.002563 0.002798
8.67255 12.90684 4.86818 -0.004395 0.000513 0.003759
5.58669 1.72927 1.95771 0.007609 -0.007004 0.001151
4.39794 2.45753 2.06239 0.002930 -0.001607 0.010844
3.75537 2.86813 0.89681 0.002193 -0.001473 -0.002522
4.31321 2.54845 13.11125 0.006474 -0.008097 0.011535
5.49780 1.81638 13.03054 -0.003447 -0.004345 -0.007128
6.13673 1.41374 0.71323 0.003299 -0.005612 0.000702
12.09361 6.88406 10.98464 0.003033 -0.021988 0.010211
3.40016 8.49124 1.84153 -0.013204 0.015263 -0.012964
6.20874 2.14835 8.85069 -0.008823 0.003143 -0.002460
8.43183 7.44225 12.38207 0.010152 -0.011906 0.001484
13.39854 13.01816 4.42540 -0.010631 -0.012779 -0.011300
12.30904 1.05131 10.93448 0.016566 0.003631 -0.016367
6.73304 5.63214 4.91312 -0.007559 -0.004814 -0.008109
3.78962 9.66573 9.49340 -0.012845 0.004144 0.012660
12.06750 5.03776 7.36753 0.007921 0.006896 -0.021363
9.32098 10.57729 4.69047 0.004554 -0.003004 -0.003671
3.80094 11.09584 6.72901 -0.000390 -0.001299 -0.008111
12.20608 4.86899 12.14459 0.006546 -0.001488 0.008755
12.55955 8.98543 10.10691 0.016364 -0.000505 0.011063
3.10272 6.24181 2.44591 -0.013487 -0.000814 -0.006295
3.32385 10.49186 0.61202 -0.005988 -0.004596 -0.010903
12.28900 11.47617 12.67094 0.010228 0.010794 -0.003679
7.78742 1.04756 10.19945 0.010163 -0.027659 0.011405
4.82250 3.82567 7.99366 0.000987 0.012250 0.000991
9.78732 5.74374 13.30024 -0.002107 -0.010250 0.000446
6.51716 8.42024 11.41849 -0.012426 0.031124 -0.011628
10.94100 2.76874 2.64124 0.000027 -0.001489 -0.006404
11.95960 11.28610 5.08214 0.004485 0.015407 0.003938
1.51767 1.27352 4.57603 0.001595 -0.008919 -0.021100
10.37250 13.31525 10.34294 -0.011525 0.002117 0.008557
2.27826 3.71773 11.02746 -0.006647 -0.009280 -0.020005
1.25875 1.01275 10.83925 -0.001857 0.018550 -0.007805
4.72293 4.43099 5.13099 0.002974 0.014187 0.007185
8.19829 7.44187 4.89057 0.013109 -0.003075 -0.013997
2.04701 8.10120 9.16183 -0.012525 0.003471 0.011338
5.96067 10.59538 9.40139 -0.010458 -0.007451 -0.004111
6.20900 1.44224 3.16102 -0.002841 0.013278 -0.001698
10.54379 5.66680 9.03926 0.009363 0.004750 -0.000906
13.07292 4.90331 5.24102 -0.021231 0.010102 0.028849
8.79431 10.88498 6.95956 0.001598 0.000654 -0.007758
10.25174 9.68361 2.73908 -0.002756 0.001349 0.039614
1.38063 9.91341 11.92276 0.003197 0.012110 -0.001392
1.04225 5.26770 0.46820 -0.005602 -0.018974 0.009050
5.23854 10.36358 2.41908 -0.009471 -0.006137 0.002971
5.39729 11.62311 4.55484 -0.005327 -0.019682 -0.011657
2.22863 9.20929 6.20047 0.009218 0.002719 -0.010140
2.08206 7.93782 4.06748 -0.002248 0.007371 0.006045
6.51595 11.56495 6.71654 -0.004669 0.009355 0.002476
7.53835 0.08596 7.72521 -0.005524 -0.007409 0.004159
3.62806 1.72761 8.50692 0.001967 0.001035 0.003893
2.60006 13.15200 7.50265 0.001255 0.009867 0.003649
5.39884 6.19354 9.70609 -0.001063 0.018542 -0.003444
8.96264 3.30001 11.87691 0.005856 -0.018112 0.005528
10.28821 7.69382 0.80129 -0.005384 -0.004946 0.000299
12.02932 9.43136 0.87295 0.000591 -0.004324 0.004222
10.17517 11.48504 11.06856 0.008248 0.009456 -0.009118
8.43794 9.74000 10.96275 0.004094 0.004006 -0.011535
1.25145 11.84472 0.10150 0.000402 -0.006055 -0.006547
1.81442 12.53495 2.42200 0.002445 -0.004010 -0.015494
11.08121 13.06936 3.28182 0.012980 -0.001545 -0.007044
10.52053 12.27970 1.00858 -0.001681 0.001924 0.006075
1.49710 1.83574 7.60705 -0.000160 -0.010053 -0.020737
10.94233 12.22389 7.73900 0.002592 0.009012 0.013156
9.84118 1.11648 11.96760 -0.013829 -0.008038 -0.006225
9.16199 1.89302 0.73940 -0.004732 0.001900 0.010287
13.28686 2.68021 1.67280 0.004284 -0.001672 -0.001928
0.52147 1.85496 12.88181 0.003437 -0.009031 -0.017329
8.97799 4.06527 1.20507 0.009272 -0.002781 -0.018115
7.06433 5.24364 2.25039 -0.010307 0.007743 -0.005819
8.50928 4.14247 6.14900 -0.011873 0.007513 0.002159
10.40775 2.90451 5.09363 0.008485 -0.002783 0.001066
7.28610 9.10166 7.23617 -0.006224 -0.012205 -0.006485
3.16298 6.15558 7.17784 -0.001581 0.014533 0.007849
1.15011 10.14451 9.29216 -0.008402 -0.004691 -0.002003
13.45742 12.13780 9.97093 -0.021426 0.007368 -0.005271
3.61753 0.32734 11.54734 -0.006557 0.010440 -0.000485
4.78400 11.67964 11.04342 -0.001742 -0.002040 0.003793
13.25433 3.36569 11.25044 -0.005720 -0.007900 -0.001271
11.53352 3.42461 9.45452 -0.010561 -0.001593 0.006629
1.19991 5.01103 6.92368 -0.000827 -0.001066 -0.004485
2.93533 4.40619 8.58228 -0.012471 -0.000645 -0.011674
11.83887 7.28609 3.74377 -0.008054 -0.001120 0.014195
9.75546 8.42736 8.24454 -0.002038 0.001876 -0.003699
7.80832 10.64459 2.46867 -0.002546 -0.002524 0.003386
6.38094 12.53840 1.74946 0.000461 -0.005240 -0.008501
7.86613 1.43231 5.02252 -0.001760 0.015509 0.001856
9.30436 13.00138 5.74901 -0.003019 0.008275 0.007374
4.00951 2.70629 3.05111 0.004682 0.000838 0.001274
2.83522 3.45008 0.97232 0.010133 0.001342 0.015969
5.91541 1.53870 12.06209 -0.004098 -0.000961 0.017460
7.07360 0.86343 0.63629 -0.002220 -0.001774 -0.006383
11.30864 6.63267 10.37503 0.007157 -0.002538 0.003888
3.79359 2.87372 12.21173 -0.004777 -0.004030 0.002609
-----------------------------------------------------------------------------------
total drift: -0.027686 -0.042732 0.035331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5180498101 eV
energy without entropy= -1428.5669044252 energy(sigma->0) = -1428.53433468
d Force = 0.8364897E-03[ 0.412E-03, 0.126E-02] d Energy = 0.8482981E-03-0.118E-04
d Force =-0.4314704E+00[-0.433E+00,-0.430E+00] d Ewald =-0.4314703E+00-0.679E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000848 1 .order -0.000836 -0.001261 -0.000412
(g-gl).g = 0.367E-02 g.g = 0.381E-02 gl.gl = 0.556E-02
g(Force) = 0.381E-02 g(Stress)= 0.000E+00 ortho = 0.980E-04
gamma = 0.65941
trial = 0.32522
opt step = 0.48316 (harmonic = 0.48316) maximal distance =0.00115882
next E = -1428.518138 (d E = -0.00094)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6779494E-04 (-0.2015006E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5092933 magnetization
free energy = -0.142851812076E+04 energy without entropy= -0.142856697806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4118147E-04 (-0.5269014E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5091996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
0.8669
free energy = -0.142851816194E+04 energy without entropy= -0.142856708449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3954185E-05 (-0.1526897E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5091996 magnetization
free energy = -0.142851815799E+04 energy without entropy= -0.142856705750E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1317 2 -55.2172 3 -55.2367 4 -57.1510 5 -55.0759
6 -55.2837 7 -55.3004 8 -55.1825 9 -57.2221 10 -57.2420
11 -55.3408 12 -54.4226 13 -54.3010 14 -55.8526 15 -54.3577
16 -54.4712 17 -55.6671 18 -54.2460 19 -54.3450 20 -55.3939
21 -54.3993 22 -54.2364 23 -57.4095 24 -55.5183 25 -55.5148
26 -57.4524 27 -55.4173 28 -55.5230 29 -55.4884 30 -55.3382
31 -57.3829 32 -57.4332 33 -55.3046 34 -54.1057 35 -54.0539
36 -55.4158 37 -53.8644 38 -54.1261 39 -55.5644 40 -54.1305
41 -54.2948 42 -55.2439 43 -54.2580 44 -54.1147 45 -57.2941
46 -55.3195 47 -55.4004 48 -57.2875 49 -55.2690 50 -55.4716
51 -55.2413 52 -55.1872 53 -56.9324 54 -57.4817 55 -55.3613
56 -54.1931 57 -54.2830 58 -55.6872 59 -54.1658 60 -54.2625
61 -55.9637 62 -54.3690 63 -54.5439 64 -55.3864 65 -54.6542
66 -54.4959 67 -57.2015 68 -55.3763 69 -55.3777 70 -57.2675
71 -55.2204 72 -55.3233 73 -55.3676 74 -55.2991 75 -57.3094
76 -57.1587 77 -55.2902 78 -54.1516 79 -54.2061 80 -55.7359
81 -54.1211 82 -54.1718 83 -56.4320 84 -55.0144 85 -55.0158
86 -56.0307 87 -55.1712 88 -54.6079 89 -57.8568 90 -55.5883
91 -55.5956 92 -57.7071 93 -55.4022 94 -55.4296 95 -55.4107
96 -55.3896 97 -57.3390 98 -57.2801 99 -55.4358 100 -54.5299
101 -54.4155 102 -55.8490 103 -54.3004 104 -54.5070 105 -55.4491
106 -53.7768 107 -53.8380 108 -53.6430 109 -53.9684 110 -54.0332
111 -70.2554 112 -70.5953 113 -70.8932 114 -70.8521 115 -70.6759
116 -70.5532 117 -70.5805 118 -70.6811 119 -71.1722 120 -70.7872
121 -77.2435 122 -75.8268 123 -75.7916 124 -75.9203 125 -75.9789
126 -76.8458 127 -76.0820 128 -76.1724 129 -76.1241 130 -76.1377
131 -77.2950 132 -76.0745 133 -75.9236 134 -75.5191 135 -75.7338
136 -77.1779 137 -75.8328 138 -76.0078 139 -76.0002 140 -75.8660
141 -77.1093 142 -76.6753 143 -76.4280 144 -76.0529 145 -75.9669
146 -37.9386 147 -38.0913 148 -37.6010 149 -37.6075 150 -37.7328
151 -37.7455 152 -37.4637 153 -37.4891 154 -37.7329 155 -37.6352
156 -38.3922 157 -38.2036 158 -37.2626 159 -37.3889 160 -36.9410
161 -37.2628 162 -37.3203 163 -37.4055 164 -37.5584 165 -37.4243
166 -38.2702 167 -38.1003 168 -37.2464 169 -37.7110 170 -37.4012
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3800.07268 68.30367 -2991.62711 -192.82922 2259.01665 1107.35434
Hartree 6004.99021 9644.05000 6507.80394 -315.64889 1151.04686 190.17084
E(xc) -2772.59301 -2774.50331 -2772.25867 0.99604 5.80270 4.94456
Local -10839.52338-18439.30020-12209.25284 535.27803 -3338.48758 -1216.75800
n-local -1260.13149 -1258.73970 -1258.03922 -7.97850 -0.07125 -4.93561
augment 137.04886 139.34588 140.81778 -0.38257 2.27831 0.22870
Kinetic 11610.04776 11704.76917 11663.76115 -18.33230 -80.83744 -78.32853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9346382 -15.7753982 -18.4958819 1.1025961 -1.2517621 2.6763089
in kB -13.0661419 -10.3399715 -12.1231103 0.7226957 -0.8204664 1.7541844
external PRESSURE = -11.8430745 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.399E+02 -.229E+02 0.257E+01 -.440E+02 0.263E+02 -.513E+01 0.416E+01 -.335E+01 0.255E+01 -.399E-04 0.762E-04 0.504E-04
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0.659E+02 0.176E+02 0.127E+02 -.701E+02 -.197E+02 -.164E+02 0.417E+01 0.217E+01 0.377E+01 -.498E-03 0.348E-04 -.550E-03
0.654E+02 0.123E+02 -.854E+01 -.710E+02 -.125E+02 0.101E+02 0.557E+01 0.233E+00 -.156E+01 -.434E-03 -.295E-03 -.395E-03
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0.115E+02 -.724E+01 0.423E+02 -.107E+02 0.755E+01 -.482E+02 -.757E+00 -.304E+00 0.590E+01 -.592E-03 0.917E-04 -.535E-04
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.367E+02 -.505E+02 0.385E+01 -.283E+01 0.332E+01 -.208E-04 -.227E-04 -.193E-03
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0.381E+02 0.215E+02 0.614E+02 -.417E+02 -.221E+02 -.661E+02 0.353E+01 0.631E+00 0.463E+01 0.138E-03 0.173E-03 0.353E-03
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0.561E+02 0.244E+01 0.319E+02 -.616E+02 -.428E+01 -.362E+02 0.559E+01 0.183E+01 0.431E+01 -.275E-04 0.541E-04 -.269E-04
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-----------------------------------------------------------------------------------------------
0.864E+01 0.503E+01 0.602E+02 -.117E-11 0.284E-12 0.657E-12 -.862E+01 -.507E+01 -.602E+02 -.445E-01 0.678E-02 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63249 5.99051 11.90107 0.015282 0.020196 0.005453
0.32828 6.68887 12.46754 -0.012826 -0.007721 -0.000590
0.41516 7.96413 11.89066 -0.000788 -0.002283 0.004671
12.80563 8.08017 10.89197 0.003827 0.006346 -0.000991
1.33874 8.90607 12.32980 0.002368 -0.001841 0.005105
2.15174 8.48993 13.37801 0.013996 0.012087 0.012898
2.04413 7.20591 0.46586 0.013767 0.008345 0.015823
1.13605 6.25460 0.01598 0.008625 0.005112 0.009307
2.89887 7.17308 1.68193 -0.002526 -0.003690 0.018010
3.01562 9.31870 0.74960 -0.006536 -0.008385 0.004895
3.66701 9.06735 3.11610 -0.009234 -0.003316 0.001993
4.60225 10.09123 3.25861 -0.003018 0.002163 -0.007829
4.68871 10.80159 4.45772 0.000840 0.006968 0.007753
3.83580 10.46764 5.50814 0.010322 0.005140 -0.016498
2.90648 9.42765 5.37426 0.002468 0.014231 0.012746
2.82293 8.72876 4.18344 -0.001854 0.008016 -0.001613
4.48387 12.27013 7.02780 0.008892 0.004349 -0.004141
5.87227 12.37134 7.06145 0.004749 -0.002337 0.002402
6.45451 0.02968 7.63636 0.004984 0.004508 0.008305
5.64563 1.03874 8.16220 0.004413 -0.003610 0.002438
4.25257 0.94499 8.08287 0.011920 0.006351 0.006166
3.67776 13.29439 7.51211 0.003158 -0.008486 -0.000609
7.20471 2.06161 9.85896 -0.008012 0.019697 0.003017
7.32484 3.43116 10.43141 -0.004727 -0.007831 -0.006527
6.36523 4.24572 9.82297 -0.002447 0.001666 -0.005425
5.67797 3.44935 8.78337 -0.008073 0.003112 -0.010842
6.16162 5.57618 10.17722 -0.005386 -0.009531 -0.015610
7.03609 6.05845 11.14278 0.004958 0.005458 0.002671
8.01507 5.25133 11.72728 0.008717 0.000350 0.005326
8.18424 3.90704 11.41551 0.003748 0.011245 0.011120
8.86857 6.10444 12.58227 0.007741 0.000232 0.007174
7.22989 7.45116 11.62887 0.014444 -0.023543 -0.003198
9.29260 8.56207 12.57836 0.002709 0.002365 -0.002737
10.26370 8.50313 0.07988 0.007174 0.000858 0.004546
11.25368 9.47671 0.10986 0.001235 -0.016027 0.011372
11.25806 10.53312 12.67460 -0.010242 -0.018052 0.010498
10.22135 10.63664 11.74769 -0.005680 -0.003471 -0.011763
9.24099 9.65074 11.69351 0.008540 0.011731 -0.010224
12.58427 11.97219 0.45575 -0.015336 -0.004721 0.005621
0.45351 12.10296 0.79694 0.003624 0.001880 0.000052
0.77257 12.50138 2.10096 -0.002614 0.002916 0.008981
13.21374 12.80241 3.02756 0.003040 -0.001238 -0.015802
11.87898 12.77705 2.59900 0.004977 0.006467 0.013937
11.55987 12.34876 1.32672 0.003155 0.000423 0.001795
12.57015 12.31949 5.32315 -0.005209 -0.014874 -0.026582
12.62849 13.03205 6.60351 -0.001763 0.011343 0.013678
0.21145 0.48161 6.50269 0.003158 -0.002606 -0.009014
0.68871 0.53614 5.07683 0.007845 0.005389 0.013726
0.63433 1.17160 7.63596 -0.001951 -0.000330 0.011576
13.33976 0.96419 8.82070 0.005005 0.009004 -0.009769
12.17516 0.20102 8.79770 0.007337 0.007200 0.006298
11.80612 12.89087 7.70945 0.002135 -0.012845 -0.019391
11.48182 0.30717 10.09249 0.024298 0.011166 -0.002098
0.07240 1.49221 10.20029 -0.014440 -0.013436 0.011559
11.95634 1.47298 12.24870 -0.004717 -0.011852 -0.019219
10.60704 1.48756 12.64543 0.000535 0.005527 0.021907
10.20949 1.93150 0.44386 0.005180 -0.001923 -0.000038
11.18435 2.39407 1.32882 0.014934 0.002323 0.022815
12.52921 2.36159 0.95491 -0.008630 -0.004948 -0.008095
12.93447 1.89210 13.16982 -0.004014 -0.001127 0.011219
9.79452 3.38518 3.08679 0.026145 -0.014084 0.005558
8.84808 4.02795 2.28249 -0.008109 0.001502 0.011347
7.78197 4.70924 2.87398 0.007282 -0.008863 0.002793
7.65482 4.75168 4.25997 -0.011149 0.005127 -0.004379
8.59791 4.09340 5.06146 0.000846 -0.004427 0.002171
9.65780 3.40836 4.48221 -0.014826 0.007142 0.009756
5.42291 5.37941 5.42091 -0.008508 -0.019534 -0.014710
5.15062 6.51962 6.36793 -0.010143 0.012215 0.009209
6.26148 7.37224 6.35860 -0.011605 -0.002273 -0.000236
7.20294 6.88382 5.33053 -0.024882 -0.010410 0.004934
6.41194 8.45047 7.22619 -0.008112 0.014240 0.015612
5.34322 8.65779 8.08595 0.001400 -0.008166 -0.008090
4.18742 7.87545 8.04481 0.002346 -0.000230 0.001406
4.05840 6.77323 7.19739 -0.000503 -0.012057 -0.010272
3.18649 8.50072 8.95336 0.009766 -0.001830 0.003132
5.14707 9.75623 9.06053 0.015998 0.025847 0.016783
3.08630 10.79026 10.02593 -0.004206 0.001750 0.003478
1.72382 10.94534 9.75079 -0.003829 -0.002880 -0.001004
1.05498 12.11486 10.10019 -0.001580 -0.011569 -0.009133
1.75843 13.19403 10.64084 0.006017 0.009076 -0.000379
3.08731 12.99707 11.03160 0.003514 -0.003370 -0.000534
3.74447 11.79933 10.75028 -0.004239 -0.005221 0.000436
1.51487 3.64658 10.05679 0.036700 0.003218 0.026219
0.11552 3.06709 10.20680 0.008690 0.005187 -0.028560
12.59000 3.59388 9.25189 -0.001365 -0.015311 0.020775
12.98719 4.30860 8.17387 0.010963 0.012389 -0.018457
0.92620 4.53376 7.86477 0.005881 -0.000536 -0.002254
1.88201 4.19121 8.75889 0.002228 -0.000652 -0.011739
11.09712 5.87256 7.95999 0.007699 0.014922 -0.011572
10.88817 6.99778 7.04221 0.001169 0.008006 -0.002530
11.53254 6.71102 5.82943 0.000206 0.002105 0.003372
12.32223 5.46684 6.01874 0.015098 -0.007658 -0.008885
11.40568 7.53589 4.71341 -0.003765 0.005666 0.001064
10.64651 8.68289 4.92728 -0.000336 -0.006420 0.001003
10.12503 9.01700 6.17935 0.003382 -0.010590 0.003589
10.20452 8.18146 7.28188 0.008332 -0.011331 -0.012873
9.34806 10.26592 6.05404 0.009635 -0.018262 0.001094
10.11125 9.66586 3.94774 0.011340 -0.009017 -0.040067
8.62577 11.69453 4.16769 -0.007010 0.009855 0.003921
7.83070 11.58262 3.02290 -0.010346 -0.003600 -0.011438
7.03640 12.65402 2.61137 0.003952 -0.012176 -0.005403
7.03827 0.37159 3.35607 0.003872 -0.008889 -0.010485
7.87847 0.49676 4.46800 0.006469 0.002032 0.007821
8.67238 12.90682 4.86810 -0.003965 0.005758 0.006895
5.58671 1.72923 1.95778 0.004269 -0.005547 -0.004470
4.39786 2.45756 2.06257 0.008983 -0.004547 0.009925
3.75545 2.86809 0.89701 0.001023 -0.000703 -0.003800
4.31328 2.54834 13.11143 0.004583 -0.007154 0.011097
5.49786 1.81627 13.03065 -0.004301 -0.004462 -0.017012
6.13671 1.41366 0.71316 0.007549 -0.008228 0.007172
12.09389 6.88403 10.98482 0.000031 -0.024559 0.008634
3.40002 8.49128 1.84169 -0.014204 0.018657 -0.018287
6.20867 2.14833 8.85076 -0.006604 0.005146 -0.000301
8.43174 7.44218 12.38196 0.015464 -0.006545 0.004566
13.39852 13.01826 4.42530 -0.012322 -0.013721 -0.008753
12.30902 1.05122 10.93442 0.018944 0.006522 -0.012489
6.73292 5.63222 4.91305 -0.004369 -0.007224 -0.009115
3.78963 9.66563 9.49356 -0.014846 0.001916 0.011373
12.06764 5.03785 7.36769 0.002952 0.010954 -0.026610
9.32097 10.57723 4.69051 0.003764 -0.001215 -0.003937
3.80108 11.09591 6.72886 -0.003046 -0.002722 -0.006264
12.20618 4.86899 12.14472 0.004707 -0.008052 0.010964
12.55983 8.98545 10.10705 0.018088 -0.003026 0.013850
3.10250 6.24179 2.44581 -0.014911 0.001877 -0.008016
3.32374 10.49191 0.61179 -0.005087 -0.004459 -0.010011
12.28896 11.47617 12.67116 0.012016 0.010329 -0.011815
7.78736 1.04739 10.19949 0.016063 -0.039045 0.015090
4.82248 3.82597 7.99366 0.004029 0.011105 0.003696
9.78732 5.74348 13.30030 -0.005435 -0.008131 -0.002368
6.51731 8.42041 11.41843 -0.022212 0.046062 -0.014782
10.94120 2.76866 2.64146 -0.005387 -0.000854 -0.012367
11.95956 11.28615 5.08225 0.008606 0.023674 0.005838
1.51773 1.27337 4.57567 0.001146 -0.009300 -0.020769
10.37249 13.31548 10.34327 -0.019916 -0.002797 0.008792
2.27840 3.71759 11.02745 -0.024288 -0.011624 -0.042087
1.25893 1.01285 10.83914 -0.006865 0.021829 -0.010158
4.72285 4.43103 5.13101 0.008044 0.023152 0.010865
8.19830 7.44162 4.89039 0.021526 0.002140 -0.017486
2.04686 8.10137 9.16207 -0.017336 0.001371 0.012706
5.96064 10.59543 9.40138 -0.018476 -0.017164 -0.008888
6.20900 1.44231 3.16079 0.001040 0.010587 0.005069
10.54400 5.66694 9.03907 0.006440 0.004836 0.005051
13.07289 4.90330 5.24105 -0.031992 0.017633 0.040385
8.79438 10.88493 6.95939 -0.001324 0.004142 -0.001917
10.25186 9.68355 2.73908 -0.005155 0.000294 0.063713
1.38072 9.91347 11.92285 0.002372 0.013393 -0.002955
1.04215 5.26765 0.46818 -0.005052 -0.020580 0.010762
5.23859 10.36358 2.41891 -0.010391 -0.006146 0.004218
5.39729 11.62284 4.55459 -0.005024 -0.018617 -0.010555
2.22866 9.20932 6.20049 0.007371 0.002001 -0.008429
2.08208 7.93805 4.06771 -0.006623 0.002542 0.004265
6.51605 11.56493 6.71652 -0.006118 0.010661 0.002929
7.53838 0.08580 7.72526 -0.006771 -0.006971 0.004226
3.62806 1.72763 8.50698 0.000468 0.002611 0.004821
2.60020 13.15222 7.50274 -0.001823 0.008991 0.003311
5.39900 6.19382 9.70621 -0.001312 0.016640 -0.004643
8.96251 3.29978 11.87681 0.006023 -0.016105 0.006586
10.28804 7.69369 0.80128 -0.004656 -0.001916 -0.001554
12.02920 9.43129 0.87289 -0.000782 -0.003322 0.002413
10.17541 11.48513 11.06852 0.007411 0.008648 -0.008830
8.43821 9.74002 10.96277 0.002543 0.004010 -0.012864
1.25158 11.84459 0.10128 0.000644 -0.005746 -0.005542
1.81435 12.53486 2.42161 0.003643 -0.003580 -0.013471
11.08117 13.06945 3.28202 0.015255 -0.002685 -0.010672
10.52059 12.27982 1.00887 -0.001946 0.000818 0.004039
1.49723 1.83565 7.60657 -0.001859 -0.011046 -0.018353
10.94231 12.22409 7.73938 0.001919 0.006651 0.010283
9.84121 1.11650 11.96780 -0.015988 -0.009784 -0.010022
9.16189 1.89311 0.73971 -0.004533 0.001135 0.008780
13.28676 2.68010 1.67259 0.005245 -0.000736 0.000549
0.52160 1.85478 12.88140 0.000736 -0.008673 -0.015124
8.97822 4.06514 1.20500 0.008393 -0.001965 -0.019771
7.06437 5.24359 2.25052 -0.013001 0.009749 -0.007969
8.50895 4.14268 6.14916 -0.010148 0.006312 -0.002365
10.40772 2.90458 5.09351 0.008400 -0.002663 0.000508
7.28618 9.10148 7.23596 -0.008350 -0.012041 -0.004759
3.16280 6.15583 7.17806 0.000154 0.013531 0.006139
1.15011 10.14447 9.29216 -0.008888 -0.003655 -0.001406
13.45731 12.13796 9.97090 -0.020859 0.006823 -0.005373
3.61739 0.32745 11.54729 -0.007418 0.010031 -0.000959
4.78386 11.67952 11.04340 -0.002497 -0.000929 0.004264
13.25421 3.36550 11.25034 -0.005450 -0.006701 -0.002291
11.53349 3.42449 9.45476 -0.004869 0.000391 0.004021
1.20009 5.01104 6.92353 -0.002400 0.000360 -0.007137
2.93544 4.40628 8.58196 -0.014715 -0.001680 -0.010215
11.83888 7.28597 3.74370 -0.009683 0.000198 0.017325
9.75544 8.42744 8.24441 -0.004185 0.001871 0.002539
7.80831 10.64444 2.46871 -0.002534 0.001551 0.005487
6.38110 12.53829 1.74951 0.000801 -0.003989 -0.007361
7.86606 1.43254 5.02248 -0.001297 0.012975 0.000923
9.30416 13.00148 5.74890 -0.002378 0.007828 0.008239
4.00945 2.70639 3.05122 0.004486 0.000896 0.002618
2.83541 3.45010 0.97269 0.008461 0.002134 0.014681
5.91555 1.53856 12.06204 -0.006924 0.000686 0.022684
7.07365 0.86337 0.63602 -0.004189 -0.000732 -0.004894
11.30888 6.63260 10.37523 0.008060 -0.001734 0.004279
3.79365 2.87355 12.21190 -0.005442 -0.003411 0.001924
-----------------------------------------------------------------------------------
total drift: -0.021324 -0.041443 0.034196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5181579874 eV
energy without entropy= -1428.5670574955 energy(sigma->0) = -1428.53445782
d Force = 0.1084242E-03[ 0.167E-04, 0.200E-03] d Energy = 0.1081774E-03 0.247E-06
d Force =-0.2104696E+00[-0.211E+00,-0.210E+00] d Ewald =-0.2104699E+00 0.377E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4782458E-03 (-0.1019271E-01)
number of electron 692.0000038 magnetization
augmentation part 29.5097973 magnetization
free energy = -0.142851864019E+04 energy without entropy= -0.142856756113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2072073E-03 (-0.2652319E-03)
number of electron 692.0000038 magnetization
augmentation part 29.5097311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
0.9347
free energy = -0.142851884739E+04 energy without entropy= -0.142856780827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1383295E-04 (-0.8444920E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5098715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
1.0028 1.7641
free energy = -0.142851883356E+04 energy without entropy= -0.142856780848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1038643E-06 (-0.3888645E-05)
number of electron 692.0000038 magnetization
augmentation part 29.5098715 magnetization
free energy = -0.142851883346E+04 energy without entropy= -0.142856783334E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1300 2 -55.2163 3 -55.2357 4 -57.1511 5 -55.0754
6 -55.2827 7 -55.2993 8 -55.1822 9 -57.2223 10 -57.2413
11 -55.3404 12 -54.4221 13 -54.2999 14 -55.8520 15 -54.3567
16 -54.4705 17 -55.6664 18 -54.2451 19 -54.3442 20 -55.3931
21 -54.3984 22 -54.2356 23 -57.4104 24 -55.5198 25 -55.5160
26 -57.4533 27 -55.4183 28 -55.5245 29 -55.4893 30 -55.3393
31 -57.3842 32 -57.4343 33 -55.3052 34 -54.1069 35 -54.0549
36 -55.4160 37 -53.8652 38 -54.1266 39 -55.5637 40 -54.1297
41 -54.2938 42 -55.2430 43 -54.2575 44 -54.1141 45 -57.2926
46 -55.3188 47 -55.4003 48 -57.2875 49 -55.2688 50 -55.4713
51 -55.2415 52 -55.1865 53 -56.9330 54 -57.4811 55 -55.3614
56 -54.1933 57 -54.2833 58 -55.6875 59 -54.1657 60 -54.2631
61 -55.9641 62 -54.3697 63 -54.5441 64 -55.3864 65 -54.6548
66 -54.4964 67 -57.2018 68 -55.3762 69 -55.3784 70 -57.2677
71 -55.2205 72 -55.3235 73 -55.3682 74 -55.2988 75 -57.3086
76 -57.1589 77 -55.2892 78 -54.1506 79 -54.2059 80 -55.7348
81 -54.1205 82 -54.1713 83 -56.4329 84 -55.0131 85 -55.0156
86 -56.0305 87 -55.1702 88 -54.6066 89 -57.8552 90 -55.5868
91 -55.5941 92 -57.7056 93 -55.4012 94 -55.4284 95 -55.4094
96 -55.3886 97 -57.3373 98 -57.2797 99 -55.4369 100 -54.5310
101 -54.4168 102 -55.8500 103 -54.3018 104 -54.5076 105 -55.4498
106 -53.7767 107 -53.8379 108 -53.6438 109 -53.9681 110 -54.0330
111 -70.2555 112 -70.5959 113 -70.8936 114 -70.8541 115 -70.6737
116 -70.5555 117 -70.5808 118 -70.6790 119 -71.1716 120 -70.7842
121 -77.2427 122 -75.8233 123 -75.7939 124 -75.9225 125 -75.9772
126 -76.8455 127 -76.0799 128 -76.1743 129 -76.1257 130 -76.1352
131 -77.2957 132 -76.0758 133 -75.9230 134 -75.5172 135 -75.7372
136 -77.1768 137 -75.8358 138 -76.0051 139 -75.9975 140 -75.8697
141 -77.1110 142 -76.6741 143 -76.4290 144 -76.0517 145 -75.9717
146 -37.9371 147 -38.0888 148 -37.6034 149 -37.6109 150 -37.7362
151 -37.7474 152 -37.4646 153 -37.4893 154 -37.7331 155 -37.6353
156 -38.3918 157 -38.2016 158 -37.2626 159 -37.3897 160 -36.9409
161 -37.2626 162 -37.3198 163 -37.4051 164 -37.5607 165 -37.4235
166 -38.2692 167 -38.1028 168 -37.2429 169 -37.7096 170 -37.3992
171 -37.4228 172 -37.6086 173 -37.7108 174 -38.0212 175 -37.8545
176 -38.1648 177 -38.2526 178 -37.2521 179 -37.6631 180 -37.3558
181 -37.1836 182 -37.8523 183 -38.0942 184 -38.1713 185 -37.7257
186 -38.3095 187 -38.3491 188 -37.6849 189 -37.7276 190 -37.5836
191 -37.7991 192 -36.8686 193 -37.0270 194 -37.3217 195 -37.5596
196 -39.8363 197 -36.8057
E-fermi : -0.3767 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9644 2.00000
2 -22.6585 2.00000
3 -22.6308 2.00000
4 -22.6276 2.00000
5 -22.6063 2.00000
6 -22.5547 2.00000
7 -22.5286 2.00000
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11 -22.3851 2.00000
12 -22.3708 2.00000
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99 -11.3009 2.00000
100 -11.1853 2.00000
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103 -11.0229 2.00000
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111 -10.5240 2.00000
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115 -10.3123 2.00000
116 -10.2494 2.00000
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118 -10.1791 2.00000
119 -10.1639 2.00000
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122 -9.9856 2.00000
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125 -9.6916 2.00000
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127 -9.4496 2.00000
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150 -7.8877 2.00000
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160 -7.4015 2.00000
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201 -6.2484 2.00000
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206 -6.1027 2.00000
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209 -6.0273 2.00000
210 -6.0089 2.00000
211 -5.9818 2.00000
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213 -5.9263 2.00000
214 -5.9201 2.00000
215 -5.8930 2.00000
216 -5.8804 2.00000
217 -5.8671 2.00000
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219 -5.8265 2.00000
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260 -4.7607 2.00000
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282 -3.5467 2.00000
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343 -0.7015 2.04392
344 -0.6269 2.07071
345 -0.5359 1.97799
346 -0.5125 1.90482
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348 0.6128 -0.00000
349 0.8060 -0.00000
350 0.8699 -0.00000
351 1.0442 -0.00000
352 1.1739 -0.00000
353 1.6255 -0.00000
354 1.6441 -0.00000
355 1.7984 -0.00000
356 1.8206 -0.00000
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399 5.0338 0.00000
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414 5.8353 0.00000
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420 6.2076 0.00000
421 6.2494 0.00000
422 6.3060 0.00000
423 6.3572 0.00000
424 6.3908 0.00000
425 6.4016 0.00000
426 6.4638 0.00000
427 6.5439 0.00000
428 6.5968 0.00000
429 6.6285 0.00000
430 6.7035 0.00000
431 6.7372 0.00000
432 6.7485 0.00000
433 6.7655 0.00000
434 6.8172 0.00000
435 6.8262 0.00000
436 6.8830 0.00000
437 6.9179 0.00000
438 6.9476 0.00000
439 6.9689 0.00000
440 7.0202 0.00000
441 7.0355 0.00000
442 7.0619 0.00000
443 7.1100 0.00000
444 7.1651 0.00000
445 7.1747 0.00000
446 7.2094 0.00000
447 7.2292 0.00000
448 7.2559 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.031 -0.316 -0.105 -0.004 -0.070
-4.354 2.230 0.284 0.052 0.242 0.067 0.003 0.046
-0.450 0.284 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.316 0.242 0.247 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3800.83260 68.44161 -2990.08069 -193.48412 2257.30850 1106.61512
Hartree 6004.87527 9644.31011 6508.58384 -315.92134 1149.98325 190.18036
E(xc) -2772.60784 -2774.51477 -2772.26870 0.99314 5.79920 4.93947
Local -10838.72093-18439.69584-12211.44753 536.12073 -3335.77711 -1216.26580
n-local -1260.13548 -1258.73980 -1258.08830 -7.99342 -0.08401 -4.97678
augment 137.05061 139.34476 140.81905 -0.37918 2.28016 0.23583
Kinetic 11610.14705 11704.74584 11663.92091 -18.13712 -80.68512 -77.91365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9248429 -15.8090136 -18.2623287 1.1986766 -1.1751360 2.8145413
in kB -13.0597215 -10.3620047 -11.9700280 0.7856716 -0.7702419 1.8447887
external PRESSURE = -11.7972514 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.873E+01 0.499E+01 0.601E+02 0.636E-12 -.902E-12 0.906E-12 -.874E+01 -.503E+01 -.601E+02 -.724E-02 -.276E-02 -.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63293 5.99059 11.90151 0.001905 -0.003081 0.005449
0.32828 6.68868 12.46792 -0.001483 0.000306 0.004470
0.41521 7.96400 11.89109 0.002129 0.002350 0.003358
12.80607 8.08020 10.89231 0.000206 -0.007874 0.004592
1.33869 8.90617 12.32982 0.008225 -0.000332 0.011025
2.15182 8.49006 13.37813 0.008406 0.010125 0.007162
2.04421 7.20619 0.46612 0.003881 -0.002462 0.008900
1.13614 6.25455 0.01635 0.008992 0.002230 0.010955
2.89858 7.17328 1.68214 -0.004792 0.004659 0.005477
3.01557 9.31869 0.74970 -0.009543 -0.000988 -0.003093
3.66671 9.06749 3.11615 -0.001439 0.004774 -0.001975
4.60223 10.09145 3.25829 -0.016074 -0.011685 -0.003866
4.68859 10.80143 4.45751 0.002362 0.003875 0.000221
3.83588 10.46761 5.50782 0.005137 0.007319 -0.004594
2.90635 9.42781 5.37447 0.012026 0.014698 -0.002816
2.82271 8.72906 4.18354 0.002788 0.010370 0.000525
4.48397 12.27021 7.02787 0.008936 0.001108 -0.007994
5.87240 12.37131 7.06148 -0.000029 0.005132 0.006131
6.45456 0.02964 7.63659 0.001225 0.002852 0.006412
5.64571 1.03878 8.16247 0.001828 -0.005876 -0.000388
4.25266 0.94520 8.08312 0.012339 -0.003800 0.000803
3.67791 13.29447 7.51221 0.006811 -0.002491 0.002564
7.20489 2.06142 9.85924 -0.002350 -0.008742 0.002308
7.32503 3.43086 10.43143 -0.005958 0.004556 -0.001234
6.36542 4.24558 9.82295 -0.004758 0.003760 -0.007795
5.67780 3.44960 8.78323 0.005133 -0.005301 0.000733
6.16172 5.57614 10.17690 -0.004369 -0.004328 -0.009450
7.03597 6.05870 11.14261 0.009591 -0.000335 0.003903
8.01509 5.25154 11.72728 0.005096 -0.003057 0.002359
8.18423 3.90722 11.41572 0.006032 0.000031 0.006526
8.86877 6.10428 12.58233 -0.002477 0.001636 0.001067
7.22986 7.45136 11.62862 -0.002570 0.004979 -0.005516
9.29265 8.56207 12.57826 0.002520 0.000403 -0.002438
10.26364 8.50309 0.07984 0.003585 -0.005121 0.006605
11.25355 9.47667 0.10972 0.005491 -0.022095 0.021192
11.25801 10.53284 12.67461 -0.002824 0.001019 0.003557
10.22149 10.63674 11.74749 0.001005 -0.000564 -0.009237
9.24137 9.65087 11.69346 -0.001414 0.005835 -0.014844
12.58423 11.97210 0.45570 0.001667 -0.001993 0.011344
0.45391 12.10283 0.79670 -0.016493 0.002382 0.000815
0.77237 12.50133 2.10081 0.007160 0.000148 -0.001016
13.21370 12.80251 3.02732 0.001207 -0.000489 -0.008318
11.87897 12.77725 2.59921 0.008406 0.000654 -0.001569
11.56012 12.34869 1.32679 -0.005653 0.004997 0.010548
12.57004 12.31967 5.32287 0.007736 0.007197 -0.013397
12.62865 13.03232 6.60349 -0.000115 0.001808 -0.005899
0.21178 0.48161 6.50250 -0.001247 -0.002054 -0.003148
0.68885 0.53619 5.07665 0.006651 0.000746 0.002625
0.63448 1.17135 7.63598 -0.000745 0.003720 0.006767
13.33960 0.96424 8.82065 0.009372 0.006108 -0.013004
12.17519 0.20077 8.79746 0.005784 0.010502 0.012582
11.80638 12.89049 7.70904 0.002551 0.001252 0.000379
11.48198 0.30721 10.09257 0.000344 -0.000953 -0.004569
0.07218 1.49226 10.20035 -0.006387 -0.012423 -0.002607
11.95632 1.47279 12.24871 0.001145 -0.010671 -0.021703
10.60713 1.48753 12.64574 -0.011908 -0.000595 0.008788
10.20931 1.93142 0.44399 0.007820 0.002413 0.010177
11.18443 2.39405 1.32895 0.000625 -0.002164 0.017012
12.52886 2.36138 0.95467 0.014921 -0.002009 -0.002880
12.93459 1.89184 13.16975 -0.003108 -0.002562 0.002264
9.79473 3.38496 3.08678 0.013640 -0.004876 0.002059
8.84807 4.02787 2.28242 0.002123 -0.003258 0.003320
7.78203 4.70912 2.87409 0.002826 -0.005037 -0.009464
7.65470 4.75153 4.25989 -0.012796 0.008496 0.002784
8.59775 4.09338 5.06156 -0.005997 0.000459 0.006135
9.65749 3.40854 4.48212 0.002216 -0.004224 0.017714
5.42276 5.37945 5.42091 0.005692 0.006004 -0.005665
5.15063 6.51993 6.36806 -0.010410 0.000816 -0.000822
6.26139 7.37255 6.35859 -0.009437 -0.008672 -0.004286
7.20269 6.88375 5.33039 0.002396 0.002658 -0.007712
6.41173 8.45053 7.22647 -0.007063 0.008927 0.007187
5.34289 8.65758 8.08597 0.002929 -0.000651 -0.000499
4.18710 7.87519 8.04489 0.007222 0.006294 0.003279
4.05837 6.77312 7.19725 -0.004352 -0.003585 -0.000863
3.18632 8.50049 8.95362 -0.002394 0.004369 0.009991
5.14716 9.75628 9.06068 -0.014036 -0.000140 0.007781
3.08617 10.79024 10.02607 -0.011143 0.000661 0.001997
1.72361 10.94536 9.75084 -0.003298 -0.007046 -0.004005
1.05478 12.11484 10.10000 -0.008176 -0.001084 -0.005827
1.75835 13.19424 10.64063 0.000188 0.005689 -0.001150
3.08704 12.99718 11.03155 0.008045 -0.002005 0.000772
3.74411 11.79930 10.75039 0.003025 -0.003672 0.001934
1.51503 3.64648 10.05663 0.015784 0.005014 -0.009972
0.11534 3.06714 10.20605 0.017183 0.001610 0.002377
12.59010 3.59380 9.25201 -0.017656 -0.000357 -0.004774
12.98699 4.30889 8.17365 0.022887 -0.000919 -0.003905
0.92620 4.53397 7.86432 0.004451 -0.006693 0.009566
1.88214 4.19130 8.75839 -0.009947 -0.002294 -0.008107
11.09750 5.87292 7.95962 0.000750 0.006569 0.005914
10.88830 6.99778 7.04207 0.000784 0.010698 0.001274
11.53270 6.71111 5.82959 -0.000932 0.004564 -0.006214
12.32223 5.46691 6.01913 -0.003106 0.011122 -0.000818
11.40561 7.53588 4.71347 -0.002095 0.003132 0.004959
10.64643 8.68278 4.92759 0.003399 -0.008940 -0.005699
10.12493 9.01672 6.17960 0.006850 -0.008280 -0.003334
10.20460 8.18119 7.28188 0.002237 -0.003934 -0.006224
9.34828 10.26553 6.05404 0.000040 -0.004922 -0.000528
10.11130 9.66568 3.94778 0.004536 -0.007905 0.017748
8.62552 11.69465 4.16781 -0.000173 -0.004778 0.004098
7.83062 11.58251 3.02292 -0.006708 -0.004057 -0.007400
7.03664 12.65404 2.61149 -0.004922 -0.014281 -0.016097
7.03836 0.37162 3.35595 0.002604 0.000447 -0.005335
7.87844 0.49702 4.46801 0.001671 0.005588 0.005604
8.67204 12.90687 4.86805 0.000532 0.012028 0.013346
5.58681 1.72910 1.95782 -0.003421 -0.000334 -0.010916
4.39786 2.45754 2.06300 0.016321 -0.008850 -0.003986
3.75559 2.86801 0.89728 0.004566 -0.002915 0.005034
4.31347 2.54806 13.11188 -0.004483 -0.001791 -0.004501
5.49790 1.81602 13.03058 -0.003938 -0.004127 -0.002774
6.13678 1.41342 0.71314 0.002991 -0.005244 0.005441
12.09436 6.88362 10.98523 -0.000117 -0.005763 -0.000340
3.39959 8.49164 1.84169 -0.007641 0.011653 -0.004349
6.20847 2.14836 8.85088 0.003908 0.007439 0.006921
8.43181 7.44197 12.38186 0.013914 0.008500 0.003034
13.39832 13.01823 4.42500 -0.004203 -0.005682 -0.000648
12.30927 1.05118 10.93414 0.007851 0.007527 0.004274
6.73264 5.63226 4.91281 -0.000424 -0.005703 -0.006837
3.78943 9.66549 9.49400 -0.007039 -0.003330 0.004035
12.06791 5.03817 7.36755 -0.007930 0.009716 -0.015064
9.32102 10.57711 4.69052 -0.000320 0.004044 0.001292
3.80127 11.09598 6.72851 -0.003105 -0.000219 -0.001348
12.20643 4.86887 12.14510 0.010050 0.002015 0.009697
12.56056 8.98543 10.10750 0.012373 0.000484 0.007806
3.10190 6.24179 2.44552 -0.008412 -0.004711 0.005347
3.32346 10.49192 0.61125 -0.001876 -0.004655 -0.005137
12.28907 11.47633 12.67135 0.000845 -0.002823 -0.019591
7.78749 1.04655 10.19978 -0.004043 -0.001521 0.002955
4.82252 3.82663 7.99371 -0.001339 0.008957 -0.002669
9.78725 5.74293 13.30035 -0.000143 -0.004805 0.001054
6.51723 8.42136 11.41811 0.005578 0.005608 -0.005441
10.94145 2.76852 2.64163 -0.006664 0.000556 -0.011876
11.95962 11.28660 5.08252 -0.007377 -0.002872 -0.002504
1.51784 1.27298 4.57475 -0.000372 -0.008173 -0.013211
10.37219 13.31582 10.34396 0.008499 0.005843 -0.001798
2.27826 3.71717 11.02680 -0.004023 -0.008759 -0.013060
1.25911 1.01332 10.83881 -0.009688 0.015449 -0.010263
4.72286 4.43144 5.13120 -0.010908 -0.002573 0.003566
8.19864 7.44122 4.88984 -0.007854 -0.009442 -0.002308
2.04635 8.10168 9.16264 -0.003416 -0.000382 0.006325
5.96032 10.59526 9.40124 0.004119 0.005176 0.000010
6.20903 1.44258 3.16049 0.012696 -0.001550 0.017520
10.54445 5.66724 9.03883 0.007114 0.005915 0.001096
13.07236 4.90354 5.24171 -0.002349 -0.003549 0.008373
8.79447 10.88491 6.95907 -0.000558 0.002005 0.002767
10.25198 9.68345 2.74002 0.003475 0.000019 -0.004878
1.38091 9.91376 11.92295 0.000505 0.007645 -0.002573
1.04189 5.26724 0.46830 -0.001863 -0.012094 0.009614
5.23852 10.36348 2.41867 -0.007432 -0.004180 0.000155
5.39722 11.62213 4.55401 0.003186 -0.007061 -0.006138
2.22882 9.20939 6.20041 0.000207 0.000692 0.001810
2.08203 7.93848 4.06816 -0.012284 -0.003632 0.001589
6.51612 11.56506 6.71652 -0.003280 0.006920 0.001301
7.53832 0.08542 7.72541 -0.002666 -0.004887 0.005308
3.62807 1.72771 8.50716 -0.000542 0.004557 0.005895
2.60042 13.15271 7.50294 -0.005510 0.006286 0.002317
5.39925 6.19452 9.70633 0.000240 0.009756 -0.006092
8.96238 3.29916 11.87675 0.001723 -0.007409 0.006023
10.28769 7.69344 0.80122 -0.003016 0.002180 -0.003898
12.02900 9.43112 0.87282 -0.000372 -0.002467 0.002272
10.17591 11.48542 11.06831 0.006219 0.005057 -0.006428
8.43871 9.74011 10.96261 0.001456 0.003668 -0.013092
1.25181 11.84429 0.10083 0.000196 -0.004436 -0.002694
1.81428 12.53465 2.42077 0.005138 -0.002258 -0.007660
11.08132 13.06955 3.28220 0.011505 -0.001265 -0.008511
10.52065 12.28002 1.00941 -0.000624 -0.000617 0.001307
1.49741 1.83535 7.60551 -0.002675 -0.010384 -0.011685
10.94231 12.22451 7.74016 -0.002807 -0.001846 0.003242
9.84102 1.11639 11.96799 -0.008856 -0.006560 -0.004539
9.16165 1.89327 0.74034 0.001130 -0.000097 0.004233
13.28668 2.67991 1.67223 0.002286 -0.001413 -0.000739
0.52183 1.85436 12.88050 -0.008216 -0.006718 -0.007579
8.97873 4.06488 1.20459 0.003914 -0.000468 -0.006657
7.06425 5.24367 2.25064 -0.007939 0.006117 -0.004775
8.50825 4.14312 6.14937 -0.006306 0.003694 -0.008396
10.40779 2.90465 5.09331 0.002342 0.001249 -0.001738
7.28617 9.10101 7.23553 -0.006459 -0.005841 -0.000199
3.16249 6.15643 7.17852 -0.002314 0.006157 0.002021
1.14998 10.14436 9.29215 -0.007488 -0.001088 0.000420
13.45681 12.13833 9.97077 -0.010216 0.004292 -0.004402
3.61706 0.32777 11.54720 -0.008060 0.006575 -0.002543
4.78359 11.67931 11.04341 -0.005027 0.000737 0.004717
13.25393 3.36509 11.25014 -0.001363 -0.005938 -0.012344
11.53336 3.42430 9.45521 0.004139 0.002725 0.000969
1.20036 5.01107 6.92317 -0.003733 0.002018 -0.009796
2.93541 4.40640 8.58129 -0.010892 -0.001516 -0.009991
11.83875 7.28576 3.74384 -0.009511 0.001276 0.015814
9.75534 8.42760 8.24421 -0.003365 -0.001026 0.004322
7.80825 10.64421 2.46886 -0.002891 0.003313 0.005567
6.38137 12.53804 1.74948 0.002405 -0.001899 -0.004412
7.86593 1.43310 5.02242 -0.000361 0.005659 -0.002189
9.30379 13.00177 5.74883 -0.001626 0.006186 0.008815
4.00943 2.70657 3.05146 0.004528 0.000819 0.006766
2.83584 3.45016 0.97351 0.004149 0.004308 0.010823
5.91569 1.53834 12.06228 -0.005883 -0.000441 0.014795
7.07367 0.86326 0.63548 -0.002133 -0.002004 -0.001774
11.30939 6.63246 10.37562 0.006160 -0.004618 0.003393
3.79367 2.87323 12.21222 -0.003054 -0.004301 0.006926
-----------------------------------------------------------------------------------
total drift: -0.023077 -0.043331 0.028222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5188334579 eV
energy without entropy= -1428.5678333405 energy(sigma->0) = -1428.53516675
d Force = 0.6518668E-03[ 0.274E-03, 0.103E-02] d Energy = 0.6754705E-03-0.236E-04
d Force =-0.9244476E+00[-0.926E+00,-0.923E+00] d Ewald =-0.9244470E+00-0.598E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000675 1 .order -0.000652 -0.001030 -0.000274
(g-gl).g = 0.326E-02 g.g = 0.327E-02 gl.gl = 0.381E-02
g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho = 0.106E-03
gamma = 0.85512
trial = 0.30638
opt step = 0.41746 (harmonic = 0.41746) maximal distance =0.00129768
next E = -1428.518860 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3939290E-04 (-0.1349912E-02)
number of electron 692.0000038 magnetization
augmentation part 29.5100625 magnetization
free energy = -0.142851887295E+04 energy without entropy= -0.142856788400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2852035E-04 (-0.3579708E-04)
number of electron 692.0000038 magnetization
augmentation part 29.5100216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
0.9472
free energy = -0.142851890148E+04 energy without entropy= -0.142856794328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1916982E-05 (-0.9376090E-06)
number of electron 692.0000038 magnetization
augmentation part 29.5100216 magnetization
free energy = -0.142851889956E+04 energy without entropy= -0.142856794527E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1297 2 -55.2164 3 -55.2357 4 -57.1508 5 -55.0753
6 -55.2825 7 -55.2989 8 -55.1824 9 -57.2225 10 -57.2413
11 -55.3404 12 -54.4225 13 -54.2999 14 -55.8521 15 -54.3568
16 -54.4706 17 -55.6661 18 -54.2449 19 -54.3439 20 -55.3928
21 -54.3982 22 -54.2353 23 -57.4099 24 -55.5198 25 -55.5159
26 -57.4535 27 -55.4182 28 -55.5245 29 -55.4891 30 -55.3392
31 -57.3847 32 -57.4337 33 -55.3055 34 -54.1074 35 -54.0554
36 -55.4164 37 -53.8658 38 -54.1269 39 -55.5639 40 -54.1300
41 -54.2937 42 -55.2431 43 -54.2575 44 -54.1139 45 -57.2927
46 -55.3187 47 -55.4002 48 -57.2875 49 -55.2687 50 -55.4710
51 -55.2413 52 -55.1863 53 -56.9325 54 -57.4810 55 -55.3612
56 -54.1932 57 -54.2835 58 -55.6875 59 -54.1653 60 -54.2631
61 -55.9641 62 -54.3697 63 -54.5440 64 -55.3865 65 -54.6550
66 -54.4963 67 -57.2023 68 -55.3763 69 -55.3787 70 -57.2672
71 -55.2206 72 -55.3236 73 -55.3685 74 -55.2990 75 -57.3083
76 -57.1591 77 -55.2885 78 -54.1501 79 -54.2057 80 -55.7342
81 -54.1200 82 -54.1707 83 -56.4330 84 -55.0129 85 -55.0154
86 -56.0299 87 -55.1695 88 -54.6062 89 -57.8548 90 -55.5872
91 -55.5943 92 -57.7064 93 -55.4013 94 -55.4286 95 -55.4098
96 -55.3890 97 -57.3370 98 -57.2806 99 -55.4370 100 -54.5313
101 -54.4171 102 -55.8501 103 -54.3022 104 -54.5077 105 -55.4502
106 -53.7770 107 -53.8378 108 -53.6438 109 -53.9683 110 -54.0332
111 -70.2545 112 -70.5966 113 -70.8925 114 -70.8537 115 -70.6734
116 -70.5561 117 -70.5810 118 -70.6776 119 -71.1733 120 -70.7832
121 -77.2410 122 -75.8224 123 -75.7940 124 -75.9229 125 -75.9771
126 -76.8455 127 -76.0807 128 -76.1753 129 -76.1267 130 -76.1358
131 -77.2969 132 -76.0752 133 -75.9236 134 -75.5167 135 -75.7374
136 -77.1769 137 -75.8362 138 -76.0041 139 -75.9977 140 -75.8701
141 -77.1116 142 -76.6728 143 -76.4289 144 -76.0505 145 -75.9722
146 -37.9366 147 -38.0880 148 -37.6044 149 -37.6119 150 -37.7376
151 -37.7481 152 -37.4650 153 -37.4894 154 -37.7334 155 -37.6353
156 -38.3917 157 -38.2009 158 -37.2627 159 -37.3900 160 -36.9411
161 -37.2626 162 -37.3200 163 -37.4049 164 -37.5615 165 -37.4232
166 -38.2688 167 -38.1035 168 -37.2416 169 -37.7093 170 -37.3982
171 -37.4221 172 -37.6074 173 -37.7100 174 -38.0209 175 -37.8534
176 -38.1654 177 -38.2534 178 -37.2514 179 -37.6621 180 -37.3551
181 -37.1828 182 -37.8507 183 -38.0929 184 -38.1716 185 -37.7261
186 -38.3094 187 -38.3489 188 -37.6854 189 -37.7273 190 -37.5834
191 -37.7989 192 -36.8696 193 -37.0273 194 -37.3228 195 -37.5600
196 -39.8359 197 -36.8047
E-fermi : -0.3769 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9651 2.00000
2 -22.6583 2.00000
3 -22.6296 2.00000
4 -22.6285 2.00000
5 -22.6056 2.00000
6 -22.5539 2.00000
7 -22.5295 2.00000
8 -22.5171 2.00000
9 -22.4445 2.00000
10 -22.4242 2.00000
11 -22.3843 2.00000
12 -22.3713 2.00000
13 -22.3355 2.00000
14 -22.2625 2.00000
15 -22.2033 2.00000
16 -22.0836 2.00000
17 -22.0648 2.00000
18 -21.9646 2.00000
19 -21.9112 2.00000
20 -21.8705 2.00000
21 -21.8663 2.00000
22 -21.8439 2.00000
23 -21.7800 2.00000
24 -21.7181 2.00000
25 -21.4706 2.00000
26 -20.2531 2.00000
27 -19.9264 2.00000
28 -19.8628 2.00000
29 -19.8524 2.00000
30 -19.7600 2.00000
31 -19.7217 2.00000
32 -19.6994 2.00000
33 -19.6894 2.00000
34 -19.6407 2.00000
35 -19.3597 2.00000
36 -18.1393 2.00000
37 -18.0798 2.00000
38 -17.9563 2.00000
39 -17.9232 2.00000
40 -17.7229 2.00000
41 -17.2606 2.00000
42 -17.1181 2.00000
43 -17.0938 2.00000
44 -16.9561 2.00000
45 -16.8818 2.00000
46 -16.8257 2.00000
47 -16.7475 2.00000
48 -16.6716 2.00000
49 -16.5707 2.00000
50 -16.3802 2.00000
51 -16.0004 2.00000
52 -15.9338 2.00000
53 -15.8438 2.00000
54 -15.7335 2.00000
55 -15.5972 2.00000
56 -15.3429 2.00000
57 -15.2482 2.00000
58 -15.2292 2.00000
59 -15.0626 2.00000
60 -14.9817 2.00000
61 -14.9652 2.00000
62 -14.7612 2.00000
63 -14.7306 2.00000
64 -14.7017 2.00000
65 -14.4052 2.00000
66 -14.3123 2.00000
67 -14.2797 2.00000
68 -14.1961 2.00000
69 -14.1761 2.00000
70 -14.1537 2.00000
71 -14.0624 2.00000
72 -14.0178 2.00000
73 -13.9680 2.00000
74 -13.9509 2.00000
75 -13.9028 2.00000
76 -13.8427 2.00000
77 -13.6918 2.00000
78 -13.6217 2.00000
79 -13.4713 2.00000
80 -13.3634 2.00000
81 -13.0232 2.00000
82 -12.8975 2.00000
83 -12.8598 2.00000
84 -12.7621 2.00000
85 -12.6411 2.00000
86 -12.5489 2.00000
87 -12.5309 2.00000
88 -12.4853 2.00000
89 -12.4270 2.00000
90 -12.2671 2.00000
91 -12.1478 2.00000
92 -11.9799 2.00000
93 -11.9423 2.00000
94 -11.7152 2.00000
95 -11.6932 2.00000
96 -11.5991 2.00000
97 -11.4388 2.00000
98 -11.4282 2.00000
99 -11.3010 2.00000
100 -11.1851 2.00000
101 -11.1523 2.00000
102 -11.0501 2.00000
103 -11.0229 2.00000
104 -10.9769 2.00000
105 -10.9510 2.00000
106 -10.8801 2.00000
107 -10.8176 2.00000
108 -10.6689 2.00000
109 -10.6281 2.00000
110 -10.5490 2.00000
111 -10.5242 2.00000
112 -10.5088 2.00000
113 -10.3987 2.00000
114 -10.3554 2.00000
115 -10.3125 2.00000
116 -10.2491 2.00000
117 -10.2447 2.00000
118 -10.1790 2.00000
119 -10.1640 2.00000
120 -10.0786 2.00000
121 -10.0330 2.00000
122 -9.9855 2.00000
123 -9.9003 2.00000
124 -9.7790 2.00000
125 -9.6914 2.00000
126 -9.5507 2.00000
127 -9.4497 2.00000
128 -9.3966 2.00000
129 -9.3065 2.00000
130 -9.1957 2.00000
131 -9.1544 2.00000
132 -9.0963 2.00000
133 -9.0748 2.00000
134 -9.0225 2.00000
135 -8.9279 2.00000
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137 -8.7973 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3801.10815 68.49179 -2989.51957 -193.72166 2256.68918 1106.34710
Hartree 6004.82544 9644.40552 6508.88326 -316.03801 1149.57890 190.17931
E(xc) -2772.61322 -2774.51895 -2772.27246 0.99209 5.79795 4.93763
Local -10838.42167-18439.84129-12212.26959 536.45353 -3334.76550 -1216.08179
n-local -1260.13503 -1258.73965 -1258.10525 -8.00016 -0.08848 -4.99165
augment 137.04977 139.34316 140.81872 -0.37797 2.28082 0.23814
Kinetic 11610.18513 11704.73927 11663.97532 -18.06428 -80.62473 -77.76319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9186471 -15.8210766 -18.1904843 1.2435367 -1.1318571 2.8655656
in kB -13.0556605 -10.3699114 -11.9229377 0.8150751 -0.7418748 1.8782326
external PRESSURE = -11.7828365 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.654E+02 0.123E+02 -.855E+01 -.709E+02 -.125E+02 0.101E+02 0.557E+01 0.231E+00 -.156E+01 0.380E-04 -.452E-04 -.629E-04
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.339E+02 0.534E+02 -.402E+01 -.167E+01 -.384E+01 -.117E-03 0.748E-04 0.227E-04
-.710E+02 -.845E+01 -.317E+02 0.768E+02 0.822E+01 0.303E+02 -.576E+01 0.231E+00 0.134E+01 -.148E-03 0.324E-03 0.405E-03
0.115E+02 -.724E+01 0.422E+02 -.107E+02 0.754E+01 -.481E+02 -.760E+00 -.302E+00 0.589E+01 -.234E-03 0.165E-03 0.259E-03
0.485E+02 -.338E+02 0.472E+02 -.523E+02 0.367E+02 -.505E+02 0.385E+01 -.283E+01 0.331E+01 0.168E-04 -.139E-03 0.319E-05
-.192E+01 0.144E+02 -.594E+02 0.145E+01 -.142E+02 0.651E+02 0.465E+00 -.241E+00 -.568E+01 0.290E-04 -.216E-03 -.241E-03
-.376E+02 0.287E+02 -.385E+02 0.416E+02 -.313E+02 0.417E+02 -.399E+01 0.266E+01 -.319E+01 -.214E-03 -.284E-05 -.202E-03
-.402E+02 -.250E+02 -.970E+01 0.449E+02 0.286E+02 0.980E+01 -.473E+01 -.360E+01 -.960E-01 0.732E-05 0.305E-04 0.624E-04
0.554E+02 0.318E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.107E+00 0.181E-03 -.231E-03 -.294E-03
0.415E+02 0.308E+02 0.389E+02 -.447E+02 -.352E+02 -.414E+02 0.322E+01 0.445E+01 0.244E+01 -.135E-03 0.203E-04 -.170E-03
0.478E+02 0.296E+02 0.116E+02 -.537E+02 -.297E+02 -.125E+02 0.589E+01 0.337E-01 0.846E+00 -.173E-03 -.867E-04 0.121E-03
-.456E+02 -.331E+02 -.477E+02 0.484E+02 0.374E+02 0.505E+02 -.282E+01 -.426E+01 -.279E+01 0.357E-03 0.976E-04 0.169E-03
-.680E+02 -.693E+01 -.524E+02 0.737E+02 0.625E+01 0.539E+02 -.575E+01 0.674E+00 -.155E+01 0.352E-03 0.145E-03 -.104E-03
0.653E+01 -.259E+02 -.574E+02 -.824E+01 0.275E+02 0.625E+02 0.171E+01 -.165E+01 -.517E+01 0.290E-03 -.126E-03 0.155E-03
0.733E+02 0.117E+02 0.185E+00 -.790E+02 -.125E+02 0.939E+00 0.572E+01 0.817E+00 -.112E+01 -.420E-04 -.280E-04 -.135E-03
-.337E+02 -.269E+02 0.654E+02 0.352E+02 0.294E+02 -.706E+02 -.153E+01 -.248E+01 0.515E+01 0.647E-04 0.332E-04 -.180E-03
-.412E+02 -.185E+02 0.139E+02 0.469E+02 0.196E+02 -.149E+02 -.576E+01 -.110E+01 0.972E+00 0.458E-03 -.754E-04 0.304E-03
-.407E+02 0.217E+02 0.633E+02 0.430E+02 -.231E+02 -.685E+02 -.232E+01 0.135E+01 0.524E+01 0.104E-03 0.949E-04 -.374E-03
0.240E+02 -.180E+02 -.570E+02 -.264E+02 0.194E+02 0.622E+02 0.240E+01 -.139E+01 -.522E+01 -.846E-04 0.193E-03 0.333E-03
0.229E+02 0.497E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.571E-01 0.503E+01 0.300E+01 0.247E-03 0.115E-03 -.165E-03
0.381E+02 0.215E+02 0.614E+02 -.416E+02 -.221E+02 -.661E+02 0.352E+01 0.633E+00 0.463E+01 0.126E-03 0.117E-03 0.236E-03
-.162E+00 -.462E+02 -.371E+02 0.624E-01 0.512E+02 0.400E+02 0.998E-01 -.506E+01 -.295E+01 -.523E-04 -.134E-03 -.171E-03
-.279E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.516E+02 -.335E+01 -.496E+00 -.477E+01 0.568E-04 0.152E-04 -.317E-03
0.379E+02 -.161E+02 -.445E+02 -.400E+02 0.175E+02 0.499E+02 0.209E+01 -.137E+01 -.534E+01 0.139E-03 0.206E-03 0.115E-03
0.440E+02 -.294E+02 -.178E+02 -.489E+02 0.325E+02 0.182E+02 0.483E+01 -.309E+01 -.425E+00 0.868E-04 -.409E-05 -.313E-03
-.142E+02 0.261E+02 0.246E+02 0.164E+02 -.276E+02 -.297E+02 -.221E+01 0.151E+01 0.507E+01 -.203E-04 0.385E-03 -.930E-05
-.396E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.494E+01 0.292E+01 0.473E+00 0.617E-04 0.753E-04 0.356E-03
0.561E+02 0.244E+01 0.320E+02 -.617E+02 -.428E+01 -.363E+02 0.559E+01 0.183E+01 0.431E+01 -.102E-03 0.621E-03 0.305E-03
0.983E+01 -.183E+02 0.177E+02 -.127E+02 0.201E+02 -.225E+02 0.290E+01 -.182E+01 0.484E+01 0.171E-03 0.318E-03 0.151E-03
-----------------------------------------------------------------------------------------------
0.876E+01 0.497E+01 0.601E+02 -.244E-11 -.106E-11 0.174E-12 -.878E+01 -.501E+01 -.600E+02 -.228E-02 -.413E-02 -.475E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63309 5.99062 11.90167 -0.003098 -0.011229 0.005211
0.32828 6.68862 12.46806 0.002286 0.003064 0.006768
0.41522 7.96395 11.89125 0.003416 0.003375 0.003540
12.80623 8.08020 10.89244 0.000614 -0.013634 0.007026
1.33867 8.90621 12.32982 0.010114 -0.000294 0.013272
2.15184 8.49010 13.37817 0.006409 0.009449 0.005490
2.04424 7.20629 0.46622 0.000248 -0.006040 0.006781
1.13618 6.25454 0.01648 0.008294 0.001303 0.011330
2.89848 7.17336 1.68222 -0.006518 0.007608 0.000647
3.01555 9.31868 0.74974 -0.011011 0.001564 -0.006139
3.66660 9.06755 3.11617 0.000958 0.008323 -0.003793
4.60222 10.09153 3.25817 -0.020963 -0.015918 -0.001561
4.68855 10.80137 4.45744 0.002357 0.001680 -0.004058
3.83591 10.46759 5.50771 0.002940 0.008052 -0.000224
2.90631 9.42786 5.37455 0.015253 0.015139 -0.008705
2.82263 8.72917 4.18357 0.003780 0.011868 0.001493
4.48401 12.27024 7.02790 0.009351 0.000157 -0.009424
5.87245 12.37129 7.06148 -0.001586 0.007932 0.007682
6.45457 0.02962 7.63667 0.000118 0.001670 0.006128
5.64574 1.03879 8.16257 0.000528 -0.006729 -0.000898
4.25269 0.94527 8.08321 0.012671 -0.007182 -0.000253
3.67797 13.29449 7.51224 0.007925 -0.000176 0.003817
7.20495 2.06135 9.85934 -0.000147 -0.019305 0.002517
7.32510 3.43075 10.43143 -0.006062 0.008723 0.000777
6.36549 4.24553 9.82294 -0.005828 0.004535 -0.009431
5.67774 3.44970 8.78318 0.009900 -0.007704 0.004870
6.16176 5.57613 10.17678 -0.003622 -0.001581 -0.007621
7.03592 6.05879 11.14255 0.011267 -0.002114 0.003772
8.01510 5.25162 11.72727 0.004268 -0.004045 0.002073
8.18422 3.90728 11.41580 0.006834 -0.004692 0.005155
8.86884 6.10422 12.58235 -0.006145 0.001610 -0.001204
7.22984 7.45144 11.62853 -0.008810 0.015548 -0.006899
9.29266 8.56207 12.57823 0.003202 -0.000163 -0.002028
10.26362 8.50307 0.07983 0.001935 -0.007058 0.006698
11.25350 9.47665 0.10967 0.006977 -0.023908 0.023995
11.25799 10.53273 12.67461 -0.000525 0.007275 0.000875
10.22153 10.63678 11.74742 0.003821 0.000076 -0.008349
9.24151 9.65091 11.69344 -0.004603 0.003812 -0.016791
12.58422 11.97206 0.45568 0.007744 -0.001135 0.013138
0.45405 12.10278 0.79661 -0.023518 0.002372 0.001067
0.77230 12.50132 2.10075 0.010861 -0.001232 -0.004718
13.21369 12.80255 3.02724 0.000030 0.000112 -0.005444
11.87896 12.77732 2.59928 0.010283 -0.001308 -0.007002
11.56021 12.34866 1.32681 -0.008275 0.006715 0.013151
12.57001 12.31973 5.32277 0.012206 0.015425 -0.009565
12.62871 13.03241 6.60348 0.000252 -0.001835 -0.013028
0.21189 0.48161 6.50243 -0.002696 -0.002091 -0.000680
0.68890 0.53621 5.07659 0.006318 -0.001270 -0.001464
0.63453 1.17126 7.63599 0.000205 0.005086 0.004514
13.33955 0.96426 8.82064 0.010907 0.004906 -0.014003
12.17520 0.20068 8.79737 0.005681 0.011353 0.014347
11.80647 12.89036 7.70890 0.002789 0.006456 0.007939
11.48204 0.30722 10.09260 -0.008179 -0.004878 -0.004657
0.07210 1.49228 10.20037 -0.003291 -0.012012 -0.007582
11.95632 1.47272 12.24871 0.003749 -0.010282 -0.021850
10.60716 1.48752 12.64585 -0.016703 -0.003081 0.004193
10.20925 1.93139 0.44404 0.008692 0.003816 0.014188
11.18447 2.39404 1.32900 -0.004381 -0.004046 0.014829
12.52873 2.36131 0.95458 0.022854 -0.000849 -0.000440
12.93464 1.89174 13.16972 -0.003174 -0.003705 -0.001449
9.79481 3.38489 3.08678 0.008985 -0.001532 0.000868
8.84807 4.02784 2.28239 0.006102 -0.005372 0.000225
7.78205 4.70907 2.87413 0.000628 -0.003692 -0.013904
7.65466 4.75148 4.25987 -0.013350 0.009427 0.005338
8.59770 4.09337 5.06159 -0.008983 0.002318 0.007285
9.65738 3.40861 4.48209 0.008305 -0.008366 0.020340
5.42270 5.37946 5.42091 0.011019 0.015539 -0.002532
5.15064 6.52004 6.36811 -0.010554 -0.003118 -0.004576
6.26135 7.37267 6.35859 -0.009223 -0.010670 -0.005386
7.20260 6.88372 5.33034 0.012583 0.007510 -0.012677
6.41165 8.45056 7.22657 -0.006748 0.006668 0.003826
5.34278 8.65750 8.08598 0.003731 0.002257 0.002277
4.18698 7.87510 8.04491 0.008996 0.008159 0.003800
4.05836 6.77308 7.19720 -0.006117 -0.000210 0.002319
3.18626 8.50040 8.95371 -0.006873 0.006867 0.013086
5.14719 9.75629 9.06073 -0.025068 -0.009873 0.004408
3.08612 10.79023 10.02612 -0.013718 0.000318 0.001942
1.72354 10.94536 9.75086 -0.003283 -0.008758 -0.005063
1.05470 12.11483 10.09993 -0.010757 0.002697 -0.005058
1.75832 13.19431 10.64055 -0.001166 0.004505 -0.001600
3.08694 12.99722 11.03153 0.009102 -0.001187 0.001285
3.74398 11.79929 10.75044 0.003668 -0.003923 0.002168
1.51509 3.64645 10.05658 0.008218 0.005273 -0.023803
0.11528 3.06716 10.20578 0.019858 0.000461 0.012259
12.59013 3.59378 9.25206 -0.023002 0.004395 -0.012933
12.98691 4.30899 8.17357 0.026768 -0.005093 0.000634
0.92620 4.53404 7.86415 0.004910 -0.008553 0.012931
1.88219 4.19133 8.75821 -0.013463 -0.002979 -0.007602
11.09763 5.87306 7.95949 -0.001093 0.003982 0.011931
10.88835 6.99778 7.04202 0.001614 0.011617 0.001973
11.53276 6.71115 5.82964 -0.001402 0.005767 -0.008559
12.32223 5.46694 6.01928 -0.009585 0.017682 0.003276
11.40558 7.53588 4.71349 -0.001838 0.002289 0.006935
10.64639 8.68273 4.92771 0.004075 -0.009917 -0.007817
10.12489 9.01661 6.17968 0.007841 -0.007895 -0.006218
10.20463 8.18109 7.28188 0.000183 -0.001297 -0.004962
9.34836 10.26539 6.05404 -0.003410 -0.000201 -0.001438
10.11132 9.66561 3.94779 0.001667 -0.007333 0.039164
8.62542 11.69470 4.16785 0.001660 -0.010012 0.004179
7.83059 11.58246 3.02292 -0.005638 -0.003990 -0.005719
7.03672 12.65404 2.61153 -0.006988 -0.015307 -0.019847
7.03839 0.37164 3.35591 0.002523 0.003961 -0.003483
7.87843 0.49712 4.46802 -0.000083 0.006877 0.004718
8.67192 12.90689 4.86803 0.001871 0.013965 0.015913
5.58684 1.72905 1.95783 -0.005818 0.001250 -0.012101
4.39786 2.45753 2.06316 0.018202 -0.010218 -0.008614
3.75564 2.86798 0.89738 0.006316 -0.003731 0.009591
4.31354 2.54796 13.11205 -0.007477 -0.000332 -0.009893
5.49792 1.81593 13.03056 -0.003581 -0.004699 0.002867
6.13680 1.41333 0.71314 0.001428 -0.004523 0.004033
12.09453 6.88347 10.98539 0.001229 -0.000278 -0.002536
3.39943 8.49177 1.84168 -0.006280 0.010149 0.000724
6.20840 2.14837 8.85092 0.006694 0.007117 0.009304
8.43184 7.44189 12.38182 0.013770 0.013850 0.002563
13.39825 13.01822 4.42489 -0.001499 -0.002471 0.001958
12.30936 1.05116 10.93404 0.004521 0.007748 0.009567
6.73254 5.63227 4.91272 0.000442 -0.004944 -0.006517
3.78936 9.66545 9.49416 -0.004562 -0.005964 0.002089
12.06801 5.03828 7.36750 -0.010450 0.010925 -0.011809
9.32103 10.57707 4.69052 -0.001155 0.004558 0.003395
3.80133 11.09601 6.72838 -0.003093 0.000468 -0.000740
12.20651 4.86883 12.14524 0.012404 0.005283 0.010082
12.56082 8.98542 10.10767 0.012276 0.002349 0.006182
3.10169 6.24179 2.44541 -0.007866 -0.007394 0.009570
3.32336 10.49193 0.61106 -0.001249 -0.004094 -0.004812
12.28911 11.47639 12.67143 -0.002203 -0.006500 -0.022159
7.78754 1.04624 10.19989 -0.010968 0.008887 -0.000141
4.82253 3.82687 7.99372 -0.002113 0.009843 -0.003772
9.78723 5.74273 13.30038 0.000437 -0.004965 0.001683
6.51720 8.42171 11.41799 0.014812 -0.005259 -0.003586
10.94154 2.76846 2.64169 -0.006845 0.000661 -0.011557
11.95964 11.28676 5.08262 -0.012576 -0.010453 -0.004590
1.51788 1.27284 4.57442 -0.000632 -0.009106 -0.012960
10.37208 13.31594 10.34421 0.017042 0.009260 -0.004020
2.27821 3.71702 11.02657 0.003176 -0.009519 -0.004567
1.25918 1.01349 10.83869 -0.010037 0.014675 -0.011201
4.72286 4.43159 5.13127 -0.017076 -0.009947 0.001557
8.19876 7.44108 4.88964 -0.016600 -0.014110 0.001357
2.04617 8.10179 9.16285 0.000534 0.000021 0.005640
5.96021 10.59519 9.40119 0.011221 0.012398 0.002654
6.20905 1.44267 3.16038 0.016586 -0.005140 0.020113
10.54461 5.66736 9.03874 0.007567 0.006733 0.001486
13.07217 4.90363 5.24194 0.006654 -0.010525 -0.000931
8.79450 10.88490 6.95896 -0.000332 0.001631 0.003987
10.25202 9.68341 2.74036 0.006810 -0.000401 -0.024971
1.38098 9.91386 11.92299 -0.000165 0.005663 -0.002492
1.04180 5.26710 0.46834 -0.000775 -0.009048 0.009192
5.23849 10.36344 2.41859 -0.006472 -0.003409 -0.001267
5.39719 11.62188 4.55381 0.006028 -0.003151 -0.004689
2.22887 9.20942 6.20038 -0.002227 0.000343 0.005331
2.08201 7.93864 4.06832 -0.014317 -0.005603 0.000704
6.51614 11.56511 6.71652 -0.002236 0.005635 0.000734
7.53830 0.08529 7.72547 -0.001229 -0.004228 0.005777
3.62807 1.72774 8.50723 -0.000827 0.005161 0.006337
2.60049 13.15289 7.50301 -0.006783 0.005381 0.002002
5.39934 6.19478 9.70638 0.000908 0.007417 -0.006661
8.96233 3.29893 11.87673 0.000169 -0.004382 0.005836
10.28756 7.69335 0.80120 -0.002478 0.003642 -0.004775
12.02892 9.43106 0.87280 -0.000248 -0.002143 0.002098
10.17609 11.48552 11.06824 0.005914 0.003729 -0.005548
8.43889 9.74015 10.96255 0.001200 0.003534 -0.013232
1.25189 11.84419 0.10067 0.000068 -0.003978 -0.001687
1.81426 12.53457 2.42047 0.005718 -0.001802 -0.005697
11.08137 13.06958 3.28227 0.010177 -0.000693 -0.007660
10.52067 12.28010 1.00961 -0.000176 -0.001131 0.000333
1.49748 1.83524 7.60512 -0.002837 -0.010182 -0.009443
10.94232 12.22466 7.74044 -0.004374 -0.004867 0.000691
9.84095 1.11635 11.96806 -0.006280 -0.005477 -0.002540
9.16156 1.89333 0.74056 0.003189 -0.000544 0.002642
13.28665 2.67984 1.67211 0.001214 -0.001697 -0.001220
0.52191 1.85421 12.88018 -0.011418 -0.006098 -0.004988
8.97892 4.06479 1.20444 0.002364 -0.000010 -0.002033
7.06421 5.24370 2.25068 -0.006134 0.004806 -0.003580
8.50800 4.14328 6.14945 -0.005005 0.002791 -0.010583
10.40782 2.90468 5.09324 0.000201 0.002641 -0.002522
7.28617 9.10083 7.23538 -0.005761 -0.003640 0.001380
3.16238 6.15665 7.17869 -0.003137 0.003634 0.000573
1.14994 10.14431 9.29214 -0.007058 -0.000260 0.001064
13.45663 12.13846 9.97072 -0.006465 0.003413 -0.004153
3.61694 0.32788 11.54717 -0.008340 0.005445 -0.003119
4.78349 11.67924 11.04342 -0.005870 0.001261 0.004956
13.25383 3.36494 11.25007 -0.000012 -0.005598 -0.016103
11.53332 3.42423 9.45538 0.007288 0.003519 0.000026
1.20046 5.01109 6.92304 -0.004107 0.002595 -0.010794
2.93540 4.40644 8.58104 -0.009532 -0.001455 -0.010109
11.83871 7.28569 3.74389 -0.009430 0.001586 0.015187
9.75531 8.42765 8.24414 -0.003025 -0.002112 0.004774
7.80823 10.64413 2.46892 -0.003064 0.003895 0.005621
6.38147 12.53796 1.74947 0.003007 -0.001172 -0.003420
7.86588 1.43330 5.02240 -0.000042 0.003132 -0.003328
9.30366 13.00187 5.74881 -0.001434 0.005593 0.009056
4.00942 2.70663 3.05154 0.004523 0.000756 0.008160
2.83600 3.45018 0.97380 0.002659 0.005095 0.009602
5.91574 1.53826 12.06237 -0.005466 -0.000949 0.012021
7.07368 0.86322 0.63529 -0.001458 -0.002479 -0.000756
11.30957 6.63241 10.37576 0.005259 -0.005889 0.002887
3.79367 2.87311 12.21234 -0.002282 -0.004666 0.008565
-----------------------------------------------------------------------------------
total drift: -0.025477 -0.044288 0.029125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5188995580 eV
energy without entropy= -1428.5679452652 energy(sigma->0) = -1428.53524813
d Force = 0.6024705E-04[ 0.211E-04, 0.993E-04] d Energy = 0.6610013E-04-0.585E-05
d Force =-0.3357648E+00[-0.336E+00,-0.336E+00] d Ewald =-0.3357644E+00-0.421E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3158936E-03 (-0.5500381E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5098936 magnetization
free energy = -0.142851921737E+04 energy without entropy= -0.142856817590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1069295E-03 (-0.1372628E-03)
number of electron 692.0000037 magnetization
augmentation part 29.5097138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
free energy = -0.142851932430E+04 energy without entropy= -0.142856821613E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8665469E-05 (-0.4129412E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5097138 magnetization
free energy = -0.142851931563E+04 energy without entropy= -0.142856823361E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.2823 7 -55.2988 8 -55.1827 9 -57.2222 10 -57.2415
11 -55.3409 12 -54.4226 13 -54.2998 14 -55.8524 15 -54.3570
16 -54.4710 17 -55.6662 18 -54.2448 19 -54.3439 20 -55.3929
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41 -54.2941 42 -55.2435 43 -54.2573 44 -54.1143 45 -57.2912
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51 -55.2417 52 -55.1863 53 -56.9340 54 -57.4806 55 -55.3610
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126 -76.8438 127 -76.0833 128 -76.1740 129 -76.1259 130 -76.1384
131 -77.3003 132 -76.0717 133 -75.9257 134 -75.5196 135 -75.7375
136 -77.1769 137 -75.8333 138 -76.0070 139 -75.9982 140 -75.8681
141 -77.1102 142 -76.6735 143 -76.4261 144 -76.0496 145 -75.9677
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151 -37.7455 152 -37.4647 153 -37.4903 154 -37.7307 155 -37.6335
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166 -38.2704 167 -38.1027 168 -37.2405 169 -37.7079 170 -37.3997
171 -37.4212 172 -37.6050 173 -37.7085 174 -38.0228 175 -37.8557
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186 -38.3105 187 -38.3475 188 -37.6871 189 -37.7299 190 -37.5836
191 -37.8001 192 -36.8670 193 -37.0265 194 -37.3254 195 -37.5613
196 -39.8367 197 -36.8066
E-fermi : -0.3762 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.031 -0.316 -0.105 -0.004 -0.070
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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 900.29908 900.29908 900.29908
Ewald -3801.16232 68.20317 -2988.99971 -193.75038 2255.14922 1105.72771
Hartree 6004.44828 9644.29160 6509.49569 -315.87172 1148.81672 190.25711
E(xc) -2772.61263 -2774.51833 -2772.27167 0.99070 5.79430 4.93332
Local -10837.88705-18439.47909-12213.48610 536.25163 -3332.59429 -1215.72740
n-local -1260.13812 -1258.73574 -1258.10244 -8.00627 -0.08606 -4.99671
augment 137.04676 139.34097 140.82068 -0.37498 2.28466 0.24455
Kinetic 11610.15302 11704.71182 11664.02890 -17.93530 -80.48618 -77.48232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8529614 -15.8865259 -18.2155785 1.3036906 -1.1216328 2.9562742
in kB -13.0126069 -10.4128100 -11.9393856 0.8545029 -0.7351733 1.9376874
external PRESSURE = -11.7882675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.489E+02 -.133E+02 -.768E+02 0.524E+02 0.144E+02 0.790E+02 -.355E+01 -.114E+01 -.227E+01 -.171E-02 0.547E-03 -.281E-02
-.556E+02 0.705E+02 -.963E+02 0.561E+02 -.712E+02 0.969E+02 -.521E+00 0.656E+00 -.578E+00 0.890E-03 -.503E-03 -.240E-02
-.515E+02 -.251E+02 -.194E+02 0.521E+02 0.262E+02 0.192E+02 -.603E+00 -.105E+01 0.214E+00 0.666E-03 0.369E-03 -.248E-02
-.292E+02 -.307E+01 -.359E+01 0.327E+02 0.392E+01 0.624E+01 -.356E+01 -.859E+00 -.264E+01 -.329E-02 -.105E-02 -.218E-02
-.543E+02 -.756E+02 -.589E+01 0.545E+02 0.790E+02 0.423E+01 -.161E+00 -.338E+01 0.167E+01 0.254E-03 0.576E-03 -.288E-02
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-----------------------------------------------------------------------------------------------
0.883E+01 0.498E+01 0.601E+02 0.767E-12 0.274E-12 0.226E-11 -.886E+01 -.504E+01 -.601E+02 0.333E-03 0.119E-01 0.327E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63329 5.99049 11.90199 -0.000373 -0.002992 0.003463
0.32832 6.68856 12.46838 0.008579 0.006798 0.010221
0.41530 7.96393 11.89154 0.005071 -0.000348 0.006669
12.80649 8.08000 10.89274 -0.000341 -0.008242 0.003255
1.33881 8.90626 12.33004 0.008087 0.007411 0.007507
2.15198 8.49033 13.37832 -0.001346 -0.003764 0.002462
2.04429 7.20635 0.46648 -0.000943 -0.001167 0.002436
1.13636 6.25453 0.01687 0.001109 -0.006553 0.009293
2.89822 7.17359 1.68235 -0.003178 -0.000782 0.006829
3.01535 9.31870 0.74970 -0.007091 0.006719 -0.004900
3.66644 9.06776 3.11614 -0.007461 0.001269 -0.006475
4.60188 10.09140 3.25797 -0.008273 -0.003299 0.000445
4.68852 10.80130 4.45726 0.000018 -0.003505 -0.008630
3.83599 10.46770 5.50752 0.005752 0.013390 0.003926
2.90648 9.42819 5.37453 0.004212 0.005543 -0.005366
2.82257 8.72953 4.18365 -0.003598 0.002587 -0.000621
4.48422 12.27029 7.02778 -0.000294 0.000987 -0.006727
5.87250 12.37140 7.06162 0.001564 0.004650 0.005008
6.45460 0.02963 7.63690 0.000946 -0.000249 0.005162
5.64580 1.03870 8.16271 0.006011 0.002022 0.002964
4.25294 0.94527 8.08335 0.001192 -0.002649 0.001726
3.67818 13.29453 7.51236 0.002688 -0.001514 0.002256
7.20505 2.06095 9.85953 -0.006965 0.002287 0.001174
7.32511 3.43072 10.43145 -0.000816 0.008112 0.006421
6.36550 4.24553 9.82278 -0.001795 0.002077 -0.006274
5.67780 3.44972 8.78318 0.001605 -0.001508 -0.001940
6.16175 5.57608 10.17648 0.002997 0.008591 0.002468
7.03603 6.05889 11.14251 0.003581 -0.004812 -0.004731
8.01518 5.25168 11.72730 0.002069 -0.001678 0.001711
8.18433 3.90731 11.41600 0.000493 -0.010199 -0.002887
8.86886 6.10416 12.58236 -0.002467 0.005285 0.002020
7.22969 7.45180 11.62827 0.006096 0.004568 0.000280
9.29274 8.56206 12.57814 0.005996 0.006925 -0.005096
10.26362 8.50294 0.07991 -0.001188 -0.004778 0.002053
11.25354 9.47625 0.10997 0.001449 -0.004295 0.003607
11.25796 10.53269 12.67463 0.002301 -0.001360 0.006491
10.22167 10.63684 11.74717 0.007630 0.001378 -0.005126
9.24165 9.65104 11.69314 -0.002882 -0.004395 -0.009105
12.58432 11.97199 0.45586 -0.006298 -0.002865 0.002436
0.45390 12.10275 0.79650 -0.005823 -0.000346 -0.003094
0.77236 12.50127 2.10060 0.005349 0.000038 -0.005275
13.21367 12.80260 3.02702 0.010878 -0.000912 -0.000515
11.87912 12.77741 2.59929 0.004626 -0.000965 -0.006953
11.56022 12.34873 1.32705 -0.005432 0.002253 0.002702
12.57015 12.32008 5.32247 -0.002782 -0.005651 -0.006494
12.62880 13.03253 6.60327 -0.001057 -0.003150 -0.010801
0.21203 0.48157 6.50231 -0.001402 0.001725 0.002998
0.68908 0.53621 5.07646 0.002508 -0.004764 -0.004412
0.63462 1.17120 7.63607 0.000411 0.001940 -0.010821
13.33963 0.96437 8.82039 0.003680 0.002152 0.000758
12.17531 0.20072 8.79746 0.002792 0.004276 -0.000506
11.80666 12.89025 7.70880 0.001702 0.012230 0.015806
11.48200 0.30716 10.09256 0.005354 0.003730 -0.003389
0.07193 1.49212 10.20029 0.005196 0.001457 -0.011521
11.95637 1.47245 12.24837 -0.006217 -0.001952 -0.000298
10.60694 1.48746 12.64609 -0.005550 -0.006204 -0.006392
10.20928 1.93140 0.44434 0.002160 0.001364 0.011867
11.18445 2.39397 1.32931 0.007822 -0.006573 0.000163
12.52890 2.36118 0.95443 0.009975 -0.001648 0.002965
12.93466 1.89154 13.16966 -0.003812 -0.005835 -0.009406
9.79507 3.38474 3.08679 -0.004207 0.004993 0.009690
8.84816 4.02770 2.28236 0.009884 -0.006202 -0.005497
7.78210 4.70895 2.87398 -0.005048 0.000106 -0.008665
7.65438 4.75155 4.25991 -0.003138 -0.000776 -0.004443
8.59747 4.09339 5.06176 -0.007511 0.002152 -0.003067
9.65734 3.40858 4.48236 0.003927 -0.003917 0.005696
5.42279 5.37972 5.42087 -0.006092 -0.004359 -0.007894
5.15048 6.52017 6.36811 -0.005219 -0.007295 -0.011258
6.26115 7.37267 6.35850 -0.002670 -0.000054 -0.000498
7.20266 6.88379 5.33006 -0.007715 -0.001881 -0.001614
6.41143 8.45070 7.22678 -0.004208 -0.007921 -0.010773
5.34265 8.65742 8.08603 -0.000731 0.009111 0.010930
4.18694 7.87508 8.04502 0.000727 0.002082 0.002764
4.05825 6.77302 7.19716 -0.005226 0.010242 0.010032
3.18606 8.50038 8.95406 -0.005918 0.001365 0.008280
5.14684 9.75616 9.06089 -0.005361 0.005158 0.008059
3.08583 10.79022 10.02623 -0.007566 -0.002399 0.002197
1.72337 10.94523 9.75081 -0.009637 -0.000153 -0.003093
1.05442 12.11486 10.09974 -0.005105 0.006741 -0.002061
1.75825 13.19450 10.64040 -0.004637 0.000837 -0.002957
3.08693 12.99726 11.03152 0.002464 -0.000289 -0.000984
3.74383 11.79921 10.75053 -0.000155 -0.000730 0.001623
1.51531 3.64647 10.05611 -0.004657 -0.000231 -0.022632
0.11550 3.06719 10.20555 0.008033 -0.000680 0.005354
12.58982 3.59380 9.25193 0.000475 0.008695 -0.016693
12.98723 4.30907 8.17346 0.004117 -0.005530 0.001677
0.92628 4.53402 7.86410 -0.001578 0.000593 -0.008203
1.88206 4.19133 8.75781 0.003677 -0.004247 0.000368
11.09782 5.87333 7.95948 0.000802 0.005764 0.005569
10.88845 6.99796 7.04198 0.004579 0.004447 0.002225
11.53283 6.71129 5.82959 -0.003962 0.006246 -0.001177
12.32209 5.46727 6.01955 -0.002797 0.010996 -0.006859
11.40552 7.53591 4.71364 0.001607 -0.002650 0.002006
10.64641 8.68251 4.92776 -0.000958 -0.002363 -0.001089
10.12495 9.01633 6.17972 0.004021 -0.000179 -0.008916
10.20468 8.18091 7.28181 -0.006000 0.006757 0.004802
9.34843 10.26517 6.05402 -0.007967 0.006432 0.004848
10.11138 9.66540 3.94843 0.002540 0.001510 -0.009270
8.62531 11.69461 4.16798 -0.001226 0.001138 0.002715
7.83046 11.58234 3.02284 0.001417 -0.001590 0.005380
7.03674 12.65381 2.61129 -0.003324 -0.000878 -0.006507
7.03848 0.37172 3.35579 0.005434 -0.005034 -0.002739
7.87841 0.49738 4.46810 -0.001995 0.002568 -0.000860
8.67176 12.90715 4.86826 0.000970 0.001056 0.006799
5.58680 1.72900 1.95766 0.007344 -0.005523 0.001137
4.39815 2.45736 2.06326 0.006841 -0.003249 0.000578
3.75582 2.86787 0.89768 0.004446 -0.002441 0.001034
4.31352 2.54780 13.11215 -0.005341 -0.001701 -0.000721
5.49789 1.81572 13.03056 -0.007515 -0.002272 0.012774
6.13687 1.41313 0.71319 -0.003172 -0.001393 -0.002275
12.09482 6.88324 10.98558 0.003467 0.004211 -0.002362
3.39908 8.49212 1.84169 -0.004408 0.000488 0.007578
6.20839 2.14850 8.85113 0.004504 -0.005523 0.002523
8.43210 7.44199 12.38181 0.002205 0.009760 -0.003249
13.39812 13.01816 4.42476 0.005156 0.003307 -0.000964
12.30958 1.05126 10.93403 -0.005051 -0.001045 0.000612
6.73239 5.63221 4.91248 -0.003954 0.003127 -0.001181
3.78917 9.66528 9.49443 -0.003339 -0.000397 0.003293
12.06800 5.03863 7.36724 -0.002251 0.001383 0.003555
9.32104 10.57708 4.69058 0.002537 -0.003249 0.008385
3.80139 11.09605 6.72818 -0.000186 0.004704 0.001646
12.20685 4.86885 12.14562 0.007522 -0.005374 0.011701
12.56142 8.98545 10.10801 0.009306 -0.001944 0.006575
3.10123 6.24167 2.44540 -0.006636 0.003474 0.006149
3.32319 10.49187 0.61069 0.000852 0.000797 -0.003524
12.28914 11.47637 12.67118 -0.003769 -0.006152 -0.009256
7.78743 1.04591 10.20005 -0.009079 0.004000 0.000655
4.82252 3.82740 7.99369 0.008221 0.000669 0.004207
9.78719 5.74235 13.30043 -0.003022 -0.001442 -0.000973
6.51739 8.42215 11.41776 0.012696 -0.004601 -0.004128
10.94157 2.76839 2.64160 -0.004009 0.001889 -0.002571
11.95947 11.28684 5.08270 -0.004618 0.002252 -0.003400
1.51794 1.27248 4.57370 0.001108 -0.006803 -0.009123
10.37218 13.31628 10.34452 0.007728 0.003672 -0.004898
2.27818 3.71664 11.02613 0.013590 -0.006968 0.002156
1.25913 1.01399 10.83833 -0.002213 0.000131 -0.009374
4.72259 4.43166 5.13140 -0.004861 0.004909 0.005277
8.19869 7.44064 4.88935 -0.001033 -0.002450 -0.004052
2.04590 8.10196 9.16326 0.004402 -0.001068 0.003909
5.96021 10.59529 9.40115 -0.005315 -0.002225 -0.002262
6.20933 1.44274 3.16053 0.010195 -0.001625 0.009801
10.54498 5.66763 9.03863 0.002822 0.005179 0.010945
13.07198 4.90360 5.24229 0.007559 -0.009016 -0.003784
8.79454 10.88492 6.95885 0.002145 -0.002521 0.003079
10.25220 9.68335 2.74048 0.004205 -0.002928 0.005286
1.38108 9.91412 11.92301 -0.000748 -0.002413 0.000699
1.04165 5.26673 0.46855 0.001916 0.000234 0.007008
5.23835 10.36333 2.41844 -0.008625 -0.004495 0.000090
5.39725 11.62143 4.55341 0.011221 0.003370 -0.003636
2.22893 9.20946 6.20041 0.001708 0.002778 0.002122
2.08175 7.93879 4.06858 -0.008639 0.000628 0.001183
6.51615 11.56527 6.71653 -0.000947 0.004904 0.000749
7.53825 0.08501 7.72564 0.001749 -0.002938 0.006491
3.62806 1.72786 8.50743 0.004653 -0.000662 0.003273
2.60050 13.15326 7.50315 -0.001458 0.004431 0.001665
5.39949 6.19529 9.70634 0.002385 0.003096 -0.007009
8.96226 3.29852 11.87679 -0.000772 -0.001154 0.006173
10.28733 7.69326 0.80110 -0.002530 -0.000870 -0.000908
12.02881 9.43093 0.87280 0.006801 -0.003600 0.010060
10.17647 11.48574 11.06804 0.005699 0.000889 -0.003876
8.43918 9.74025 10.96225 -0.001491 0.003308 -0.015413
1.25201 11.84396 0.10039 -0.008777 -0.001161 0.005072
1.81431 12.53443 2.41991 0.008757 -0.001325 -0.002889
11.08162 13.06963 3.28224 0.008170 0.000271 -0.005350
10.52070 12.28019 1.00992 -0.001243 -0.001374 -0.000305
1.49754 1.83491 7.60438 0.001308 -0.006152 -0.005042
10.94225 12.22482 7.74089 -0.002200 -0.005419 -0.002445
9.84075 1.11620 11.96812 -0.004769 -0.003460 0.001965
9.16147 1.89342 0.74096 0.007376 -0.000730 0.001326
13.28662 2.67971 1.67189 0.006412 -0.000225 0.001950
0.52186 1.85388 12.87960 -0.012262 -0.005061 -0.001785
8.97924 4.06465 1.20418 0.000696 0.000168 0.006162
7.06404 5.24382 2.25068 -0.001659 0.001337 -0.002632
8.50753 4.14357 6.14940 -0.004273 0.001941 -0.004504
10.40786 2.90477 5.09309 0.004049 -0.000270 0.004023
7.28608 9.10051 7.23516 -0.002559 0.001718 0.003825
3.16216 6.15704 7.17895 -0.006635 -0.001319 -0.001152
1.14975 10.14424 9.29215 -0.007697 -0.001853 0.000332
13.45625 12.13872 9.97059 -0.002776 0.001973 -0.004128
3.61662 0.32815 11.54707 -0.005905 0.004990 -0.002328
4.78324 11.67914 11.04351 -0.002559 0.000221 0.005728
13.25368 3.36462 11.24971 0.002100 -0.002969 -0.012788
11.53336 3.42418 9.45563 -0.000682 0.003670 -0.000917
1.20055 5.01115 6.92266 -0.006754 -0.001865 -0.001929
2.93523 4.40649 8.58051 -0.009163 -0.001836 -0.009927
11.83849 7.28560 3.74420 -0.006946 0.000882 0.009466
9.75521 8.42771 8.24411 -0.000742 -0.004186 0.000954
7.80816 10.64407 2.46909 -0.002924 -0.001262 0.002322
6.38167 12.53780 1.74940 -0.001785 -0.001923 -0.009852
7.86580 1.43366 5.02231 -0.000129 0.002544 -0.003546
9.30343 13.00212 5.74891 0.001191 0.005505 0.012773
4.00948 2.70675 3.05180 0.009703 -0.002364 0.000629
2.83629 3.45030 0.97441 0.003705 0.004012 0.008480
5.91573 1.53813 12.06270 -0.002790 -0.003229 0.003130
7.07367 0.86311 0.63498 0.000746 -0.003946 0.001271
11.30994 6.63224 10.37602 0.001843 -0.006894 0.000286
3.79365 2.87286 12.21266 -0.005415 -0.002407 0.003350
-----------------------------------------------------------------------------------
total drift: -0.028452 -0.042746 0.027533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5193156327 eV
energy without entropy= -1428.5682336092 energy(sigma->0) = -1428.53562162
d Force = 0.4195439E-03[ 0.209E-03, 0.630E-03] d Energy = 0.4160747E-03 0.347E-05
d Force =-0.1770534E+00[-0.178E+00,-0.176E+00] d Ewald =-0.1770535E+00 0.121E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000416 1 .order -0.000420 -0.000630 -0.000209
(g-gl).g = 0.170E-02 g.g = 0.182E-02 gl.gl = 0.327E-02
g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho = 0.190E-03
gamma = 0.51916
trial = 0.32860
opt step = 0.49221 (harmonic = 0.49221) maximal distance =0.00095860
next E = -1428.519371 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1629020E-04 (-0.1334530E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5097440 magnetization
free energy = -0.142851934059E+04 energy without entropy= -0.142856814783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2134202E-04 (-0.3040538E-04)
number of electron 692.0000037 magnetization
augmentation part 29.5096696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
1.0057
free energy = -0.142851936193E+04 energy without entropy= -0.142856814903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1874825E-05 (-0.9752438E-06)
number of electron 692.0000037 magnetization
augmentation part 29.5096696 magnetization
free energy = -0.142851936006E+04 energy without entropy= -0.142856813185E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1296 2 -55.2159 3 -55.2352 4 -57.1500 5 -55.0756
6 -55.2820 7 -55.2986 8 -55.1827 9 -57.2221 10 -57.2411
11 -55.3409 12 -54.4225 13 -54.2997 14 -55.8524 15 -54.3572
16 -54.4713 17 -55.6665 18 -54.2450 19 -54.3440 20 -55.3931
21 -54.3985 22 -54.2359 23 -57.4120 24 -55.5199 25 -55.5158
26 -57.4532 27 -55.4187 28 -55.5251 29 -55.4896 30 -55.3395
31 -57.3837 32 -57.4354 33 -55.3046 34 -54.1063 35 -54.0546
36 -55.4155 37 -53.8655 38 -54.1267 39 -55.5628 40 -54.1302
41 -54.2939 42 -55.2433 43 -54.2567 44 -54.1141 45 -57.2906
46 -55.3189 47 -55.4010 48 -57.2893 49 -55.2690 50 -55.4714
51 -55.2421 52 -55.1868 53 -56.9346 54 -57.4804 55 -55.3610
56 -54.1935 57 -54.2831 58 -55.6883 59 -54.1648 60 -54.2623
61 -55.9655 62 -54.3700 63 -54.5443 64 -55.3863 65 -54.6549
66 -54.4965 67 -57.2009 68 -55.3767 69 -55.3791 70 -57.2693
71 -55.2208 72 -55.3239 73 -55.3689 74 -55.2993 75 -57.3097
76 -57.1592 77 -55.2906 78 -54.1517 79 -54.2076 80 -55.7356
81 -54.1217 82 -54.1722 83 -56.4325 84 -55.0108 85 -55.0160
86 -56.0302 87 -55.1697 88 -54.6057 89 -57.8544 90 -55.5864
91 -55.5934 92 -57.7038 93 -55.4006 94 -55.4287 95 -55.4098
96 -55.3883 97 -57.3361 98 -57.2779 99 -55.4362 100 -54.5302
101 -54.4157 102 -55.8490 103 -54.3006 104 -54.5068 105 -55.4486
106 -53.7768 107 -53.8376 108 -53.6435 109 -53.9676 110 -54.0330
111 -70.2544 112 -70.5978 113 -70.8933 114 -70.8516 115 -70.6745
116 -70.5575 117 -70.5821 118 -70.6809 119 -71.1728 120 -70.7841
121 -77.2418 122 -75.8233 123 -75.7928 124 -75.9223 125 -75.9764
126 -76.8430 127 -76.0846 128 -76.1735 129 -76.1256 130 -76.1396
131 -77.3014 132 -76.0702 133 -75.9264 134 -75.5210 135 -75.7376
136 -77.1776 137 -75.8321 138 -76.0085 139 -75.9987 140 -75.8679
141 -77.1087 142 -76.6737 143 -76.4247 144 -76.0491 145 -75.9655
146 -37.9331 147 -38.0842 148 -37.6033 149 -37.6150 150 -37.7356
151 -37.7448 152 -37.4649 153 -37.4908 154 -37.7301 155 -37.6334
156 -38.3910 157 -38.2006 158 -37.2646 159 -37.3943 160 -36.9410
161 -37.2643 162 -37.3156 163 -37.4070 164 -37.5623 165 -37.4235
166 -38.2714 167 -38.1026 168 -37.2397 169 -37.7070 170 -37.4001
171 -37.4206 172 -37.6036 173 -37.7076 174 -38.0232 175 -37.8562
176 -38.1678 177 -38.2560 178 -37.2530 179 -37.6621 180 -37.3564
181 -37.1850 182 -37.8510 183 -38.0981 184 -38.1671 185 -37.7253
186 -38.3108 187 -38.3470 188 -37.6871 189 -37.7302 190 -37.5828
191 -37.7998 192 -36.8659 193 -37.0263 194 -37.3265 195 -37.5614
196 -39.8377 197 -36.8075
E-fermi : -0.3756 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9671 2.00000
2 -22.6600 2.00000
3 -22.6362 2.00000
4 -22.6298 2.00000
5 -22.6044 2.00000
6 -22.5530 2.00000
7 -22.5258 2.00000
8 -22.5127 2.00000
9 -22.4431 2.00000
10 -22.4216 2.00000
11 -22.3872 2.00000
12 -22.3711 2.00000
13 -22.3341 2.00000
14 -22.2568 2.00000
15 -22.2041 2.00000
16 -22.0848 2.00000
17 -22.0661 2.00000
18 -21.9562 2.00000
19 -21.9099 2.00000
20 -21.8690 2.00000
21 -21.8623 2.00000
22 -21.8411 2.00000
23 -21.7856 2.00000
24 -21.7185 2.00000
25 -21.4732 2.00000
26 -20.2532 2.00000
27 -19.9269 2.00000
28 -19.8610 2.00000
29 -19.8506 2.00000
30 -19.7619 2.00000
31 -19.7232 2.00000
32 -19.7013 2.00000
33 -19.6905 2.00000
34 -19.6420 2.00000
35 -19.3603 2.00000
36 -18.1416 2.00000
37 -18.0781 2.00000
38 -17.9569 2.00000
39 -17.9239 2.00000
40 -17.7231 2.00000
41 -17.2603 2.00000
42 -17.1166 2.00000
43 -17.0945 2.00000
44 -16.9548 2.00000
45 -16.8821 2.00000
46 -16.8262 2.00000
47 -16.7476 2.00000
48 -16.6710 2.00000
49 -16.5703 2.00000
50 -16.3811 2.00000
51 -15.9998 2.00000
52 -15.9332 2.00000
53 -15.8440 2.00000
54 -15.7342 2.00000
55 -15.5982 2.00000
56 -15.3433 2.00000
57 -15.2510 2.00000
58 -15.2282 2.00000
59 -15.0625 2.00000
60 -14.9820 2.00000
61 -14.9654 2.00000
62 -14.7614 2.00000
63 -14.7296 2.00000
64 -14.7016 2.00000
65 -14.4057 2.00000
66 -14.3122 2.00000
67 -14.2785 2.00000
68 -14.1965 2.00000
69 -14.1758 2.00000
70 -14.1537 2.00000
71 -14.0625 2.00000
72 -14.0171 2.00000
73 -13.9687 2.00000
74 -13.9510 2.00000
75 -13.9032 2.00000
76 -13.8432 2.00000
77 -13.6915 2.00000
78 -13.6220 2.00000
79 -13.4713 2.00000
80 -13.3634 2.00000
81 -13.0232 2.00000
82 -12.8970 2.00000
83 -12.8606 2.00000
84 -12.7628 2.00000
85 -12.6419 2.00000
86 -12.5483 2.00000
87 -12.5323 2.00000
88 -12.4850 2.00000
89 -12.4271 2.00000
90 -12.2678 2.00000
91 -12.1477 2.00000
92 -11.9799 2.00000
93 -11.9428 2.00000
94 -11.7163 2.00000
95 -11.6941 2.00000
96 -11.5996 2.00000
97 -11.4385 2.00000
98 -11.4284 2.00000
99 -11.3006 2.00000
100 -11.1843 2.00000
101 -11.1524 2.00000
102 -11.0505 2.00000
103 -11.0227 2.00000
104 -10.9773 2.00000
105 -10.9516 2.00000
106 -10.8801 2.00000
107 -10.8177 2.00000
108 -10.6686 2.00000
109 -10.6280 2.00000
110 -10.5491 2.00000
111 -10.5246 2.00000
112 -10.5084 2.00000
113 -10.3990 2.00000
114 -10.3555 2.00000
115 -10.3132 2.00000
116 -10.2503 2.00000
117 -10.2450 2.00000
118 -10.1781 2.00000
119 -10.1640 2.00000
120 -10.0773 2.00000
121 -10.0329 2.00000
122 -9.9854 2.00000
123 -9.8999 2.00000
124 -9.7797 2.00000
125 -9.6914 2.00000
126 -9.5511 2.00000
127 -9.4497 2.00000
128 -9.3971 2.00000
129 -9.3067 2.00000
130 -9.1966 2.00000
131 -9.1544 2.00000
132 -9.0965 2.00000
133 -9.0753 2.00000
134 -9.0227 2.00000
135 -8.9269 2.00000
136 -8.8386 2.00000
137 -8.7974 2.00000
138 -8.7813 2.00000
139 -8.7638 2.00000
140 -8.6858 2.00000
141 -8.6735 2.00000
142 -8.4442 2.00000
143 -8.3808 2.00000
144 -8.3240 2.00000
145 -8.2618 2.00000
146 -8.1195 2.00000
147 -8.0824 2.00000
148 -8.0580 2.00000
149 -7.9913 2.00000
150 -7.8883 2.00000
151 -7.8385 2.00000
152 -7.8203 2.00000
153 -7.7771 2.00000
154 -7.7672 2.00000
155 -7.6916 2.00000
156 -7.6459 2.00000
157 -7.6021 2.00000
158 -7.5480 2.00000
159 -7.5029 2.00000
160 -7.4018 2.00000
161 -7.3673 2.00000
162 -7.3213 2.00000
163 -7.2761 2.00000
164 -7.1919 2.00000
165 -7.1752 2.00000
166 -7.1383 2.00000
167 -7.1185 2.00000
168 -7.1014 2.00000
169 -7.0927 2.00000
170 -7.0776 2.00000
171 -7.0325 2.00000
172 -7.0115 2.00000
173 -6.9968 2.00000
174 -6.9830 2.00000
175 -6.9445 2.00000
176 -6.9150 2.00000
177 -6.8896 2.00000
178 -6.8656 2.00000
179 -6.8329 2.00000
180 -6.7997 2.00000
181 -6.7883 2.00000
182 -6.7729 2.00000
183 -6.7233 2.00000
184 -6.7170 2.00000
185 -6.6655 2.00000
186 -6.6622 2.00000
187 -6.6387 2.00000
188 -6.6156 2.00000
189 -6.5672 2.00000
190 -6.5498 2.00000
191 -6.4989 2.00000
192 -6.4555 2.00000
193 -6.4367 2.00000
194 -6.4155 2.00000
195 -6.3767 2.00000
196 -6.3588 2.00000
197 -6.3539 2.00000
198 -6.3328 2.00000
199 -6.3138 2.00000
200 -6.2703 2.00000
201 -6.2483 2.00000
202 -6.2077 2.00000
203 -6.1732 2.00000
204 -6.1577 2.00000
205 -6.1252 2.00000
206 -6.1028 2.00000
207 -6.0827 2.00000
208 -6.0747 2.00000
209 -6.0271 2.00000
210 -6.0080 2.00000
211 -5.9816 2.00000
212 -5.9708 2.00000
213 -5.9264 2.00000
214 -5.9204 2.00000
215 -5.8928 2.00000
216 -5.8806 2.00000
217 -5.8672 2.00000
218 -5.8448 2.00000
219 -5.8261 2.00000
220 -5.8032 2.00000
221 -5.7771 2.00000
222 -5.7464 2.00000
223 -5.7334 2.00000
224 -5.6883 2.00000
225 -5.6686 2.00000
226 -5.6610 2.00000
227 -5.6141 2.00000
228 -5.5946 2.00000
229 -5.5517 2.00000
230 -5.5284 2.00000
231 -5.5082 2.00000
232 -5.4953 2.00000
233 -5.4933 2.00000
234 -5.4391 2.00000
235 -5.4272 2.00000
236 -5.3746 2.00000
237 -5.3538 2.00000
238 -5.3330 2.00000
239 -5.3043 2.00000
240 -5.2820 2.00000
241 -5.2595 2.00000
242 -5.2310 2.00000
243 -5.2164 2.00000
244 -5.1852 2.00000
245 -5.1629 2.00000
246 -5.1547 2.00000
247 -5.0939 2.00000
248 -5.0778 2.00000
249 -5.0682 2.00000
250 -5.0543 2.00000
251 -5.0304 2.00000
252 -4.9868 2.00000
253 -4.9532 2.00000
254 -4.9426 2.00000
255 -4.9116 2.00000
256 -4.8931 2.00000
257 -4.8270 2.00000
258 -4.8150 2.00000
259 -4.7955 2.00000
260 -4.7608 2.00000
261 -4.7454 2.00000
262 -4.7116 2.00000
263 -4.6701 2.00000
264 -4.6182 2.00000
265 -4.6033 2.00000
266 -4.5373 2.00000
267 -4.4670 2.00000
268 -4.3778 2.00000
269 -4.3171 2.00000
270 -4.2902 2.00000
271 -4.2668 2.00000
272 -4.1245 2.00000
273 -4.1211 2.00000
274 -4.0869 2.00000
275 -4.0585 2.00000
276 -3.9712 2.00000
277 -3.9672 2.00000
278 -3.8470 2.00000
279 -3.7916 2.00000
280 -3.6881 2.00000
281 -3.5847 2.00000
282 -3.5461 2.00000
283 -3.4301 2.00000
284 -3.4205 2.00000
285 -3.4018 2.00000
286 -3.3841 2.00000
287 -3.2465 2.00000
288 -3.1127 2.00000
289 -3.0407 2.00000
290 -2.9649 2.00000
291 -2.9114 2.00000
292 -2.8817 2.00000
293 -2.8492 2.00000
294 -2.8464 2.00000
295 -2.8263 2.00000
296 -2.7909 2.00000
297 -2.7629 2.00000
298 -2.7300 2.00000
299 -2.7183 2.00000
300 -2.6577 2.00000
301 -2.6112 2.00000
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303 -2.5783 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3801.18925 68.05945 -2988.74033 -193.76470 2254.38269 1105.41928
Hartree 6004.27300 9644.26689 6509.79557 -315.80561 1148.46733 190.28523
E(xc) -2772.61221 -2774.51824 -2772.27168 0.99000 5.79251 4.93111
Local -10837.62852-18439.33965-12214.08424 536.17327 -3331.55608 -1215.54670
n-local -1260.13791 -1258.73544 -1258.10100 -8.00970 -0.08437 -5.00048
augment 137.04539 139.33986 140.82082 -0.37388 2.28652 0.24733
Kinetic 11610.13884 11704.70064 11664.05768 -17.87273 -80.42102 -77.34581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8115852 -15.9274067 -18.2240976 1.3366490 -1.1324336 2.9899647
in kB -12.9854869 -10.4396054 -11.9449695 0.8761054 -0.7422526 1.9597698
external PRESSURE = -11.7900206 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.561E+02 0.245E+01 0.320E+02 -.617E+02 -.429E+01 -.363E+02 0.559E+01 0.183E+01 0.431E+01 -.464E-04 0.170E-03 -.463E-04
0.986E+01 -.183E+02 0.177E+02 -.128E+02 0.201E+02 -.226E+02 0.290E+01 -.182E+01 0.485E+01 0.326E-05 0.651E-04 -.315E-03
-----------------------------------------------------------------------------------------------
0.887E+01 0.500E+01 0.601E+02 -.449E-12 -.107E-11 -.185E-12 -.890E+01 -.505E+01 -.601E+02 0.201E-02 0.513E-02 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63338 5.99043 11.90215 0.001591 0.001692 0.002532
0.32833 6.68854 12.46854 0.011897 0.008550 0.011854
0.41534 7.96392 11.89169 0.005474 -0.001837 0.008247
12.80662 8.07990 10.89289 -0.000699 -0.004864 0.001018
1.33888 8.90629 12.33015 0.007069 0.010527 0.004466
2.15206 8.49044 13.37840 -0.005277 -0.011011 0.001141
2.04431 7.20638 0.46660 -0.001691 0.001814 -0.000259
1.13645 6.25453 0.01706 -0.002646 -0.010767 0.007889
2.89809 7.17371 1.68241 -0.001936 -0.005576 0.011279
3.01525 9.31871 0.74968 -0.006165 0.008410 -0.004896
3.66636 9.06786 3.11613 -0.012014 -0.002844 -0.007852
4.60171 10.09133 3.25787 -0.000717 0.003672 0.001019
4.68851 10.80127 4.45718 -0.000990 -0.006032 -0.011203
3.83604 10.46775 5.50743 0.007226 0.015886 0.006202
2.90656 9.42835 5.37452 -0.001743 0.000492 -0.003303
2.82254 8.72971 4.18369 -0.007426 -0.002609 -0.001753
4.48433 12.27031 7.02773 -0.005325 0.001441 -0.005312
5.87252 12.37146 7.06169 0.003436 0.002963 0.003637
6.45461 0.02963 7.63701 0.001449 -0.001244 0.004381
5.64583 1.03866 8.16277 0.008911 0.006671 0.005075
4.25306 0.94527 8.08341 -0.005576 -0.000289 0.002878
3.67829 13.29455 7.51241 -0.000144 -0.002214 0.001489
7.20510 2.06074 9.85963 -0.011272 0.014164 0.000210
7.32512 3.43071 10.43146 0.001616 0.008054 0.009189
6.36551 4.24553 9.82270 0.000494 0.000763 -0.004321
5.67783 3.44973 8.78318 -0.003496 0.002388 -0.005993
6.16175 5.57606 10.17633 0.006684 0.013806 0.008185
7.03609 6.05895 11.14250 -0.000941 -0.006425 -0.009284
8.01522 5.25171 11.72732 0.000740 -0.000762 0.001328
8.18438 3.90732 11.41609 -0.002920 -0.012681 -0.007087
8.86886 6.10412 12.58237 -0.000334 0.006988 0.003902
7.22961 7.45197 11.62815 0.014958 -0.002026 0.004224
9.29278 8.56206 12.57809 0.007808 0.011130 -0.006543
10.26362 8.50287 0.07996 -0.003322 -0.003632 -0.000784
11.25356 9.47605 0.11012 -0.001272 0.006634 -0.007659
11.25794 10.53267 12.67464 0.003459 -0.006132 0.009685
10.22174 10.63687 11.74705 0.009444 0.001841 -0.002841
9.24172 9.65111 11.69300 -0.001674 -0.008753 -0.005299
12.58437 11.97196 0.45595 -0.013950 -0.003652 -0.002789
0.45383 12.10273 0.79644 0.003403 -0.001858 -0.005350
0.77239 12.50125 2.10052 0.002493 0.000666 -0.005779
13.21366 12.80263 3.02691 0.016488 -0.001417 0.001770
11.87920 12.77745 2.59929 0.001907 -0.000555 -0.006273
11.56022 12.34876 1.32718 -0.003608 -0.000064 -0.003655
12.57021 12.32025 5.32232 -0.011263 -0.017646 -0.005037
12.62884 13.03258 6.60316 -0.002102 -0.003953 -0.009152
0.21210 0.48155 6.50226 -0.000126 0.004127 0.003873
0.68916 0.53621 5.07640 -0.000167 -0.007253 -0.006222
0.63466 1.17117 7.63612 0.000621 0.000353 -0.018940
13.33968 0.96442 8.82027 -0.000276 0.000271 0.006780
12.17536 0.20074 8.79751 0.001426 0.000721 -0.008080
11.80675 12.89020 7.70875 0.001474 0.015319 0.019470
11.48198 0.30713 10.09255 0.013513 0.008829 -0.002350
0.07184 1.49204 10.20024 0.008975 0.008687 -0.013744
11.95639 1.47232 12.24820 -0.011908 0.002713 0.011855
10.60683 1.48743 12.64621 0.001123 -0.007609 -0.012160
10.20930 1.93141 0.44449 -0.000844 0.000226 0.010815
11.18443 2.39393 1.32947 0.014608 -0.007996 -0.008220
12.52898 2.36111 0.95436 0.002286 -0.001831 0.005011
12.93467 1.89144 13.16963 -0.004906 -0.007114 -0.013957
9.79520 3.38467 3.08679 -0.010847 0.008813 0.014848
8.84821 4.02764 2.28234 0.011948 -0.006683 -0.008085
7.78212 4.70888 2.87390 -0.007786 0.002271 -0.004833
7.65424 4.75158 4.25993 0.002627 -0.006208 -0.009903
8.59735 4.09341 5.06184 -0.006676 0.002087 -0.008935
9.65732 3.40856 4.48249 0.001300 -0.001415 -0.002225
5.42284 5.37985 5.42085 -0.015868 -0.015783 -0.010648
5.15040 6.52023 6.36812 -0.002855 -0.009480 -0.014305
6.26105 7.37267 6.35845 0.000790 0.005520 0.002196
7.20269 6.88383 5.32991 -0.019370 -0.007898 0.004215
6.41131 8.45077 7.22688 -0.002655 -0.015636 -0.018633
5.34259 8.65738 8.08605 -0.003035 0.012744 0.015472
4.18692 7.87507 8.04507 -0.003530 -0.000963 0.002274
4.05820 6.77298 7.19714 -0.004577 0.015550 0.013961
3.18596 8.50037 8.95424 -0.005389 -0.001323 0.005474
5.14667 9.75609 9.06096 0.005819 0.013722 0.010150
3.08568 10.79022 10.02628 -0.004159 -0.003873 0.002389
1.72329 10.94517 9.75079 -0.013183 0.004648 -0.001898
1.05428 12.11487 10.09964 -0.001731 0.008504 -0.000491
1.75822 13.19459 10.64033 -0.006516 -0.000717 -0.003637
3.08693 12.99728 11.03152 -0.000909 -0.000055 -0.002148
3.74376 11.79917 10.75058 -0.002204 0.000997 0.001352
1.51542 3.64649 10.05588 -0.010786 -0.002479 -0.022719
0.11560 3.06721 10.20544 0.001945 -0.001351 0.001538
12.58966 3.59382 9.25186 0.012667 0.010848 -0.018619
12.98738 4.30911 8.17340 -0.008090 -0.005755 0.002369
0.92632 4.53401 7.86407 -0.005435 0.005752 -0.019900
1.88199 4.19133 8.75761 0.013231 -0.005412 0.005540
11.09792 5.87346 7.95947 0.002209 0.006695 0.001605
10.88850 6.99805 7.04196 0.006190 0.000154 0.002468
11.53286 6.71136 5.82957 -0.005179 0.006129 0.002734
12.32201 5.46743 6.01968 0.001324 0.007095 -0.012837
11.40548 7.53593 4.71371 0.003816 -0.005045 -0.001095
10.64642 8.68240 4.92778 -0.003536 0.001785 0.002088
10.12499 9.01619 6.17974 0.001677 0.003840 -0.010086
10.20470 8.18083 7.28177 -0.009729 0.011323 0.010692
9.34847 10.26506 6.05400 -0.010088 0.009905 0.007778
10.11140 9.66529 3.94875 0.003379 0.006061 -0.036186
8.62525 11.69456 4.16805 -0.002618 0.007077 0.002114
7.83039 11.58228 3.02280 0.005172 -0.000078 0.011149
7.03675 12.65369 2.61116 -0.001639 0.006504 0.000124
7.03852 0.37176 3.35573 0.006728 -0.009442 -0.002553
7.87841 0.49750 4.46815 -0.002861 0.000075 -0.003484
8.67168 12.90727 4.86837 0.000393 -0.005768 0.001796
5.58678 1.72897 1.95757 0.014985 -0.009401 0.009008
4.39829 2.45727 2.06331 0.000046 0.001013 0.005720
3.75591 2.86782 0.89783 0.003147 -0.001633 -0.003056
4.31352 2.54772 13.11220 -0.003437 -0.003013 0.003713
5.49787 1.81561 13.03057 -0.009008 -0.001409 0.018030
6.13690 1.41302 0.71322 -0.005253 0.000099 -0.006275
12.09496 6.88313 10.98568 0.004612 0.006449 -0.002148
3.39891 8.49230 1.84170 -0.003527 -0.004323 0.011110
6.20838 2.14857 8.85123 0.003514 -0.012144 -0.000757
8.43223 7.44204 12.38180 -0.003994 0.007545 -0.006457
13.39805 13.01814 4.42469 0.009002 0.006664 -0.002530
12.30968 1.05131 10.93403 -0.009503 -0.005822 -0.004702
6.73232 5.63218 4.91236 -0.005820 0.007620 0.001513
3.78908 9.66519 9.49457 -0.003180 0.002876 0.004513
12.06800 5.03881 7.36711 0.001812 -0.003364 0.011814
9.32104 10.57708 4.69061 0.003997 -0.006847 0.011207
3.80142 11.09608 6.72808 0.001468 0.007165 0.002479
12.20701 4.86886 12.14580 0.005421 -0.011654 0.013417
12.56172 8.98546 10.10819 0.009433 -0.005645 0.008806
3.10100 6.24161 2.44540 -0.006496 0.009209 0.004123
3.32311 10.49185 0.61051 0.001632 0.003762 -0.003472
12.28915 11.47636 12.67106 -0.004398 -0.005709 -0.003153
7.78738 1.04575 10.20013 -0.006568 -0.001194 0.002008
4.82251 3.82766 7.99368 0.014031 -0.003729 0.009399
9.78718 5.74216 13.30046 -0.004758 0.000004 -0.002274
6.51748 8.42238 11.41764 0.010154 -0.002021 -0.004675
10.94159 2.76836 2.64156 -0.001448 0.002111 0.003647
11.95939 11.28688 5.08274 0.000256 0.010407 -0.002250
1.51797 1.27230 4.57335 0.002869 -0.005238 -0.008892
10.37223 13.31645 10.34468 0.002184 0.000982 -0.004620
2.27817 3.71645 11.02592 0.017818 -0.005666 0.004506
1.25910 1.01424 10.83815 0.002235 -0.007567 -0.008785
4.72245 4.43170 5.13146 0.001721 0.013867 0.007881
8.19865 7.44042 4.88921 0.008136 0.003470 -0.007791
2.04576 8.10205 9.16346 0.004640 -0.001745 0.003836
5.96021 10.59534 9.40113 -0.015127 -0.011079 -0.005327
6.20947 1.44278 3.16060 0.006842 -0.000515 0.002905
10.54516 5.66777 9.03858 0.000359 0.004192 0.015661
13.07189 4.90359 5.24247 0.006650 -0.007242 -0.003844
8.79456 10.88493 6.95879 0.003579 -0.004841 0.002314
10.25229 9.68332 2.74055 0.002379 -0.004204 0.024593
1.38113 9.91424 11.92302 -0.001101 -0.006564 0.002382
1.04157 5.26655 0.46866 0.003244 0.004914 0.005941
5.23828 10.36328 2.41837 -0.009640 -0.004952 0.000852
5.39728 11.62121 4.55322 0.013922 0.006759 -0.003111
2.22895 9.20949 6.20043 0.003795 0.004034 0.000322
2.08162 7.93886 4.06871 -0.005691 0.003868 0.001491
6.51615 11.56535 6.71654 -0.000281 0.004598 0.000759
7.53823 0.08487 7.72573 0.003342 -0.002314 0.006802
3.62805 1.72793 8.50753 0.007527 -0.003764 0.001599
2.60051 13.15344 7.50322 0.001400 0.004049 0.001499
5.39957 6.19554 9.70632 0.003197 0.000915 -0.007025
8.96223 3.29831 11.87682 -0.001301 0.000502 0.006326
10.28721 7.69322 0.80104 -0.002587 -0.003303 0.001224
12.02875 9.43087 0.87279 0.010586 -0.004276 0.014303
10.17665 11.48585 11.06794 0.005550 -0.000575 -0.002878
8.43933 9.74031 10.96210 -0.003000 0.003209 -0.016596
1.25208 11.84384 0.10026 -0.013356 0.000304 0.008619
1.81434 12.53436 2.41963 0.010458 -0.001030 -0.001403
11.08174 13.06965 3.28223 0.007111 0.000760 -0.004111
10.52072 12.28024 1.01007 -0.001888 -0.001525 -0.000630
1.49757 1.83474 7.60401 0.003475 -0.003980 -0.002904
10.94221 12.22490 7.74111 -0.000970 -0.005528 -0.004059
9.84065 1.11612 11.96815 -0.003953 -0.002399 0.004236
9.16143 1.89346 0.74115 0.009627 -0.000780 0.000627
13.28661 2.67965 1.67178 0.009023 0.000600 0.003683
0.52183 1.85372 12.87931 -0.012780 -0.004518 -0.000195
8.97940 4.06458 1.20405 -0.000159 0.000239 0.010528
7.06396 5.24387 2.25069 0.000664 -0.000467 -0.001941
8.50730 4.14371 6.14938 -0.003967 0.001559 -0.001306
10.40788 2.90481 5.09302 0.006097 -0.001794 0.007375
7.28603 9.10035 7.23505 -0.000904 0.004380 0.005017
3.16205 6.15724 7.17908 -0.008518 -0.003881 -0.001976
1.14966 10.14421 9.29216 -0.008073 -0.002676 0.000018
13.45606 12.13885 9.97052 -0.000911 0.001252 -0.003991
3.61647 0.32828 11.54702 -0.004782 0.004692 -0.001960
4.78312 11.67909 11.04355 -0.001083 -0.000297 0.006096
13.25360 3.36446 11.24953 0.003116 -0.001692 -0.011157
11.53338 3.42416 9.45576 -0.004932 0.003655 -0.001278
1.20059 5.01117 6.92248 -0.008144 -0.004021 0.002437
2.93514 4.40651 8.58024 -0.008697 -0.001929 -0.009812
11.83838 7.28556 3.74436 -0.005570 0.000465 0.006309
9.75516 8.42774 8.24410 0.000410 -0.005191 -0.000969
7.80812 10.64403 2.46918 -0.002850 -0.003981 0.000602
6.38177 12.53772 1.74937 -0.004452 -0.002310 -0.013337
7.86576 1.43384 5.02227 -0.000214 0.002337 -0.003599
9.30332 13.00225 5.74897 0.002598 0.005450 0.014711
4.00951 2.70680 3.05193 0.012305 -0.003931 -0.003354
2.83643 3.45035 0.97471 0.004262 0.003468 0.007999
5.91572 1.53806 12.06286 -0.001284 -0.004372 -0.001545
7.07366 0.86306 0.63483 0.002043 -0.004734 0.002240
11.31012 6.63216 10.37615 0.000216 -0.007392 -0.000995
3.79363 2.87273 12.21281 -0.007085 -0.001142 0.000527
-----------------------------------------------------------------------------------
total drift: -0.026081 -0.044609 0.022538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5193600556 eV
energy without entropy= -1428.5681318547 energy(sigma->0) = -1428.53561732
d Force = 0.5017369E-04[-0.389E-05, 0.104E-03] d Energy = 0.4442286E-04 0.575E-05
d Force =-0.8871732E-01[-0.889E-01,-0.885E-01] d Ewald =-0.8871718E-01-0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2132847E-03 (-0.6595013E-02)
number of electron 692.0000036 magnetization
augmentation part 29.5101165 magnetization
free energy = -0.142851957522E+04 energy without entropy= -0.142856833035E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1201082E-03 (-0.1487702E-03)
number of electron 692.0000036 magnetization
augmentation part 29.5100413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
0.9538
free energy = -0.142851969532E+04 energy without entropy= -0.142856844245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6216724E-05 (-0.4329549E-05)
number of electron 692.0000036 magnetization
augmentation part 29.5100413 magnetization
free energy = -0.142851968911E+04 energy without entropy= -0.142856844387E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1294 2 -55.2156 3 -55.2347 4 -57.1494 5 -55.0759
6 -55.2818 7 -55.2984 8 -55.1829 9 -57.2221 10 -57.2413
11 -55.3405 12 -54.4219 13 -54.2996 14 -55.8527 15 -54.3569
16 -54.4710 17 -55.6670 18 -54.2450 19 -54.3439 20 -55.3931
21 -54.3986 22 -54.2361 23 -57.4116 24 -55.5196 25 -55.5154
26 -57.4540 27 -55.4185 28 -55.5246 29 -55.4894 30 -55.3394
31 -57.3835 32 -57.4353 33 -55.3045 34 -54.1064 35 -54.0550
36 -55.4150 37 -53.8654 38 -54.1268 39 -55.5625 40 -54.1302
41 -54.2941 42 -55.2435 43 -54.2566 44 -54.1144 45 -57.2912
46 -55.3186 47 -55.4010 48 -57.2895 49 -55.2691 50 -55.4719
51 -55.2421 52 -55.1867 53 -56.9341 54 -57.4806 55 -55.3606
56 -54.1934 57 -54.2824 58 -55.6878 59 -54.1646 60 -54.2618
61 -55.9652 62 -54.3699 63 -54.5446 64 -55.3863 65 -54.6551
66 -54.4968 67 -57.2019 68 -55.3765 69 -55.3790 70 -57.2690
71 -55.2206 72 -55.3237 73 -55.3685 74 -55.2991 75 -57.3105
76 -57.1603 77 -55.2912 78 -54.1524 79 -54.2084 80 -55.7362
81 -54.1223 82 -54.1728 83 -56.4313 84 -55.0108 85 -55.0167
86 -56.0307 87 -55.1714 88 -54.6069 89 -57.8535 90 -55.5863
91 -55.5934 92 -57.7029 93 -55.4000 94 -55.4279 95 -55.4092
96 -55.3882 97 -57.3353 98 -57.2786 99 -55.4357 100 -54.5300
101 -54.4156 102 -55.8484 103 -54.3001 104 -54.5067 105 -55.4481
106 -53.7764 107 -53.8373 108 -53.6434 109 -53.9673 110 -54.0330
111 -70.2548 112 -70.5973 113 -70.8936 114 -70.8510 115 -70.6748
116 -70.5575 117 -70.5827 118 -70.6811 119 -71.1716 120 -70.7818
121 -77.2439 122 -75.8234 123 -75.7919 124 -75.9232 125 -75.9775
126 -76.8421 127 -76.0839 128 -76.1752 129 -76.1257 130 -76.1401
131 -77.2992 132 -76.0714 133 -75.9264 134 -75.5199 135 -75.7344
136 -77.1782 137 -75.8340 138 -76.0069 139 -76.0000 140 -75.8696
141 -77.1082 142 -76.6725 143 -76.4233 144 -76.0491 145 -75.9682
146 -37.9340 147 -38.0853 148 -37.6036 149 -37.6134 150 -37.7342
151 -37.7437 152 -37.4653 153 -37.4913 154 -37.7299 155 -37.6325
156 -38.3901 157 -38.2005 158 -37.2664 159 -37.3934 160 -36.9410
161 -37.2643 162 -37.3164 163 -37.4068 164 -37.5629 165 -37.4242
166 -38.2731 167 -38.0994 168 -37.2398 169 -37.7077 170 -37.4007
171 -37.4214 172 -37.6048 173 -37.7078 174 -38.0233 175 -37.8569
176 -38.1665 177 -38.2552 178 -37.2540 179 -37.6624 180 -37.3568
181 -37.1860 182 -37.8531 183 -38.0974 184 -38.1698 185 -37.7289
186 -38.3138 187 -38.3493 188 -37.6870 189 -37.7305 190 -37.5825
191 -37.7987 192 -36.8659 193 -37.0248 194 -37.3246 195 -37.5609
196 -39.8371 197 -36.8080
E-fermi : -0.3754 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9657 2.00000
2 -22.6614 2.00000
3 -22.6347 2.00000
4 -22.6326 2.00000
5 -22.6053 2.00000
6 -22.5528 2.00000
7 -22.5254 2.00000
8 -22.5153 2.00000
9 -22.4408 2.00000
10 -22.4236 2.00000
11 -22.3871 2.00000
12 -22.3724 2.00000
13 -22.3370 2.00000
14 -22.2546 2.00000
15 -22.2037 2.00000
16 -22.0852 2.00000
17 -22.0665 2.00000
18 -21.9619 2.00000
19 -21.9113 2.00000
20 -21.8710 2.00000
21 -21.8663 2.00000
22 -21.8438 2.00000
23 -21.7854 2.00000
24 -21.7182 2.00000
25 -21.4653 2.00000
26 -20.2519 2.00000
27 -19.9275 2.00000
28 -19.8604 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 900.29908 900.29908 900.29908
Ewald -3802.39996 68.16094 -2987.21419 -193.09723 2253.35328 1105.67431
Hartree 6003.89733 9644.29054 6510.57698 -315.51865 1147.85268 190.65206
E(xc) -2772.62251 -2774.52440 -2772.27634 0.99071 5.79024 4.92958
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n-local -1260.15148 -1258.74924 -1258.11266 -8.02256 -0.08386 -5.01115
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Kinetic 11610.27822 11704.69810 11664.06104 -17.83501 -80.33723 -77.17096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8110630 -15.9060852 -18.1161520 1.4146320 -1.1029607 3.0732682
in kB -12.9851446 -10.4256302 -11.8742166 0.9272194 -0.7229347 2.0143711
external PRESSURE = -11.7616638 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.287E+02 -.353E+02 -.109E+02 -.321E+02 0.396E+02 0.132E+02 0.335E+01 -.422E+01 -.224E+01 -.176E-03 0.913E-04 -.654E-03
0.440E+02 0.109E+01 0.178E+02 -.498E+02 -.190E+01 -.178E+02 0.579E+01 0.807E+00 0.289E-01 0.765E-04 -.183E-03 -.169E-03
0.398E+02 -.229E+02 0.250E+01 -.439E+02 0.263E+02 -.504E+01 0.415E+01 -.336E+01 0.254E+01 -.218E-03 -.310E-03 0.237E-03
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0.326E+02 -.249E+02 0.332E+02 -.329E+02 0.296E+02 -.369E+02 0.284E+00 -.470E+01 0.371E+01 -.742E-03 -.363E-04 0.550E-04
0.407E+02 -.273E+02 0.348E+02 -.451E+02 0.279E+02 -.387E+02 0.439E+01 -.588E+00 0.392E+01 -.543E-03 -.243E-04 0.618E-03
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0.451E+02 -.285E+02 -.236E+02 -.494E+02 0.300E+02 0.272E+02 0.432E+01 -.155E+01 -.357E+01 -.185E-03 -.287E-03 0.160E-04
0.751E+02 -.206E+01 0.954E+01 -.807E+02 0.169E+01 -.112E+02 0.560E+01 0.375E+00 0.167E+01 -.319E-04 -.372E-03 -.861E-04
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0.484E+02 0.327E+02 -.614E+01 -.531E+02 -.363E+02 0.637E+01 0.469E+01 0.360E+01 -.233E+00 0.266E-03 0.970E-04 -.229E-03
0.658E+02 0.175E+02 0.126E+02 -.700E+02 -.197E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 0.241E-03 0.343E-03 -.262E-03
0.654E+02 0.123E+02 -.853E+01 -.709E+02 -.125E+02 0.101E+02 0.557E+01 0.230E+00 -.156E+01 -.970E-04 -.434E-05 -.546E-03
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0.115E+02 -.724E+01 0.422E+02 -.107E+02 0.755E+01 -.481E+02 -.761E+00 -.303E+00 0.588E+01 -.386E-03 0.354E-03 0.829E-04
0.485E+02 -.338E+02 0.471E+02 -.523E+02 0.367E+02 -.504E+02 0.385E+01 -.283E+01 0.331E+01 -.907E-04 0.147E-03 0.179E-03
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0.554E+02 0.318E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.487E+01 0.337E+01 0.104E+00 0.418E-03 -.410E-03 -.256E-03
0.415E+02 0.308E+02 0.389E+02 -.447E+02 -.352E+02 -.414E+02 0.322E+01 0.445E+01 0.244E+01 0.531E-03 -.169E-04 -.294E-03
0.478E+02 0.296E+02 0.116E+02 -.536E+02 -.297E+02 -.125E+02 0.588E+01 0.312E-01 0.845E+00 0.219E-03 -.312E-04 0.118E-03
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0.660E+01 -.259E+02 -.574E+02 -.831E+01 0.276E+02 0.625E+02 0.171E+01 -.164E+01 -.518E+01 -.366E-03 -.178E-03 -.163E-03
0.733E+02 0.116E+02 0.135E+00 -.790E+02 -.125E+02 0.994E+00 0.572E+01 0.820E+00 -.113E+01 0.151E-03 -.313E-03 0.385E-03
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0.240E+02 -.180E+02 -.570E+02 -.264E+02 0.194E+02 0.622E+02 0.240E+01 -.139E+01 -.522E+01 -.112E-03 0.279E-03 0.649E-03
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.574E-01 0.504E+01 0.300E+01 0.309E-03 -.596E-05 -.423E-03
0.381E+02 0.215E+02 0.614E+02 -.416E+02 -.221E+02 -.661E+02 0.353E+01 0.634E+00 0.464E+01 -.168E-03 -.732E-04 0.112E-03
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0.378E+02 -.161E+02 -.445E+02 -.399E+02 0.175E+02 0.498E+02 0.209E+01 -.137E+01 -.533E+01 -.412E-03 0.434E-03 0.834E-04
0.440E+02 -.294E+02 -.178E+02 -.489E+02 0.325E+02 0.182E+02 0.483E+01 -.309E+01 -.431E+00 -.137E-04 -.210E-03 -.550E-03
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0.561E+02 0.247E+01 0.319E+02 -.617E+02 -.431E+01 -.363E+02 0.559E+01 0.183E+01 0.431E+01 0.265E-03 0.604E-03 0.512E-03
0.987E+01 -.183E+02 0.177E+02 -.128E+02 0.201E+02 -.226E+02 0.291E+01 -.182E+01 0.485E+01 0.569E-03 0.742E-04 0.589E-04
-----------------------------------------------------------------------------------------------
0.890E+01 0.499E+01 0.601E+02 0.183E-12 0.284E-13 0.643E-12 -.890E+01 -.504E+01 -.600E+02 -.266E-01 0.395E-02 -.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63359 5.99034 11.90249 0.004331 0.000723 0.005217
0.32857 6.68863 12.46903 0.008193 0.002274 0.010232
0.41551 7.96388 11.89209 0.009361 0.002421 0.009580
12.80684 8.07963 10.89319 0.006014 -0.000641 0.004859
1.33912 8.90651 12.33043 -0.002930 0.002469 -0.002019
2.15210 8.49045 13.37856 -0.006639 -0.010041 -0.000882
2.04433 7.20647 0.46683 -0.003517 -0.004299 0.000760
1.13657 6.25434 0.01754 -0.002594 -0.004510 0.005088
2.89782 7.17382 1.68272 -0.002757 0.002915 0.002856
3.01496 9.31887 0.74956 -0.001185 0.002909 0.002170
3.66602 9.06801 3.11597 -0.013551 -0.002873 -0.000567
4.60138 10.09127 3.25770 0.000895 0.002902 -0.003805
4.68846 10.80111 4.45683 0.005458 0.004365 -0.003149
3.83624 10.46812 5.50737 0.000580 0.005262 0.001214
2.90669 9.42866 5.37445 -0.005003 0.000420 0.002618
2.82236 8.72999 4.18374 -0.010200 -0.006639 -0.002425
4.48442 12.27038 7.02754 -0.004904 0.005894 0.000113
5.87262 12.37160 7.06187 -0.000810 -0.001114 -0.000228
6.45466 0.02961 7.63729 0.004234 -0.000624 0.004005
5.64603 1.03870 8.16298 0.001884 0.004913 0.004702
4.25319 0.94526 8.08358 -0.003373 0.001319 0.003286
3.67847 13.29455 7.51254 -0.005563 -0.000218 0.000449
7.20499 2.06061 9.85980 -0.007590 0.013743 0.003288
7.32516 3.43082 10.43163 -0.005155 -0.000379 -0.000721
6.36553 4.24554 9.82248 0.005090 0.007099 0.004373
5.67783 3.44979 8.78307 0.007452 -0.000371 0.004555
6.16186 5.57625 10.17619 0.003416 0.007897 0.002008
7.03617 6.05893 11.14231 0.003923 0.000689 -0.002260
8.01530 5.25175 11.72737 -0.001749 -0.004494 -0.002107
8.18442 3.90712 11.41615 -0.001403 -0.002181 -0.001129
8.86887 6.10418 12.58245 -0.001846 0.006781 0.000831
7.22972 7.45227 11.62799 0.018873 -0.010159 0.004217
9.29298 8.56224 12.57790 0.003891 0.005735 -0.005669
10.26356 8.50268 0.08002 -0.001602 0.004871 -0.006108
11.25358 9.47579 0.11027 0.001048 0.009848 -0.005986
11.25796 10.53252 12.67482 0.000385 -0.004954 0.000440
10.22202 10.63696 11.74677 0.005035 -0.006957 0.002503
9.24182 9.65108 11.69264 0.006148 0.000887 -0.005700
12.58423 11.97183 0.45607 -0.010928 -0.004179 -0.013225
0.45375 12.10267 0.79625 0.001482 -0.002607 -0.002793
0.77249 12.50122 2.10028 0.005794 0.000425 -0.005522
13.21392 12.80266 3.02675 0.012488 -0.000888 0.001750
11.87937 12.77752 2.59919 0.006324 0.000294 -0.001419
11.56017 12.34882 1.32734 -0.001843 -0.004453 -0.011822
12.57015 12.32027 5.32195 -0.004664 -0.004394 0.005350
12.62889 13.03262 6.60280 -0.007121 -0.001367 0.007754
0.21222 0.48159 6.50222 -0.004292 -0.002707 -0.009050
0.68932 0.53610 5.07619 0.000592 -0.005661 -0.008053
0.63475 1.17112 7.63587 -0.002297 0.000639 -0.010906
13.33975 0.96453 8.82016 0.001274 -0.000139 0.001017
12.17548 0.20079 8.79745 0.003834 0.005318 -0.004067
11.80694 12.89036 7.70899 -0.003707 0.003210 -0.002458
11.48217 0.30723 10.09248 0.009026 0.008579 0.000880
0.07183 1.49204 10.19993 0.010361 0.014263 -0.009080
11.95624 1.47212 12.24809 -0.014565 0.003976 0.013388
10.60665 1.48724 12.64622 0.001303 -0.002180 0.001260
10.20932 1.93143 0.44494 0.004383 -0.008266 -0.011004
11.18466 2.39372 1.32961 0.011644 -0.005091 -0.008189
12.52917 2.36096 0.95431 0.000550 -0.005873 -0.002894
12.93461 1.89113 13.16934 -0.009163 -0.002472 -0.002407
9.79525 3.38469 3.08705 -0.009187 0.006129 0.005993
8.84850 4.02740 2.28217 -0.002868 0.003187 0.003898
7.78203 4.70881 2.87367 0.001258 -0.003147 -0.004813
7.65403 4.75154 4.25980 0.003888 -0.005753 -0.014936
8.59703 4.09346 5.06185 -0.000866 -0.002362 -0.011722
9.65730 3.40851 4.48270 -0.005955 0.004299 -0.002800
5.42265 5.37983 5.42063 -0.007593 0.003754 -0.000752
5.15021 6.52018 6.36788 -0.007375 -0.000371 -0.003836
6.26088 7.37277 6.35840 -0.003383 -0.005136 -0.005504
7.20242 6.88377 5.32973 -0.005589 -0.000393 -0.000012
6.41106 8.45064 7.22676 -0.003040 -0.004052 -0.006985
5.34243 8.65751 8.08635 -0.000262 0.004947 0.006339
4.18682 7.87504 8.04520 -0.005379 0.007995 0.011330
4.05802 6.77319 7.19734 -0.000924 0.005141 0.001592
3.18569 8.50033 8.95465 0.006858 -0.001280 -0.000927
5.14645 9.75620 9.06127 -0.002563 -0.002012 0.000476
3.08535 10.79014 10.02642 -0.004441 -0.001898 0.002587
1.72292 10.94513 9.75071 -0.009796 0.009621 0.000694
1.05399 12.11505 10.09947 -0.000904 0.006583 -0.000788
1.75806 13.19474 10.64013 -0.001665 -0.003108 -0.002840
3.08690 12.99732 11.03147 -0.010295 0.002099 -0.004616
3.74359 11.79911 10.75069 -0.005901 0.001447 0.000144
1.51543 3.64647 10.05507 0.005565 -0.007617 0.015876
0.11583 3.06722 10.20527 -0.007299 0.000808 -0.017367
12.58960 3.59402 9.25142 0.013926 -0.003851 0.004772
12.98753 4.30908 8.17334 -0.014066 0.007363 -0.015574
0.92630 4.53409 7.86369 0.000112 -0.000022 -0.009806
1.88209 4.19124 8.75734 0.000565 -0.000543 -0.008688
11.09813 5.87382 7.95948 0.002345 0.000434 0.007429
10.88870 6.99822 7.04196 -0.001162 0.005681 0.008624
11.53284 6.71159 5.82957 -0.001072 0.000697 0.006366
12.32190 5.46784 6.01971 0.011805 -0.007805 -0.016341
11.40549 7.53587 4.71382 -0.001189 0.000603 0.001060
10.64637 8.68222 4.92787 -0.001916 0.004661 -0.003221
10.12507 9.01600 6.17960 -0.007057 0.010316 0.002830
10.20458 8.18086 7.28188 -0.002807 0.007463 0.000861
9.34836 10.26502 6.05411 0.001479 -0.001564 -0.005011
10.11151 9.66519 3.94872 -0.001135 0.004887 0.001599
8.62510 11.69460 4.16820 0.002194 0.004532 0.007109
7.83036 11.58216 3.02291 0.003293 0.003273 0.010035
7.03673 12.65359 2.61094 0.002745 0.006910 0.005898
7.03872 0.37167 3.35557 0.005512 -0.007868 0.000024
7.87834 0.49774 4.46816 0.002019 -0.008736 -0.003225
8.67154 12.90740 4.86861 -0.000043 -0.005048 0.000068
5.58700 1.72876 1.95757 0.013148 -0.006537 0.018045
4.39855 2.45713 2.06350 0.000646 0.000888 0.004769
3.75612 2.86770 0.89806 -0.001248 0.001434 0.000655
4.31345 2.54752 13.11235 -0.004845 -0.002073 0.008903
5.49769 1.81540 13.03088 -0.006990 -0.002017 0.004137
6.13687 1.41284 0.71316 0.001072 -0.003577 0.001445
12.09529 6.88302 10.98581 0.001561 -0.001828 0.000560
3.39854 8.49256 1.84189 -0.004472 -0.008591 0.004291
6.20844 2.14848 8.85141 0.001494 -0.007212 -0.002352
8.43240 7.44225 12.38168 -0.006467 0.001923 -0.006528
13.39808 13.01820 4.42452 0.009375 0.003973 -0.004552
12.30971 1.05130 10.93394 -0.007118 -0.005190 -0.008346
6.73209 5.63226 4.91217 -0.005220 0.003921 -0.000753
3.78886 9.66509 9.49490 -0.004388 0.005908 0.006220
12.06802 5.03907 7.36707 0.003015 -0.003522 0.014127
9.32111 10.57697 4.69086 -0.002603 0.002195 0.002811
3.80149 11.09624 6.72793 0.003699 0.009018 0.003119
12.20741 4.86868 12.14637 0.005242 -0.005278 0.009736
12.56243 8.98539 10.10865 0.003887 -0.002109 0.001859
3.10048 6.24166 2.44545 -0.002446 0.004104 0.012045
3.32298 10.49186 0.61011 0.002576 0.007835 -0.002524
12.28910 11.47625 12.67079 -0.003814 -0.003640 0.011886
7.78718 1.04543 10.20031 -0.010007 0.006886 0.000366
4.82274 3.82808 7.99381 0.005244 -0.005063 -0.000616
9.78707 5.74181 13.30048 -0.004060 0.003830 -0.001190
6.51782 8.42275 11.41735 0.008288 -0.002375 -0.004622
10.94159 2.76833 2.64154 0.003347 0.002401 0.012342
11.95924 11.28713 5.08277 -0.006297 -0.003453 -0.008566
1.51806 1.27188 4.57255 0.002447 -0.003916 -0.002550
10.37236 13.31677 10.34489 0.001326 -0.001219 -0.007953
2.27845 3.71601 11.02560 0.002910 -0.004951 -0.018898
1.25909 1.01456 10.83767 0.007119 -0.014494 -0.006512
4.72224 4.43199 5.13171 -0.010278 -0.007345 -0.000927
8.19872 7.44007 4.88882 -0.003820 0.000192 -0.000831
2.04559 8.10217 9.16389 -0.001725 -0.005156 0.004284
5.95996 10.59524 9.40101 -0.003717 0.004761 0.002882
6.20983 1.44283 3.16078 0.002517 0.000071 -0.008070
10.54550 5.66809 9.03874 0.000680 0.005905 0.012461
13.07183 4.90344 5.24272 0.001044 0.000071 -0.002161
8.79466 10.88486 6.95873 -0.003745 0.002020 0.015338
10.25249 9.68320 2.74108 0.006163 -0.002433 -0.013372
1.38120 9.91436 11.92308 -0.000305 -0.006111 0.003100
1.04149 5.26630 0.46895 0.004442 0.006005 0.006708
5.23799 10.36309 2.41824 -0.008745 -0.004477 -0.000531
5.39756 11.62092 4.55281 0.011909 0.004500 -0.004186
2.22906 9.20960 6.20047 0.006748 0.005822 -0.002381
2.08129 7.93907 4.06898 -0.002643 0.007268 0.001868
6.51615 11.56558 6.71657 0.001768 0.002950 0.000501
7.53824 0.08458 7.72600 0.005091 -0.001391 0.007319
3.62817 1.72798 8.50774 0.008465 -0.005613 0.000829
2.60054 13.15383 7.50338 0.005077 0.002566 0.001136
5.39976 6.19602 9.70617 0.005658 -0.001879 -0.005701
8.96214 3.29794 11.87698 -0.002424 0.001721 0.005621
10.28695 7.69309 0.80097 -0.002922 -0.007032 0.004011
12.02882 9.43068 0.87303 0.008281 -0.004329 0.012039
10.17708 11.48604 11.06771 0.006165 -0.002064 -0.001688
8.43955 9.74046 10.96155 -0.001885 0.001428 -0.014596
1.25197 11.84364 0.10015 -0.013117 0.000243 0.007095
1.81456 12.53421 2.41910 0.009166 -0.000707 -0.000862
11.08209 13.06970 3.28214 0.004301 0.002253 -0.001325
10.52072 12.28030 1.01034 -0.004469 -0.001565 -0.001322
1.49768 1.83438 7.60329 0.007455 0.000089 -0.000656
10.94214 12.22495 7.74144 0.006149 -0.000154 -0.004375
9.84040 1.11595 11.96828 -0.004539 -0.002255 0.004418
9.16152 1.89352 0.74152 0.007583 -0.000774 0.002272
13.28674 2.67953 1.67165 0.011846 0.001105 0.004823
0.52156 1.85334 12.87878 -0.008200 -0.004274 -0.000540
8.97969 4.06446 1.20399 0.001334 -0.000406 0.007844
7.06382 5.24397 2.25066 0.001854 -0.001547 -0.003421
8.50681 4.14400 6.14931 -0.003590 0.001105 0.000343
10.40802 2.90485 5.09301 0.006276 -0.002303 0.010068
7.28593 9.10013 7.23494 -0.002503 0.003577 0.004740
3.16170 6.15753 7.17929 -0.006256 -0.002476 -0.001833
1.14936 10.14410 9.29216 -0.008915 -0.002423 -0.000131
13.45570 12.13911 9.97032 0.002351 0.000898 -0.003553
3.61610 0.32860 11.54690 -0.002941 0.003353 -0.001827
4.78288 11.67900 11.04373 0.000507 -0.001030 0.006403
13.25351 3.36414 11.24901 0.003433 0.002463 -0.003160
11.53334 3.42417 9.45597 -0.001274 0.005993 -0.005046
1.20053 5.01116 6.92218 -0.007863 -0.002401 -0.000257
2.93484 4.40651 8.57959 0.001302 -0.000846 -0.009049
11.83809 7.28548 3.74475 -0.000387 -0.002216 -0.004174
9.75507 8.42770 8.24405 -0.001718 -0.003694 0.003201
7.80800 10.64391 2.46934 -0.002125 -0.005072 0.000776
6.38188 12.53754 1.74908 -0.004798 -0.001871 -0.013213
7.86569 1.43421 5.02213 -0.000710 0.000980 -0.004546
9.30315 13.00257 5.74931 0.001216 0.003968 0.012231
4.00977 2.70684 3.05211 0.013520 -0.004585 -0.004138
2.83676 3.45052 0.97540 0.006114 0.001712 0.006097
5.91569 1.53786 12.06313 -0.003008 -0.003832 -0.000090
7.07369 0.86289 0.63459 0.000522 -0.003817 0.002197
11.31046 6.63188 10.37637 -0.000565 -0.006693 -0.002397
3.79349 2.87248 12.21311 -0.008318 -0.000088 -0.002562
-----------------------------------------------------------------------------------
total drift: -0.030417 -0.043707 0.022559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5196891066 eV
energy without entropy= -1428.5684438702 energy(sigma->0) = -1428.53594069
d Force = 0.3268803E-03[ 0.164E-03, 0.490E-03] d Energy = 0.3290510E-03-0.217E-05
d Force =-0.4169199E+00[-0.417E+00,-0.417E+00] d Ewald =-0.4169203E+00 0.372E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000329 1 .order -0.000327 -0.000490 -0.000164
(g-gl).g = 0.155E-02 g.g = 0.142E-02 gl.gl = 0.182E-02
g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho =-0.238E-04
gamma = 0.85279
trial = 0.34980
opt step = 0.52566 (harmonic = 0.52566) maximal distance =0.00105851
next E = -1428.519728 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1121072E-04 (-0.1640114E-02)
number of electron 692.0000035 magnetization
augmentation part 29.5103494 magnetization
free energy = -0.142851970653E+04 energy without entropy= -0.142856845838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2592116E-04 (-0.3417800E-04)
number of electron 692.0000035 magnetization
augmentation part 29.5102750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
1.0685
free energy = -0.142851973246E+04 energy without entropy= -0.142856849326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1150089E-05 (-0.1132653E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5102750 magnetization
free energy = -0.142851973131E+04 energy without entropy= -0.142856849190E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1295 2 -55.2151 3 -55.2341 4 -57.1492 5 -55.0755
6 -55.2813 7 -55.2979 8 -55.1824 9 -57.2216 10 -57.2410
11 -55.3397 12 -54.4212 13 -54.2991 14 -55.8524 15 -54.3566
16 -54.4706 17 -55.6669 18 -54.2449 19 -54.3436 20 -55.3930
21 -54.3986 22 -54.2362 23 -57.4115 24 -55.5196 25 -55.5154
26 -57.4542 27 -55.4185 28 -55.5247 29 -55.4896 30 -55.3394
31 -57.3837 32 -57.4356 33 -55.3047 34 -54.1067 35 -54.0554
36 -55.4151 37 -53.8656 38 -54.1270 39 -55.5624 40 -54.1302
41 -54.2940 42 -55.2436 43 -54.2565 44 -54.1144 45 -57.2912
46 -55.3188 47 -55.4011 48 -57.2895 49 -55.2690 50 -55.4719
51 -55.2420 52 -55.1869 53 -56.9338 54 -57.4805 55 -55.3606
56 -54.1934 57 -54.2822 58 -55.6877 59 -54.1646 60 -54.2617
61 -55.9653 62 -54.3700 63 -54.5449 64 -55.3866 65 -54.6553
66 -54.4970 67 -57.2019 68 -55.3765 69 -55.3792 70 -57.2691
71 -55.2208 72 -55.3238 73 -55.3685 74 -55.2992 75 -57.3105
76 -57.1605 77 -55.2915 78 -54.1526 79 -54.2087 80 -55.7365
81 -54.1227 82 -54.1732 83 -56.4310 84 -55.0109 85 -55.0168
86 -56.0308 87 -55.1718 88 -54.6072 89 -57.8529 90 -55.5858
91 -55.5927 92 -57.7024 93 -55.3992 94 -55.4271 95 -55.4085
96 -55.3876 97 -57.3346 98 -57.2784 99 -55.4358 100 -54.5302
101 -54.4157 102 -55.8482 103 -54.3000 104 -54.5068 105 -55.4478
106 -53.7763 107 -53.8372 108 -53.6432 109 -53.9671 110 -54.0329
111 -70.2552 112 -70.5968 113 -70.8937 114 -70.8510 115 -70.6747
116 -70.5575 117 -70.5829 118 -70.6811 119 -71.1710 120 -70.7808
121 -77.2445 122 -75.8235 123 -75.7919 124 -75.9234 125 -75.9777
126 -76.8418 127 -76.0835 128 -76.1760 129 -76.1259 130 -76.1405
131 -77.2986 132 -76.0720 133 -75.9262 134 -75.5196 135 -75.7329
136 -77.1785 137 -75.8349 138 -76.0062 139 -76.0005 140 -75.8704
141 -77.1079 142 -76.6719 143 -76.4225 144 -76.0492 145 -75.9696
146 -37.9340 147 -38.0849 148 -37.6036 149 -37.6126 150 -37.7335
151 -37.7430 152 -37.4655 153 -37.4912 154 -37.7298 155 -37.6323
156 -38.3895 157 -38.2002 158 -37.2675 159 -37.3931 160 -36.9407
161 -37.2642 162 -37.3167 163 -37.4065 164 -37.5636 165 -37.4247
166 -38.2739 167 -38.0983 168 -37.2394 169 -37.7078 170 -37.4009
171 -37.4217 172 -37.6052 173 -37.7077 174 -38.0235 175 -37.8573
176 -38.1663 177 -38.2549 178 -37.2541 179 -37.6620 180 -37.3571
181 -37.1869 182 -37.8544 183 -38.0975 184 -38.1705 185 -37.7305
186 -38.3153 187 -38.3498 188 -37.6872 189 -37.7306 190 -37.5823
191 -37.7981 192 -36.8658 193 -37.0244 194 -37.3241 195 -37.5607
196 -39.8375 197 -36.8085
E-fermi : -0.3754 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9649 2.00000
2 -22.6621 2.00000
3 -22.6341 2.00000
4 -22.6338 2.00000
5 -22.6057 2.00000
6 -22.5528 2.00000
7 -22.5253 2.00000
8 -22.5163 2.00000
9 -22.4396 2.00000
10 -22.4245 2.00000
11 -22.3871 2.00000
12 -22.3727 2.00000
13 -22.3382 2.00000
14 -22.2536 2.00000
15 -22.2036 2.00000
16 -22.0854 2.00000
17 -22.0669 2.00000
18 -21.9645 2.00000
19 -21.9118 2.00000
20 -21.8717 2.00000
21 -21.8681 2.00000
22 -21.8451 2.00000
23 -21.7853 2.00000
24 -21.7182 2.00000
25 -21.4615 2.00000
26 -20.2512 2.00000
27 -19.9277 2.00000
28 -19.8602 2.00000
29 -19.8507 2.00000
30 -19.7621 2.00000
31 -19.7238 2.00000
32 -19.7028 2.00000
33 -19.6916 2.00000
34 -19.6436 2.00000
35 -19.3612 2.00000
36 -18.1426 2.00000
37 -18.0770 2.00000
38 -17.9571 2.00000
39 -17.9228 2.00000
40 -17.7238 2.00000
41 -17.2605 2.00000
42 -17.1155 2.00000
43 -17.0943 2.00000
44 -16.9541 2.00000
45 -16.8819 2.00000
46 -16.8260 2.00000
47 -16.7470 2.00000
48 -16.6702 2.00000
49 -16.5699 2.00000
50 -16.3819 2.00000
51 -15.9992 2.00000
52 -15.9325 2.00000
53 -15.8436 2.00000
54 -15.7341 2.00000
55 -15.5985 2.00000
56 -15.3438 2.00000
57 -15.2522 2.00000
58 -15.2277 2.00000
59 -15.0613 2.00000
60 -14.9819 2.00000
61 -14.9655 2.00000
62 -14.7616 2.00000
63 -14.7290 2.00000
64 -14.7013 2.00000
65 -14.4054 2.00000
66 -14.3119 2.00000
67 -14.2769 2.00000
68 -14.1965 2.00000
69 -14.1752 2.00000
70 -14.1541 2.00000
71 -14.0626 2.00000
72 -14.0155 2.00000
73 -13.9689 2.00000
74 -13.9511 2.00000
75 -13.9032 2.00000
76 -13.8431 2.00000
77 -13.6911 2.00000
78 -13.6224 2.00000
79 -13.4709 2.00000
80 -13.3634 2.00000
81 -13.0231 2.00000
82 -12.8971 2.00000
83 -12.8599 2.00000
84 -12.7619 2.00000
85 -12.6418 2.00000
86 -12.5478 2.00000
87 -12.5320 2.00000
88 -12.4852 2.00000
89 -12.4266 2.00000
90 -12.2673 2.00000
91 -12.1476 2.00000
92 -11.9788 2.00000
93 -11.9426 2.00000
94 -11.7163 2.00000
95 -11.6949 2.00000
96 -11.5994 2.00000
97 -11.4387 2.00000
98 -11.4287 2.00000
99 -11.3000 2.00000
100 -11.1840 2.00000
101 -11.1528 2.00000
102 -11.0501 2.00000
103 -11.0230 2.00000
104 -10.9781 2.00000
105 -10.9515 2.00000
106 -10.8805 2.00000
107 -10.8178 2.00000
108 -10.6690 2.00000
109 -10.6280 2.00000
110 -10.5492 2.00000
111 -10.5245 2.00000
112 -10.5081 2.00000
113 -10.3987 2.00000
114 -10.3551 2.00000
115 -10.3127 2.00000
116 -10.2513 2.00000
117 -10.2453 2.00000
118 -10.1780 2.00000
119 -10.1636 2.00000
120 -10.0778 2.00000
121 -10.0328 2.00000
122 -9.9848 2.00000
123 -9.8992 2.00000
124 -9.7795 2.00000
125 -9.6909 2.00000
126 -9.5510 2.00000
127 -9.4495 2.00000
128 -9.3971 2.00000
129 -9.3063 2.00000
130 -9.1969 2.00000
131 -9.1542 2.00000
132 -9.0957 2.00000
133 -9.0760 2.00000
134 -9.0222 2.00000
135 -8.9262 2.00000
136 -8.8383 2.00000
137 -8.7978 2.00000
138 -8.7814 2.00000
139 -8.7627 2.00000
140 -8.6849 2.00000
141 -8.6730 2.00000
142 -8.4439 2.00000
143 -8.3807 2.00000
144 -8.3243 2.00000
145 -8.2618 2.00000
146 -8.1194 2.00000
147 -8.0824 2.00000
148 -8.0573 2.00000
149 -7.9911 2.00000
150 -7.8879 2.00000
151 -7.8385 2.00000
152 -7.8203 2.00000
153 -7.7767 2.00000
154 -7.7671 2.00000
155 -7.6921 2.00000
156 -7.6462 2.00000
157 -7.6022 2.00000
158 -7.5474 2.00000
159 -7.5028 2.00000
160 -7.4019 2.00000
161 -7.3669 2.00000
162 -7.3214 2.00000
163 -7.2769 2.00000
164 -7.1918 2.00000
165 -7.1750 2.00000
166 -7.1383 2.00000
167 -7.1189 2.00000
168 -7.1011 2.00000
169 -7.0935 2.00000
170 -7.0791 2.00000
171 -7.0321 2.00000
172 -7.0109 2.00000
173 -6.9973 2.00000
174 -6.9825 2.00000
175 -6.9440 2.00000
176 -6.9149 2.00000
177 -6.8897 2.00000
178 -6.8659 2.00000
179 -6.8332 2.00000
180 -6.8001 2.00000
181 -6.7887 2.00000
182 -6.7731 2.00000
183 -6.7232 2.00000
184 -6.7177 2.00000
185 -6.6657 2.00000
186 -6.6619 2.00000
187 -6.6382 2.00000
188 -6.6154 2.00000
189 -6.5671 2.00000
190 -6.5501 2.00000
191 -6.4993 2.00000
192 -6.4555 2.00000
193 -6.4370 2.00000
194 -6.4156 2.00000
195 -6.3769 2.00000
196 -6.3584 2.00000
197 -6.3538 2.00000
198 -6.3326 2.00000
199 -6.3137 2.00000
200 -6.2704 2.00000
201 -6.2483 2.00000
202 -6.2080 2.00000
203 -6.1736 2.00000
204 -6.1581 2.00000
205 -6.1255 2.00000
206 -6.1030 2.00000
207 -6.0829 2.00000
208 -6.0751 2.00000
209 -6.0270 2.00000
210 -6.0080 2.00000
211 -5.9820 2.00000
212 -5.9709 2.00000
213 -5.9267 2.00000
214 -5.9201 2.00000
215 -5.8927 2.00000
216 -5.8807 2.00000
217 -5.8671 2.00000
218 -5.8448 2.00000
219 -5.8262 2.00000
220 -5.8028 2.00000
221 -5.7767 2.00000
222 -5.7462 2.00000
223 -5.7330 2.00000
224 -5.6883 2.00000
225 -5.6686 2.00000
226 -5.6613 2.00000
227 -5.6142 2.00000
228 -5.5938 2.00000
229 -5.5521 2.00000
230 -5.5284 2.00000
231 -5.5081 2.00000
232 -5.4946 2.00000
233 -5.4937 2.00000
234 -5.4393 2.00000
235 -5.4279 2.00000
236 -5.3749 2.00000
237 -5.3551 2.00000
238 -5.3340 2.00000
239 -5.3049 2.00000
240 -5.2820 2.00000
241 -5.2605 2.00000
242 -5.2310 2.00000
243 -5.2162 2.00000
244 -5.1856 2.00000
245 -5.1626 2.00000
246 -5.1543 2.00000
247 -5.0940 2.00000
248 -5.0788 2.00000
249 -5.0675 2.00000
250 -5.0550 2.00000
251 -5.0303 2.00000
252 -4.9865 2.00000
253 -4.9533 2.00000
254 -4.9427 2.00000
255 -4.9116 2.00000
256 -4.8922 2.00000
257 -4.8266 2.00000
258 -4.8149 2.00000
259 -4.7953 2.00000
260 -4.7606 2.00000
261 -4.7459 2.00000
262 -4.7108 2.00000
263 -4.6703 2.00000
264 -4.6189 2.00000
265 -4.6032 2.00000
266 -4.5371 2.00000
267 -4.4664 2.00000
268 -4.3777 2.00000
269 -4.3172 2.00000
270 -4.2904 2.00000
271 -4.2669 2.00000
272 -4.1246 2.00000
273 -4.1217 2.00000
274 -4.0872 2.00000
275 -4.0584 2.00000
276 -3.9715 2.00000
277 -3.9666 2.00000
278 -3.8471 2.00000
279 -3.7920 2.00000
280 -3.6889 2.00000
281 -3.5851 2.00000
282 -3.5465 2.00000
283 -3.4303 2.00000
284 -3.4201 2.00000
285 -3.4021 2.00000
286 -3.3841 2.00000
287 -3.2462 2.00000
288 -3.1125 2.00000
289 -3.0413 2.00000
290 -2.9649 2.00000
291 -2.9115 2.00000
292 -2.8814 2.00000
293 -2.8493 2.00000
294 -2.8466 2.00000
295 -2.8263 2.00000
296 -2.7908 2.00000
297 -2.7628 2.00000
298 -2.7298 2.00000
299 -2.7184 2.00000
300 -2.6582 2.00000
301 -2.6109 2.00000
302 -2.6051 2.00000
303 -2.5782 2.00000
304 -2.5376 2.00000
305 -2.4919 2.00000
306 -2.4713 2.00000
307 -2.4509 2.00000
308 -2.3684 2.00000
309 -2.3548 2.00000
310 -2.3488 2.00000
311 -2.3317 2.00000
312 -2.2985 2.00000
313 -2.2747 2.00000
314 -2.2669 2.00000
315 -2.2126 2.00000
316 -2.1977 2.00000
317 -2.1636 2.00000
318 -2.0544 2.00000
319 -1.9681 2.00000
320 -1.9186 2.00000
321 -1.8777 2.00000
322 -1.8405 2.00000
323 -1.8284 2.00000
324 -1.7942 2.00000
325 -1.7847 2.00000
326 -1.7689 2.00000
327 -1.7521 2.00000
328 -1.7209 2.00000
329 -1.6657 2.00000
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336 -1.4473 2.00000
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338 -1.3873 2.00000
339 -1.3712 2.00000
340 -1.2925 2.00000
341 -1.1852 2.00000
342 -0.8730 2.00245
343 -0.7027 2.04280
344 -0.6254 2.07073
345 -0.5348 1.97849
346 -0.5115 1.90553
347 0.5148 -0.00000
348 0.6117 -0.00000
349 0.8065 -0.00000
350 0.8701 -0.00000
351 1.0441 -0.00000
352 1.1726 -0.00000
353 1.6269 -0.00000
354 1.6445 -0.00000
355 1.7983 -0.00000
356 1.8211 -0.00000
357 1.8725 -0.00000
358 1.9342 -0.00000
359 1.9510 -0.00000
360 2.1353 -0.00000
361 2.2012 -0.00000
362 2.7030 -0.00000
363 2.9409 -0.00000
364 3.0407 -0.00000
365 3.0535 -0.00000
366 3.0999 -0.00000
367 3.1927 -0.00000
368 3.2155 -0.00000
369 3.2497 -0.00000
370 3.3301 -0.00000
371 3.3450 -0.00000
372 3.3819 -0.00000
373 3.4078 -0.00000
374 3.5019 -0.00000
375 3.5743 -0.00000
376 3.5764 -0.00000
377 3.6134 -0.00000
378 3.6383 -0.00000
379 3.7145 -0.00000
380 3.8019 -0.00000
381 3.8417 -0.00000
382 4.0149 -0.00000
383 4.0992 -0.00000
384 4.2008 -0.00000
385 4.4269 -0.00000
386 4.5900 -0.00000
387 4.6254 -0.00000
388 4.6566 -0.00000
389 4.6793 -0.00000
390 4.6963 -0.00000
391 4.7502 -0.00000
392 4.7811 -0.00000
393 4.8256 -0.00000
394 4.8495 -0.00000
395 4.8969 -0.00000
396 4.9641 0.00000
397 4.9841 0.00000
398 5.0117 0.00000
399 5.0338 0.00000
400 5.0580 0.00000
401 5.0737 0.00000
402 5.1187 0.00000
403 5.1305 0.00000
404 5.1617 0.00000
405 5.2477 0.00000
406 5.2770 0.00000
407 5.4031 0.00000
408 5.4479 0.00000
409 5.5026 0.00000
410 5.5642 0.00000
411 5.6371 0.00000
412 5.7027 0.00000
413 5.7362 0.00000
414 5.8352 0.00000
415 5.9092 0.00000
416 5.9815 0.00000
417 6.0174 0.00000
418 6.1170 0.00000
419 6.1798 0.00000
420 6.2081 0.00000
421 6.2494 0.00000
422 6.3061 0.00000
423 6.3571 0.00000
424 6.3919 0.00000
425 6.4024 0.00000
426 6.4642 0.00000
427 6.5441 0.00000
428 6.5970 0.00000
429 6.6286 0.00000
430 6.7044 0.00000
431 6.7375 0.00000
432 6.7485 0.00000
433 6.7662 0.00000
434 6.8176 0.00000
435 6.8261 0.00000
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437 6.9181 0.00000
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439 6.9688 0.00000
440 7.0219 0.00000
441 7.0358 0.00000
442 7.0612 0.00000
443 7.1099 0.00000
444 7.1655 0.00000
445 7.1741 0.00000
446 7.2094 0.00000
447 7.2295 0.00000
448 7.2569 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.450 -0.031 -0.316 -0.105 -0.003 -0.070
-4.356 2.231 0.285 0.052 0.242 0.067 0.003 0.046
-0.450 0.285 1.885 -0.200 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.316 0.242 0.248 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3803.00854 68.21195 -2986.44679 -192.76148 2252.83585 1105.80239
Hartree 6003.70331 9644.30503 6510.96636 -315.37587 1147.55145 190.81185
E(xc) -2772.62857 -2774.52839 -2772.27951 0.99117 5.78924 4.92882
Local -10835.42462-18439.46031-12217.36068 534.82473 -3329.17723 -1216.57997
n-local -1260.15711 -1258.75454 -1258.11800 -8.02690 -0.08375 -5.01818
augment 137.04872 139.33759 140.82363 -0.37165 2.29166 0.25551
Kinetic 11610.33667 11704.69193 11664.06358 -17.81119 -80.29304 -77.07709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8310642 -15.8976558 -18.0523330 1.4688090 -1.0858219 3.1233374
in kB -12.9982544 -10.4201051 -11.8323865 0.9627296 -0.7117011 2.0471889
external PRESSURE = -11.7502487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.132E+02 -.767E+02 0.524E+02 0.144E+02 0.790E+02 -.355E+01 -.114E+01 -.227E+01 -.143E-02 0.514E-03 -.147E-02
-.555E+02 0.706E+02 -.963E+02 0.561E+02 -.712E+02 0.969E+02 -.523E+00 0.651E+00 -.581E+00 -.757E-03 -.366E-03 -.127E-02
-.515E+02 -.251E+02 -.195E+02 0.521E+02 0.262E+02 0.193E+02 -.599E+00 -.106E+01 0.217E+00 -.397E-03 0.639E-03 -.146E-02
-.290E+02 -.297E+01 -.359E+01 0.326E+02 0.383E+01 0.623E+01 -.355E+01 -.854E+00 -.264E+01 -.163E-02 -.279E-03 -.101E-02
-.543E+02 -.756E+02 -.581E+01 0.544E+02 0.790E+02 0.414E+01 -.169E+00 -.339E+01 0.166E+01 -.943E-04 0.106E-03 -.953E-03
-.591E+02 -.797E+01 0.124E+01 0.585E+02 0.845E+01 -.238E+01 0.531E+00 -.490E+00 0.114E+01 0.555E-03 -.499E-03 -.365E-04
-.393E+02 0.109E+03 -.441E+02 0.389E+02 -.110E+03 0.438E+02 0.452E+00 0.107E+01 0.272E+00 0.635E-03 0.624E-03 -.609E-03
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0.363E+02 -.293E+01 0.101E+03 -.364E+02 -.300E+00 -.108E+03 0.125E+00 0.323E+01 0.674E+01 0.529E-03 0.132E-03 0.704E-03
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0.916E+02 -.598E+02 0.649E+02 -.936E+02 0.599E+02 -.649E+02 0.199E+01 -.556E-01 0.573E-01 -.735E-03 0.150E-03 -.299E-03
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0.794E+02 -.554E+02 -.591E+02 -.752E+02 0.609E+02 0.600E+02 -.418E+01 -.548E+01 -.877E+00 -.446E-03 0.270E-03 0.775E-03
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0.129E+03 -.970E+01 -.150E+02 -.131E+03 0.994E+01 0.147E+02 0.212E+01 -.248E+00 0.296E+00 -.435E-03 -.503E-03 0.232E-03
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0.366E+02 -.377E+02 0.104E+03 -.371E+02 0.382E+02 -.107E+03 0.454E+00 -.538E+00 0.266E+01 -.683E-03 0.593E-03 0.925E-03
0.970E+02 -.620E+02 0.128E+03 -.979E+02 0.629E+02 -.129E+03 0.889E+00 -.936E+00 0.111E+01 0.482E-03 -.148E-03 0.428E-03
0.305E+02 0.416E+02 0.478E+02 -.268E+02 -.456E+02 -.508E+02 -.364E+01 0.392E+01 0.303E+01 -.479E-03 0.134E-03 -.192E-03
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0.567E+02 -.167E+01 0.407E+02 -.583E+02 0.436E+01 -.378E+02 0.168E+01 -.268E+01 -.282E+01 0.422E-03 -.993E-03 -.182E-03
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0.393E+02 -.107E+02 0.207E+02 -.417E+02 0.124E+02 -.177E+02 0.242E+01 -.178E+01 -.308E+01 -.296E-03 0.397E-03 0.101E-02
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0.773E+02 0.648E+02 0.538E+02 -.791E+02 -.664E+02 -.552E+02 0.178E+01 0.164E+01 0.149E+01 0.121E-02 0.811E-03 -.541E-04
0.717E+02 0.622E+02 0.154E+02 -.738E+02 -.630E+02 -.158E+02 0.208E+01 0.815E+00 0.344E+00 0.134E-02 -.369E-04 0.450E-03
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0.402E+02 -.327E+02 0.616E+02 -.434E+02 0.376E+02 -.640E+02 0.316E+01 -.489E+01 0.235E+01 0.805E-03 0.168E-03 -.702E-03
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0.833E+02 0.473E+02 0.161E+03 -.843E+02 -.482E+02 -.162E+03 0.983E+00 0.840E+00 0.172E+01 0.138E-03 -.791E-04 0.347E-03
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-----------------------------------------------------------------------------------------------
0.890E+01 0.499E+01 0.600E+02 0.565E-12 0.863E-12 -.149E-11 -.892E+01 -.503E+01 -.600E+02 -.143E-01 0.129E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63369 5.99029 11.90267 0.006066 -0.000053 0.006989
0.32869 6.68868 12.46928 0.005120 -0.001116 0.008687
0.41559 7.96385 11.89230 0.010695 0.005058 0.009465
12.80695 8.07950 10.89333 0.010558 0.002084 0.006818
1.33924 8.90662 12.33056 -0.008012 -0.001882 -0.005433
2.15212 8.49046 13.37864 -0.007277 -0.009711 -0.001807
2.04433 7.20651 0.46695 -0.004500 -0.007342 0.001189
1.13664 6.25425 0.01778 -0.002429 -0.001299 0.003438
2.89769 7.17388 1.68287 -0.003678 0.007706 -0.001812
3.01482 9.31895 0.74950 0.001185 -0.000418 0.005596
3.66584 9.06808 3.11589 -0.014291 -0.002671 0.003440
4.60122 10.09125 3.25762 0.002545 0.002862 -0.005977
4.68844 10.80103 4.45665 0.008734 0.010459 0.001640
3.83634 10.46830 5.50734 -0.003139 -0.000557 -0.001468
2.90675 9.42881 5.37442 -0.006577 0.000510 0.005622
2.82227 8.73013 4.18376 -0.011418 -0.008722 -0.003450
4.48447 12.27041 7.02744 -0.004578 0.008115 0.003045
5.87268 12.37168 7.06197 -0.003024 -0.003206 -0.002228
6.45469 0.02960 7.63743 0.005645 -0.000285 0.003818
5.64613 1.03871 8.16309 -0.001737 0.003736 0.004272
4.25326 0.94526 8.08367 -0.002296 0.002232 0.004082
3.67857 13.29454 7.51261 -0.007855 0.001079 0.000522
7.20494 2.06054 9.85989 -0.005293 0.013153 0.005179
7.32517 3.43087 10.43172 -0.008826 -0.004571 -0.005934
6.36553 4.24554 9.82237 0.007477 0.010471 0.008978
5.67783 3.44982 8.78302 0.013630 -0.001947 0.010523
6.16192 5.57634 10.17612 0.001605 0.004501 -0.001250
7.03622 6.05893 11.14221 0.006748 0.004620 0.001160
8.01534 5.25177 11.72739 -0.003043 -0.006577 -0.003922
8.18444 3.90703 11.41619 -0.000876 0.003245 0.002264
8.86887 6.10421 12.58249 -0.002647 0.006563 -0.000789
7.22977 7.45241 11.62791 0.021240 -0.014729 0.003916
9.29308 8.56234 12.57781 0.001913 0.002935 -0.005217
10.26353 8.50259 0.08005 -0.000767 0.009095 -0.008880
11.25358 9.47566 0.11034 0.002168 0.011603 -0.005490
11.25798 10.53245 12.67491 -0.001193 -0.004265 -0.004407
10.22216 10.63700 11.74664 0.002774 -0.011633 0.005468
9.24187 9.65106 11.69246 0.010166 0.005861 -0.006383
12.58416 11.97177 0.45613 -0.009367 -0.004409 -0.018438
0.45371 12.10264 0.79615 0.000395 -0.002737 -0.001387
0.77254 12.50120 2.10016 0.007382 0.000305 -0.005378
13.21405 12.80267 3.02666 0.010251 -0.000561 0.001763
11.87946 12.77755 2.59914 0.008725 0.000809 0.001285
11.56014 12.34885 1.32742 -0.000932 -0.006482 -0.016317
12.57012 12.32027 5.32177 -0.001193 0.003136 0.010897
12.62891 13.03264 6.60263 -0.009873 -0.000098 0.016643
0.21228 0.48161 6.50220 -0.006575 -0.006317 -0.015693
0.68940 0.53604 5.07608 0.001029 -0.005278 -0.010576
0.63479 1.17110 7.63575 -0.003866 0.000910 -0.006425
13.33979 0.96458 8.82010 0.002187 -0.000272 -0.001991
12.17554 0.20082 8.79743 0.005059 0.007827 -0.001575
11.80704 12.89044 7.70912 -0.006237 -0.003203 -0.014294
11.48226 0.30728 10.09244 0.005983 0.008092 0.002401
0.07183 1.49205 10.19977 0.011333 0.017239 -0.006646
11.95616 1.47202 12.24804 -0.015787 0.004567 0.014055
10.60656 1.48715 12.64622 0.000829 0.000508 0.008566
10.20934 1.93144 0.44517 0.007136 -0.012611 -0.022405
11.18478 2.39362 1.32968 0.010121 -0.003527 -0.008000
12.52927 2.36089 0.95429 -0.000321 -0.007939 -0.007019
12.93457 1.89098 13.16919 -0.011492 0.000244 0.003234
9.79528 3.38469 3.08718 -0.008039 0.004685 0.001229
8.84864 4.02729 2.28209 -0.010820 0.008330 0.010222
7.78198 4.70877 2.87356 0.005929 -0.005831 -0.004400
7.65392 4.75152 4.25974 0.004439 -0.005414 -0.017426
8.59687 4.09349 5.06185 0.003168 -0.004737 -0.012904
9.65730 3.40848 4.48281 -0.009639 0.007170 -0.002940
5.42256 5.37981 5.42052 -0.002680 0.014864 0.004635
5.15012 6.52015 6.36776 -0.009748 0.004350 0.001677
6.26080 7.37282 6.35838 -0.005553 -0.010840 -0.009538
7.20228 6.88374 5.32964 0.002651 0.004155 -0.002697
6.41094 8.45057 7.22670 -0.003318 0.002285 -0.000493
5.34235 8.65759 8.08651 0.001088 0.000425 0.001837
4.18677 7.87502 8.04527 -0.006199 0.012795 0.015753
4.05793 6.77329 7.19744 0.001486 -0.000631 -0.005025
3.18555 8.50030 8.95485 0.013699 -0.001082 -0.004164
5.14634 9.75626 9.06143 -0.007523 -0.010580 -0.004630
3.08518 10.79011 10.02649 -0.004641 -0.000890 0.002866
1.72273 10.94511 9.75068 -0.007704 0.011892 0.002335
1.05384 12.11513 10.09937 -0.000380 0.005425 -0.000742
1.75797 13.19482 10.64004 0.001013 -0.004385 -0.002507
3.08689 12.99734 11.03145 -0.015075 0.003301 -0.005781
3.74351 11.79909 10.75075 -0.007723 0.001539 -0.000452
1.51544 3.64646 10.05467 0.015011 -0.009756 0.036355
0.11595 3.06722 10.20518 -0.012038 0.001857 -0.026887
12.58956 3.59413 9.25120 0.014344 -0.011832 0.017366
12.98760 4.30907 8.17331 -0.016901 0.014426 -0.025276
0.92629 4.53413 7.86350 0.003182 -0.003179 -0.004006
1.88213 4.19120 8.75720 -0.006345 0.002006 -0.016234
11.09823 5.87400 7.95949 0.002252 -0.002734 0.010728
10.88880 6.99830 7.04196 -0.005003 0.008428 0.011776
11.53282 6.71170 5.82957 0.001051 -0.002473 0.008103
12.32184 5.46805 6.01973 0.016964 -0.014637 -0.018754
11.40549 7.53584 4.71388 -0.003669 0.003622 0.001705
10.64635 8.68214 4.92791 -0.000597 0.005898 -0.005873
10.12512 9.01590 6.17953 -0.011572 0.013710 0.009694
10.20452 8.18087 7.28194 0.000317 0.005787 -0.003750
9.34831 10.26501 6.05417 0.007603 -0.007707 -0.011392
10.11157 9.66515 3.94870 -0.003655 0.004212 0.022796
8.62503 11.69462 4.16828 0.004789 0.003071 0.009747
7.83034 11.58210 3.02297 0.002145 0.005077 0.009200
7.03673 12.65354 2.61083 0.005040 0.006832 0.008753
7.03882 0.37163 3.35550 0.004856 -0.006812 0.001454
7.87831 0.49786 4.46817 0.004591 -0.013290 -0.002918
8.67147 12.90747 4.86873 -0.000298 -0.004587 -0.000776
5.58711 1.72866 1.95757 0.012644 -0.005294 0.022637
4.39868 2.45706 2.06360 0.000690 0.001004 0.003920
3.75623 2.86764 0.89817 -0.003791 0.002975 0.001979
4.31341 2.54742 13.11243 -0.005572 -0.001480 0.011185
5.49760 1.81529 13.03104 -0.005781 -0.002389 -0.003289
6.13685 1.41275 0.71314 0.004425 -0.005528 0.005336
12.09546 6.88297 10.98588 0.000001 -0.006068 0.001960
3.39835 8.49268 1.84199 -0.005248 -0.010652 0.000793
6.20846 2.14844 8.85150 0.000320 -0.004555 -0.003219
8.43248 7.44236 12.38161 -0.007402 -0.000603 -0.006530
13.39809 13.01823 4.42444 0.009491 0.002498 -0.005682
12.30973 1.05130 10.93390 -0.005742 -0.004731 -0.010028
6.73197 5.63230 4.91207 -0.005274 0.001695 -0.002045
3.78875 9.66503 9.49506 -0.005012 0.007412 0.007383
12.06803 5.03920 7.36705 0.003675 -0.003309 0.015304
9.32115 10.57692 4.69098 -0.005876 0.006736 -0.001619
3.80153 11.09632 6.72786 0.004724 0.010078 0.003647
12.20760 4.86859 12.14665 0.005959 -0.002314 0.008825
12.56278 8.98536 10.10888 0.002908 -0.002324 0.001087
3.10022 6.24168 2.44549 -0.001123 0.001020 0.016421
3.32291 10.49187 0.60991 0.002939 0.010723 -0.002879
12.28907 11.47620 12.67065 -0.003371 -0.002592 0.018813
7.78708 1.04527 10.20040 -0.011809 0.010067 0.000010
4.82285 3.82829 7.99387 0.000692 -0.004917 -0.005556
9.78701 5.74163 13.30049 -0.003668 0.005212 -0.000551
6.51800 8.42293 11.41720 0.007326 -0.001357 -0.005110
10.94160 2.76831 2.64153 0.005053 0.002933 0.016249
11.95917 11.28725 5.08279 -0.010170 -0.010565 -0.011789
1.51811 1.27167 4.57215 0.002967 -0.003746 -0.001729
10.37243 13.31693 10.34500 0.002470 -0.001530 -0.009467
2.27859 3.71579 11.02544 -0.006117 -0.005047 -0.032834
1.25908 1.01473 10.83743 0.009397 -0.017424 -0.005724
4.72213 4.43214 5.13184 -0.017649 -0.018325 -0.005013
8.19876 7.43990 4.88862 -0.011013 -0.003051 0.002422
2.04551 8.10223 9.16411 -0.007215 -0.007700 0.005286
5.95983 10.59520 9.40095 0.001806 0.012478 0.006861
6.21002 1.44286 3.16088 0.000255 0.000138 -0.013823
10.54567 5.66826 9.03883 0.001304 0.007016 0.010128
13.07180 4.90336 5.24284 -0.002698 0.004253 -0.000070
8.79471 10.88483 6.95870 -0.007455 0.005551 0.021865
10.25259 9.68313 2.74134 0.008058 -0.001382 -0.032715
1.38124 9.91442 11.92311 0.000091 -0.005698 0.003391
1.04145 5.26617 0.46910 0.005005 0.006285 0.007214
5.23784 10.36300 2.41818 -0.008249 -0.004222 -0.001302
5.39771 11.62078 4.55260 0.010841 0.003315 -0.004710
2.22912 9.20965 6.20049 0.008235 0.006715 -0.003746
2.08112 7.93917 4.06911 -0.001147 0.008931 0.002020
6.51614 11.56569 6.71658 0.002812 0.002108 0.000333
7.53825 0.08444 7.72614 0.006057 -0.000922 0.007595
3.62823 1.72800 8.50784 0.008906 -0.006508 0.000492
2.60056 13.15403 7.50346 0.006963 0.001856 0.000948
5.39986 6.19626 9.70610 0.006901 -0.003381 -0.004981
8.96210 3.29775 11.87706 -0.003000 0.002386 0.005263
10.28683 7.69303 0.80093 -0.003098 -0.008901 0.005382
12.02885 9.43059 0.87315 0.007042 -0.004366 0.010787
10.17730 11.48614 11.06759 0.006460 -0.002820 -0.001024
8.43966 9.74053 10.96127 -0.001279 0.000520 -0.013514
1.25191 11.84354 0.10010 -0.012909 0.000120 0.006209
1.81468 12.53413 2.41884 0.008578 -0.000519 -0.000566
11.08226 13.06973 3.28210 0.002882 0.003006 0.000091
10.52071 12.28034 1.01047 -0.005862 -0.001553 -0.001694
1.49774 1.83419 7.60293 0.009533 0.002245 0.000526
10.94210 12.22497 7.74161 0.009931 0.002697 -0.004585
9.84027 1.11586 11.96834 -0.004994 -0.002214 0.004410
9.16156 1.89355 0.74170 0.006491 -0.000747 0.003095
13.28680 2.67948 1.67158 0.013283 0.001385 0.005397
0.52143 1.85315 12.87851 -0.005894 -0.004122 -0.000695
8.97984 4.06440 1.20396 0.002065 -0.000717 0.006395
7.06375 5.24402 2.25064 0.002381 -0.002020 -0.004211
8.50656 4.14415 6.14928 -0.003397 0.000912 0.001105
10.40810 2.90488 5.09300 0.006329 -0.002526 0.011394
7.28588 9.10002 7.23489 -0.003515 0.003032 0.004648
3.16153 6.15768 7.17940 -0.005025 -0.001744 -0.001768
1.14921 10.14405 9.29217 -0.009326 -0.002404 -0.000236
13.45551 12.13924 9.97023 0.003841 0.000745 -0.003327
3.61591 0.32876 11.54684 -0.002078 0.002663 -0.001795
4.78276 11.67895 11.04383 0.001147 -0.001380 0.006537
13.25347 3.36398 11.24875 0.003572 0.004533 0.000777
11.53332 3.42418 9.45608 0.000648 0.007141 -0.006870
1.20050 5.01115 6.92203 -0.007593 -0.001408 -0.001873
2.93469 4.40652 8.57926 0.006532 -0.000233 -0.008699
11.83794 7.28545 3.74495 0.002351 -0.003655 -0.009758
9.75503 8.42768 8.24403 -0.002924 -0.002886 0.005594
7.80794 10.64385 2.46943 -0.001844 -0.005430 0.000938
6.38194 12.53745 1.74894 -0.004930 -0.001657 -0.013079
7.86565 1.43439 5.02207 -0.000967 0.000210 -0.005075
9.30307 13.00273 5.74948 0.000468 0.003272 0.010891
4.00990 2.70685 3.05220 0.014060 -0.004928 -0.004504
2.83693 3.45060 0.97575 0.007089 0.000804 0.005156
5.91568 1.53776 12.06327 -0.003914 -0.003464 0.000827
7.07370 0.86281 0.63446 -0.000243 -0.003322 0.002216
11.31063 6.63174 10.37648 -0.000603 -0.006363 -0.002963
3.79342 2.87235 12.21326 -0.008913 0.000466 -0.004126
-----------------------------------------------------------------------------------
total drift: -0.029622 -0.043755 0.021599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5197313051 eV
energy without entropy= -1428.5684918988 energy(sigma->0) = -1428.53598484
d Force = 0.4229185E-04[ 0.219E-05, 0.824E-04] d Energy = 0.4219852E-04 0.933E-07
d Force =-0.2098012E+00[-0.210E+00,-0.210E+00] d Ewald =-0.2098018E+00 0.542E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2538225E-03 (-0.5365110E-02)
number of electron 692.0000035 magnetization
augmentation part 29.5101630 magnetization
free energy = -0.142851998628E+04 energy without entropy= -0.142856876854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.9572465E-04 (-0.1197054E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5099835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
0.9673
free energy = -0.142852008200E+04 energy without entropy= -0.142856890842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4572517E-05 (-0.3138714E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5099835 magnetization
free energy = -0.142852007743E+04 energy without entropy= -0.142856889833E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1291 2 -55.2150 3 -55.2339 4 -57.1485 5 -55.0754
6 -55.2813 7 -55.2979 8 -55.1825 9 -57.2213 10 -57.2412
11 -55.3393 12 -54.4208 13 -54.2991 14 -55.8522 15 -54.3560
16 -54.4701 17 -55.6668 18 -54.2443 19 -54.3433 20 -55.3927
21 -54.3982 22 -54.2358 23 -57.4112 24 -55.5198 25 -55.5156
26 -57.4538 27 -55.4187 28 -55.5247 29 -55.4895 30 -55.3397
31 -57.3843 32 -57.4350 33 -55.3054 34 -54.1074 35 -54.0563
36 -55.4157 37 -53.8659 38 -54.1276 39 -55.5629 40 -54.1299
41 -54.2942 42 -55.2437 43 -54.2564 44 -54.1144 45 -57.2915
46 -55.3188 47 -55.4009 48 -57.2894 49 -55.2688 50 -55.4716
51 -55.2416 52 -55.1868 53 -56.9325 54 -57.4806 55 -55.3604
56 -54.1935 57 -54.2821 58 -55.6874 59 -54.1650 60 -54.2617
61 -55.9651 62 -54.3701 63 -54.5452 64 -55.3869 65 -54.6557
66 -54.4975 67 -57.2016 68 -55.3766 69 -55.3794 70 -57.2694
71 -55.2210 72 -55.3241 73 -55.3688 74 -55.2996 75 -57.3103
76 -57.1603 77 -55.2915 78 -54.1527 79 -54.2087 80 -55.7365
81 -54.1225 82 -54.1732 83 -56.4320 84 -55.0107 85 -55.0160
86 -56.0298 87 -55.1707 88 -54.6063 89 -57.8526 90 -55.5861
91 -55.5930 92 -57.7034 93 -55.3992 94 -55.4274 95 -55.4089
96 -55.3877 97 -57.3342 98 -57.2784 99 -55.4368 100 -54.5309
101 -54.4168 102 -55.8487 103 -54.3007 104 -54.5076 105 -55.4479
106 -53.7757 107 -53.8368 108 -53.6431 109 -53.9668 110 -54.0326
111 -70.2548 112 -70.5975 113 -70.8939 114 -70.8525 115 -70.6754
116 -70.5569 117 -70.5833 118 -70.6816 119 -71.1702 120 -70.7828
121 -77.2446 122 -75.8230 123 -75.7913 124 -75.9226 125 -75.9784
126 -76.8428 127 -76.0826 128 -76.1755 129 -76.1267 130 -76.1384
131 -77.2968 132 -76.0726 133 -75.9254 134 -75.5172 135 -75.7350
136 -77.1788 137 -75.8338 138 -76.0062 139 -75.9995 140 -75.8698
141 -77.1092 142 -76.6713 143 -76.4253 144 -76.0475 145 -75.9688
146 -37.9353 147 -38.0863 148 -37.6052 149 -37.6123 150 -37.7340
151 -37.7446 152 -37.4657 153 -37.4914 154 -37.7309 155 -37.6332
156 -38.3896 157 -38.2001 158 -37.2664 159 -37.3913 160 -36.9390
161 -37.2629 162 -37.3186 163 -37.4061 164 -37.5637 165 -37.4255
166 -38.2735 167 -38.0978 168 -37.2385 169 -37.7072 170 -37.3992
171 -37.4217 172 -37.6053 173 -37.7075 174 -38.0219 175 -37.8553
176 -38.1651 177 -38.2534 178 -37.2527 179 -37.6623 180 -37.3561
181 -37.1858 182 -37.8539 183 -38.0954 184 -38.1719 185 -37.7311
186 -38.3161 187 -38.3502 188 -37.6860 189 -37.7286 190 -37.5811
191 -37.7964 192 -36.8669 193 -37.0246 194 -37.3232 195 -37.5609
196 -39.8365 197 -36.8073
E-fermi : -0.3757 XC(G=0): -7.3707 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9654 2.00000
2 -22.6629 2.00000
3 -22.6346 2.00000
4 -22.6304 2.00000
5 -22.6049 2.00000
6 -22.5521 2.00000
7 -22.5270 2.00000
8 -22.5150 2.00000
9 -22.4428 2.00000
10 -22.4237 2.00000
11 -22.3866 2.00000
12 -22.3720 2.00000
13 -22.3368 2.00000
14 -22.2557 2.00000
15 -22.2026 2.00000
16 -22.0841 2.00000
17 -22.0652 2.00000
18 -21.9602 2.00000
19 -21.9114 2.00000
20 -21.8704 2.00000
21 -21.8660 2.00000
22 -21.8431 2.00000
23 -21.7839 2.00000
24 -21.7174 2.00000
25 -21.4679 2.00000
26 -20.2515 2.00000
27 -19.9278 2.00000
28 -19.8609 2.00000
29 -19.8508 2.00000
30 -19.7615 2.00000
31 -19.7234 2.00000
32 -19.7038 2.00000
33 -19.6911 2.00000
34 -19.6434 2.00000
35 -19.3604 2.00000
36 -18.1434 2.00000
37 -18.0772 2.00000
38 -17.9569 2.00000
39 -17.9223 2.00000
40 -17.7248 2.00000
41 -17.2606 2.00000
42 -17.1160 2.00000
43 -17.0942 2.00000
44 -16.9547 2.00000
45 -16.8820 2.00000
46 -16.8260 2.00000
47 -16.7470 2.00000
48 -16.6705 2.00000
49 -16.5701 2.00000
50 -16.3815 2.00000
51 -16.0002 2.00000
52 -15.9328 2.00000
53 -15.8438 2.00000
54 -15.7344 2.00000
55 -15.5985 2.00000
56 -15.3440 2.00000
57 -15.2531 2.00000
58 -15.2276 2.00000
59 -15.0603 2.00000
60 -14.9824 2.00000
61 -14.9662 2.00000
62 -14.7617 2.00000
63 -14.7297 2.00000
64 -14.7014 2.00000
65 -14.4054 2.00000
66 -14.3121 2.00000
67 -14.2773 2.00000
68 -14.1963 2.00000
69 -14.1754 2.00000
70 -14.1540 2.00000
71 -14.0624 2.00000
72 -14.0157 2.00000
73 -13.9688 2.00000
74 -13.9510 2.00000
75 -13.9034 2.00000
76 -13.8434 2.00000
77 -13.6912 2.00000
78 -13.6221 2.00000
79 -13.4710 2.00000
80 -13.3633 2.00000
81 -13.0233 2.00000
82 -12.8976 2.00000
83 -12.8603 2.00000
84 -12.7616 2.00000
85 -12.6417 2.00000
86 -12.5481 2.00000
87 -12.5321 2.00000
88 -12.4854 2.00000
89 -12.4267 2.00000
90 -12.2671 2.00000
91 -12.1479 2.00000
92 -11.9789 2.00000
93 -11.9428 2.00000
94 -11.7164 2.00000
95 -11.6950 2.00000
96 -11.5996 2.00000
97 -11.4387 2.00000
98 -11.4288 2.00000
99 -11.3006 2.00000
100 -11.1844 2.00000
101 -11.1529 2.00000
102 -11.0502 2.00000
103 -11.0229 2.00000
104 -10.9782 2.00000
105 -10.9516 2.00000
106 -10.8805 2.00000
107 -10.8178 2.00000
108 -10.6693 2.00000
109 -10.6281 2.00000
110 -10.5493 2.00000
111 -10.5244 2.00000
112 -10.5082 2.00000
113 -10.3988 2.00000
114 -10.3549 2.00000
115 -10.3126 2.00000
116 -10.2513 2.00000
117 -10.2454 2.00000
118 -10.1781 2.00000
119 -10.1635 2.00000
120 -10.0784 2.00000
121 -10.0329 2.00000
122 -9.9846 2.00000
123 -9.8992 2.00000
124 -9.7793 2.00000
125 -9.6908 2.00000
126 -9.5510 2.00000
127 -9.4496 2.00000
128 -9.3970 2.00000
129 -9.3062 2.00000
130 -9.1967 2.00000
131 -9.1541 2.00000
132 -9.0956 2.00000
133 -9.0762 2.00000
134 -9.0222 2.00000
135 -8.9263 2.00000
136 -8.8384 2.00000
137 -8.7981 2.00000
138 -8.7817 2.00000
139 -8.7628 2.00000
140 -8.6849 2.00000
141 -8.6726 2.00000
142 -8.4441 2.00000
143 -8.3808 2.00000
144 -8.3246 2.00000
145 -8.2617 2.00000
146 -8.1196 2.00000
147 -8.0826 2.00000
148 -8.0572 2.00000
149 -7.9912 2.00000
150 -7.8879 2.00000
151 -7.8387 2.00000
152 -7.8204 2.00000
153 -7.7766 2.00000
154 -7.7672 2.00000
155 -7.6921 2.00000
156 -7.6463 2.00000
157 -7.6023 2.00000
158 -7.5476 2.00000
159 -7.5028 2.00000
160 -7.4020 2.00000
161 -7.3672 2.00000
162 -7.3213 2.00000
163 -7.2768 2.00000
164 -7.1919 2.00000
165 -7.1751 2.00000
166 -7.1383 2.00000
167 -7.1188 2.00000
168 -7.1011 2.00000
169 -7.0938 2.00000
170 -7.0794 2.00000
171 -7.0320 2.00000
172 -7.0110 2.00000
173 -6.9974 2.00000
174 -6.9823 2.00000
175 -6.9436 2.00000
176 -6.9147 2.00000
177 -6.8898 2.00000
178 -6.8664 2.00000
179 -6.8332 2.00000
180 -6.8004 2.00000
181 -6.7890 2.00000
182 -6.7731 2.00000
183 -6.7232 2.00000
184 -6.7179 2.00000
185 -6.6658 2.00000
186 -6.6620 2.00000
187 -6.6381 2.00000
188 -6.6153 2.00000
189 -6.5671 2.00000
190 -6.5499 2.00000
191 -6.4992 2.00000
192 -6.4553 2.00000
193 -6.4367 2.00000
194 -6.4153 2.00000
195 -6.3767 2.00000
196 -6.3579 2.00000
197 -6.3538 2.00000
198 -6.3328 2.00000
199 -6.3136 2.00000
200 -6.2702 2.00000
201 -6.2483 2.00000
202 -6.2076 2.00000
203 -6.1733 2.00000
204 -6.1580 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3803.78276 68.41055 -2985.73218 -192.50057 2252.29415 1106.58513
Hartree 6003.37978 9644.35492 6511.38843 -315.05524 1147.21542 191.28527
E(xc) -2772.62906 -2774.52566 -2772.27606 0.99092 5.78795 4.92959
Local -10834.38363-18439.69733-12218.49236 534.19271 -3328.32020 -1217.85299
n-local -1260.14231 -1258.74017 -1258.12520 -8.03208 -0.08428 -5.03148
augment 137.04651 139.33507 140.82409 -0.36947 2.29369 0.25875
Kinetic 11610.36297 11704.62440 11664.05879 -17.74243 -80.25137 -76.99302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8494133 -15.9391462 -18.0554066 1.4838384 -1.0646413 3.1812428
in kB -13.0102813 -10.4473000 -11.8344011 0.9725806 -0.6978183 2.0851429
external PRESSURE = -11.7639941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.456E+02 -.332E+02 -.477E+02 0.484E+02 0.374E+02 0.505E+02 -.281E+01 -.427E+01 -.279E+01 0.312E-03 -.128E-03 0.275E-03
-.680E+02 -.692E+01 -.524E+02 0.738E+02 0.624E+01 0.539E+02 -.576E+01 0.674E+00 -.155E+01 0.946E-04 0.258E-03 -.103E-03
0.663E+01 -.259E+02 -.574E+02 -.834E+01 0.276E+02 0.626E+02 0.172E+01 -.164E+01 -.518E+01 0.351E-03 -.179E-04 0.410E-03
0.733E+02 0.116E+02 0.114E+00 -.790E+02 -.124E+02 0.101E+01 0.572E+01 0.820E+00 -.114E+01 -.120E-04 0.104E-03 0.430E-04
-.337E+02 -.269E+02 0.654E+02 0.352E+02 0.294E+02 -.706E+02 -.153E+01 -.248E+01 0.515E+01 -.313E-03 0.280E-03 -.384E-03
-.412E+02 -.185E+02 0.140E+02 0.470E+02 0.196E+02 -.150E+02 -.577E+01 -.111E+01 0.980E+00 0.548E-03 0.464E-04 0.912E-03
-.407E+02 0.218E+02 0.634E+02 0.430E+02 -.231E+02 -.686E+02 -.232E+01 0.136E+01 0.525E+01 0.787E-04 -.264E-04 0.424E-04
0.240E+02 -.180E+02 -.570E+02 -.264E+02 0.194E+02 0.622E+02 0.240E+01 -.139E+01 -.522E+01 0.203E-03 -.885E-04 -.941E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.585E-01 0.503E+01 0.300E+01 0.138E-03 0.470E-03 0.409E-04
0.381E+02 0.215E+02 0.614E+02 -.416E+02 -.221E+02 -.661E+02 0.352E+01 0.635E+00 0.463E+01 0.246E-03 0.208E-03 0.832E-03
-.152E+00 -.461E+02 -.371E+02 0.510E-01 0.512E+02 0.400E+02 0.100E+00 -.506E+01 -.295E+01 -.398E-04 -.437E-03 -.396E-03
-.279E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.515E+02 -.334E+01 -.499E+00 -.477E+01 -.289E-05 -.327E-03 -.998E-03
0.378E+02 -.162E+02 -.445E+02 -.399E+02 0.175E+02 0.498E+02 0.209E+01 -.137E+01 -.533E+01 -.962E-04 -.140E-04 -.228E-03
0.440E+02 -.294E+02 -.178E+02 -.488E+02 0.325E+02 0.182E+02 0.483E+01 -.310E+01 -.435E+00 -.622E-04 -.240E-03 -.874E-03
-.142E+02 0.261E+02 0.247E+02 0.164E+02 -.276E+02 -.297E+02 -.221E+01 0.151E+01 0.507E+01 -.138E-03 0.668E-03 0.158E-03
-.396E+02 0.359E+02 0.208E+02 0.446E+02 -.388E+02 -.212E+02 -.495E+01 0.292E+01 0.479E+00 0.420E-04 0.258E-03 0.562E-03
0.561E+02 0.249E+01 0.319E+02 -.617E+02 -.433E+01 -.362E+02 0.559E+01 0.183E+01 0.431E+01 0.161E-03 0.669E-03 0.447E-03
0.988E+01 -.183E+02 0.177E+02 -.128E+02 0.201E+02 -.226E+02 0.291E+01 -.182E+01 0.485E+01 0.353E-03 0.344E-03 0.196E-03
-----------------------------------------------------------------------------------------------
0.901E+01 0.494E+01 0.600E+02 0.122E-11 0.721E-12 -.129E-11 -.905E+01 -.500E+01 -.600E+02 0.137E-01 0.178E-01 -.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63393 5.99022 11.90302 0.006118 -0.002340 0.008408
0.32893 6.68874 12.46978 -0.001623 -0.004184 0.003525
0.41586 7.96388 11.89274 0.004088 0.002258 0.004702
12.80726 8.07931 10.89365 0.012180 0.002780 0.007525
1.33933 8.90678 12.33071 -0.006917 -0.006999 -0.003088
2.15206 8.49035 13.37874 -0.005122 -0.003797 -0.001408
2.04429 7.20648 0.46714 -0.003241 -0.007317 0.002642
1.13670 6.25409 0.01821 -0.001871 0.002249 0.001605
2.89743 7.17407 1.68309 -0.002991 0.000214 0.000743
3.01460 9.31907 0.74948 0.004157 0.001237 0.005491
3.66539 9.06816 3.11581 -0.009464 0.001477 0.007979
4.60099 10.09124 3.25741 -0.002337 -0.000056 -0.000539
4.68852 10.80104 4.45640 0.008737 0.012345 0.004495
3.83646 10.46858 5.50727 -0.006411 -0.006071 -0.004016
2.90677 9.42906 5.37443 -0.003590 0.000865 0.000444
2.82198 8.73024 4.18375 -0.007396 -0.001796 0.002132
4.48450 12.27056 7.02733 -0.001477 0.009454 0.005952
5.87272 12.37175 7.06208 -0.004140 -0.000223 -0.002107
6.45480 0.02958 7.63770 0.003977 -0.001461 0.002874
5.64627 1.03879 8.16331 -0.006139 -0.003091 0.000877
4.25334 0.94528 8.08386 0.002400 -0.001756 0.001539
3.67862 13.29455 7.51272 -0.004459 0.007070 0.001612
7.20479 2.06060 9.86010 -0.002892 0.005427 0.004008
7.32509 3.43090 10.43178 -0.006073 -0.004009 -0.003697
6.36564 4.24568 9.82231 0.006954 0.009250 0.009635
5.67800 3.44984 8.78307 0.008623 -0.000151 0.005879
6.16202 5.57655 10.17600 0.002366 0.002020 -0.002540
7.03637 6.05898 11.14208 0.007760 0.005809 0.003462
8.01537 5.25171 11.72738 -0.002277 -0.003913 -0.003165
8.18446 3.90692 11.41626 -0.002160 0.005172 0.002975
8.86884 6.10434 12.58254 -0.002907 0.000399 -0.003285
7.23013 7.45246 11.62784 0.008474 -0.004596 -0.002641
9.29327 8.56252 12.57759 -0.003011 -0.001432 -0.005683
10.26348 8.50256 0.07999 0.001572 0.007387 -0.005105
11.25362 9.47561 0.11039 0.006321 0.006712 0.003241
11.25798 10.53229 12.67500 0.000163 -0.000920 -0.008006
10.22242 10.63692 11.74649 0.000845 -0.007089 0.001149
9.24208 9.65111 11.69210 0.006554 0.007035 -0.011250
12.58393 11.97161 0.45599 -0.000389 -0.001397 -0.013553
0.45365 12.10255 0.79598 -0.008471 -0.001597 0.002833
0.77271 12.50118 2.09990 0.009900 -0.000335 -0.005610
13.21438 12.80269 3.02655 0.003280 -0.000450 -0.001389
11.87970 12.77762 2.59907 0.009978 -0.001271 -0.002863
11.56009 12.34881 1.32734 0.001553 -0.004854 -0.010566
12.57005 12.32033 5.32162 -0.003369 0.000445 0.010343
12.62883 13.03267 6.60256 -0.006982 0.000103 0.011336
0.21229 0.48156 6.50197 -0.005495 -0.005738 -0.016008
0.68954 0.53588 5.07577 0.000526 -0.004094 -0.008926
0.63481 1.17107 7.63548 -0.002630 0.000562 -0.006093
13.33987 0.96465 8.81999 0.005295 0.001019 -0.008389
12.17570 0.20096 8.79737 0.002108 0.005934 -0.002315
11.80711 12.89053 7.70912 -0.007968 -0.004111 -0.014469
11.48249 0.30745 10.09242 -0.002184 0.003488 -0.000265
0.07197 1.49226 10.19945 0.008182 0.011456 -0.002703
11.95584 1.47192 12.24813 -0.007132 0.001798 0.002493
10.60643 1.48701 12.64634 -0.005453 -0.001214 0.005103
10.20944 1.93129 0.44525 0.007480 -0.010572 -0.016495
11.18508 2.39342 1.32969 0.000102 -0.001408 -0.002835
12.52941 2.36067 0.95416 0.004473 -0.004984 0.000111
12.93438 1.89074 13.16900 -0.008368 0.000400 0.004520
9.79522 3.38477 3.08740 -0.002698 0.000944 -0.006361
8.84873 4.02721 2.28208 -0.010367 0.008187 0.010257
7.78199 4.70863 2.87333 0.001736 -0.002087 -0.005082
7.65381 4.75141 4.25941 -0.000293 -0.001246 -0.011276
8.59666 4.09348 5.06169 0.000945 -0.002164 -0.004830
9.65716 3.40853 4.48293 -0.001815 0.002621 0.001165
5.42238 5.37998 5.42041 -0.011694 0.002344 0.001383
5.14984 6.52017 6.36759 -0.009070 0.008446 0.005368
6.26060 7.37276 6.35822 -0.006318 -0.006447 -0.006957
7.20210 6.88374 5.32946 0.003006 0.003086 -0.002827
6.41070 8.45050 7.22660 -0.003919 0.005710 0.004245
5.34223 8.65770 8.08677 0.001475 -0.005767 -0.005030
4.18662 7.87516 8.04557 -0.002909 0.007117 0.009561
4.05781 6.77344 7.19753 -0.002721 -0.002798 -0.005185
3.18551 8.50026 8.95513 -0.000515 -0.001514 0.000921
5.14608 9.75621 9.06161 -0.000432 -0.001668 -0.001578
3.08486 10.79004 10.02663 -0.006632 0.004241 0.003948
1.72234 10.94523 9.75065 -0.003497 0.005752 0.001323
1.05361 12.11534 10.09922 -0.001723 0.002000 -0.001991
1.75785 13.19489 10.63985 0.001030 -0.004548 -0.003238
3.08669 12.99741 11.03134 -0.011546 0.003595 -0.003966
3.74328 11.79906 10.75083 -0.007026 0.001499 0.000235
1.51565 3.64632 10.05449 0.000189 -0.008568 0.010910
0.11597 3.06725 10.20470 -0.008651 -0.000021 -0.017587
12.58969 3.59414 9.25108 0.006763 -0.005908 0.007047
12.98750 4.30923 8.17294 -0.011184 0.004684 -0.010808
0.92631 4.53415 7.86315 -0.001503 -0.004914 -0.001270
1.88213 4.19116 8.75679 -0.008676 0.000702 -0.014311
11.09843 5.87424 7.95964 0.001511 -0.004284 0.012593
10.88889 6.99854 7.04211 -0.003324 0.004031 0.010206
11.53281 6.71186 5.82967 0.003391 -0.004345 0.007879
12.32197 5.46819 6.01952 0.003165 -0.008496 0.001026
11.40544 7.53584 4.71399 -0.004686 0.004616 0.000726
10.64631 8.68208 4.92790 -0.002897 0.009040 -0.000794
10.12504 9.01592 6.17955 -0.010365 0.011082 0.009108
10.20443 8.18097 7.28198 0.001225 0.005386 -0.003027
9.34832 10.26488 6.05411 -0.001930 0.004136 0.006574
10.11160 9.66513 3.94897 -0.001747 0.004855 -0.000628
8.62497 11.69469 4.16853 0.004992 -0.000845 0.007800
7.83035 11.58208 3.02317 0.000523 0.002562 0.004778
7.03678 12.65354 2.61076 0.002492 -0.000703 0.001507
7.03903 0.37148 3.35539 0.001276 0.001124 0.003520
7.87832 0.49787 4.46815 0.005571 -0.010122 0.000121
8.67135 12.90751 4.86890 0.004435 -0.000806 0.007021
5.58744 1.72843 1.95785 0.003078 0.000897 0.011747
4.39890 2.45696 2.06380 0.006006 -0.001781 -0.001574
3.75635 2.86758 0.89837 -0.002871 0.002298 0.009620
4.31329 2.54724 13.11269 -0.008932 0.000439 0.004817
5.49738 1.81509 13.03124 -0.002392 -0.004819 -0.004309
6.13688 1.41253 0.71316 0.003492 -0.005092 0.009979
12.09572 6.88281 10.98602 0.001881 -0.009135 0.005939
3.39799 8.49275 1.84216 -0.004877 -0.006636 -0.004233
6.20851 2.14831 8.85160 -0.000117 0.007547 -0.000157
8.43253 7.44253 12.38143 -0.000445 -0.002436 -0.002129
13.39824 13.01831 4.42423 0.004538 -0.004392 -0.001009
12.30968 1.05123 10.93371 0.000123 0.003883 0.000010
6.73173 5.63238 4.91190 -0.003548 -0.004952 -0.006209
3.78851 9.66505 9.49541 -0.002379 0.002384 0.003299
12.06809 5.03936 7.36721 -0.000555 0.003310 0.004973
9.32113 10.57692 4.69115 -0.005934 0.007296 -0.005880
3.80165 11.09658 6.72779 0.003450 0.006625 0.001607
12.20799 4.86841 12.14721 0.006928 0.004382 0.006182
12.56337 8.98527 10.10926 0.000205 -0.000567 -0.002013
3.09979 6.24173 2.44574 -0.001079 0.005974 0.014011
3.32285 10.49201 0.60956 0.000940 0.001958 -0.000018
12.28899 11.47608 12.67067 -0.003460 -0.003672 0.016419
7.78677 1.04515 10.20054 -0.011473 0.014110 0.001334
4.82303 3.82855 7.99390 0.003988 -0.008450 -0.003208
9.78688 5.74142 13.30049 -0.003303 0.008812 0.000501
6.51836 8.42321 11.41691 0.013319 -0.012159 -0.002877
10.94166 2.76833 2.64172 0.006824 0.001552 0.012182
11.95893 11.28732 5.08266 -0.005834 -0.005260 -0.011566
1.51823 1.27130 4.57149 0.004215 -0.001627 0.001703
10.37256 13.31717 10.34505 0.003413 -0.002175 -0.011236
2.27873 3.71538 11.02478 0.008791 -0.004320 -0.012023
1.25919 1.01476 10.83699 0.007331 -0.011454 -0.003473
4.72174 4.43215 5.13197 -0.009187 -0.008864 -0.003648
8.19867 7.43959 4.88835 -0.009664 0.000042 0.003332
2.04528 8.10224 9.16452 0.004300 -0.005355 0.002182
5.95965 10.59528 9.40094 -0.002196 0.009540 0.006562
6.21031 1.44290 3.16085 0.004517 -0.004551 -0.009605
10.54595 5.66860 9.03908 0.001759 0.007326 0.008591
13.07172 4.90330 5.24304 0.007191 -0.002039 -0.012969
8.79470 10.88484 6.95893 0.000099 -0.003585 0.008715
10.25284 9.68301 2.74135 0.004576 0.000016 -0.014679
1.38130 9.91444 11.92320 0.000527 -0.002820 0.002581
1.04145 5.26606 0.46942 0.005137 0.004647 0.008547
5.23751 10.36280 2.41807 -0.004759 -0.002860 -0.006184
5.39807 11.62059 4.55222 0.009885 0.002807 -0.004726
2.22931 9.20982 6.20047 0.006084 0.006682 -0.000498
2.08085 7.93944 4.06934 -0.004244 0.005505 0.001367
6.51618 11.56589 6.71660 0.003922 -0.000059 -0.000135
7.53833 0.08420 7.72645 0.006943 -0.000290 0.007975
3.62844 1.72796 8.50801 0.006151 -0.003708 0.002129
2.60067 13.15437 7.50359 0.003901 0.000027 0.000638
5.40010 6.19659 9.70592 0.007037 -0.003959 -0.004950
8.96200 3.29749 11.87725 -0.003988 0.003500 0.004622
10.28658 7.69281 0.80094 -0.003225 -0.004439 0.001425
12.02900 9.43039 0.87348 0.000694 -0.003262 0.004118
10.17772 11.48625 11.06740 0.007146 -0.006928 0.002499
8.43981 9.74066 10.96066 0.003668 -0.000562 -0.008559
1.25166 11.84338 0.10010 -0.007894 -0.001467 0.000993
1.81496 12.53401 2.41841 0.006693 -0.000363 -0.001114
11.08257 13.06981 3.28203 0.002084 0.003690 0.001373
10.52064 12.28037 1.01066 -0.007735 -0.001728 -0.002380
1.49794 1.83393 7.60236 0.008782 0.002877 0.001902
10.94216 12.22505 7.74182 0.010441 0.003141 -0.004955
9.84001 1.11569 11.96850 -0.003158 -0.001306 0.005862
9.16171 1.89359 0.74203 0.007033 -0.001162 0.002563
13.28707 2.67941 1.67154 0.009985 -0.000811 0.000827
0.52115 1.85281 12.87808 -0.004921 -0.003980 -0.000786
8.98010 4.06429 1.20399 0.002374 -0.000892 0.005933
7.06367 5.24408 2.25057 0.004312 -0.003726 -0.004669
8.50613 4.14439 6.14924 -0.002748 0.000203 -0.003511
10.40829 2.90488 5.09313 -0.000014 0.001385 0.008061
7.28575 9.09989 7.23486 -0.004802 0.002284 0.004161
3.16120 6.15789 7.17954 -0.000999 0.000622 -0.001786
1.14885 10.14393 9.29217 -0.007604 0.001766 0.001815
13.45528 12.13945 9.97003 0.004723 0.001183 -0.002988
3.61559 0.32905 11.54672 -0.002916 -0.000178 -0.003322
4.78258 11.67886 11.04405 -0.001926 -0.001110 0.005544
13.25344 3.36379 11.24835 0.004065 0.005645 0.000621
11.53329 3.42428 9.45616 0.005976 0.007999 -0.007910
1.20036 5.01112 6.92177 -0.005266 0.000523 -0.005446
2.93453 4.40652 8.57863 0.010056 -0.000127 -0.008497
11.83774 7.28534 3.74514 0.004111 -0.004374 -0.013126
9.75493 8.42761 8.24406 -0.003648 -0.001832 0.006446
7.80782 10.64368 2.46957 -0.000979 -0.001539 0.004032
6.38196 12.53729 1.74855 0.000529 -0.000065 -0.004981
7.86558 1.43468 5.02189 -0.000872 -0.004734 -0.007405
9.30295 13.00302 5.74989 -0.003130 0.001593 0.005368
4.01028 2.70682 3.05228 0.012230 -0.003569 -0.000230
2.83728 3.45074 0.97635 0.005159 0.001497 0.003999
5.91560 1.53756 12.06349 -0.005456 -0.003086 0.001127
7.07372 0.86263 0.63430 0.000207 -0.003437 0.001754
11.31088 6.63144 10.37661 0.000131 -0.005517 -0.002954
3.79319 2.87216 12.21344 -0.007229 -0.000400 -0.001158
-----------------------------------------------------------------------------------
total drift: -0.027561 -0.044986 0.014688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5200774298 eV
energy without entropy= -1428.5688983289 energy(sigma->0) = -1428.53635106
d Force = 0.3430652E-03[ 0.252E-03, 0.434E-03] d Energy = 0.3461247E-03-0.306E-05
d Force =-0.1390107E+00[-0.139E+00,-0.139E+00] d Ewald =-0.1390103E+00-0.393E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000346 1 .order -0.000343 -0.000434 -0.000252
(g-gl).g = 0.150E-02 g.g = 0.165E-02 gl.gl = 0.142E-02
g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.125E-04
gamma = 1.05689
trial = 0.26073
opt step = 0.62372 (harmonic = 0.62372) maximal distance =0.00145067
next E = -1428.520250 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3418958E-05 (-0.1035556E-01)
number of electron 692.0000034 magnetization
augmentation part 29.5098701 magnetization
free energy = -0.142852007858E+04 energy without entropy= -0.142856896550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1798012E-03 (-0.2270931E-03)
number of electron 692.0000034 magnetization
augmentation part 29.5096439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
0.9862
free energy = -0.142852025838E+04 energy without entropy= -0.142856920007E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.8068193E-05 (-0.6508207E-05)
number of electron 692.0000034 magnetization
augmentation part 29.5096439 magnetization
free energy = -0.142852025032E+04 energy without entropy= -0.142856920419E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1289 2 -55.2149 3 -55.2334 4 -57.1478 5 -55.0752
6 -55.2812 7 -55.2978 8 -55.1825 9 -57.2207 10 -57.2417
11 -55.3388 12 -54.4202 13 -54.2992 14 -55.8520 15 -54.3553
16 -54.4695 17 -55.6662 18 -54.2433 19 -54.3425 20 -55.3919
21 -54.3974 22 -54.2349 23 -57.4105 24 -55.5200 25 -55.5158
26 -57.4533 27 -55.4188 28 -55.5247 29 -55.4893 30 -55.3400
31 -57.3852 32 -57.4342 33 -55.3064 34 -54.1086 35 -54.0578
36 -55.4165 37 -53.8665 38 -54.1286 39 -55.5634 40 -54.1295
41 -54.2944 42 -55.2439 43 -54.2564 44 -54.1144 45 -57.2921
46 -55.3187 47 -55.4006 48 -57.2891 49 -55.2685 50 -55.4712
51 -55.2408 52 -55.1864 53 -56.9307 54 -57.4807 55 -55.3602
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3804.86028 68.68712 -2984.73694 -192.13738 2251.54000 1107.67498
Hartree 6002.93647 9644.42746 6511.97289 -314.61019 1146.73893 191.95244
E(xc) -2772.62874 -2774.52083 -2772.27031 0.99047 5.78622 4.93058
Local -10832.93661-18440.02865-12220.06656 533.31034 -3327.11849 -1219.63144
n-local -1260.11976 -1258.72121 -1258.11847 -8.04080 -0.08818 -5.04582
augment 137.04406 139.33182 140.82503 -0.36658 2.29694 0.26347
Kinetic 11610.41517 11704.53410 11664.05474 -17.64841 -80.19299 -76.87208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8506045 -15.9910962 -18.0405403 1.4974627 -1.0375769 3.2721371
in kB -13.0110620 -10.4813506 -11.8246570 0.9815107 -0.6800789 2.1447195
external PRESSURE = -11.7723566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.919E+01 0.488E+01 0.599E+02 0.757E-12 0.615E-12 0.110E-12 -.923E+01 -.496E+01 -.599E+02 0.202E-01 0.267E-01 -.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63426 5.99012 11.90352 0.006239 -0.005657 0.009886
0.32928 6.68883 12.47047 -0.010631 -0.008464 -0.004379
0.41623 7.96391 11.89335 -0.005964 -0.003358 -0.002266
12.80769 8.07905 10.89409 0.013792 0.004411 0.008292
1.33946 8.90699 12.33092 -0.005749 -0.013754 0.000267
2.15197 8.49020 13.37888 -0.001844 0.004601 -0.000833
2.04422 7.20645 0.46741 -0.001156 -0.007268 0.004613
1.13679 6.25386 0.01880 0.000571 0.006801 0.000935
2.89707 7.17434 1.68339 -0.001725 -0.010583 0.004382
3.01431 9.31923 0.74944 0.008626 0.004065 0.005404
3.66476 9.06827 3.11569 -0.002816 0.007102 0.015082
4.60068 10.09122 3.25713 -0.009459 -0.004604 0.007271
4.68862 10.80104 4.45604 0.008159 0.013768 0.007918
3.83663 10.46898 5.50718 -0.010639 -0.013598 -0.007789
2.90679 9.42940 5.37445 0.001856 0.003210 -0.006062
2.82158 8.73039 4.18373 -0.001780 0.008303 0.010610
4.48452 12.27078 7.02717 0.003031 0.011463 0.009972
5.87278 12.37186 7.06225 -0.005530 0.004482 -0.000918
6.45495 0.02956 7.63807 0.000605 -0.001362 0.002451
5.64646 1.03889 8.16361 -0.012401 -0.012802 -0.004277
4.25344 0.94532 8.08412 0.009123 -0.007428 -0.002274
3.67869 13.29457 7.51287 0.000346 0.015575 0.003050
7.20459 2.06069 9.86039 0.000257 -0.005275 0.003063
7.32498 3.43094 10.43186 -0.001869 -0.003019 -0.000333
6.36580 4.24588 9.82222 0.005915 0.007965 0.010640
5.67823 3.44987 8.78315 0.001567 0.002547 -0.001066
6.16217 5.57683 10.17583 0.002880 -0.001000 -0.004342
7.03658 6.05904 11.14190 0.009033 0.007087 0.006268
8.01541 5.25164 11.72737 -0.001111 -0.000108 -0.001997
8.18449 3.90676 11.41637 -0.003871 0.007642 0.003722
8.86880 6.10452 12.58261 -0.003439 -0.008356 -0.007377
7.23062 7.45252 11.62774 -0.010140 0.010583 -0.011974
9.29352 8.56277 12.57729 -0.010061 -0.007523 -0.006479
10.26340 8.50251 0.07990 0.005126 0.004952 0.000419
11.25368 9.47553 0.11045 0.012507 -0.001124 0.016003
11.25799 10.53205 12.67512 0.001935 0.003823 -0.013110
10.22278 10.63681 11.74629 -0.001227 0.000152 -0.005502
9.24237 9.65118 11.69159 0.000871 0.008059 -0.015667
12.58361 11.97140 0.45580 0.013196 0.003223 -0.006892
0.45357 12.10244 0.79574 -0.021676 -0.000076 0.008512
0.77294 12.50115 2.09954 0.012933 -0.001340 -0.005275
13.21484 12.80271 3.02640 -0.005071 -0.000646 -0.005593
11.88004 12.77771 2.59898 0.011324 -0.004399 -0.009299
11.56001 12.34876 1.32723 0.004922 -0.001929 -0.002006
12.56996 12.32040 5.32142 -0.006566 -0.004075 0.008337
12.62871 13.03271 6.60246 -0.002577 0.000307 0.003286
0.21231 0.48149 6.50165 -0.005072 -0.004378 -0.014973
0.68973 0.53566 5.07535 -0.000027 -0.002741 -0.006325
0.63484 1.17104 7.63510 -0.000703 0.000884 -0.005180
13.33999 0.96476 8.81984 0.009741 0.003558 -0.017731
12.17592 0.20115 8.79728 -0.001695 0.002974 -0.003967
11.80721 12.89065 7.70914 -0.010584 -0.005357 -0.014099
11.48281 0.30770 10.09239 -0.013313 -0.003459 -0.004409
0.07216 1.49257 10.19899 0.004733 0.002964 0.002359
11.95539 1.47178 12.24825 0.003654 -0.002500 -0.015004
10.60625 1.48681 12.64650 -0.014882 -0.003801 -0.000306
10.20959 1.93109 0.44535 0.007484 -0.007343 -0.007723
11.18551 2.39313 1.32971 -0.014875 0.002545 0.005143
12.52962 2.36037 0.95399 0.011925 -0.000619 0.010166
12.93411 1.89041 13.16873 -0.004578 0.000574 0.006651
9.79514 3.38487 3.08770 0.005304 -0.004722 -0.017135
8.84886 4.02710 2.28208 -0.011025 0.008708 0.008789
7.78199 4.70845 2.87301 -0.004020 0.003184 -0.005947
7.65366 4.75127 4.25897 -0.007386 0.004311 -0.001219
8.59636 4.09346 5.06146 -0.003095 0.001020 0.007297
9.65698 3.40859 4.48311 0.009659 -0.004462 0.006524
5.42213 5.38021 5.42025 -0.025366 -0.016539 -0.002730
5.14946 6.52020 6.36736 -0.008319 0.014183 0.010282
6.26032 7.37267 6.35801 -0.007334 -0.000294 -0.003109
7.20185 6.88374 5.32921 0.002679 0.000859 -0.002740
6.41037 8.45039 7.22646 -0.004107 0.010318 0.011102
5.34208 8.65786 8.08713 0.002257 -0.014586 -0.015001
4.18641 7.87535 8.04599 0.001850 -0.001207 0.000382
4.05764 6.77366 7.19766 -0.008924 -0.005092 -0.005110
3.18545 8.50019 8.95550 -0.020995 -0.001976 0.008200
5.14571 9.75615 9.06187 0.009642 0.011392 0.002947
3.08441 10.78994 10.02683 -0.010521 0.011348 0.005036
1.72180 10.94539 9.75060 0.002660 -0.003242 -0.000253
1.05329 12.11562 10.09901 -0.003787 -0.002720 -0.003005
1.75769 13.19498 10.63960 0.001006 -0.005176 -0.004358
3.08640 12.99751 11.03120 -0.006126 0.004065 -0.001267
3.74296 11.79903 10.75094 -0.005784 0.001570 0.001182
1.51593 3.64614 10.05424 -0.020955 -0.006681 -0.026043
0.11601 3.06729 10.20404 -0.003689 -0.002376 -0.003747
12.58986 3.59416 9.25090 -0.004083 0.003054 -0.008369
12.98736 4.30946 8.17243 -0.002917 -0.009774 0.010169
0.92635 4.53419 7.86266 -0.008101 -0.007605 0.003464
1.88213 4.19109 8.75621 -0.012106 -0.001204 -0.010274
11.09870 5.87459 7.95984 0.000813 -0.005489 0.014938
10.88902 6.99887 7.04232 -0.001218 -0.002181 0.007743
11.53280 6.71207 5.82982 0.006395 -0.007136 0.007759
12.32214 5.46839 6.01922 -0.016940 0.000573 0.029309
11.40538 7.53584 4.71414 -0.006075 0.005848 -0.000524
10.64625 8.68199 4.92788 -0.005872 0.012583 0.007192
10.12494 9.01595 6.17957 -0.008453 0.007201 0.007784
10.20430 8.18111 7.28204 0.002559 0.004724 -0.002331
9.34834 10.26471 6.05403 -0.015886 0.021329 0.032402
10.11166 9.66510 3.94933 0.001025 0.005893 -0.035450
8.62489 11.69478 4.16887 0.005229 -0.006065 0.004167
7.83035 11.58204 3.02345 -0.001625 -0.001145 -0.000874
7.03686 12.65355 2.61067 -0.000677 -0.011525 -0.008774
7.03933 0.37126 3.35525 -0.003576 0.011942 0.006562
7.87833 0.49790 4.46812 0.006793 -0.005373 0.004233
8.67120 12.90758 4.86915 0.011946 0.003335 0.017213
5.58790 1.72811 1.95825 -0.010181 0.008951 -0.005168
4.39920 2.45683 2.06408 0.013940 -0.006215 -0.009673
3.75652 2.86749 0.89865 -0.001549 0.001292 0.020009
4.31311 2.54700 13.11305 -0.012414 0.002707 -0.004642
5.49708 1.81481 13.03152 0.003251 -0.007692 -0.006456
6.13692 1.41223 0.71319 0.001987 -0.004469 0.016831
12.09609 6.88259 10.98621 0.004548 -0.013668 0.011762
3.39749 8.49284 1.84238 -0.004049 -0.000903 -0.011933
6.20857 2.14814 8.85174 -0.000651 0.024890 0.003996
8.43258 7.44275 12.38118 0.009952 -0.004870 0.004641
13.39844 13.01842 4.42395 -0.002761 -0.014468 0.005306
12.30961 1.05114 10.93344 0.008666 0.016593 0.014997
6.73138 5.63249 4.91165 -0.000975 -0.014334 -0.011865
3.78818 9.66506 9.49590 0.001165 -0.004553 -0.002625
12.06817 5.03959 7.36744 -0.007246 0.013048 -0.010284
9.32111 10.57691 4.69139 -0.006069 0.008027 -0.012011
3.80182 11.09694 6.72769 0.001665 0.001387 -0.001665
12.20852 4.86817 12.14798 0.008785 0.014086 0.002563
12.56419 8.98515 10.10979 -0.003796 0.001255 -0.005821
3.09919 6.24180 2.44609 -0.000756 0.013439 0.010033
3.32276 10.49221 0.60908 -0.002135 -0.011646 0.004325
12.28888 11.47591 12.67070 -0.003853 -0.005365 0.013033
7.78635 1.04497 10.20073 -0.011394 0.020015 0.003051
4.82329 3.82892 7.99395 0.009218 -0.014025 0.000704
9.78669 5.74113 13.30050 -0.003127 0.014047 0.001723
6.51886 8.42359 11.41650 0.022447 -0.027849 0.000085
10.94176 2.76835 2.64199 0.008892 -0.000106 0.005815
11.95859 11.28741 5.08249 0.000664 0.003039 -0.011259
1.51839 1.27077 4.57059 0.006413 0.001753 0.006340
10.37275 13.31749 10.34511 0.004427 -0.003458 -0.013769
2.27893 3.71481 11.02386 0.031155 -0.002352 0.019354
1.25934 1.01481 10.83636 0.004125 -0.002467 -0.000176
4.72119 4.43216 5.13216 0.003560 0.005406 -0.001416
8.19856 7.43916 4.88796 -0.007224 0.004853 0.004517
2.04497 8.10224 9.16509 0.020768 -0.002160 -0.002749
5.95940 10.59539 9.40092 -0.008267 0.004668 0.005611
6.21072 1.44296 3.16081 0.011033 -0.010821 -0.002148
10.54635 5.66907 9.03944 0.001760 0.007428 0.006101
13.07161 4.90321 5.24332 0.021499 -0.011220 -0.031990
8.79468 10.88487 6.95924 0.011406 -0.017241 -0.011109
10.25320 9.68285 2.74136 -0.000830 0.001933 0.013515
1.38138 9.91447 11.92332 0.001176 0.001267 0.001360
1.04144 5.26589 0.46987 0.005281 0.002145 0.010433
5.23704 10.36253 2.41792 0.000151 -0.001011 -0.013116
5.39857 11.62033 4.55168 0.008506 0.002092 -0.004732
2.22957 9.21006 6.20045 0.002931 0.006578 0.004092
2.08047 7.93982 4.06966 -0.008689 0.000508 0.000438
6.51623 11.56618 6.71664 0.005455 -0.003118 -0.000861
7.53845 0.08386 7.72688 0.008250 0.000621 0.008402
3.62872 1.72790 8.50825 0.002131 0.000417 0.004404
2.60083 13.15484 7.50377 -0.000679 -0.002566 0.000137
5.40043 6.19706 9.70566 0.007135 -0.004825 -0.004924
8.96185 3.29713 11.87752 -0.005401 0.005036 0.003610
10.28625 7.69251 0.80095 -0.003401 0.002078 -0.004451
12.02920 9.43010 0.87393 -0.008386 -0.001762 -0.005416
10.17831 11.48641 11.06713 0.008044 -0.012628 0.007408
8.44003 9.74083 10.95982 0.010605 -0.002084 -0.001549
1.25131 11.84316 0.10009 -0.000734 -0.003749 -0.006545
1.81536 12.53384 2.41782 0.004089 -0.000149 -0.001924
11.08299 13.06992 3.28194 0.001058 0.004576 0.002940
10.52053 12.28041 1.01093 -0.010400 -0.001947 -0.003337
1.49823 1.83357 7.60158 0.007662 0.003676 0.003767
10.94225 12.22515 7.74211 0.011000 0.003668 -0.005443
9.83965 1.11546 11.96872 -0.000670 -0.000063 0.007691
9.16192 1.89365 0.74249 0.007802 -0.001686 0.001811
13.28744 2.67931 1.67149 0.005185 -0.003894 -0.005745
0.52076 1.85232 12.87749 -0.003615 -0.003760 -0.000954
8.98045 4.06414 1.20404 0.002834 -0.001162 0.005141
7.06356 5.24415 2.25046 0.006931 -0.006052 -0.005389
8.50553 4.14472 6.14919 -0.001843 -0.000765 -0.010222
10.40855 2.90489 5.09332 -0.009059 0.006918 0.003195
7.28558 9.09970 7.23482 -0.006775 0.001107 0.003431
3.16073 6.15818 7.17973 0.004700 0.003994 -0.001819
1.14836 10.14377 9.29218 -0.005135 0.007560 0.004602
13.45495 12.13975 9.96977 0.005645 0.001775 -0.002610
3.61515 0.32945 11.54655 -0.004043 -0.004289 -0.005506
4.78234 11.67874 11.04437 -0.006382 -0.000710 0.003990
13.25341 3.36352 11.24780 0.004790 0.007188 0.000408
11.53326 3.42442 9.45627 0.013357 0.009227 -0.009547
1.20016 5.01108 6.92141 -0.002042 0.003400 -0.010728
2.93432 4.40653 8.57776 0.015184 0.000071 -0.008187
11.83746 7.28520 3.74540 0.006430 -0.005316 -0.017668
9.75478 8.42752 8.24411 -0.004634 -0.000378 0.007501
7.80766 10.64344 2.46977 0.000240 0.004230 0.008455
6.38199 12.53706 1.74801 0.008419 0.002170 0.006622
7.86549 1.43509 5.02165 -0.000785 -0.011880 -0.010843
9.30278 13.00343 5.75046 -0.008254 -0.000779 -0.002592
4.01081 2.70677 3.05240 0.009446 -0.001644 0.005974
2.83776 3.45093 0.97720 0.002303 0.002537 0.002291
5.91550 1.53728 12.06381 -0.007632 -0.002490 0.001531
7.07374 0.86238 0.63407 0.000953 -0.003646 0.001020
11.31124 6.63102 10.37680 0.001409 -0.004312 -0.002821
3.79288 2.87189 12.21369 -0.004765 -0.001654 0.003030
-----------------------------------------------------------------------------------
total drift: -0.019908 -0.044965 0.017347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5202503164 eV
energy without entropy= -1428.5692041949 energy(sigma->0) = -1428.53656828
d Force = 0.1677134E-03[-0.160E-04, 0.351E-03] d Energy = 0.1728866E-03-0.517E-05
d Force =-0.1942536E+00[-0.195E+00,-0.194E+00] d Ewald =-0.1942546E+00 0.978E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2169210E-03 (-0.4739924E-02)
number of electron 692.0000033 magnetization
augmentation part 29.5103312 magnetization
free energy = -0.142852047531E+04 energy without entropy= -0.142856942171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7915957E-04 (-0.9993587E-04)
number of electron 692.0000033 magnetization
augmentation part 29.5103512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
1.0134
free energy = -0.142852055447E+04 energy without entropy= -0.142856950573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3504756E-05 (-0.2722440E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5103512 magnetization
free energy = -0.142852055096E+04 energy without entropy= -0.142856951942E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1287 2 -55.2144 3 -55.2330 4 -57.1476 5 -55.0747
6 -55.2806 7 -55.2972 8 -55.1819 9 -57.2205 10 -57.2417
11 -55.3384 12 -54.4199 13 -54.2992 14 -55.8517 15 -54.3551
16 -54.4693 17 -55.6655 18 -54.2427 19 -54.3421 20 -55.3913
21 -54.3966 22 -54.2343 23 -57.4103 24 -55.5196 25 -55.5154
26 -57.4527 27 -55.4186 28 -55.5246 29 -55.4893 30 -55.3400
31 -57.3852 32 -57.4346 33 -55.3066 34 -54.1091 35 -54.0584
36 -55.4172 37 -53.8668 38 -54.1293 39 -55.5636 40 -54.1292
41 -54.2944 42 -55.2437 43 -54.2562 44 -54.1144 45 -57.2925
46 -55.3189 47 -55.4005 48 -57.2886 49 -55.2684 50 -55.4711
51 -55.2406 52 -55.1863 53 -56.9303 54 -57.4811 55 -55.3603
56 -54.1938 57 -54.2823 58 -55.6871 59 -54.1659 60 -54.2615
61 -55.9651 62 -54.3704 63 -54.5458 64 -55.3873 65 -54.6564
66 -54.4988 67 -57.2015 68 -55.3768 69 -55.3798 70 -57.2698
71 -55.2214 72 -55.3242 73 -55.3689 74 -55.2999 75 -57.3096
76 -57.1597 77 -55.2905 78 -54.1522 79 -54.2076 80 -55.7356
81 -54.1215 82 -54.1727 83 -56.4325 84 -55.0108 85 -55.0153
86 -56.0288 87 -55.1688 88 -54.6048 89 -57.8533 90 -55.5869
91 -55.5940 92 -57.7048 93 -55.3999 94 -55.4281 95 -55.4097
96 -55.3882 97 -57.3348 98 -57.2797 99 -55.4387 100 -54.5327
101 -54.4191 102 -55.8504 103 -54.3020 104 -54.5094 105 -55.4485
106 -53.7748 107 -53.8364 108 -53.6436 109 -53.9663 110 -54.0323
111 -70.2534 112 -70.5982 113 -70.8933 114 -70.8538 115 -70.6758
116 -70.5554 117 -70.5822 118 -70.6804 119 -71.1716 120 -70.7839
121 -77.2434 122 -75.8226 123 -75.7906 124 -75.9215 125 -75.9799
126 -76.8455 127 -76.0817 128 -76.1739 129 -76.1277 130 -76.1367
131 -77.2941 132 -76.0735 133 -75.9240 134 -75.5143 135 -75.7372
136 -77.1791 137 -75.8327 138 -76.0069 139 -75.9983 140 -75.8685
141 -77.1132 142 -76.6720 143 -76.4284 144 -76.0473 145 -75.9691
146 -37.9368 147 -38.0879 148 -37.6066 149 -37.6126 150 -37.7344
151 -37.7465 152 -37.4647 153 -37.4903 154 -37.7310 155 -37.6341
156 -38.3899 157 -38.1997 158 -37.2649 159 -37.3906 160 -36.9378
161 -37.2617 162 -37.3199 163 -37.4059 164 -37.5626 165 -37.4260
166 -38.2716 167 -38.0990 168 -37.2385 169 -37.7064 170 -37.3979
171 -37.4223 172 -37.6053 173 -37.7083 174 -38.0206 175 -37.8537
176 -38.1640 177 -38.2512 178 -37.2494 179 -37.6628 180 -37.3543
181 -37.1835 182 -37.8541 183 -38.0924 184 -38.1718 185 -37.7291
186 -38.3173 187 -38.3505 188 -37.6851 189 -37.7269 190 -37.5804
191 -37.7962 192 -36.8669 193 -37.0259 194 -37.3228 195 -37.5609
196 -39.8338 197 -36.8067
E-fermi : -0.3763 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9666 2.00000
2 -22.6645 2.00000
3 -22.6342 2.00000
4 -22.6236 2.00000
5 -22.6045 2.00000
6 -22.5528 2.00000
7 -22.5334 2.00000
8 -22.5149 2.00000
9 -22.4448 2.00000
10 -22.4231 2.00000
11 -22.3869 2.00000
12 -22.3717 2.00000
13 -22.3356 2.00000
14 -22.2620 2.00000
15 -22.2014 2.00000
16 -22.0837 2.00000
17 -22.0651 2.00000
18 -21.9589 2.00000
19 -21.9106 2.00000
20 -21.8697 2.00000
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22 -21.8421 2.00000
23 -21.7830 2.00000
24 -21.7165 2.00000
25 -21.4731 2.00000
26 -20.2536 2.00000
27 -19.9280 2.00000
28 -19.8623 2.00000
29 -19.8518 2.00000
30 -19.7600 2.00000
31 -19.7224 2.00000
32 -19.7057 2.00000
33 -19.6895 2.00000
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35 -19.3585 2.00000
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63 -14.7309 2.00000
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94 -11.7166 2.00000
95 -11.6936 2.00000
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97 -11.4388 2.00000
98 -11.4286 2.00000
99 -11.3021 2.00000
100 -11.1847 2.00000
101 -11.1531 2.00000
102 -11.0504 2.00000
103 -11.0230 2.00000
104 -10.9781 2.00000
105 -10.9513 2.00000
106 -10.8806 2.00000
107 -10.8170 2.00000
108 -10.6701 2.00000
109 -10.6278 2.00000
110 -10.5492 2.00000
111 -10.5245 2.00000
112 -10.5081 2.00000
113 -10.3986 2.00000
114 -10.3546 2.00000
115 -10.3125 2.00000
116 -10.2507 2.00000
117 -10.2456 2.00000
118 -10.1784 2.00000
119 -10.1634 2.00000
120 -10.0791 2.00000
121 -10.0330 2.00000
122 -9.9843 2.00000
123 -9.8991 2.00000
124 -9.7790 2.00000
125 -9.6905 2.00000
126 -9.5510 2.00000
127 -9.4498 2.00000
128 -9.3967 2.00000
129 -9.3060 2.00000
130 -9.1963 2.00000
131 -9.1538 2.00000
132 -9.0958 2.00000
133 -9.0762 2.00000
134 -9.0222 2.00000
135 -8.9266 2.00000
136 -8.8388 2.00000
137 -8.7982 2.00000
138 -8.7820 2.00000
139 -8.7639 2.00000
140 -8.6854 2.00000
141 -8.6720 2.00000
142 -8.4442 2.00000
143 -8.3804 2.00000
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145 -8.2615 2.00000
146 -8.1199 2.00000
147 -8.0830 2.00000
148 -8.0568 2.00000
149 -7.9916 2.00000
150 -7.8876 2.00000
151 -7.8393 2.00000
152 -7.8205 2.00000
153 -7.7764 2.00000
154 -7.7674 2.00000
155 -7.6919 2.00000
156 -7.6463 2.00000
157 -7.6025 2.00000
158 -7.5482 2.00000
159 -7.5029 2.00000
160 -7.4022 2.00000
161 -7.3680 2.00000
162 -7.3211 2.00000
163 -7.2765 2.00000
164 -7.1922 2.00000
165 -7.1752 2.00000
166 -7.1382 2.00000
167 -7.1186 2.00000
168 -7.1011 2.00000
169 -7.0942 2.00000
170 -7.0798 2.00000
171 -7.0319 2.00000
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174 -6.9821 2.00000
175 -6.9431 2.00000
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177 -6.8898 2.00000
178 -6.8675 2.00000
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190 -6.5496 2.00000
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196 -6.3573 2.00000
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198 -6.3331 2.00000
199 -6.3136 2.00000
200 -6.2703 2.00000
201 -6.2480 2.00000
202 -6.2069 2.00000
203 -6.1730 2.00000
204 -6.1579 2.00000
205 -6.1247 2.00000
206 -6.1026 2.00000
207 -6.0833 2.00000
208 -6.0741 2.00000
209 -6.0269 2.00000
210 -6.0080 2.00000
211 -5.9813 2.00000
212 -5.9711 2.00000
213 -5.9262 2.00000
214 -5.9201 2.00000
215 -5.8924 2.00000
216 -5.8810 2.00000
217 -5.8673 2.00000
218 -5.8445 2.00000
219 -5.8261 2.00000
220 -5.8031 2.00000
221 -5.7760 2.00000
222 -5.7455 2.00000
223 -5.7334 2.00000
224 -5.6879 2.00000
225 -5.6685 2.00000
226 -5.6613 2.00000
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229 -5.5517 2.00000
230 -5.5274 2.00000
231 -5.5081 2.00000
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233 -5.4929 2.00000
234 -5.4390 2.00000
235 -5.4271 2.00000
236 -5.3742 2.00000
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238 -5.3328 2.00000
239 -5.3041 2.00000
240 -5.2816 2.00000
241 -5.2597 2.00000
242 -5.2310 2.00000
243 -5.2158 2.00000
244 -5.1847 2.00000
245 -5.1624 2.00000
246 -5.1544 2.00000
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248 -5.0783 2.00000
249 -5.0670 2.00000
250 -5.0546 2.00000
251 -5.0308 2.00000
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253 -4.9539 2.00000
254 -4.9424 2.00000
255 -4.9130 2.00000
256 -4.8930 2.00000
257 -4.8268 2.00000
258 -4.8155 2.00000
259 -4.7939 2.00000
260 -4.7604 2.00000
261 -4.7463 2.00000
262 -4.7112 2.00000
263 -4.6703 2.00000
264 -4.6191 2.00000
265 -4.6030 2.00000
266 -4.5370 2.00000
267 -4.4662 2.00000
268 -4.3776 2.00000
269 -4.3182 2.00000
270 -4.2907 2.00000
271 -4.2673 2.00000
272 -4.1250 2.00000
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274 -4.0872 2.00000
275 -4.0589 2.00000
276 -3.9715 2.00000
277 -3.9669 2.00000
278 -3.8463 2.00000
279 -3.7913 2.00000
280 -3.6893 2.00000
281 -3.5847 2.00000
282 -3.5466 2.00000
283 -3.4298 2.00000
284 -3.4212 2.00000
285 -3.4025 2.00000
286 -3.3848 2.00000
287 -3.2459 2.00000
288 -3.1125 2.00000
289 -3.0401 2.00000
290 -2.9644 2.00000
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300 -2.6580 2.00000
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342 -0.8714 2.00258
343 -0.7015 2.04372
344 -0.6263 2.07072
345 -0.5354 1.97789
346 -0.5122 1.90509
347 0.5125 -0.00000
348 0.6127 -0.00000
349 0.8060 -0.00000
350 0.8700 -0.00000
351 1.0450 -0.00000
352 1.1753 -0.00000
353 1.6266 -0.00000
354 1.6442 -0.00000
355 1.7977 -0.00000
356 1.8202 -0.00000
357 1.8707 -0.00000
358 1.9347 -0.00000
359 1.9519 -0.00000
360 2.1348 -0.00000
361 2.2012 -0.00000
362 2.7047 -0.00000
363 2.9408 -0.00000
364 3.0402 -0.00000
365 3.0533 -0.00000
366 3.0995 -0.00000
367 3.1927 -0.00000
368 3.2155 -0.00000
369 3.2499 -0.00000
370 3.3303 -0.00000
371 3.3447 -0.00000
372 3.3819 -0.00000
373 3.4077 -0.00000
374 3.5021 -0.00000
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380 3.8012 -0.00000
381 3.8411 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.451 -0.031 -0.316 -0.105 -0.003 -0.070
-4.353 2.230 0.285 0.052 0.241 0.067 0.003 0.046
-0.451 0.285 1.884 -0.200 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.200 1.398 0.208 -0.039 0.119 0.027
-0.316 0.241 0.248 0.208 1.527 0.035 0.027 0.131
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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 900.29908 900.29908 900.29908
Ewald -3805.24713 68.84961 -2984.20030 -191.66484 2250.85589 1108.67766
Hartree 6002.67110 9644.47341 6512.48661 -314.24715 1146.44885 192.57495
E(xc) -2772.63807 -2774.52862 -2772.27744 0.99063 5.78465 4.93143
Local -10832.25020-18440.19532-12221.14414 532.46984 -3326.20592 -1221.23708
n-local -1260.12793 -1258.73234 -1258.13010 -8.04764 -0.08368 -5.05285
augment 137.04460 139.33256 140.82804 -0.36536 2.29835 0.26457
Kinetic 11610.47970 11704.58418 11664.11068 -17.61733 -80.13778 -76.82483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7688433 -15.9174462 -18.0275642 1.5181525 -1.0396422 3.3338430
in kB -12.9574718 -10.4330768 -11.8161519 0.9950718 -0.6814326 2.1851646
external PRESSURE = -11.7355668 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.920E+01 0.488E+01 0.599E+02 -.318E-12 -.237E-11 -.143E-11 -.918E+01 -.494E+01 -.599E+02 -.403E-01 0.169E-01 0.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63452 5.99001 11.90392 0.007960 0.001316 0.006810
0.32940 6.68880 12.47087 -0.010690 -0.007524 -0.005559
0.41641 7.96391 11.89372 -0.011282 -0.009195 -0.005054
12.80808 8.07893 10.89444 0.007609 0.004348 0.002277
1.33948 8.90700 12.33105 -0.002875 -0.010599 0.001289
2.15191 8.49015 13.37897 0.000800 0.004768 0.002191
2.04417 7.20636 0.46762 0.000768 -0.001592 0.003707
1.13686 6.25378 0.01918 -0.002080 0.004737 -0.000981
2.89683 7.17441 1.68363 -0.002835 -0.008895 0.001381
3.01420 9.31937 0.74947 0.005092 -0.005248 0.002808
3.66434 9.06840 3.11576 -0.001338 0.005536 0.011051
4.60040 10.09117 3.25701 -0.005628 0.000272 0.009446
4.68876 10.80117 4.45589 0.003061 0.008170 0.007495
3.83664 10.46910 5.50705 -0.004318 -0.006437 -0.006661
2.90682 9.42964 5.37441 -0.000837 0.001321 -0.004288
2.82132 8.73056 4.18382 -0.002362 0.009227 0.010360
4.48457 12.27102 7.02716 0.001707 0.008562 0.009238
5.87276 12.37196 7.06234 -0.000995 0.004253 -0.001337
6.45505 0.02953 7.63833 0.000417 -0.001459 0.001765
5.64647 1.03884 8.16376 -0.005428 -0.009559 -0.002416
4.25359 0.94527 8.08426 0.005477 -0.003225 -0.000453
3.67874 13.29472 7.51299 0.000971 0.013014 0.001214
7.20446 2.06070 9.86060 -0.005550 0.004017 -0.001240
7.32489 3.43094 10.43191 0.003056 0.000552 0.005385
6.36594 4.24607 9.82227 0.003737 0.002925 0.006622
5.67840 3.44991 8.78318 0.001744 0.005314 0.000390
6.16229 5.57701 10.17568 0.007560 0.000446 -0.000149
7.03679 6.05915 11.14184 0.004032 0.004721 0.001308
8.01542 5.25159 11.72734 -0.000102 0.004198 -0.000412
8.18448 3.90673 11.41647 -0.005514 0.004416 0.002041
8.86875 6.10456 12.58259 -0.002377 -0.008802 -0.007560
7.23084 7.45265 11.62756 -0.001146 -0.003034 -0.010406
9.29360 8.56286 12.57704 -0.007242 -0.005333 -0.006116
10.26340 8.50253 0.07985 0.004988 0.003269 0.001936
11.25382 9.47547 0.11063 0.006223 -0.001427 0.010338
11.25801 10.53194 12.67508 0.004064 0.000272 -0.006959
10.22299 10.63674 11.74611 -0.000030 0.002032 -0.006872
9.24256 9.65130 11.69113 -0.001646 0.000372 -0.011698
12.58352 11.97129 0.45561 0.008382 0.005436 0.001171
0.45332 12.10236 0.79567 -0.011040 -0.000959 0.005050
0.77321 12.50112 2.09927 0.007215 0.000051 -0.000155
13.21509 12.80272 3.02625 -0.001998 -0.001998 -0.006876
11.88036 12.77773 2.59884 0.004036 -0.003667 -0.009871
11.56001 12.34871 1.32714 0.004143 -0.000943 -0.000107
12.56984 12.32041 5.32136 -0.006332 -0.004755 0.005201
12.62861 13.03274 6.60243 0.000085 -0.000796 -0.005430
0.21228 0.48141 6.50131 -0.002742 -0.000027 -0.008174
0.68985 0.53549 5.07503 -0.001222 -0.003251 -0.004776
0.63485 1.17102 7.63481 0.004239 0.001988 -0.011362
13.34016 0.96486 8.81958 0.005090 0.002777 -0.014205
12.17605 0.20130 8.79719 -0.004653 -0.000209 -0.007440
11.80718 12.89068 7.70902 -0.005944 0.001487 -0.006137
11.48289 0.30782 10.09233 -0.007560 -0.001060 -0.007223
0.07232 1.49278 10.19872 0.002021 -0.003910 0.003933
11.95514 1.47167 12.24820 0.006349 -0.001639 -0.015250
10.60600 1.48665 12.64660 -0.008585 -0.005383 -0.006772
10.20975 1.93090 0.44535 0.002019 -0.003637 0.003073
11.18565 2.39298 1.32977 -0.010093 0.003355 0.008839
12.52985 2.36017 0.95397 0.004646 0.000322 0.013087
12.93389 1.89020 13.16863 -0.000398 0.000848 0.006321
9.79513 3.38489 3.08774 0.007372 -0.006267 -0.010261
8.84884 4.02710 2.28216 -0.004831 0.004829 0.001658
7.78196 4.70836 2.87275 -0.007991 0.005576 -0.000637
7.65350 4.75122 4.25867 -0.007505 0.003933 0.004354
8.59615 4.09346 5.06139 -0.002439 0.001270 0.005733
9.65695 3.40860 4.48328 0.008846 -0.003607 0.001530
5.42174 5.38021 5.42012 -0.017888 -0.009245 -0.000513
5.14915 6.52034 6.36730 -0.006385 0.010136 0.005534
6.26007 7.37261 6.35784 -0.005190 0.007426 0.001668
7.20171 6.88375 5.32903 -0.005305 -0.006593 -0.001799
6.41012 8.45041 7.22647 -0.002427 0.005511 0.005707
5.34200 8.65783 8.08723 -0.001442 -0.010756 -0.010569
4.18629 7.87546 8.04626 0.000470 -0.009705 -0.006360
4.05745 6.77375 7.19770 -0.009611 0.000573 -0.000100
3.18522 8.50013 8.95582 -0.006424 0.003284 0.005742
5.14556 9.75621 9.06206 0.006848 0.008134 0.000525
3.08403 10.78998 10.02701 -0.005939 0.008682 0.003493
1.72148 10.94547 9.75057 0.002261 -0.005547 -0.000672
1.05305 12.11577 10.09885 -0.001474 -0.005629 -0.003168
1.75759 13.19500 10.63939 -0.001358 -0.003883 -0.005316
3.08616 12.99761 11.03109 -0.000745 0.001196 -0.000053
3.74271 11.79902 10.75102 -0.005615 0.004107 0.002834
1.51592 3.64596 10.05385 -0.008902 -0.002901 -0.021564
0.11601 3.06730 10.20359 0.000796 -0.001566 0.005420
12.58994 3.59420 9.25072 -0.008497 0.004788 -0.012277
12.98725 4.30951 8.17220 0.001928 -0.011769 0.013261
0.92630 4.53414 7.86238 -0.014582 -0.004936 -0.002693
1.88202 4.19104 8.75575 -0.002835 -0.003315 -0.002880
11.09888 5.87475 7.96011 -0.001251 0.001082 0.010005
10.88909 6.99906 7.04252 0.000681 -0.004892 0.005268
11.53286 6.71214 5.82998 0.004802 -0.003752 0.006033
12.32210 5.46852 6.01930 -0.004065 -0.009842 0.016783
11.40529 7.53590 4.71423 -0.004406 0.003966 -0.002339
10.64616 8.68205 4.92794 -0.006400 0.012598 0.008554
10.12480 9.01603 6.17965 -0.006685 0.006642 0.004177
10.20424 8.18124 7.28205 0.001702 0.002765 0.003336
9.34821 10.26479 6.05427 -0.006060 0.011159 0.014214
10.11170 9.66513 3.94925 -0.001779 0.006291 -0.019143
8.62489 11.69479 4.16912 0.002718 -0.002456 0.001510
7.83033 11.58200 3.02363 -0.001575 -0.001480 -0.001597
7.03690 12.65345 2.61054 0.000256 -0.009637 -0.006690
7.03949 0.37124 3.35522 -0.002404 0.005725 0.003949
7.87839 0.49786 4.46814 0.005893 -0.003036 0.004603
8.67120 12.90765 4.86946 0.009837 0.000356 0.012189
5.58810 1.72798 1.95845 -0.007871 0.007102 -0.011397
4.39951 2.45669 2.06417 0.010898 -0.003426 -0.002913
3.75662 2.86745 0.89901 0.000573 -0.000107 0.013350
4.31289 2.54687 13.11324 -0.007421 0.000100 -0.002929
5.49692 1.81456 13.03164 0.001229 -0.006010 0.000300
6.13697 1.41200 0.71336 -0.001698 -0.001927 0.010877
12.09636 6.88233 10.98643 0.005626 -0.009271 0.010311
3.39714 8.49289 1.84242 -0.000892 0.003905 -0.005614
6.20861 2.14825 8.85186 -0.002938 0.019621 0.001399
8.43271 7.44285 12.38107 0.010632 -0.006878 0.004682
13.39854 13.01836 4.42382 -0.004712 -0.016929 0.005338
12.30965 1.05123 10.93340 0.009058 0.016573 0.011644
6.73115 5.63243 4.91139 -0.003898 -0.011850 -0.009941
3.78798 9.66503 9.49619 0.001175 -0.003089 -0.002254
12.06816 5.03985 7.36749 -0.005031 0.009260 -0.011192
9.32104 10.57699 4.69143 -0.003993 0.004244 -0.008600
3.80194 11.09718 6.72762 -0.000204 -0.001053 -0.003497
12.20894 4.86815 12.14849 0.006218 0.005989 0.004659
12.56468 8.98509 10.11007 -0.002374 -0.004209 -0.001102
3.09881 6.24197 2.44641 -0.000299 0.011195 0.013133
3.32268 10.49224 0.60881 -0.000529 -0.006744 0.005405
12.28877 11.47576 12.67084 -0.001286 -0.004518 0.004574
7.78597 1.04504 10.20088 -0.004805 0.008796 0.008099
4.82354 3.82903 7.99398 0.007311 -0.012920 -0.001454
9.78655 5.74107 13.30052 -0.001824 0.013687 0.003019
6.51938 8.42359 11.41624 0.011864 -0.013265 -0.003879
10.94190 2.76836 2.64221 0.005882 -0.000414 -0.002222
11.95838 11.28749 5.08228 0.001556 0.004645 -0.010106
1.51855 1.27046 4.57007 0.007208 0.002035 0.006503
10.37290 13.31767 10.34503 -0.000436 -0.005751 -0.012732
2.27933 3.71442 11.02345 0.020155 -0.003332 0.007315
1.25947 1.01482 10.83597 0.001806 0.003824 0.000539
4.72088 4.43221 5.13227 -0.002373 -0.001309 -0.003791
8.19842 7.43893 4.88776 -0.002260 0.008925 0.003133
2.04496 8.10222 9.16543 0.007411 -0.007179 -0.000480
5.95917 10.59550 9.40097 -0.006183 0.006721 0.006672
6.21108 1.44290 3.16076 0.009343 -0.006658 0.002385
10.54662 5.66944 9.03972 0.001476 0.005314 0.008563
13.07174 4.90305 5.24320 0.005993 0.000351 -0.016289
8.79477 10.88473 6.95934 0.002217 -0.006531 0.002157
10.25342 9.68277 2.74148 -0.000090 0.003204 0.002127
1.38145 9.91450 11.92341 0.001038 0.000196 0.001667
1.04149 5.26581 0.47025 0.005248 0.002180 0.010644
5.23675 10.36234 2.41770 -0.000482 -0.001607 -0.012689
5.39897 11.62018 4.55131 0.008962 0.003646 -0.003749
2.22977 9.21027 6.20047 0.001910 0.006803 0.005615
2.08015 7.94006 4.06987 -0.009426 -0.000242 0.000619
6.51630 11.56633 6.71665 0.003819 -0.002687 -0.000381
7.53860 0.08366 7.72723 0.006686 0.001135 0.008474
3.62892 1.72787 8.50844 0.001835 0.000885 0.004688
2.60093 13.15511 7.50389 -0.002660 -0.003204 0.000077
5.40070 6.19731 9.70546 0.006287 -0.004600 -0.005590
8.96171 3.29695 11.87772 -0.006270 0.006315 0.003179
10.28601 7.69234 0.80092 -0.003429 0.005967 -0.007717
12.02925 9.42991 0.87416 -0.008123 -0.000831 -0.005531
10.17875 11.48640 11.06702 0.008148 -0.012345 0.007267
8.44026 9.74092 10.95928 0.011692 -0.001960 -0.000744
1.25109 11.84299 0.10003 -0.001459 -0.003770 -0.007002
1.81565 12.53373 2.41743 0.004401 -0.000175 -0.002505
11.08327 13.07003 3.28190 0.003844 0.003591 0.000810
10.52037 12.28041 1.01107 -0.007732 -0.001829 -0.002737
1.49848 1.83337 7.60112 0.005242 0.002632 0.004393
10.94241 12.22525 7.74224 0.006485 0.000263 -0.005915
9.83941 1.11531 11.96892 -0.002780 -0.000706 0.006503
9.16212 1.89367 0.74279 0.008382 -0.002282 0.000887
13.28773 2.67922 1.67141 0.005035 -0.004674 -0.006771
0.52048 1.85198 12.87711 -0.003442 -0.003507 -0.000562
8.98070 4.06404 1.20412 0.002144 -0.000740 0.005740
7.06355 5.24414 2.25035 0.006304 -0.005784 -0.007501
8.50513 4.14492 6.14907 -0.001927 -0.000986 -0.009611
10.40864 2.90495 5.09347 -0.010687 0.007806 0.002880
7.28541 9.09959 7.23482 -0.006856 0.001632 0.003611
3.16048 6.15839 7.17984 0.004466 0.003303 -0.002075
1.14800 10.14373 9.29222 -0.003872 0.009487 0.005493
13.45479 12.13995 9.96957 0.003413 0.002177 -0.002836
3.61484 0.32966 11.54640 -0.004250 -0.005125 -0.005954
4.78213 11.67865 11.04460 -0.009488 -0.000490 0.002939
13.25343 3.36342 11.24745 0.005218 0.007846 -0.000416
11.53336 3.42460 9.45625 0.012865 0.008977 -0.009400
1.20002 5.01109 6.92109 -0.002029 0.002949 -0.009959
2.93432 4.40653 8.57714 0.011295 -0.001222 -0.006880
11.83734 7.28506 3.74541 0.004941 -0.004003 -0.014728
9.75465 8.42746 8.24421 -0.003975 0.000092 0.005692
7.80756 10.64334 2.46997 0.000956 0.005519 0.009975
6.38209 12.53694 1.74772 0.010425 0.002565 0.009654
7.86542 1.43524 5.02141 -0.000440 -0.013127 -0.010596
9.30260 13.00368 5.75080 -0.006811 -0.001368 -0.001255
4.01123 2.70673 3.05253 0.009629 -0.001649 0.005997
2.83809 3.45108 0.97775 -0.000212 0.003625 0.002863
5.91537 1.53709 12.06402 -0.007257 -0.003303 -0.000924
7.07377 0.86219 0.63394 0.001462 -0.003888 0.001825
11.31148 6.63072 10.37690 0.004971 -0.003128 0.000003
3.79264 2.87171 12.21387 -0.005053 -0.001453 0.003497
-----------------------------------------------------------------------------------
total drift: -0.016905 -0.046924 0.010637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5205509604 eV
energy without entropy= -1428.5695194174 energy(sigma->0) = -1428.53687378
d Force = 0.2948976E-03[ 0.233E-03, 0.357E-03] d Energy = 0.3006440E-03-0.575E-05
d Force =-0.3122687E+00[-0.312E+00,-0.312E+00] d Ewald =-0.3122693E+00 0.638E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000301 1 .order -0.000295 -0.000357 -0.000233
(g-gl).g = 0.204E-02 g.g = 0.197E-02 gl.gl = 0.165E-02
g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho =-0.440E-04
gamma = 1.23341
trial = 0.18604
opt step = 0.53813 (harmonic = 0.53813) maximal distance =0.00160321
next E = -1428.520766 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8613431E-04 (-0.1706918E-01)
number of electron 692.0000031 magnetization
augmentation part 29.5113711 magnetization
free energy = -0.142852046833E+04 energy without entropy= -0.142856933485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2984176E-03 (-0.3687365E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5114160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
0.9696
free energy = -0.142852076675E+04 energy without entropy= -0.142856964750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1430229E-04 (-0.9989556E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5113933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
0.9844 1.9697
free energy = -0.142852075245E+04 energy without entropy= -0.142856962343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3074383E-06 (-0.3951545E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5113933 magnetization
free energy = -0.142852075275E+04 energy without entropy= -0.142856961296E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1271 2 -55.2129 3 -55.2318 4 -57.1474 5 -55.0737
6 -55.2796 7 -55.2960 8 -55.1804 9 -57.2201 10 -57.2421
11 -55.3383 12 -54.4200 13 -54.2996 14 -55.8520 15 -54.3552
16 -54.4693 17 -55.6650 18 -54.2423 19 -54.3417 20 -55.3906
21 -54.3958 22 -54.2336 23 -57.4092 24 -55.5183 25 -55.5141
26 -57.4514 27 -55.4176 28 -55.5235 29 -55.4883 30 -55.3393
31 -57.3844 32 -57.4334 33 -55.3072 34 -54.1098 35 -54.0592
36 -55.4183 37 -53.8673 38 -54.1301 39 -55.5635 40 -54.1281
41 -54.2938 42 -55.2427 43 -54.2557 44 -54.1139 45 -57.2930
46 -55.3193 47 -55.4010 48 -57.2877 49 -55.2686 50 -55.4712
51 -55.2407 52 -55.1866 53 -56.9299 54 -57.4824 55 -55.3598
56 -54.1934 57 -54.2820 58 -55.6863 59 -54.1658 60 -54.2608
61 -55.9642 62 -54.3695 63 -54.5448 64 -55.3864 65 -54.6559
66 -54.4985 67 -57.2009 68 -55.3765 69 -55.3801 70 -57.2697
71 -55.2219 72 -55.3242 73 -55.3686 74 -55.2995 75 -57.3088
76 -57.1601 77 -55.2900 78 -54.1520 79 -54.2069 80 -55.7353
81 -54.1212 82 -54.1730 83 -56.4337 84 -55.0125 85 -55.0159
86 -56.0292 87 -55.1684 88 -54.6044 89 -57.8547 90 -55.5871
91 -55.5947 92 -57.7059 93 -55.4006 94 -55.4281 95 -55.4095
96 -55.3881 97 -57.3345 98 -57.2798 99 -55.4381 100 -54.5326
101 -54.4191 102 -55.8502 103 -54.3012 104 -54.5090 105 -55.4482
106 -53.7741 107 -53.8360 108 -53.6435 109 -53.9661 110 -54.0316
111 -70.2525 112 -70.5985 113 -70.8917 114 -70.8526 115 -70.6752
116 -70.5546 117 -70.5799 118 -70.6785 119 -71.1742 120 -70.7818
121 -77.2438 122 -75.8223 123 -75.7914 124 -75.9216 125 -75.9808
126 -76.8480 127 -76.0830 128 -76.1733 129 -76.1271 130 -76.1392
131 -77.2913 132 -76.0734 133 -75.9226 134 -75.5159 135 -75.7359
136 -77.1800 137 -75.8334 138 -76.0087 139 -75.9992 140 -75.8697
141 -77.1146 142 -76.6739 143 -76.4253 144 -76.0506 145 -75.9718
146 -37.9370 147 -38.0875 148 -37.6061 149 -37.6139 150 -37.7352
151 -37.7474 152 -37.4642 153 -37.4895 154 -37.7305 155 -37.6353
156 -38.3902 157 -38.1988 158 -37.2629 159 -37.3921 160 -36.9388
161 -37.2622 162 -37.3182 163 -37.4062 164 -37.5601 165 -37.4246
166 -38.2700 167 -38.1029 168 -37.2398 169 -37.7051 170 -37.3977
171 -37.4219 172 -37.6038 173 -37.7090 174 -38.0203 175 -37.8529
176 -38.1649 177 -38.2510 178 -37.2481 179 -37.6639 180 -37.3541
181 -37.1829 182 -37.8559 183 -38.0934 184 -38.1700 185 -37.7264
186 -38.3159 187 -38.3495 188 -37.6842 189 -37.7259 190 -37.5792
191 -37.7974 192 -36.8657 193 -37.0273 194 -37.3237 195 -37.5605
196 -39.8310 197 -36.8067
E-fermi : -0.3754 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9671 2.00000
2 -22.6659 2.00000
3 -22.6330 2.00000
4 -22.6188 2.00000
5 -22.6060 2.00000
6 -22.5554 2.00000
7 -22.5377 2.00000
8 -22.5179 2.00000
9 -22.4395 2.00000
10 -22.4237 2.00000
11 -22.3881 2.00000
12 -22.3731 2.00000
13 -22.3378 2.00000
14 -22.2679 2.00000
15 -22.2014 2.00000
16 -22.0865 2.00000
17 -22.0688 2.00000
18 -21.9662 2.00000
19 -21.9099 2.00000
20 -21.8715 2.00000
21 -21.8677 2.00000
22 -21.8452 2.00000
23 -21.7854 2.00000
24 -21.7166 2.00000
25 -21.4674 2.00000
26 -20.2558 2.00000
27 -19.9281 2.00000
28 -19.8629 2.00000
29 -19.8522 2.00000
30 -19.7593 2.00000
31 -19.7216 2.00000
32 -19.7071 2.00000
33 -19.6874 2.00000
34 -19.6405 2.00000
35 -19.3567 2.00000
36 -18.1451 2.00000
37 -18.0766 2.00000
38 -17.9565 2.00000
39 -17.9198 2.00000
40 -17.7266 2.00000
41 -17.2622 2.00000
42 -17.1158 2.00000
43 -17.0943 2.00000
44 -16.9555 2.00000
45 -16.8822 2.00000
46 -16.8261 2.00000
47 -16.7466 2.00000
48 -16.6713 2.00000
49 -16.5701 2.00000
50 -16.3807 2.00000
51 -16.0025 2.00000
52 -15.9326 2.00000
53 -15.8427 2.00000
54 -15.7348 2.00000
55 -15.5972 2.00000
56 -15.3450 2.00000
57 -15.2552 2.00000
58 -15.2265 2.00000
59 -15.0569 2.00000
60 -14.9849 2.00000
61 -14.9686 2.00000
62 -14.7615 2.00000
63 -14.7309 2.00000
64 -14.7006 2.00000
65 -14.4052 2.00000
66 -14.3130 2.00000
67 -14.2785 2.00000
68 -14.1962 2.00000
69 -14.1755 2.00000
70 -14.1540 2.00000
71 -14.0625 2.00000
72 -14.0166 2.00000
73 -13.9682 2.00000
74 -13.9510 2.00000
75 -13.9040 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3805.97965 69.15703 -2983.18372 -190.76993 2249.56052 1110.57489
Hartree 6002.16288 9644.55559 6513.46242 -313.55626 1145.90032 193.74602
E(xc) -2772.65698 -2774.54463 -2772.29259 0.99114 5.78136 4.93290
Local -10830.93713-18440.50420-12223.19531 530.87999 -3324.48067 -1224.26617
n-local -1260.14783 -1258.76235 -1258.16345 -8.06149 -0.08140 -5.05932
augment 137.04694 139.33522 140.83451 -0.36329 2.30018 0.26592
Kinetic 11610.58094 11704.66898 11664.18960 -17.56239 -80.03590 -76.73727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6317488 -15.7952716 -18.0494646 1.5577857 -1.0555910 3.4569785
in kB -12.8676133 -10.3529975 -11.8305064 1.0210493 -0.6918862 2.2658736
external PRESSURE = -11.6837057 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.431E+02 0.232E+02 -.558E+02 0.472E+02 -.234E+02 0.599E+02 -.408E+01 0.246E+00 -.415E+01 0.415E-03 -.195E-03 0.198E-03
0.326E+02 -.249E+02 0.332E+02 -.328E+02 0.295E+02 -.369E+02 0.278E+00 -.469E+01 0.370E+01 -.209E-03 -.754E-04 -.359E-03
0.406E+02 -.273E+02 0.348E+02 -.450E+02 0.279E+02 -.387E+02 0.438E+01 -.588E+00 0.392E+01 -.345E-04 -.778E-04 -.225E-03
-.562E+02 0.208E+01 0.156E+02 0.605E+02 -.346E+01 -.193E+02 -.434E+01 0.138E+01 0.369E+01 0.294E-03 -.112E-04 0.201E-03
-.712E+02 -.891E+01 -.120E+02 0.768E+02 0.910E+01 0.136E+02 -.561E+01 -.186E+00 -.167E+01 -.999E-04 -.137E-03 0.171E-03
0.451E+02 -.285E+02 -.236E+02 -.494E+02 0.300E+02 0.272E+02 0.431E+01 -.155E+01 -.357E+01 -.950E-04 0.109E-03 0.176E-03
0.751E+02 -.206E+01 0.949E+01 -.807E+02 0.168E+01 -.112E+02 0.560E+01 0.373E+00 0.166E+01 -.590E-04 0.241E-03 -.103E-03
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0.484E+02 0.327E+02 -.616E+01 -.531E+02 -.363E+02 0.640E+01 0.469E+01 0.361E+01 -.240E+00 -.145E-03 -.181E-03 -.107E-03
0.659E+02 0.176E+02 0.126E+02 -.700E+02 -.197E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 0.489E-03 0.197E-03 0.147E-03
0.653E+02 0.122E+02 -.857E+01 -.709E+02 -.124E+02 0.101E+02 0.556E+01 0.223E+00 -.157E+01 0.253E-03 -.833E-04 -.154E-03
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-.710E+02 -.844E+01 -.316E+02 0.768E+02 0.820E+01 0.302E+02 -.576E+01 0.237E+00 0.136E+01 0.213E-04 0.757E-04 0.650E-04
0.114E+02 -.724E+01 0.422E+02 -.106E+02 0.754E+01 -.481E+02 -.768E+00 -.301E+00 0.588E+01 0.567E-05 -.552E-04 0.634E-04
0.485E+02 -.339E+02 0.471E+02 -.523E+02 0.367E+02 -.504E+02 0.385E+01 -.283E+01 0.330E+01 -.156E-03 -.538E-04 0.201E-03
-.190E+01 0.144E+02 -.594E+02 0.142E+01 -.141E+02 0.651E+02 0.474E+00 -.252E+00 -.568E+01 0.136E-03 -.190E-03 0.273E-03
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0.554E+02 0.317E+02 0.184E+02 -.603E+02 -.351E+02 -.185E+02 0.487E+01 0.336E+01 0.102E+00 -.146E-04 0.485E-04 -.212E-03
0.414E+02 0.308E+02 0.390E+02 -.446E+02 -.352E+02 -.414E+02 0.322E+01 0.445E+01 0.244E+01 0.324E-03 -.133E-04 -.668E-04
0.478E+02 0.297E+02 0.116E+02 -.537E+02 -.297E+02 -.125E+02 0.589E+01 0.307E-01 0.846E+00 0.239E-03 0.512E-04 -.113E-03
-.456E+02 -.332E+02 -.477E+02 0.484E+02 0.374E+02 0.505E+02 -.281E+01 -.427E+01 -.278E+01 0.552E-04 0.351E-04 -.133E-05
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0.733E+02 0.116E+02 0.662E-01 -.790E+02 -.124E+02 0.106E+01 0.572E+01 0.816E+00 -.114E+01 0.454E-05 -.129E-03 0.418E-04
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0.240E+02 -.180E+02 -.570E+02 -.264E+02 0.194E+02 0.622E+02 0.240E+01 -.138E+01 -.522E+01 0.935E-04 0.206E-03 -.141E-03
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.577E+02 0.617E-01 0.503E+01 0.300E+01 -.207E-03 -.181E-03 -.155E-03
0.380E+02 0.215E+02 0.614E+02 -.415E+02 -.222E+02 -.660E+02 0.351E+01 0.635E+00 0.463E+01 -.250E-03 0.654E-04 -.377E-04
-.133E+00 -.461E+02 -.370E+02 0.306E-01 0.512E+02 0.400E+02 0.103E+00 -.506E+01 -.294E+01 -.460E-04 -.667E-04 0.636E-04
-.278E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.516E+02 -.334E+01 -.504E+00 -.477E+01 0.820E-04 -.313E-03 0.224E-03
0.378E+02 -.162E+02 -.445E+02 -.399E+02 0.176E+02 0.498E+02 0.209E+01 -.138E+01 -.534E+01 -.102E-03 0.216E-03 0.152E-04
0.440E+02 -.295E+02 -.178E+02 -.489E+02 0.326E+02 0.182E+02 0.483E+01 -.310E+01 -.442E+00 -.137E-03 0.104E-03 -.195E-03
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-.397E+02 0.359E+02 0.208E+02 0.446E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.486E+00 -.995E-04 -.270E-05 0.487E-04
0.560E+02 0.249E+01 0.318E+02 -.616E+02 -.432E+01 -.361E+02 0.558E+01 0.183E+01 0.431E+01 -.581E-03 -.500E-03 -.652E-03
0.988E+01 -.183E+02 0.177E+02 -.128E+02 0.201E+02 -.225E+02 0.290E+01 -.182E+01 0.485E+01 -.255E-03 0.580E-04 -.258E-03
-----------------------------------------------------------------------------------------------
0.914E+01 0.487E+01 0.598E+02 -.128E-12 -.881E-12 0.604E-12 -.915E+01 -.490E+01 -.598E+02 -.525E-02 -.156E-01 0.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63502 5.98979 11.90468 0.010906 0.015545 0.000724
0.32964 6.68876 12.47162 -0.009738 -0.005834 -0.007509
0.41675 7.96389 11.89441 -0.020777 -0.020515 -0.009225
12.80883 8.07870 10.89511 -0.005535 0.003694 -0.008288
1.33954 8.90703 12.33130 0.003584 -0.004023 0.002761
2.15178 8.49004 13.37912 0.006911 0.004443 0.008551
2.04408 7.20620 0.46802 0.005839 0.010340 0.001354
1.13697 6.25363 0.01990 -0.006610 -0.000124 -0.005541
2.89637 7.17455 1.68406 -0.003463 -0.005535 -0.005386
3.01399 9.31964 0.74953 -0.001271 -0.023368 -0.001573
3.66354 9.06865 3.11587 0.002767 0.001198 0.003253
4.59987 10.09108 3.25679 0.001567 0.009115 0.012854
4.68903 10.80141 4.45560 -0.008194 -0.004683 0.005340
3.83665 10.46934 5.50681 0.008671 0.007358 -0.004131
2.90688 9.43011 5.37433 -0.006040 -0.002090 -0.000114
2.82081 8.73089 4.18399 -0.001884 0.007576 0.009100
4.48466 12.27147 7.02715 -0.001469 0.002425 0.007779
5.87274 12.37217 7.06252 0.007917 0.003727 -0.002039
6.45524 0.02948 7.63882 0.001386 -0.000951 -0.000273
5.64648 1.03874 8.16405 0.008714 -0.002209 0.000717
4.25387 0.94518 8.08453 -0.002111 0.006053 0.002634
3.67883 13.29500 7.51322 0.001685 0.008371 -0.002861
7.20422 2.06071 9.86099 -0.016499 0.023458 -0.009810
7.32472 3.43094 10.43201 0.012820 0.007260 0.016063
6.36623 4.24644 9.82235 -0.002013 -0.007240 -0.000957
5.67871 3.44999 8.78325 0.002443 0.010738 0.003779
6.16252 5.57733 10.17540 0.015641 0.003816 0.008933
7.03720 6.05935 11.14172 -0.006256 0.000202 -0.006930
8.01545 5.25150 11.72729 0.001718 0.012735 0.003222
8.18445 3.90668 11.41666 -0.007885 -0.002044 -0.001384
8.86864 6.10464 12.58255 0.000438 -0.009652 -0.007444
7.23125 7.45291 11.62724 0.017756 -0.032152 -0.004287
9.29373 8.56304 12.57657 -0.000966 0.000838 -0.005289
10.26339 8.50256 0.07975 0.003779 0.000684 0.003795
11.25410 9.47536 0.11098 -0.006149 -0.001105 -0.001891
11.25805 10.53173 12.67500 0.007131 -0.007929 0.005441
10.22340 10.63661 11.74578 0.001691 0.006322 -0.007884
9.24292 9.65152 11.69026 -0.005927 -0.013935 -0.001890
12.58336 11.97109 0.45526 -0.001105 0.010297 0.017290
0.45286 12.10222 0.79553 0.008847 -0.002989 -0.002335
0.77371 12.50106 2.09875 -0.005989 0.001368 0.009600
13.21556 12.80273 3.02598 0.003813 -0.004827 -0.009033
11.88096 12.77776 2.59858 -0.010682 -0.002756 -0.008217
11.56000 12.34862 1.32698 0.002617 0.000918 0.002703
12.56962 12.32042 5.32126 -0.005390 -0.006688 -0.001510
12.62842 13.03279 6.60237 0.005805 -0.003069 -0.022261
0.21222 0.48125 6.50068 0.001791 0.008027 0.004468
0.69008 0.53518 5.07441 -0.003714 -0.003493 -0.001879
0.63488 1.17099 7.63427 0.013648 0.003479 -0.021482
13.34046 0.96505 8.81910 -0.002494 0.002107 -0.008313
12.17628 0.20158 8.79702 -0.009781 -0.006563 -0.014365
11.80713 12.89073 7.70880 0.003642 0.014818 0.009262
11.48304 0.30806 10.09221 0.006064 0.004307 -0.012625
0.07263 1.49320 10.19821 -0.003731 -0.016838 0.006950
11.95466 1.47147 12.24810 0.010617 0.000726 -0.014797
10.60553 1.48635 12.64679 0.003650 -0.007842 -0.019260
10.21005 1.93054 0.44535 -0.008584 0.004407 0.024124
11.18591 2.39268 1.32987 -0.000983 0.006272 0.013828
12.53030 2.35980 0.95393 -0.009860 0.002753 0.018276
12.93349 1.88982 13.16842 0.007221 0.001785 0.004988
9.79512 3.38493 3.08781 0.011120 -0.009242 0.003236
8.84880 4.02712 2.28230 0.007535 -0.002954 -0.012174
7.78189 4.70819 2.87226 -0.015150 0.011277 0.010316
7.65319 4.75113 4.25812 -0.007150 0.003249 0.014509
8.59574 4.09345 5.06124 -0.001155 0.001766 0.000987
9.65689 3.40860 4.48360 0.006461 -0.001416 -0.008320
5.42101 5.38020 5.41989 -0.001344 0.006022 0.004180
5.14855 6.52061 6.36720 -0.000854 0.001481 -0.001838
6.25961 7.37251 6.35753 0.000016 0.022318 0.011456
7.20146 6.88377 5.32868 -0.020560 -0.021511 0.000532
6.40966 8.45046 7.22649 0.003362 -0.005579 -0.004992
5.34184 8.65778 8.08741 -0.008989 -0.002737 -0.001208
4.18606 7.87567 8.04677 -0.002417 -0.025472 -0.019063
4.05709 6.77392 7.19777 -0.011529 0.012200 0.010730
3.18480 8.50002 8.95641 0.023336 0.013671 0.000305
5.14528 9.75633 9.06242 -0.001351 0.001044 -0.004336
3.08331 10.79006 10.02733 0.002884 0.002300 0.000089
1.72087 10.94561 9.75052 0.000557 -0.009278 -0.001216
1.05260 12.11607 10.09855 0.003092 -0.011830 -0.003131
1.75741 13.19502 10.63901 -0.006454 -0.001396 -0.006748
3.08571 12.99780 11.03089 0.010644 -0.004409 0.002672
3.74223 11.79901 10.75118 -0.002649 0.008714 0.006060
1.51590 3.64562 10.05311 0.015317 0.004821 -0.006159
0.11599 3.06731 10.20273 0.008204 0.001046 0.023098
12.59008 3.59428 9.25037 -0.017279 0.007981 -0.020276
12.98704 4.30961 8.17176 0.011026 -0.014809 0.018525
0.92620 4.53405 7.86186 -0.026957 0.000965 -0.015401
1.88181 4.19095 8.75488 0.015836 -0.005762 0.010228
11.09922 5.87507 7.96060 -0.004764 0.013201 -0.001289
10.88922 6.99942 7.04290 0.004136 -0.010815 0.000388
11.53295 6.71227 5.83028 0.001308 0.002790 0.002290
12.32202 5.46877 6.01944 0.022774 -0.030678 -0.010611
11.40511 7.53600 4.71441 -0.001290 0.000126 -0.005229
10.64598 8.68216 4.92805 -0.006429 0.012074 0.011103
10.12453 9.01619 6.17981 -0.002973 0.005206 -0.003050
10.20413 8.18148 7.28208 -0.000522 -0.001194 0.014297
9.34796 10.26495 6.05473 0.014622 -0.010299 -0.024739
10.11178 9.66519 3.94908 -0.008280 0.007344 0.014798
8.62488 11.69480 4.16960 -0.002149 0.004866 -0.003684
7.83031 11.58194 3.02395 -0.000852 -0.001841 -0.003110
7.03698 12.65326 2.61028 0.001503 -0.004551 -0.001285
7.03978 0.37118 3.35516 -0.000298 -0.006881 -0.001332
7.87852 0.49780 4.46817 0.004448 0.000898 0.005620
8.67122 12.90778 4.87004 0.005985 -0.004885 0.001652
5.58848 1.72775 1.95883 -0.001589 0.002235 -0.024401
4.40011 2.45642 2.06434 0.004329 0.001643 0.009881
3.75679 2.86738 0.89969 0.003780 -0.002852 0.001322
4.31247 2.54662 13.11359 0.002341 -0.004173 0.001245
5.49662 1.81410 13.03187 -0.002077 -0.001471 0.013369
6.13705 1.41156 0.71369 -0.008480 0.002922 -0.002294
12.09687 6.88184 10.98685 0.005981 0.000450 0.005993
3.39647 8.49298 1.84249 0.006873 0.013106 0.006057
6.20867 2.14847 8.85210 -0.007582 0.010027 -0.004130
8.43294 7.44304 12.38085 0.012005 -0.010693 0.005693
13.39873 13.01824 4.42357 -0.009600 -0.022398 0.006188
12.30971 1.05140 10.93334 0.010388 0.016628 0.004564
6.73072 5.63232 4.91089 -0.009210 -0.007422 -0.005083
3.78761 9.66497 9.49672 0.001474 0.001158 -0.002505
12.06814 5.04035 7.36758 -0.002217 0.001646 -0.013019
9.32090 10.57712 4.69151 0.000305 -0.003537 -0.002200
3.80216 11.09763 6.72748 -0.003725 -0.006991 -0.007868
12.20973 4.86810 12.14946 -0.001571 -0.011861 0.005732
12.56560 8.98497 10.11061 -0.003183 -0.013755 0.005508
3.09809 6.24228 2.44700 0.004160 0.005873 0.017266
3.32254 10.49228 0.60830 0.003233 0.000605 0.009411
12.28857 11.47547 12.67110 0.004156 -0.002171 -0.013226
7.78527 1.04518 10.20117 0.011272 -0.013627 0.016837
4.82400 3.82923 7.99405 0.002013 -0.012423 -0.005899
9.78628 5.74096 13.30056 0.000826 0.014314 0.004581
6.52037 8.42357 11.41575 -0.014802 0.017710 -0.010251
10.94216 2.76838 2.64262 0.001662 -0.001854 -0.016921
11.95799 11.28765 5.08189 0.005187 0.007912 -0.007107
1.51885 1.26986 4.56909 0.007343 0.003939 0.010784
10.37320 13.31800 10.34487 -0.013619 -0.012445 -0.010235
2.28010 3.71370 11.02267 -0.004202 -0.004066 -0.017510
1.25972 1.01484 10.83522 -0.003131 0.015847 0.003828
4.72029 4.43231 5.13247 -0.012684 -0.016192 -0.009602
8.19816 7.43850 4.88737 0.009035 0.018687 0.001624
2.04494 8.10219 9.16606 -0.020132 -0.017616 0.002194
5.95874 10.59572 9.40104 -0.000849 0.011055 0.009272
6.21176 1.44279 3.16068 0.004920 0.000293 0.010022
10.54712 5.67014 9.04026 -0.001845 -0.001108 0.014699
13.07197 4.90276 5.24299 -0.026836 0.025137 0.016767
8.79494 10.88446 6.95953 -0.017966 0.016851 0.031111
10.25384 9.68260 2.74172 0.000624 0.006075 -0.023773
1.38156 9.91456 11.92358 0.000770 -0.002205 0.002318
1.04157 5.26565 0.47096 0.005232 0.002204 0.010713
5.23620 10.36200 2.41729 -0.001839 -0.002913 -0.011279
5.39971 11.61991 4.55059 0.009842 0.006600 -0.001978
2.23014 9.21067 6.20051 0.000044 0.007106 0.008455
2.07954 7.94052 4.07026 -0.010541 -0.001759 0.000966
6.51645 11.56661 6.71668 0.000505 -0.001662 0.000488
7.53888 0.08327 7.72789 0.003394 0.002164 0.008207
3.62930 1.72781 8.50880 0.001430 0.001623 0.004929
2.60111 13.15562 7.50412 -0.006437 -0.004544 -0.000193
5.40122 6.19778 9.70507 0.004425 -0.004134 -0.006757
8.96144 3.29660 11.87810 -0.007724 0.008640 0.002320
10.28555 7.69202 0.80086 -0.003566 0.013275 -0.014038
12.02935 9.42954 0.87461 -0.007356 0.000957 -0.005564
10.17959 11.48637 11.06683 0.008209 -0.011412 0.006874
8.44070 9.74110 10.95824 0.013269 -0.001762 0.000650
1.25066 11.84266 0.09991 -0.003089 -0.003573 -0.007646
1.81619 12.53352 2.41669 0.005023 -0.000235 -0.003510
11.08380 13.07024 3.28184 0.009477 0.001466 -0.003632
10.52007 12.28043 1.01133 -0.002385 -0.001658 -0.001478
1.49896 1.83300 7.60025 0.000430 0.000422 0.005465
10.94270 12.22543 7.74249 -0.002348 -0.006488 -0.006898
9.83896 1.11503 11.96931 -0.007219 -0.002048 0.003779
9.16250 1.89371 0.74337 0.009446 -0.003283 -0.000820
13.28826 2.67903 1.67125 0.004879 -0.005931 -0.008489
0.51994 1.85134 12.87638 -0.002896 -0.002936 -0.000084
8.98117 4.06385 1.20426 0.000934 -0.000080 0.006686
7.06354 5.24413 2.25013 0.004803 -0.004989 -0.011817
8.50439 4.14531 6.14883 -0.002019 -0.001436 -0.008155
10.40881 2.90508 5.09375 -0.013485 0.009264 0.002422
7.28509 9.09939 7.23483 -0.006625 0.002612 0.003725
3.16000 6.15881 7.18005 0.003740 0.001705 -0.002601
1.14732 10.14367 9.29230 -0.001421 0.013090 0.007075
13.45449 12.14034 9.96921 -0.001119 0.002827 -0.003281
3.61424 0.33006 11.54610 -0.004385 -0.006759 -0.006700
4.78173 11.67849 11.04505 -0.015435 0.000022 0.000740
13.25347 3.36322 11.24679 0.006141 0.008971 -0.002242
11.53354 3.42492 9.45622 0.011876 0.008506 -0.009059
1.19975 5.01110 6.92048 -0.002295 0.001720 -0.007719
2.93432 4.40653 8.57596 0.003211 -0.003784 -0.004064
11.83711 7.28480 3.74542 0.001968 -0.001480 -0.008628
9.75440 8.42734 8.24440 -0.002625 0.000881 0.002156
7.80737 10.64313 2.47035 0.002450 0.007655 0.012567
6.38227 12.53670 1.74718 0.013828 0.003223 0.015044
7.86529 1.43552 5.02093 0.000228 -0.015014 -0.009915
9.30225 13.00415 5.75143 -0.003411 -0.002459 0.001827
4.01203 2.70664 3.05277 0.009910 -0.001781 0.005670
2.83871 3.45135 0.97880 -0.005113 0.005644 0.003652
5.91511 1.53671 12.06442 -0.006475 -0.004673 -0.005712
7.07381 0.86183 0.63369 0.002444 -0.004171 0.003148
11.31193 6.63015 10.37708 0.012078 -0.000573 0.005470
3.79218 2.87136 12.21423 -0.005532 -0.000826 0.004106
-----------------------------------------------------------------------------------
total drift: -0.013048 -0.043594 0.010960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5207527536 eV
energy without entropy= -1428.5696129622 energy(sigma->0) = -1428.53703949
d Force = 0.1726959E-03[-0.961E-04, 0.441E-03] d Energy = 0.2017932E-03-0.291E-04
d Force =-0.5914912E+00[-0.592E+00,-0.591E+00] d Ewald =-0.5914914E+00 0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1887783E-03 (-0.5562520E-02)
number of electron 692.0000030 magnetization
augmentation part 29.5112847 magnetization
free energy = -0.142852094122E+04 energy without entropy= -0.142856979078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.9911324E-04 (-0.1217834E-03)
number of electron 692.0000030 magnetization
augmentation part 29.5110316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
0.9604
free energy = -0.142852104034E+04 energy without entropy= -0.142856985999E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4546200E-05 (-0.2915094E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5110316 magnetization
free energy = -0.142852103579E+04 energy without entropy= -0.142856985351E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1266 2 -55.2138 3 -55.2326 4 -57.1466 5 -55.0744
6 -55.2800 7 -55.2967 8 -55.1817 9 -57.2206 10 -57.2418
11 -55.3382 12 -54.4199 13 -54.3000 14 -55.8521 15 -54.3551
16 -54.4696 17 -55.6653 18 -54.2425 19 -54.3423 20 -55.3910
21 -54.3960 22 -54.2340 23 -57.4089 24 -55.5186 25 -55.5146
26 -57.4516 27 -55.4180 28 -55.5238 29 -55.4888 30 -55.3397
31 -57.3843 32 -57.4330 33 -55.3067 34 -54.1094 35 -54.0591
36 -55.4181 37 -53.8670 38 -54.1303 39 -55.5633 40 -54.1278
41 -54.2943 42 -55.2427 43 -54.2551 44 -54.1139 45 -57.2934
46 -55.3195 47 -55.4008 48 -57.2874 49 -55.2688 50 -55.4717
51 -55.2408 52 -55.1866 53 -56.9296 54 -57.4825 55 -55.3599
56 -54.1939 57 -54.2817 58 -55.6864 59 -54.1660 60 -54.2602
61 -55.9642 62 -54.3694 63 -54.5450 64 -55.3865 65 -54.6555
66 -54.4986 67 -57.2017 68 -55.3770 69 -55.3801 70 -57.2690
71 -55.2214 72 -55.3241 73 -55.3684 74 -55.2995 75 -57.3090
76 -57.1602 77 -55.2908 78 -54.1529 79 -54.2078 80 -55.7358
81 -54.1213 82 -54.1732 83 -56.4329 84 -55.0125 85 -55.0159
86 -56.0296 87 -55.1688 88 -54.6056 89 -57.8550 90 -55.5865
91 -55.5940 92 -57.7058 93 -55.4001 94 -55.4280 95 -55.4093
96 -55.3883 97 -57.3348 98 -57.2799 99 -55.4377 100 -54.5320
101 -54.4188 102 -55.8501 103 -54.3006 104 -54.5091 105 -55.4479
106 -53.7738 107 -53.8358 108 -53.6434 109 -53.9657 110 -54.0317
111 -70.2498 112 -70.5984 113 -70.8928 114 -70.8528 115 -70.6751
116 -70.5545 117 -70.5798 118 -70.6794 119 -71.1744 120 -70.7822
121 -77.2416 122 -75.8210 123 -75.7907 124 -75.9226 125 -75.9805
126 -76.8474 127 -76.0812 128 -76.1724 129 -76.1265 130 -76.1372
131 -77.2926 132 -76.0747 133 -75.9225 134 -75.5146 135 -75.7353
136 -77.1804 137 -75.8342 138 -76.0062 139 -75.9987 140 -75.8695
141 -77.1146 142 -76.6746 143 -76.4272 144 -76.0505 145 -75.9714
146 -37.9367 147 -38.0880 148 -37.6044 149 -37.6136 150 -37.7354
151 -37.7470 152 -37.4636 153 -37.4893 154 -37.7308 155 -37.6352
156 -38.3899 157 -38.1987 158 -37.2628 159 -37.3932 160 -36.9408
161 -37.2635 162 -37.3179 163 -37.4063 164 -37.5588 165 -37.4234
166 -38.2705 167 -38.1033 168 -37.2416 169 -37.7060 170 -37.3985
171 -37.4218 172 -37.6046 173 -37.7106 174 -38.0207 175 -37.8536
176 -38.1647 177 -38.2520 178 -37.2494 179 -37.6652 180 -37.3548
181 -37.1827 182 -37.8561 183 -38.0956 184 -38.1706 185 -37.7262
186 -38.3143 187 -38.3499 188 -37.6845 189 -37.7267 190 -37.5800
191 -37.7991 192 -36.8658 193 -37.0269 194 -37.3225 195 -37.5599
196 -39.8284 197 -36.8064
E-fermi : -0.3751 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9676 2.00000
2 -22.6667 2.00000
3 -22.6313 2.00000
4 -22.6193 2.00000
5 -22.6056 2.00000
6 -22.5546 2.00000
7 -22.5381 2.00000
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122 -9.9844 2.00000
123 -9.8993 2.00000
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128 -9.3960 2.00000
129 -9.3061 2.00000
130 -9.1958 2.00000
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132 -9.0953 2.00000
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149 -7.9916 2.00000
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160 -7.4024 2.00000
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167 -7.1184 2.00000
168 -7.1007 2.00000
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211 -5.9816 2.00000
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215 -5.8929 2.00000
216 -5.8812 2.00000
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219 -5.8268 2.00000
220 -5.8033 2.00000
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224 -5.6875 2.00000
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240 -5.2818 2.00000
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252 -4.9863 2.00000
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255 -4.9136 2.00000
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260 -4.7606 2.00000
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262 -4.7113 2.00000
263 -4.6704 2.00000
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266 -4.5374 2.00000
267 -4.4660 2.00000
268 -4.3776 2.00000
269 -4.3180 2.00000
270 -4.2906 2.00000
271 -4.2669 2.00000
272 -4.1247 2.00000
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278 -3.8456 2.00000
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283 -3.4299 2.00000
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286 -3.3846 2.00000
287 -3.2451 2.00000
288 -3.1132 2.00000
289 -3.0397 2.00000
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316 -2.1969 2.00000
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342 -0.8715 2.00251
343 -0.7018 2.04303
344 -0.6254 2.07071
345 -0.5344 1.97823
346 -0.5111 1.90553
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348 0.6140 -0.00000
349 0.8067 -0.00000
350 0.8699 -0.00000
351 1.0448 -0.00000
352 1.1746 -0.00000
353 1.6267 -0.00000
354 1.6447 -0.00000
355 1.7978 -0.00000
356 1.8201 -0.00000
357 1.8701 -0.00000
358 1.9362 -0.00000
359 1.9528 -0.00000
360 2.1356 -0.00000
361 2.2017 -0.00000
362 2.7052 -0.00000
363 2.9416 -0.00000
364 3.0404 -0.00000
365 3.0531 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.122 -4.355 -0.451 -0.030 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.052 0.241 0.067 0.003 0.046
-0.451 0.285 1.885 -0.200 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.200 1.399 0.208 -0.039 0.119 0.027
-0.315 0.241 0.248 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3806.95715 68.90933 -2982.05804 -190.03019 2249.26020 1111.57694
Hartree 6001.71674 9644.32216 6514.02386 -313.05886 1145.67670 194.40702
E(xc) -2772.65933 -2774.54477 -2772.28936 0.99208 5.78058 4.93340
Local -10829.60010-18440.04032-12224.81676 529.65821 -3323.94241 -1225.91011
n-local -1260.13755 -1258.75326 -1258.16229 -8.06263 -0.07994 -5.06609
augment 137.04507 139.33302 140.83046 -0.36333 2.29935 0.26645
Kinetic 11610.64449 11704.68587 11664.10153 -17.57645 -80.04150 -76.69262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6487529 -15.7888965 -18.0715122 1.5588292 -1.0470179 3.5149957
in kB -12.8787586 -10.3488190 -11.8449575 1.0217333 -0.6862670 2.3039010
external PRESSURE = -11.6908450 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.916E+01 0.484E+01 0.598E+02 -.332E-12 -.144E-11 -.405E-12 -.916E+01 -.489E+01 -.598E+02 -.613E-02 -.165E-02 -.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63538 5.98979 11.90510 0.001876 0.005646 -0.001561
0.32969 6.68869 12.47198 -0.006415 -0.004925 -0.004525
0.41677 7.96373 11.89472 -0.014089 -0.013861 -0.006654
12.80920 8.07860 10.89542 -0.009688 -0.005428 -0.005511
1.33959 8.90701 12.33146 0.001197 -0.006812 0.002808
2.15176 8.49002 13.37928 0.005826 0.003570 0.007031
2.04407 7.20619 0.46826 0.002124 0.007884 -0.000787
1.13699 6.25354 0.02025 -0.005896 0.001133 -0.004408
2.89609 7.17458 1.68426 -0.001348 -0.002755 -0.001920
3.01387 9.31961 0.74954 0.001293 -0.015796 -0.001512
3.66312 9.06880 3.11597 0.004997 0.003197 0.000940
4.59958 10.09110 3.25677 0.004633 0.010284 0.007367
4.68911 10.80151 4.45548 -0.006222 -0.002591 0.003188
3.83673 10.46953 5.50664 0.008454 0.010783 -0.000694
2.90687 9.43035 5.37428 -0.006075 0.000792 0.004100
2.82051 8.73112 4.18415 -0.005113 0.003883 0.003663
4.48469 12.27174 7.02720 -0.000508 -0.002145 0.004949
5.87279 12.37231 7.06261 0.008244 0.002187 -0.002161
6.45536 0.02944 7.63909 0.004257 -0.000484 0.000278
5.64656 1.03867 8.16422 0.010649 0.003094 0.003190
4.25401 0.94518 8.08470 -0.002158 0.009157 0.004159
3.67889 13.29522 7.51333 -0.000507 0.003924 -0.004190
7.20396 2.06090 9.86113 -0.007475 0.009774 -0.004592
7.32473 3.43099 10.43219 0.007911 0.007260 0.011672
6.36637 4.24658 9.82238 -0.001557 -0.006221 -0.000509
5.67890 3.45012 8.78332 0.000819 0.011749 0.002828
6.16277 5.57754 10.17532 0.013455 0.002026 0.004145
7.03737 6.05946 11.14160 -0.003908 -0.001351 -0.006037
8.01548 5.25155 11.72729 0.001279 0.008661 0.001669
8.18437 3.90663 11.41675 -0.005200 0.001150 0.003372
8.86859 6.10460 12.58247 0.005132 -0.007049 -0.003826
7.23162 7.45280 11.62702 0.011093 -0.016407 -0.005024
9.29380 8.56314 12.57627 0.004281 -0.000208 -0.001249
10.26342 8.50258 0.07973 0.000012 0.001919 -0.000667
11.25420 9.47529 0.11116 -0.010451 -0.002213 -0.005786
11.25813 10.53155 12.67500 0.005815 -0.007210 0.004862
10.22364 10.63659 11.74553 0.002705 -0.001801 -0.002680
9.24307 9.65153 11.68977 -0.000966 -0.014300 0.002010
12.58327 11.97106 0.45520 -0.001644 0.008105 0.015671
0.45267 12.10212 0.79543 0.015680 -0.002379 -0.002549
0.77394 12.50104 2.09854 -0.006476 0.000550 0.008927
13.21585 12.80270 3.02575 0.000724 -0.005168 -0.004308
11.88121 12.77776 2.59837 -0.010786 -0.001403 -0.004560
11.56002 12.34858 1.32691 -0.004099 0.001710 0.002496
12.56945 12.32038 5.32119 -0.001134 -0.001883 -0.004704
12.62836 13.03280 6.60217 0.004364 -0.001107 -0.017989
0.21219 0.48123 6.50036 0.002624 0.008033 0.002343
0.69018 0.53498 5.07406 -0.002514 -0.002486 -0.000684
0.63500 1.17100 7.63380 0.012171 0.003643 -0.015059
13.34061 0.96517 8.81876 -0.005929 0.000659 -0.007138
12.17633 0.20169 8.79681 -0.005779 -0.000580 -0.010308
11.80712 12.89088 7.70874 0.005113 0.012600 0.003399
11.48317 0.30823 10.09205 0.001682 0.003269 -0.009458
0.07278 1.49330 10.19798 -0.005212 -0.015721 0.006437
11.95448 1.47136 12.24792 0.010557 0.003665 -0.007385
10.60530 1.48613 12.64675 0.009403 -0.004539 -0.011202
10.21016 1.93037 0.44553 -0.003697 0.003105 0.019366
11.18604 2.39256 1.33004 0.001177 0.005007 0.010945
12.53047 2.35962 0.95406 -0.013159 0.000294 0.012162
12.93332 1.88962 13.16835 0.004804 0.002084 0.007048
9.79520 3.38488 3.08788 0.008658 -0.007324 0.004410
8.84884 4.02711 2.28228 0.007986 -0.003911 -0.006610
7.78174 4.70818 2.87207 -0.009519 0.007431 0.012048
7.65296 4.75110 4.25793 -0.005783 0.000682 0.014138
8.59551 4.09346 5.06117 0.001269 0.000483 -0.004038
9.65691 3.40859 4.48372 0.001004 0.002087 -0.010869
5.42060 5.38025 5.41979 -0.002218 0.001759 0.002341
5.14822 6.52077 6.36713 -0.000135 0.000965 -0.003046
6.25935 7.37262 6.35744 -0.001046 0.015517 0.006166
7.20115 6.88361 5.32849 -0.009566 -0.012716 -0.003487
6.40942 8.45044 7.22646 0.003558 -0.003340 -0.003208
5.34169 8.65772 8.08750 -0.008834 -0.000146 0.000312
4.18592 7.87558 8.04690 -0.003433 -0.016959 -0.012586
4.05681 6.77410 7.19789 -0.008746 0.006845 0.004544
3.18474 8.50006 8.95674 0.012886 0.006144 0.000357
5.14512 9.75640 9.06259 0.000729 0.000730 -0.005542
3.08294 10.79012 10.02751 0.005719 -0.000969 -0.001425
1.72054 10.94561 9.75048 0.003023 -0.008077 0.000458
1.05238 12.11614 10.09836 0.002757 -0.010675 -0.003154
1.75726 13.19502 10.63875 -0.004242 0.001391 -0.005126
3.08555 12.99787 11.03080 0.006455 -0.004835 0.001201
3.74194 11.79907 10.75131 -0.002777 0.006102 0.006140
1.51601 3.64546 10.05266 0.019027 0.004316 -0.002580
0.11605 3.06732 10.20243 0.008473 0.002230 0.019025
12.59002 3.59438 9.25002 -0.010488 0.000334 -0.008563
12.98701 4.30956 8.17166 0.007374 -0.005913 0.005724
0.92593 4.53400 7.86145 -0.013304 -0.001670 -0.008427
1.88182 4.19085 8.75448 0.011954 -0.003530 0.001673
11.09937 5.87535 7.96087 -0.005181 0.012830 -0.002108
10.88932 6.99953 7.04311 0.002351 -0.005422 -0.001134
11.53301 6.71236 5.83047 0.001905 0.004172 -0.003294
12.32215 5.46866 6.01944 0.008738 -0.016310 -0.003787
11.40501 7.53605 4.71446 -0.001001 -0.000587 -0.003732
10.64584 8.68231 4.92819 -0.002191 0.006942 0.005898
10.12435 9.01631 6.17987 -0.001661 0.001999 0.001799
10.20407 8.18161 7.28221 0.000688 -0.003360 0.012406
9.34793 10.26496 6.05479 0.007225 -0.002818 -0.016057
10.11176 9.66529 3.94911 -0.006863 0.005894 0.009766
8.62486 11.69484 4.16983 -0.004287 0.006435 -0.005618
7.83029 11.58189 3.02411 0.000167 -0.000259 0.000152
7.03704 12.65313 2.61013 0.004756 -0.000387 0.004734
7.03994 0.37110 3.35512 0.002272 -0.011206 -0.001460
7.87863 0.49777 4.46823 0.003087 -0.003372 0.001114
8.67127 12.90782 4.87038 0.001019 -0.005192 -0.003947
5.58867 1.72764 1.95886 0.000891 0.000277 -0.017533
4.40047 2.45628 2.06451 0.000887 0.004039 0.011177
3.75692 2.86731 0.90007 0.003474 -0.001951 -0.002788
4.31226 2.54646 13.11380 0.004760 -0.006529 0.005301
5.49644 1.81383 13.03210 -0.004496 -0.000975 0.010262
6.13703 1.41135 0.71385 -0.004816 0.000601 -0.009132
12.09720 6.88157 10.98713 0.006266 0.002910 0.004263
3.39616 8.49313 1.84258 0.006104 0.010875 0.009200
6.20865 2.14867 8.85220 -0.005201 0.002822 -0.003214
8.43317 7.44307 12.38077 0.006803 -0.011874 0.000875
13.39876 13.01801 4.42349 -0.005572 -0.018727 0.001352
12.30983 1.05162 10.93334 0.006138 0.009377 -0.007128
6.73041 5.63220 4.91058 -0.014117 -0.001692 -0.000157
3.78741 9.66494 9.49700 0.000884 0.002276 -0.002209
12.06811 5.04063 7.36754 0.002039 -0.007321 -0.004822
9.32083 10.57717 4.69154 0.000547 -0.004388 0.001205
3.80226 11.09782 6.72734 -0.003800 -0.004469 -0.006654
12.21016 4.86799 12.15004 0.002105 -0.005362 0.006097
12.56609 8.98480 10.11094 -0.003242 -0.007436 0.000553
3.09772 6.24250 2.44746 0.001536 0.006985 0.017570
3.32248 10.49231 0.60810 0.001522 -0.005288 0.009390
12.28849 11.47529 12.67114 0.006503 -0.000367 -0.013827
7.78496 1.04514 10.20146 0.003497 -0.003113 0.014339
4.82427 3.82925 7.99404 -0.000896 -0.008572 -0.009234
9.78613 5.74101 13.30061 0.002104 0.011587 0.005801
6.52080 8.42370 11.41540 -0.007382 0.008565 -0.010091
10.94232 2.76838 2.64272 0.000434 -0.001135 -0.015316
11.95781 11.28779 5.08161 -0.000045 0.001845 -0.007593
1.51907 1.26957 4.56864 0.003919 -0.000547 0.011854
10.37326 13.31809 10.34471 -0.007812 -0.009202 -0.011563
2.28049 3.71327 11.02211 -0.004987 -0.005554 -0.019850
1.25984 1.01497 10.83484 -0.002780 0.014285 0.003191
4.71986 4.43224 5.13250 -0.009880 -0.008910 -0.007293
8.19808 7.43841 4.88717 -0.003083 0.011149 0.005693
2.04477 8.10203 9.16643 -0.007764 -0.012809 0.001656
5.95849 10.59592 9.40116 -0.003484 0.009343 0.008155
6.21217 1.44273 3.16071 0.001870 0.004053 0.006960
10.54738 5.67052 9.04066 0.001965 -0.000072 0.010865
13.07189 4.90279 5.24300 -0.018006 0.017065 0.008707
8.79489 10.88445 6.95988 -0.011316 0.010017 0.018618
10.25408 9.68256 2.74167 -0.000642 0.006998 -0.014607
1.38164 9.91458 11.92369 0.000435 -0.004020 0.002783
1.04166 5.26558 0.47144 0.004874 0.003436 0.009945
5.23588 10.36178 2.41698 -0.004335 -0.003651 -0.007411
5.40020 11.61981 4.55018 0.006977 0.004638 -0.001181
2.23034 9.21094 6.20060 -0.000898 0.007366 0.009416
2.07913 7.94076 4.07049 -0.009049 0.000201 0.001569
6.51654 11.56676 6.71669 -0.000807 -0.001109 0.000866
7.53906 0.08307 7.72832 0.000886 0.002440 0.008074
3.62952 1.72778 8.50903 0.000834 0.002696 0.005430
2.60115 13.15588 7.50424 -0.006018 -0.004521 -0.000303
5.40154 6.19801 9.70481 0.005464 -0.004565 -0.006136
8.96124 3.29647 11.87833 -0.007859 0.008932 0.002289
10.28526 7.69195 0.80071 -0.003275 0.013140 -0.013474
12.02935 9.42935 0.87482 -0.006201 0.001713 -0.004715
10.18012 11.48627 11.06677 0.007925 -0.006697 0.002753
8.44105 9.74118 10.95767 0.011208 -0.002105 -0.001118
1.25040 11.84245 0.09978 -0.003074 -0.003743 -0.008236
1.81653 12.53340 2.41625 0.003484 -0.000287 -0.003833
11.08417 13.07037 3.28177 0.010022 0.000956 -0.004591
10.51988 12.28043 1.01146 0.001933 -0.001536 -0.000752
1.49923 1.83279 7.59981 0.000386 0.000921 0.004883
10.94284 12.22548 7.74258 -0.004262 -0.007304 -0.006996
9.83866 1.11486 11.96956 -0.010323 -0.003593 0.000691
9.16278 1.89371 0.74368 0.004687 -0.004030 0.000300
13.28859 2.67889 1.67109 0.005650 -0.005909 -0.007035
0.51963 1.85096 12.87598 -0.000455 -0.002411 0.000560
8.98144 4.06374 1.20439 0.000804 0.000558 0.002462
7.06357 5.24408 2.24992 0.002126 -0.003313 -0.014215
8.50396 4.14551 6.14864 -0.001894 -0.001831 -0.004844
10.40879 2.90522 5.09392 -0.012455 0.008399 0.003706
7.28486 9.09929 7.23486 -0.005437 0.003754 0.003488
3.15977 6.15905 7.18014 0.001537 0.000538 -0.002467
1.14693 10.14374 9.29240 -0.002074 0.010933 0.005884
13.45432 12.14057 9.96898 -0.002212 0.002524 -0.003624
3.61388 0.33024 11.54589 -0.002738 -0.005188 -0.005365
4.78139 11.67840 11.04530 -0.015148 -0.000016 0.000775
13.25354 3.36318 11.24641 0.005600 0.010467 0.000307
11.53373 3.42517 9.45613 0.005009 0.007724 -0.008515
1.19958 5.01112 6.92008 -0.003608 0.000912 -0.006553
2.93434 4.40651 8.57528 0.000575 -0.004826 -0.003035
11.83700 7.28464 3.74536 -0.000278 0.000378 -0.004567
9.75424 8.42728 8.24452 -0.002579 0.001586 0.002027
7.80728 10.64307 2.47066 0.003001 0.005194 0.011671
6.38248 12.53660 1.74700 0.012476 0.002807 0.013518
7.86522 1.43556 5.02060 0.000717 -0.011460 -0.006664
9.30204 13.00439 5.75180 -0.000865 -0.003412 0.004367
4.01255 2.70658 3.05295 0.009960 -0.001633 0.006707
2.83902 3.45155 0.97941 -0.005259 0.005118 0.003816
5.91492 1.53647 12.06459 -0.007145 -0.004946 -0.004852
7.07385 0.86160 0.63357 0.000085 -0.002879 0.003957
11.31228 6.62983 10.37722 0.014004 -0.000434 0.007584
3.79189 2.87116 12.21445 -0.005483 -0.000968 0.004582
-----------------------------------------------------------------------------------
total drift: -0.006397 -0.042243 0.015314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5210357914 eV
energy without entropy= -1428.5698535147 energy(sigma->0) = -1428.53730837
d Force = 0.2666904E-03[ 0.218E-03, 0.315E-03] d Energy = 0.2830379E-03-0.163E-04
d Force = 0.9949233E-01[ 0.995E-01, 0.995E-01] d Ewald = 0.9949312E-01-0.796E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000283 1 .order -0.000267 -0.000315 -0.000218
(g-gl).g = 0.238E-02 g.g = 0.228E-02 gl.gl = 0.197E-02
g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho =-0.273E-03
gamma = 1.20779
trial = 0.16126
opt step = 0.52651 (harmonic = 0.52651) maximal distance =0.00198726
next E = -1428.521267 (d E = -0.00051)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2832335E-03 (-0.2828653E-01)
number of electron 692.0000028 magnetization
augmentation part 29.5107827 magnetization
free energy = -0.142852075710E+04 energy without entropy= -0.142856951113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4869293E-03 (-0.6053313E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5103290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
0.9750
free energy = -0.142852124403E+04 energy without entropy= -0.142856994335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2276198E-04 (-0.1590737E-04)
number of electron 692.0000028 magnetization
augmentation part 29.5105008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
0.9755 2.0298
free energy = -0.142852122127E+04 energy without entropy= -0.142856991084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2050852E-05 (-0.6598297E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5105008 magnetization
free energy = -0.142852122332E+04 energy without entropy= -0.142856984022E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1238 2 -55.2127 3 -55.2320 4 -57.1464 5 -55.0748
6 -55.2799 7 -55.2967 8 -55.1814 9 -57.2210 10 -57.2412
11 -55.3378 12 -54.4197 13 -54.3001 14 -55.8524 15 -54.3549
16 -54.4695 17 -55.6660 18 -54.2428 19 -54.3427 20 -55.3918
21 -54.3962 22 -54.2345 23 -57.4082 24 -55.5183 25 -55.5144
26 -57.4513 27 -55.4181 28 -55.5238 29 -55.4891 30 -55.3396
31 -57.3833 32 -57.4315 33 -55.3073 34 -54.1095 35 -54.0592
36 -55.4186 37 -53.8667 38 -54.1304 39 -55.5625 40 -54.1266
41 -54.2937 42 -55.2418 43 -54.2545 44 -54.1134 45 -57.2936
46 -55.3204 47 -55.4017 48 -57.2867 49 -55.2693 50 -55.4729
51 -55.2414 52 -55.1871 53 -56.9302 54 -57.4839 55 -55.3601
56 -54.1939 57 -54.2811 58 -55.6862 59 -54.1658 60 -54.2597
61 -55.9648 62 -54.3696 63 -54.5450 64 -55.3873 65 -54.6561
66 -54.4994 67 -57.2032 68 -55.3785 69 -55.3816 70 -57.2703
71 -55.2224 72 -55.3255 73 -55.3690 74 -55.2996 75 -57.3090
76 -57.1624 77 -55.2926 78 -54.1540 79 -54.2086 80 -55.7370
81 -54.1221 82 -54.1746 83 -56.4332 84 -55.0131 85 -55.0154
86 -56.0285 87 -55.1699 88 -54.6060 89 -57.8557 90 -55.5859
91 -55.5936 92 -57.7061 93 -55.4009 94 -55.4284 95 -55.4090
96 -55.3882 97 -57.3346 98 -57.2804 99 -55.4366 100 -54.5311
101 -54.4174 102 -55.8486 103 -54.2982 104 -54.5079 105 -55.4458
106 -53.7725 107 -53.8355 108 -53.6431 109 -53.9654 110 -54.0307
111 -70.2490 112 -70.5990 113 -70.8937 114 -70.8527 115 -70.6741
116 -70.5556 117 -70.5814 118 -70.6812 119 -71.1743 120 -70.7834
121 -77.2430 122 -75.8168 123 -75.7940 124 -75.9229 125 -75.9787
126 -76.8486 127 -76.0779 128 -76.1727 129 -76.1255 130 -76.1342
131 -77.2915 132 -76.0755 133 -75.9209 134 -75.5147 135 -75.7350
136 -77.1825 137 -75.8338 138 -76.0053 139 -75.9954 140 -75.8713
141 -77.1129 142 -76.6747 143 -76.4308 144 -76.0473 145 -75.9708
146 -37.9372 147 -38.0879 148 -37.6013 149 -37.6122 150 -37.7362
151 -37.7461 152 -37.4631 153 -37.4879 154 -37.7320 155 -37.6363
156 -38.3895 157 -38.1986 158 -37.2628 159 -37.3948 160 -36.9443
161 -37.2648 162 -37.3171 163 -37.4056 164 -37.5576 165 -37.4208
166 -38.2710 167 -38.1046 168 -37.2436 169 -37.7076 170 -37.3996
171 -37.4223 172 -37.6059 173 -37.7131 174 -38.0223 175 -37.8553
176 -38.1657 177 -38.2535 178 -37.2517 179 -37.6670 180 -37.3574
181 -37.1845 182 -37.8584 183 -38.1008 184 -38.1708 185 -37.7248
186 -38.3117 187 -38.3493 188 -37.6852 189 -37.7277 190 -37.5811
191 -37.8008 192 -36.8658 193 -37.0268 194 -37.3208 195 -37.5581
196 -39.8251 197 -36.8064
E-fermi : -0.3742 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9686 2.00000
2 -22.6693 2.00000
3 -22.6303 2.00000
4 -22.6189 2.00000
5 -22.6052 2.00000
6 -22.5530 2.00000
7 -22.5377 2.00000
8 -22.5146 2.00000
9 -22.4467 2.00000
10 -22.4235 2.00000
11 -22.3815 2.00000
12 -22.3717 2.00000
13 -22.3339 2.00000
14 -22.2711 2.00000
15 -22.1990 2.00000
16 -22.0807 2.00000
17 -22.0636 2.00000
18 -21.9589 2.00000
19 -21.9092 2.00000
20 -21.8696 2.00000
21 -21.8637 2.00000
22 -21.8402 2.00000
23 -21.7819 2.00000
24 -21.7156 2.00000
25 -21.4639 2.00000
26 -20.2586 2.00000
27 -19.9286 2.00000
28 -19.8625 2.00000
29 -19.8522 2.00000
30 -19.7584 2.00000
31 -19.7207 2.00000
32 -19.7080 2.00000
33 -19.6852 2.00000
34 -19.6396 2.00000
35 -19.3555 2.00000
36 -18.1430 2.00000
37 -18.0787 2.00000
38 -17.9569 2.00000
39 -17.9208 2.00000
40 -17.7279 2.00000
41 -17.2632 2.00000
42 -17.1146 2.00000
43 -17.0959 2.00000
44 -16.9542 2.00000
45 -16.8825 2.00000
46 -16.8265 2.00000
47 -16.7480 2.00000
48 -16.6713 2.00000
49 -16.5700 2.00000
50 -16.3816 2.00000
51 -16.0015 2.00000
52 -15.9336 2.00000
53 -15.8428 2.00000
54 -15.7345 2.00000
55 -15.5993 2.00000
56 -15.3454 2.00000
57 -15.2523 2.00000
58 -15.2285 2.00000
59 -15.0580 2.00000
60 -14.9867 2.00000
61 -14.9701 2.00000
62 -14.7612 2.00000
63 -14.7299 2.00000
64 -14.7011 2.00000
65 -14.4052 2.00000
66 -14.3132 2.00000
67 -14.2776 2.00000
68 -14.1982 2.00000
69 -14.1755 2.00000
70 -14.1551 2.00000
71 -14.0644 2.00000
72 -14.0152 2.00000
73 -13.9680 2.00000
74 -13.9534 2.00000
75 -13.9048 2.00000
76 -13.8455 2.00000
77 -13.6924 2.00000
78 -13.6213 2.00000
79 -13.4707 2.00000
80 -13.3633 2.00000
81 -13.0233 2.00000
82 -12.8987 2.00000
83 -12.8653 2.00000
84 -12.7604 2.00000
85 -12.6414 2.00000
86 -12.5464 2.00000
87 -12.5342 2.00000
88 -12.4847 2.00000
89 -12.4269 2.00000
90 -12.2657 2.00000
91 -12.1510 2.00000
92 -11.9819 2.00000
93 -11.9419 2.00000
94 -11.7171 2.00000
95 -11.6907 2.00000
96 -11.5999 2.00000
97 -11.4395 2.00000
98 -11.4283 2.00000
99 -11.3021 2.00000
100 -11.1849 2.00000
101 -11.1533 2.00000
102 -11.0513 2.00000
103 -11.0236 2.00000
104 -10.9785 2.00000
105 -10.9505 2.00000
106 -10.8809 2.00000
107 -10.8162 2.00000
108 -10.6697 2.00000
109 -10.6281 2.00000
110 -10.5482 2.00000
111 -10.5242 2.00000
112 -10.5077 2.00000
113 -10.3985 2.00000
114 -10.3544 2.00000
115 -10.3122 2.00000
116 -10.2512 2.00000
117 -10.2448 2.00000
118 -10.1792 2.00000
119 -10.1626 2.00000
120 -10.0796 2.00000
121 -10.0319 2.00000
122 -9.9850 2.00000
123 -9.8996 2.00000
124 -9.7787 2.00000
125 -9.6904 2.00000
126 -9.5511 2.00000
127 -9.4497 2.00000
128 -9.3964 2.00000
129 -9.3065 2.00000
130 -9.1960 2.00000
131 -9.1549 2.00000
132 -9.0950 2.00000
133 -9.0770 2.00000
134 -9.0222 2.00000
135 -8.9284 2.00000
136 -8.8384 2.00000
137 -8.7972 2.00000
138 -8.7812 2.00000
139 -8.7658 2.00000
140 -8.6847 2.00000
141 -8.6726 2.00000
142 -8.4454 2.00000
143 -8.3811 2.00000
144 -8.3265 2.00000
145 -8.2623 2.00000
146 -8.1199 2.00000
147 -8.0834 2.00000
148 -8.0567 2.00000
149 -7.9916 2.00000
150 -7.8868 2.00000
151 -7.8407 2.00000
152 -7.8217 2.00000
153 -7.7760 2.00000
154 -7.7676 2.00000
155 -7.6921 2.00000
156 -7.6468 2.00000
157 -7.6028 2.00000
158 -7.5485 2.00000
159 -7.5026 2.00000
160 -7.4027 2.00000
161 -7.3683 2.00000
162 -7.3211 2.00000
163 -7.2773 2.00000
164 -7.1923 2.00000
165 -7.1748 2.00000
166 -7.1379 2.00000
167 -7.1184 2.00000
168 -7.1002 2.00000
169 -7.0934 2.00000
170 -7.0783 2.00000
171 -7.0322 2.00000
172 -7.0101 2.00000
173 -6.9981 2.00000
174 -6.9828 2.00000
175 -6.9434 2.00000
176 -6.9145 2.00000
177 -6.8901 2.00000
178 -6.8686 2.00000
179 -6.8335 2.00000
180 -6.8011 2.00000
181 -6.7902 2.00000
182 -6.7733 2.00000
183 -6.7242 2.00000
184 -6.7178 2.00000
185 -6.6672 2.00000
186 -6.6621 2.00000
187 -6.6375 2.00000
188 -6.6156 2.00000
189 -6.5669 2.00000
190 -6.5491 2.00000
191 -6.4989 2.00000
192 -6.4549 2.00000
193 -6.4365 2.00000
194 -6.4159 2.00000
195 -6.3762 2.00000
196 -6.3561 2.00000
197 -6.3537 2.00000
198 -6.3332 2.00000
199 -6.3133 2.00000
200 -6.2698 2.00000
201 -6.2473 2.00000
202 -6.2056 2.00000
203 -6.1726 2.00000
204 -6.1571 2.00000
205 -6.1242 2.00000
206 -6.1020 2.00000
207 -6.0836 2.00000
208 -6.0761 2.00000
209 -6.0272 2.00000
210 -6.0084 2.00000
211 -5.9816 2.00000
212 -5.9710 2.00000
213 -5.9272 2.00000
214 -5.9201 2.00000
215 -5.8930 2.00000
216 -5.8819 2.00000
217 -5.8673 2.00000
218 -5.8440 2.00000
219 -5.8274 2.00000
220 -5.8033 2.00000
221 -5.7756 2.00000
222 -5.7452 2.00000
223 -5.7336 2.00000
224 -5.6875 2.00000
225 -5.6687 2.00000
226 -5.6610 2.00000
227 -5.6136 2.00000
228 -5.5927 2.00000
229 -5.5519 2.00000
230 -5.5273 2.00000
231 -5.5076 2.00000
232 -5.4940 2.00000
233 -5.4923 2.00000
234 -5.4392 2.00000
235 -5.4281 2.00000
236 -5.3745 2.00000
237 -5.3542 2.00000
238 -5.3328 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3809.17123 68.34762 -2979.50772 -188.35351 2248.57967 1113.84613
Hartree 6000.71047 9643.91182 6515.32307 -311.93986 1145.19824 195.82567
E(xc) -2772.66381 -2774.54420 -2772.28181 0.99422 5.77921 4.93462
Local -10826.57620-18439.10497-12228.48384 526.91925 -3322.75497 -1229.54107
n-local -1260.12540 -1258.74796 -1258.16800 -8.06369 -0.07652 -5.09411
augment 137.04414 139.33163 140.82514 -0.36429 2.29901 0.26743
Kinetic 11610.79107 11704.74044 11663.92756 -17.61152 -80.04778 -76.57535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6918879 -15.7665485 -18.0665131 1.5806110 -1.0231423 3.6633285
in kB -12.9070314 -10.3341710 -11.8416808 1.0360102 -0.6706178 2.4011256
external PRESSURE = -11.6942944 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.406E+02 0.218E+02 0.633E+02 0.429E+02 -.232E+02 -.685E+02 -.231E+01 0.137E+01 0.525E+01 0.688E-03 -.300E-03 -.239E-03
0.240E+02 -.180E+02 -.570E+02 -.264E+02 0.193E+02 0.622E+02 0.240E+01 -.138E+01 -.522E+01 0.557E-04 0.387E-04 -.718E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.549E+02 -.577E+02 0.637E-01 0.503E+01 0.300E+01 -.530E-03 0.298E-03 0.167E-03
0.380E+02 0.215E+02 0.614E+02 -.415E+02 -.222E+02 -.661E+02 0.351E+01 0.635E+00 0.463E+01 -.396E-03 0.913E-03 0.445E-03
-.117E+00 -.462E+02 -.370E+02 0.122E-01 0.512E+02 0.400E+02 0.107E+00 -.507E+01 -.293E+01 -.576E-03 -.253E-03 -.381E-03
-.278E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.516E+02 -.334E+01 -.509E+00 -.478E+01 -.337E-03 -.798E-04 -.252E-04
0.378E+02 -.162E+02 -.445E+02 -.399E+02 0.176E+02 0.499E+02 0.209E+01 -.138E+01 -.534E+01 0.528E-03 -.408E-04 -.310E-03
0.440E+02 -.295E+02 -.178E+02 -.488E+02 0.326E+02 0.182E+02 0.482E+01 -.311E+01 -.445E+00 0.425E-03 -.681E-04 -.991E-04
-.142E+02 0.260E+02 0.247E+02 0.164E+02 -.275E+02 -.297E+02 -.222E+01 0.151E+01 0.507E+01 -.438E-03 0.409E-04 0.148E-03
-.396E+02 0.359E+02 0.209E+02 0.446E+02 -.388E+02 -.213E+02 -.494E+01 0.292E+01 0.491E+00 -.108E-02 0.472E-03 0.770E-03
0.559E+02 0.250E+01 0.318E+02 -.615E+02 -.433E+01 -.361E+02 0.558E+01 0.183E+01 0.431E+01 -.594E-03 -.680E-03 -.101E-02
0.989E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.225E+02 0.291E+01 -.182E+01 0.485E+01 0.316E-03 -.395E-03 0.337E-03
-----------------------------------------------------------------------------------------------
0.928E+01 0.483E+01 0.597E+02 0.437E-12 -.401E-12 -.124E-11 -.926E+01 -.486E+01 -.597E+02 -.218E-01 -.243E-01 0.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63620 5.98980 11.90607 -0.017941 -0.020087 -0.005766
0.32981 6.68854 12.47279 0.003464 -0.004329 0.000765
0.41683 7.96335 11.89543 0.001318 0.000115 -0.003014
12.81003 8.07837 10.89611 -0.019153 -0.025917 0.000258
1.33972 8.90696 12.33182 -0.003763 -0.010180 -0.000598
2.15172 8.48997 13.37962 0.004954 0.000323 0.003544
2.04406 7.20616 0.46878 -0.003852 0.003880 -0.007837
1.13702 6.25334 0.02106 -0.002222 0.002134 -0.003704
2.89545 7.17465 1.68472 0.005921 0.003054 0.004793
3.01359 9.31953 0.74958 0.008516 0.002873 -0.001402
3.66217 9.06914 3.11617 0.010539 0.003665 -0.003869
4.59894 10.09114 3.25672 0.014244 0.011358 -0.006393
4.68930 10.80173 4.45521 -0.000536 0.001242 -0.000443
3.83691 10.46995 5.50626 0.008237 0.014149 0.008342
2.90684 9.43090 5.37418 -0.004552 0.006695 0.016733
2.81985 8.73166 4.18451 -0.010006 -0.009084 -0.008749
4.48477 12.27234 7.02731 0.000753 -0.013464 -0.001324
5.87290 12.37263 7.06280 0.009227 -0.002952 -0.003798
6.45563 0.02936 7.63969 0.011493 0.001786 -0.000332
5.64674 1.03851 8.16460 0.016361 0.016185 0.007629
4.25432 0.94518 8.08509 -0.002401 0.017947 0.006936
3.67903 13.29573 7.51357 -0.007603 -0.007335 -0.008003
7.20336 2.06133 9.86146 0.015840 -0.023859 0.007071
7.32475 3.43112 10.43259 -0.002926 0.008195 0.001322
6.36669 4.24692 9.82247 -0.001851 -0.004188 0.001009
5.67933 3.45041 8.78347 -0.002936 0.014440 0.001558
6.16333 5.57802 10.17513 0.003792 -0.001564 -0.004614
7.03777 6.05972 11.14134 0.000054 -0.005062 -0.002225
8.01554 5.25167 11.72728 -0.000049 -0.000778 -0.001328
8.18420 3.90653 11.41697 0.003129 0.008821 0.014467
8.86846 6.10453 12.58229 0.015852 -0.000952 0.004055
7.23245 7.45255 11.62654 -0.004651 0.020894 -0.004005
9.29395 8.56338 12.57559 0.016549 -0.000301 0.009087
10.26348 8.50264 0.07968 -0.010658 0.005141 -0.012391
11.25444 9.47513 0.11156 -0.019909 -0.002591 -0.015747
11.25831 10.53115 12.67500 0.001164 -0.007462 0.005056
10.22418 10.63654 11.74497 0.003666 -0.019836 0.014006
9.24342 9.65157 11.68864 0.008936 -0.015602 0.014919
12.58305 11.97099 0.45507 -0.002617 0.003960 0.013297
0.45224 12.10190 0.79522 0.029805 -0.001131 -0.004202
0.77447 12.50100 2.09806 -0.008476 -0.001634 0.007524
13.21651 12.80263 3.02525 -0.007189 -0.007344 0.006236
11.88178 12.77775 2.59789 -0.012265 0.001563 0.006023
11.56005 12.34848 1.32675 -0.019981 0.003641 0.000878
12.56908 12.32028 5.32103 0.010499 0.009660 -0.011794
12.62823 13.03281 6.60170 0.001916 0.002682 -0.007455
0.21215 0.48118 6.49964 0.003945 0.006946 -0.002678
0.69040 0.53453 5.07326 -0.000471 0.000389 0.001923
0.63527 1.17103 7.63275 0.009043 0.003187 -0.000380
13.34096 0.96545 8.81801 -0.012680 -0.002667 -0.005271
12.17646 0.20192 8.79635 0.003034 0.011909 0.000069
11.80712 12.89121 7.70863 0.009277 0.006858 -0.010547
11.48346 0.30860 10.09168 -0.009344 0.000186 -0.002608
0.07310 1.49352 10.19747 -0.008752 -0.013277 0.005042
11.95408 1.47111 12.24753 0.009704 0.010988 0.009230
10.60477 1.48562 12.64664 0.023877 0.005804 0.008093
10.21039 1.92999 0.44595 0.008434 0.002495 0.006856
11.18635 2.39230 1.33042 0.005748 0.003667 0.003097
12.53085 2.35920 0.95433 -0.020691 -0.003635 -0.003834
12.93294 1.88917 13.16818 -0.000990 0.004819 0.011696
9.79539 3.38477 3.08803 0.002861 -0.002987 0.006805
8.84892 4.02707 2.28225 0.008662 -0.006018 0.008004
7.78140 4.70817 2.87164 0.006462 -0.002774 0.016723
7.65245 4.75103 4.25749 -0.001176 -0.005226 0.013602
8.59497 4.09349 5.06101 0.008505 -0.002475 -0.016155
9.65695 3.40857 4.48398 -0.013031 0.011380 -0.016351
5.41966 5.38035 5.41957 -0.005184 -0.008035 0.000701
5.14745 6.52113 6.36696 0.002138 -0.001760 -0.003201
6.25878 7.37288 6.35725 -0.000680 -0.001321 -0.004466
7.20047 6.88325 5.32807 0.016921 0.006456 -0.011672
6.40890 8.45041 7.22640 0.004863 0.001307 0.001905
5.34134 8.65761 8.08771 -0.010659 0.005837 0.004053
4.18560 7.87539 8.04720 -0.005431 0.004145 0.002028
4.05616 6.77453 7.19816 -0.000641 -0.005902 -0.008848
3.18462 8.50016 8.95748 -0.012946 -0.011302 -0.001862
5.14474 9.75657 9.06296 0.004373 0.000000 -0.007663
3.08209 10.79026 10.02792 0.012770 -0.007554 -0.005595
1.71979 10.94563 9.75039 0.009535 -0.005165 0.004554
1.05187 12.11630 10.09792 0.001825 -0.008087 -0.001837
1.75692 13.19503 10.63815 0.001130 0.007234 -0.000838
3.08517 12.99803 11.03060 -0.002582 -0.005522 -0.001751
3.74129 11.79921 10.75162 -0.000502 0.000162 0.003448
1.51626 3.64512 10.05162 0.024991 0.006244 0.007097
0.11617 3.06735 10.20177 0.008966 0.005745 0.011095
12.58989 3.59462 9.24922 0.004296 -0.017819 0.021760
12.98693 4.30942 8.17143 0.000361 0.015832 -0.023906
0.92534 4.53391 7.86052 0.018739 -0.005315 0.007537
1.88183 4.19063 8.75357 -0.000464 0.004347 -0.017380
11.09970 5.87598 7.96147 -0.007297 0.010862 -0.004009
10.88956 6.99979 7.04360 -0.002718 0.006640 -0.006089
11.53316 6.71257 5.83089 0.002146 0.007149 -0.016542
12.32245 5.46843 6.01943 -0.024931 0.018216 0.014057
11.40476 7.53618 4.71459 -0.000109 -0.001669 -0.000126
10.64551 8.68266 4.92852 0.006867 -0.006200 -0.004759
10.12396 9.01660 6.18001 0.003747 -0.007043 0.010531
10.20392 8.18189 7.28249 0.004391 -0.008321 0.006740
9.34788 10.26497 6.05492 -0.010603 0.015897 0.005258
10.11172 9.66550 3.94917 -0.004614 0.003468 -0.002728
8.62481 11.69494 4.17037 -0.008532 0.012658 -0.011084
7.83024 11.58177 3.02446 0.003252 0.005136 0.005201
7.03716 12.65281 2.60978 0.011212 0.008593 0.019075
7.04031 0.37091 3.35502 0.007598 -0.021038 -0.001462
7.87887 0.49771 4.46837 0.000170 -0.014008 -0.008604
8.67140 12.90790 4.87114 -0.008200 -0.005328 -0.018319
5.58912 1.72739 1.95891 0.008271 -0.005304 0.000387
4.40129 2.45597 2.06489 -0.010705 0.011499 0.014905
3.75721 2.86717 0.90094 0.002007 -0.000578 -0.012233
4.31177 2.54607 13.11426 0.012312 -0.009168 0.012596
5.49602 1.81322 13.03263 -0.007662 0.003148 0.002331
6.13699 1.41085 0.71422 0.005193 -0.003290 -0.027618
12.09795 6.88096 10.98777 0.001384 0.014105 -0.005012
3.39544 8.49348 1.84277 0.008625 0.005094 0.016679
6.20860 2.14911 8.85242 -0.000792 -0.014128 -0.003077
8.43367 7.44312 12.38059 -0.004993 -0.014607 -0.007885
13.39883 13.01747 4.42329 0.001614 -0.010641 -0.009127
12.31010 1.05213 10.93333 -0.002230 -0.007628 -0.034714
6.72971 5.63194 4.90987 -0.022658 0.012102 0.014183
3.78697 9.66489 9.49763 0.002135 0.008057 -0.003119
12.06805 5.04128 7.36743 0.010071 -0.028338 0.012893
9.32067 10.57727 4.69160 0.002287 -0.007198 0.007941
3.80248 11.09826 6.72702 -0.003601 -0.000748 -0.003571
12.21112 4.86772 12.15136 0.005126 0.007158 0.000143
12.56718 8.98440 10.11171 -0.009094 0.002703 -0.009493
3.09689 6.24299 2.44851 0.003784 0.005869 0.012680
3.32236 10.49237 0.60763 -0.001868 -0.019970 0.013143
12.28831 11.47489 12.67123 0.013730 0.005803 -0.018746
7.78428 1.04507 10.20211 -0.010925 0.024895 0.003834
4.82489 3.82928 7.99402 -0.009072 -0.002362 -0.014682
9.78580 5.74113 13.30074 0.006388 0.006029 0.007277
6.52177 8.42400 11.41461 0.004922 -0.015348 -0.004811
10.94267 2.76838 2.64294 -0.004175 0.000888 -0.011893
11.95741 11.28813 5.08099 -0.010150 -0.016130 -0.006140
1.51958 1.26889 4.56760 -0.005096 -0.006049 0.017904
10.37339 13.31828 10.34433 0.008171 -0.002359 -0.013740
2.28137 3.71229 11.02083 -0.015164 -0.003556 -0.026648
1.26009 1.01528 10.83397 -0.002803 0.010909 0.005905
4.71889 4.43208 5.13259 -0.002267 0.001649 -0.004352
8.19791 7.43819 4.88672 -0.034441 -0.006568 0.021411
2.04439 8.10168 9.16727 0.017284 -0.001474 -0.005040
5.95793 10.59638 9.40142 -0.006233 0.002550 0.004053
6.21311 1.44259 3.16078 -0.008128 0.012064 -0.000825
10.54798 5.67137 9.04159 0.005613 -0.003903 -0.000332
13.07171 4.90286 5.24303 0.003084 -0.001421 -0.010841
8.79478 10.88441 6.96066 0.002228 -0.003548 -0.010902
10.25461 9.68247 2.74155 -0.006528 0.009590 0.006152
1.38180 9.91461 11.92395 -0.000256 -0.008457 0.003883
1.04186 5.26542 0.47252 0.004223 0.005489 0.008118
5.23516 10.36130 2.41627 -0.009855 -0.005574 0.002016
5.40131 11.61958 4.54924 0.000453 0.000309 0.000931
2.23080 9.21156 6.20080 -0.003125 0.007626 0.012156
2.07818 7.94131 4.07100 -0.005209 0.003978 0.002903
6.51674 11.56709 6.71673 -0.003795 0.000254 0.001737
7.53948 0.08262 7.72929 -0.004624 0.003254 0.007238
3.63002 1.72773 8.50957 -0.000803 0.005642 0.006497
2.60127 13.15644 7.50452 -0.005218 -0.004574 -0.000595
5.40227 6.19854 9.70420 0.007570 -0.005872 -0.004200
8.96077 3.29619 11.87885 -0.007841 0.009834 0.002088
10.28463 7.69178 0.80039 -0.002693 0.013132 -0.012399
12.02934 9.42891 0.87528 -0.003527 0.003652 -0.002743
10.18132 11.48604 11.06664 0.006939 0.004690 -0.006345
8.44183 9.74136 10.95639 0.005919 -0.002643 -0.004778
1.24981 11.84198 0.09950 -0.002724 -0.003987 -0.009737
1.81730 12.53313 2.41526 0.000188 -0.000356 -0.004294
11.08500 13.07066 3.28163 0.011822 -0.000496 -0.006988
10.51946 12.28042 1.01176 0.012141 -0.001219 0.001135
1.49983 1.83234 7.59881 0.000537 0.002319 0.003772
10.94317 12.22560 7.74277 -0.008494 -0.009305 -0.007309
9.83798 1.11448 11.97012 -0.017918 -0.006948 -0.006802
9.16343 1.89370 0.74439 -0.006456 -0.005378 0.002767
13.28935 2.67855 1.67074 0.007612 -0.005369 -0.003711
0.51891 1.85010 12.87507 0.005241 -0.000835 0.002032
8.98205 4.06349 1.20469 0.000482 0.001936 -0.007220
7.06363 5.24397 2.24944 -0.004099 0.000965 -0.019795
8.50299 4.14597 6.14820 -0.001203 -0.002669 0.002378
10.40876 2.90554 5.09431 -0.010271 0.006515 0.006550
7.28435 9.09908 7.23494 -0.002629 0.006152 0.003119
3.15924 6.15960 7.18035 -0.003523 -0.002698 -0.002173
1.14606 10.14389 9.29263 -0.003291 0.005660 0.002889
13.45393 12.14110 9.96846 -0.005416 0.001850 -0.004187
3.61306 0.33062 11.54540 0.001332 -0.001690 -0.002085
4.78061 11.67819 11.04587 -0.014813 0.000110 0.000412
13.25370 3.36309 11.24555 0.004362 0.013958 0.006663
11.53417 3.42573 9.45593 -0.011146 0.005724 -0.006791
1.19920 5.01116 6.91918 -0.006418 -0.000719 -0.003320
2.93440 4.40645 8.57373 -0.004780 -0.006517 -0.000382
11.83676 7.28429 3.74522 -0.005608 0.004995 0.005668
9.75388 8.42715 8.24479 -0.002597 0.003346 0.002243
7.80709 10.64295 2.47136 0.004555 -0.000137 0.009695
6.38295 12.53636 1.74659 0.009162 0.001780 0.010120
7.86506 1.43566 5.01983 0.001805 -0.003028 0.000982
9.30154 13.00494 5.75263 0.005507 -0.005511 0.010445
4.01372 2.70644 3.05335 0.009510 -0.001050 0.009550
2.83970 3.45199 0.98079 -0.005579 0.003828 0.004006
5.91449 1.53592 12.06499 -0.008583 -0.004763 -0.002416
7.07395 0.86108 0.63331 -0.004907 0.000453 0.005658
11.31306 6.62910 10.37754 0.019873 0.000621 0.013037
3.79122 2.87071 12.21497 -0.004782 -0.000930 0.005835
-----------------------------------------------------------------------------------
total drift: -0.005488 -0.048539 0.014194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5212233223 eV
energy without entropy= -1428.5698402188 energy(sigma->0) = -1428.53742895
d Force = 0.1308051E-03[-0.233E-03, 0.495E-03] d Energy = 0.1875309E-03-0.567E-04
d Force = 0.2254375E+00[ 0.226E+00, 0.225E+00] d Ewald = 0.2254380E+00-0.564E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3521996E-04 (-0.2889729E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5106493 magnetization
free energy = -0.142852118605E+04 energy without entropy= -0.142856982611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4967325E-04 (-0.6270097E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5107768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
0.9245
free energy = -0.142852123572E+04 energy without entropy= -0.142856986986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.3509449E-05 (-0.1445806E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5107768 magnetization
free energy = -0.142852123222E+04 energy without entropy= -0.142856986319E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1248 2 -55.2129 3 -55.2320 4 -57.1467 5 -55.0745
6 -55.2798 7 -55.2966 8 -55.1813 9 -57.2208 10 -57.2413
11 -55.3383 12 -54.4201 13 -54.3003 14 -55.8526 15 -54.3554
16 -54.4698 17 -55.6661 18 -54.2431 19 -54.3428 20 -55.3918
21 -54.3965 22 -54.2347 23 -57.4082 24 -55.5182 25 -55.5142
26 -57.4513 27 -55.4178 28 -55.5236 29 -55.4887 30 -55.3394
31 -57.3833 32 -57.4317 33 -55.3065 34 -54.1091 35 -54.0587
36 -55.4178 37 -53.8664 38 -54.1299 39 -55.5622 40 -54.1267
41 -54.2935 42 -55.2417 43 -54.2544 44 -54.1131 45 -57.2934
46 -55.3202 47 -55.4016 48 -57.2869 49 -55.2694 50 -55.4726
51 -55.2415 52 -55.1871 53 -56.9300 54 -57.4837 55 -55.3596
56 -54.1935 57 -54.2810 58 -55.6859 59 -54.1655 60 -54.2596
61 -55.9644 62 -54.3693 63 -54.5449 64 -55.3869 65 -54.6558
66 -54.4989 67 -57.2028 68 -55.3783 69 -55.3815 70 -57.2701
71 -55.2225 72 -55.3254 73 -55.3693 74 -55.3000 75 -57.3094
76 -57.1621 77 -55.2926 78 -54.1542 79 -54.2089 80 -55.7372
81 -54.1224 82 -54.1747 83 -56.4332 84 -55.0132 85 -55.0157
86 -56.0293 87 -55.1694 88 -54.6059 89 -57.8556 90 -55.5862
91 -55.5938 92 -57.7063 93 -55.4006 94 -55.4282 95 -55.4091
96 -55.3882 97 -57.3344 98 -57.2800 99 -55.4366 100 -54.5310
101 -54.4175 102 -55.8487 103 -54.2987 104 -54.5079 105 -55.4466
106 -53.7731 107 -53.8357 108 -53.6433 109 -53.9655 110 -54.0310
111 -70.2490 112 -70.5987 113 -70.8934 114 -70.8524 115 -70.6743
116 -70.5552 117 -70.5809 118 -70.6810 119 -71.1745 120 -70.7826
121 -77.2422 122 -75.8185 123 -75.7922 124 -75.9232 125 -75.9793
126 -76.8475 127 -76.0786 128 -76.1722 129 -76.1255 130 -76.1346
131 -77.2921 132 -76.0755 133 -75.9218 134 -75.5143 135 -75.7348
136 -77.1824 137 -75.8348 138 -76.0051 139 -75.9974 140 -75.8708
141 -77.1133 142 -76.6750 143 -76.4298 144 -76.0488 145 -75.9708
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3808.46201 68.52765 -2980.32475 -188.89077 2248.79771 1113.11932
Hartree 6001.03907 9644.03153 6514.89345 -312.30286 1145.35183 195.36163
E(xc) -2772.66266 -2774.54476 -2772.28500 0.99355 5.77991 4.93404
Local -10827.55637-18439.39255-12227.28809 527.79939 -3323.13796 -1228.36219
n-local -1260.13003 -1258.74737 -1258.16635 -8.06333 -0.07597 -5.08526
augment 137.04471 139.33229 140.82708 -0.36367 2.29954 0.26725
Kinetic 11610.74260 11704.72496 11663.98146 -17.59629 -80.04779 -76.60532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6855980 -15.7691610 -18.0631190 1.5760137 -1.0327366 3.6294734
in kB -12.9029087 -10.3358833 -11.8394562 1.0329969 -0.6769063 2.3789353
external PRESSURE = -11.6927494 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.659E+02 0.176E+02 0.126E+02 -.701E+02 -.197E+02 -.164E+02 0.418E+01 0.217E+01 0.376E+01 -.221E-03 -.159E-03 0.216E-03
0.654E+02 0.122E+02 -.858E+01 -.709E+02 -.124E+02 0.102E+02 0.557E+01 0.221E+00 -.157E+01 0.203E-03 -.164E-03 0.232E-03
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-----------------------------------------------------------------------------------------------
0.922E+01 0.482E+01 0.598E+02 0.426E-13 -.120E-11 0.251E-11 -.924E+01 -.487E+01 -.597E+02 0.824E-02 -.437E-02 0.558E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63594 5.98980 11.90576 -0.011154 -0.012278 -0.003664
0.32977 6.68859 12.47253 0.000590 -0.004884 -0.000235
0.41681 7.96347 11.89520 -0.003623 -0.004984 -0.003803
12.80976 8.07845 10.89589 -0.016246 -0.018888 -0.001685
1.33968 8.90698 12.33171 -0.002179 -0.008927 0.000439
2.15173 8.48998 13.37951 0.005287 0.001387 0.004886
2.04406 7.20617 0.46862 -0.001937 0.005103 -0.005256
1.13701 6.25341 0.02080 -0.003394 0.001685 -0.003548
2.89566 7.17463 1.68457 0.003185 0.001747 0.003067
3.01368 9.31955 0.74957 0.005960 -0.002840 -0.001803
3.66247 9.06903 3.11611 0.008271 0.003411 -0.002454
4.59915 10.09113 3.25673 0.010909 0.011214 -0.002453
4.68924 10.80166 4.45530 -0.002336 0.000037 0.000364
3.83685 10.46982 5.50638 0.008471 0.013473 0.005230
2.90685 9.43072 5.37421 -0.005218 0.005077 0.012699
2.82006 8.73149 4.18440 -0.008718 -0.004440 -0.004805
4.48475 12.27215 7.02728 0.000364 -0.009988 0.000760
5.87286 12.37252 7.06273 0.008918 -0.001147 -0.003194
6.45554 0.02938 7.63950 0.009355 0.000828 0.000348
5.64668 1.03857 8.16448 0.014972 0.011903 0.006632
4.25422 0.94518 8.08497 -0.002248 0.015089 0.006300
3.67899 13.29556 7.51349 -0.005337 -0.003680 -0.006759
7.20355 2.06119 9.86135 0.008668 -0.013676 0.003998
7.32474 3.43108 10.43246 0.000624 0.007106 0.004282
6.36658 4.24681 9.82244 -0.001632 -0.004684 0.000473
5.67919 3.45032 8.78342 -0.001706 0.013821 0.002176
6.16315 5.57787 10.17519 0.007072 -0.000113 -0.001708
7.03764 6.05963 11.14142 -0.001086 -0.003589 -0.003782
8.01552 5.25163 11.72728 0.000504 0.001757 -0.000569
8.18425 3.90656 11.41690 0.000597 0.006195 0.011294
8.86850 6.10455 12.58235 0.012319 -0.002856 0.001382
7.23219 7.45263 11.62669 0.000696 0.009595 -0.004631
9.29390 8.56330 12.57581 0.012817 -0.000253 0.005535
10.26346 8.50262 0.07969 -0.007218 0.004103 -0.008643
11.25437 9.47518 0.11143 -0.017197 -0.002832 -0.012941
11.25825 10.53128 12.67500 0.003046 -0.007360 0.004689
10.22401 10.63656 11.74515 0.003319 -0.014380 0.008164
9.24331 9.65156 11.68900 0.006089 -0.014972 0.010500
12.58312 11.97101 0.45511 -0.002432 0.005449 0.013993
0.45238 12.10197 0.79529 0.025678 -0.001455 -0.003582
0.77430 12.50101 2.09822 -0.007676 -0.001084 0.007211
13.21630 12.80266 3.02541 -0.004419 -0.006784 0.002807
11.88160 12.77776 2.59804 -0.011965 0.000575 0.002594
11.56004 12.34851 1.32680 -0.015394 0.003054 0.001550
12.56920 12.32032 5.32108 0.006890 0.006432 -0.010031
12.62827 13.03281 6.60185 0.002536 0.001387 -0.011058
0.21216 0.48119 6.49987 0.003544 0.007273 -0.001445
0.69032 0.53468 5.07352 -0.000852 -0.000949 0.000201
0.63518 1.17102 7.63308 0.010083 0.003060 -0.005458
13.34085 0.96536 8.81825 -0.010384 -0.001617 -0.006718
12.17642 0.20185 8.79650 0.000353 0.008245 -0.003517
11.80712 12.89110 7.70866 0.007982 0.008919 -0.006266
11.48337 0.30848 10.09180 -0.005983 0.001197 -0.004674
0.07300 1.49345 10.19764 -0.007857 -0.013962 0.005122
11.95421 1.47119 12.24766 0.009663 0.008716 0.005039
10.60494 1.48578 12.64668 0.019972 0.002550 0.001728
10.21031 1.93011 0.44582 0.004621 0.002407 0.010871
11.18625 2.39239 1.33030 0.004595 0.003830 0.005540
12.53073 2.35933 0.95424 -0.018233 -0.002596 0.001293
12.93307 1.88931 13.16824 0.000819 0.003783 0.010274
9.79533 3.38480 3.08798 0.004826 -0.004363 0.006099
8.84889 4.02708 2.28226 0.008465 -0.005392 0.003347
7.78151 4.70817 2.87178 0.001270 0.000201 0.015080
7.65262 4.75106 4.25763 -0.003013 -0.003514 0.013416
8.59514 4.09348 5.06106 0.005978 -0.001726 -0.012261
9.65694 3.40858 4.48389 -0.008704 0.008504 -0.014635
5.41996 5.38032 5.41964 -0.004268 -0.004714 0.001044
5.14770 6.52101 6.36702 0.000783 -0.000673 -0.003246
6.25896 7.37280 6.35732 -0.001258 0.004111 -0.001210
7.20069 6.88336 5.32821 0.008714 0.000470 -0.009779
6.40907 8.45042 7.22642 0.004179 -0.000257 0.000141
5.34145 8.65764 8.08764 -0.010067 0.004317 0.003336
4.18570 7.87545 8.04711 -0.005198 -0.002458 -0.002409
4.05637 6.77439 7.19808 -0.003368 -0.001519 -0.004506
3.18466 8.50013 8.95725 -0.005466 -0.005974 -0.000451
5.14486 9.75651 9.06284 0.003541 0.000759 -0.006725
3.08236 10.79022 10.02779 0.010272 -0.005635 -0.004066
1.72003 10.94562 9.75042 0.007125 -0.005781 0.003424
1.05203 12.11625 10.09806 0.002213 -0.008970 -0.002484
1.75703 13.19503 10.63834 -0.000974 0.005486 -0.002298
3.08529 12.99798 11.03066 0.000812 -0.005071 -0.000396
3.74150 11.79917 10.75152 -0.001512 0.002096 0.004397
1.51618 3.64523 10.05195 0.023782 0.005413 0.003449
0.11613 3.06734 10.20198 0.008914 0.004711 0.013500
12.58993 3.59454 9.24947 -0.001222 -0.012062 0.012381
12.98696 4.30947 8.17151 0.002676 0.009091 -0.014860
0.92553 4.53394 7.86081 0.008949 -0.004154 0.002135
1.88183 4.19070 8.75386 0.003808 0.002237 -0.011525
11.09960 5.87578 7.96128 -0.007155 0.011952 -0.003121
10.88949 6.99971 7.04344 -0.001481 0.002945 -0.004446
11.53311 6.71251 5.83075 0.002096 0.006165 -0.012136
12.32235 5.46851 6.01943 -0.014606 0.007675 0.008552
11.40484 7.53614 4.71455 -0.000562 -0.001214 -0.001310
10.64562 8.68255 4.92842 0.004478 -0.002445 -0.001339
10.12409 9.01651 6.17997 0.002121 -0.004576 0.008205
10.20397 8.18180 7.28240 0.003287 -0.006586 0.008402
9.34789 10.26497 6.05488 -0.005220 0.010107 -0.001519
10.11173 9.66543 3.94915 -0.005214 0.004336 0.000745
8.62483 11.69491 4.17020 -0.007671 0.011559 -0.009167
7.83026 11.58181 3.02435 0.002472 0.003270 0.004253
7.03712 12.65291 2.60989 0.009087 0.006198 0.014523
7.04019 0.37097 3.35505 0.006377 -0.018334 -0.001320
7.87879 0.49773 4.46833 0.000848 -0.010633 -0.005990
8.67136 12.90787 4.87090 -0.005208 -0.005521 -0.013908
5.58898 1.72747 1.95889 0.006017 -0.003787 -0.005808
4.40103 2.45607 2.06477 -0.006509 0.008797 0.013827
3.75711 2.86721 0.90066 0.002815 -0.001173 -0.009308
4.31193 2.54620 13.11411 0.009847 -0.008539 0.010510
5.49615 1.81341 13.03246 -0.007372 0.001872 0.004808
6.13700 1.41101 0.71410 0.001899 -0.002085 -0.021360
12.09771 6.88115 10.98756 0.003847 0.009175 -0.001123
3.39567 8.49337 1.84271 0.006876 0.007525 0.014832
6.20862 2.14897 8.85235 -0.002275 -0.007895 -0.002919
8.43351 7.44310 12.38065 -0.000227 -0.013485 -0.005091
13.39881 13.01764 4.42335 -0.000754 -0.013922 -0.006249
12.31001 1.05197 10.93334 0.000884 -0.001599 -0.026160
6.72994 5.63202 4.91010 -0.021814 0.006859 0.008811
3.78711 9.66491 9.49743 0.000496 0.006357 -0.001766
12.06807 5.04108 7.36746 0.007270 -0.020688 0.007019
9.32072 10.57724 4.69158 0.001370 -0.006155 0.006280
3.80241 11.09812 6.72712 -0.002724 -0.000492 -0.006161
12.21081 4.86780 12.15094 0.006374 0.001882 0.005491
12.56683 8.98453 10.11146 -0.004701 -0.001633 -0.004309
3.09715 6.24283 2.44817 0.001654 0.006813 0.016698
3.32240 10.49235 0.60778 -0.000898 -0.014640 0.010782
12.28837 11.47502 12.67120 0.010874 0.003027 -0.016937
7.78450 1.04509 10.20190 -0.007311 0.015840 0.008005
4.82469 3.82927 7.99403 -0.005445 -0.004311 -0.013076
9.78591 5.74109 13.30070 0.004909 0.007739 0.007323
6.52146 8.42390 11.41487 0.002268 -0.007047 -0.007764
10.94256 2.76838 2.64287 -0.001445 0.000286 -0.011994
11.95754 11.28802 5.08119 -0.007931 -0.010529 -0.007926
1.51941 1.26911 4.56793 -0.001118 -0.005320 0.013668
10.37335 13.31822 10.34445 0.004375 -0.003691 -0.014054
2.28109 3.71260 11.02124 -0.010943 -0.005878 -0.027217
1.26001 1.01518 10.83425 -0.002212 0.011848 0.002865
4.71920 4.43213 5.13256 -0.006452 -0.001547 -0.004772
8.19797 7.43826 4.88686 -0.026328 -0.002328 0.016048
2.04451 8.10180 9.16700 0.008479 -0.005714 -0.001264
5.95811 10.59624 9.40134 -0.007519 0.004988 0.005607
6.21281 1.44264 3.16075 -0.003538 0.009756 0.001958
10.54779 5.67110 9.04129 0.005227 -0.001434 0.004839
13.07177 4.90284 5.24302 -0.003950 0.004579 -0.004654
8.79482 10.88442 6.96041 -0.002439 0.000903 0.000366
10.25444 9.68250 2.74159 -0.003774 0.008377 -0.000123
1.38175 9.91460 11.92387 -0.000036 -0.007121 0.003581
1.04179 5.26547 0.47217 0.004394 0.004630 0.008821
5.23539 10.36145 2.41649 -0.008216 -0.005047 -0.000941
5.40096 11.61965 4.54954 0.002573 0.001636 0.000112
2.23065 9.21137 6.20074 -0.002382 0.007595 0.011248
2.07848 7.94113 4.07083 -0.006459 0.002860 0.002476
6.51667 11.56698 6.71672 -0.002921 -0.000033 0.001450
7.53934 0.08276 7.72898 -0.002867 0.002950 0.007492
3.62986 1.72775 8.50940 -0.000244 0.004694 0.006068
2.60123 13.15626 7.50443 -0.005348 -0.004489 -0.000578
5.40203 6.19837 9.70440 0.006932 -0.005442 -0.004861
8.96092 3.29628 11.87869 -0.007826 0.009511 0.002186
10.28483 7.69183 0.80049 -0.002987 0.013144 -0.012838
12.02934 9.42905 0.87513 -0.004326 0.003015 -0.003275
10.18093 11.48611 11.06668 0.007253 0.001183 -0.003584
8.44158 9.74130 10.95680 0.007452 -0.002409 -0.003823
1.24999 11.84213 0.09959 -0.002693 -0.003999 -0.009395
1.81706 12.53322 2.41558 0.001401 -0.000344 -0.004237
11.08473 13.07056 3.28167 0.011376 -0.000047 -0.006343
10.51959 12.28042 1.01166 0.008880 -0.001282 0.000533
1.49964 1.83248 7.59913 0.000515 0.001883 0.004039
10.94307 12.22556 7.74271 -0.007122 -0.008635 -0.007277
9.83820 1.11460 11.96994 -0.015806 -0.005949 -0.004554
9.16322 1.89370 0.74416 -0.003080 -0.004946 0.001986
13.28911 2.67866 1.67086 0.007059 -0.005499 -0.004760
0.51914 1.85038 12.87536 0.003375 -0.001345 0.001529
8.98186 4.06357 1.20460 0.000634 0.001491 -0.004334
7.06361 5.24401 2.24960 -0.002216 -0.000298 -0.018200
8.50330 4.14582 6.14834 -0.001495 -0.002361 0.000031
10.40877 2.90544 5.09419 -0.010966 0.007103 0.005665
7.28451 9.09915 7.23492 -0.003692 0.005250 0.003207
3.15941 6.15943 7.18028 -0.001989 -0.001713 -0.002282
1.14634 10.14384 9.29256 -0.003020 0.007235 0.003767
13.45405 12.14093 9.96863 -0.004626 0.002076 -0.004083
3.61332 0.33050 11.54556 -0.000021 -0.002843 -0.003214
4.78086 11.67826 11.04569 -0.015229 0.000030 0.000425
13.25365 3.36311 11.24582 0.004781 0.012772 0.004408
11.53403 3.42555 9.45600 -0.006209 0.006332 -0.007307
1.19932 5.01115 6.91946 -0.005459 -0.000099 -0.004557
2.93438 4.40647 8.57423 -0.003106 -0.005944 -0.001339
11.83684 7.28440 3.74527 -0.004080 0.003568 0.002570
9.75399 8.42719 8.24470 -0.002697 0.002813 0.002309
7.80715 10.64299 2.47114 0.004084 0.001445 0.010238
6.38280 12.53644 1.74673 0.010183 0.002128 0.011025
7.86511 1.43563 5.02008 0.001410 -0.005511 -0.001463
9.30170 13.00477 5.75236 0.003687 -0.004822 0.008804
4.01334 2.70649 3.05322 0.009648 -0.001232 0.008622
2.83948 3.45185 0.98035 -0.005470 0.004280 0.003898
5.91463 1.53609 12.06486 -0.008193 -0.004735 -0.003139
7.07392 0.86125 0.63339 -0.003403 -0.000613 0.005041
11.31281 6.62933 10.37744 0.018350 0.000192 0.011454
3.79143 2.87086 12.21480 -0.004849 -0.001007 0.005617
-----------------------------------------------------------------------------------
total drift: -0.002877 -0.046726 0.023037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5212322153 eV
energy without entropy= -1428.5698631893 energy(sigma->0) = -1428.53744254
d Force = 0.2516818E-04[-0.244E-04, 0.747E-04] d Energy = 0.8892988E-05 0.163E-04
d Force =-0.7222671E-01[-0.722E-01,-0.722E-01] d Ewald =-0.7222654E-01-0.170E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2169555E-03 (-0.2878295E-02)
number of electron 692.0000030 magnetization
augmentation part 29.5109895 magnetization
free energy = -0.142852145268E+04 energy without entropy= -0.142857016398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5674150E-04 (-0.6921039E-04)
number of electron 692.0000030 magnetization
augmentation part 29.5109608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
free energy = -0.142852150942E+04 energy without entropy= -0.142857022094E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.4037349E-05 (-0.1634542E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5109608 magnetization
free energy = -0.142852150538E+04 energy without entropy= -0.142857023843E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1256 2 -55.2133 3 -55.2322 4 -57.1462 5 -55.0748
6 -55.2802 7 -55.2971 8 -55.1820 9 -57.2208 10 -57.2414
11 -55.3377 12 -54.4197 13 -54.3003 14 -55.8526 15 -54.3549
16 -54.4697 17 -55.6659 18 -54.2428 19 -54.3427 20 -55.3914
21 -54.3961 22 -54.2345 23 -57.4083 24 -55.5185 25 -55.5148
26 -57.4515 27 -55.4181 28 -55.5237 29 -55.4891 30 -55.3396
31 -57.3837 32 -57.4316 33 -55.3066 34 -54.1089 35 -54.0590
36 -55.4174 37 -53.8664 38 -54.1302 39 -55.5622 40 -54.1271
41 -54.2942 42 -55.2423 43 -54.2545 44 -54.1137 45 -57.2935
46 -55.3200 47 -55.4013 48 -57.2871 49 -55.2694 50 -55.4726
51 -55.2410 52 -55.1869 53 -56.9298 54 -57.4828 55 -55.3593
56 -54.1937 57 -54.2805 58 -55.6862 59 -54.1654 60 -54.2592
61 -55.9644 62 -54.3691 63 -54.5449 64 -55.3870 65 -54.6556
66 -54.4990 67 -57.2028 68 -55.3779 69 -55.3807 70 -57.2700
71 -55.2219 72 -55.3251 73 -55.3688 74 -55.2996 75 -57.3092
76 -57.1617 77 -55.2925 78 -54.1543 79 -54.2092 80 -55.7369
81 -54.1223 82 -54.1743 83 -56.4333 84 -55.0116 85 -55.0152
86 -56.0289 87 -55.1692 88 -54.6058 89 -57.8557 90 -55.5864
91 -55.5937 92 -57.7058 93 -55.4004 94 -55.4281 95 -55.4089
96 -55.3885 97 -57.3345 98 -57.2800 99 -55.4372 100 -54.5314
101 -54.4181 102 -55.8487 103 -54.2991 104 -54.5087 105 -55.4463
106 -53.7728 107 -53.8356 108 -53.6432 109 -53.9653 110 -54.0312
111 -70.2495 112 -70.5980 113 -70.8928 114 -70.8522 115 -70.6751
116 -70.5550 117 -70.5809 118 -70.6806 119 -71.1742 120 -70.7836
121 -77.2421 122 -75.8198 123 -75.7909 124 -75.9234 125 -75.9795
126 -76.8463 127 -76.0796 128 -76.1720 129 -76.1259 130 -76.1346
131 -77.2927 132 -76.0743 133 -75.9226 134 -75.5144 135 -75.7364
136 -77.1826 137 -75.8346 138 -76.0063 139 -75.9974 140 -75.8707
141 -77.1127 142 -76.6755 143 -76.4289 144 -76.0488 145 -75.9708
146 -37.9365 147 -38.0879 148 -37.6034 149 -37.6120 150 -37.7368
151 -37.7472 152 -37.4642 153 -37.4894 154 -37.7332 155 -37.6363
156 -38.3893 157 -38.1996 158 -37.2632 159 -37.3925 160 -36.9420
161 -37.2638 162 -37.3193 163 -37.4049 164 -37.5596 165 -37.4232
166 -38.2723 167 -38.1021 168 -37.2405 169 -37.7068 170 -37.3978
171 -37.4215 172 -37.6051 173 -37.7110 174 -38.0206 175 -37.8536
176 -38.1660 177 -38.2538 178 -37.2524 179 -37.6666 180 -37.3574
181 -37.1855 182 -37.8581 183 -38.1004 184 -38.1702 185 -37.7259
186 -38.3123 187 -38.3499 188 -37.6853 189 -37.7272 190 -37.5804
191 -37.7986 192 -36.8674 193 -37.0256 194 -37.3198 195 -37.5591
196 -39.8270 197 -36.8048
E-fermi : -0.3746 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9677 2.00000
2 -22.6693 2.00000
3 -22.6315 2.00000
4 -22.6202 2.00000
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346 -0.5107 1.90569
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427 6.5440 0.00000
428 6.5968 0.00000
429 6.6285 0.00000
430 6.7051 0.00000
431 6.7362 0.00000
432 6.7492 0.00000
433 6.7664 0.00000
434 6.8162 0.00000
435 6.8261 0.00000
436 6.8830 0.00000
437 6.9178 0.00000
438 6.9481 0.00000
439 6.9669 0.00000
440 7.0242 0.00000
441 7.0354 0.00000
442 7.0625 0.00000
443 7.1106 0.00000
444 7.1658 0.00000
445 7.1746 0.00000
446 7.2102 0.00000
447 7.2291 0.00000
448 7.2573 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.030 -0.314 -0.105 -0.003 -0.070
-4.356 2.232 0.285 0.051 0.240 0.067 0.003 0.046
-0.450 0.285 1.885 -0.200 0.248 0.204 -0.039 0.035
-0.030 0.051 -0.200 1.399 0.208 -0.039 0.119 0.027
-0.314 0.240 0.248 0.208 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3808.78925 68.35283 -2979.48815 -188.19911 2248.51392 1113.51263
Hartree 6001.00165 9643.99471 6515.28307 -311.89210 1145.19565 195.59664
E(xc) -2772.67179 -2774.55271 -2772.28951 0.99478 5.77908 4.93465
Local -10827.21736-18439.18640-12228.45049 526.73080 -3322.70120 -1228.97969
n-local -1260.14507 -1258.75808 -1258.18134 -8.06830 -0.07100 -5.09242
augment 137.04548 139.33172 140.82516 -0.36516 2.29845 0.26653
Kinetic 11610.84668 11704.79499 11663.96634 -17.63466 -80.05355 -76.58461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6305903 -15.7238644 -18.0358483 1.5662546 -1.0386506 3.6537212
in kB -12.8668539 -10.3061937 -11.8215816 1.0266002 -0.6807827 2.3948285
external PRESSURE = -11.6648764 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440
length of vectors
13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.929E+01 0.483E+01 0.598E+02 -.746E-13 -.178E-11 0.187E-11 -.932E+01 -.488E+01 -.598E+02 0.166E-01 0.572E-02 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.63604 5.98967 11.90597 -0.006862 -0.005959 -0.003224
0.32981 6.68850 12.47274 -0.001054 -0.004357 -0.001603
0.41679 7.96332 11.89535 -0.000162 -0.002351 -0.001845
12.80982 8.07819 10.89605 -0.011422 -0.011425 -0.002543
1.33969 8.90688 12.33181 -0.002779 -0.008479 0.000330
2.15177 8.48998 13.37965 0.002087 -0.000059 0.000485
2.04404 7.20622 0.46870 -0.001825 0.001591 -0.002623
1.13699 6.25337 0.02098 -0.001083 0.001994 -0.000829
2.89552 7.17466 1.68472 0.005731 0.003162 0.008000
3.01366 9.31951 0.74956 0.006452 -0.005419 0.003156
3.66231 9.06916 3.11614 0.008358 0.005966 0.002271
4.59909 10.09125 3.25670 0.005196 0.005342 -0.002027
4.68926 10.80172 4.45523 0.003250 0.005374 -0.000682
3.83698 10.47006 5.50634 0.000820 0.004858 0.004285
2.90679 9.43092 5.37432 -0.001470 0.005781 0.005655
2.81980 8.73159 4.18444 -0.004687 0.001640 -0.001173
4.48477 12.27221 7.02731 0.002899 -0.007104 0.000431
5.87298 12.37260 7.06275 0.004111 0.000388 -0.001203
6.45571 0.02937 7.63966 0.005385 0.001590 0.000746
5.64688 1.03864 8.16464 0.005799 0.008159 0.003349
4.25428 0.94533 8.08513 0.002186 0.006236 0.001657
3.67897 13.29566 7.51348 -0.001190 -0.000438 -0.003717
7.20348 2.06116 9.86148 0.002469 -0.000064 0.001606
7.32475 3.43118 10.43261 -0.001864 0.003658 0.001754
6.36665 4.24685 9.82247 -0.000455 -0.001039 0.001896
5.67928 3.45053 8.78348 -0.004623 0.006075 -0.004021
6.16337 5.57799 10.17512 0.003664 -0.002270 -0.005815
7.03774 6.05967 11.14131 0.002269 -0.001110 -0.001223
8.01554 5.25168 11.72728 0.001639 0.000338 0.000584
8.18421 3.90660 11.41707 -0.002201 0.007527 0.009074
8.86859 6.10450 12.58231 0.008623 -0.000108 0.000167
7.23241 7.45266 11.62652 0.001150 0.006241 -0.004508
9.29407 8.56336 12.57568 0.005609 -0.008165 0.003676
10.26340 8.50268 0.07959 -0.006899 0.002804 -0.007345
11.25425 9.47511 0.11141 -0.008374 -0.002273 -0.005836
11.25833 10.53109 12.67505 0.002951 -0.001393 -0.000811
10.22419 10.63640 11.74509 0.003410 -0.012903 0.005935
9.24346 9.65141 11.68881 0.006652 -0.010110 0.006198
12.58304 11.97105 0.45522 0.004439 0.002133 0.005342
0.45253 12.10189 0.79519 0.012095 0.000830 0.001459
0.77436 12.50099 2.09816 -0.000769 -0.002931 0.003154
13.21642 12.80257 3.02530 -0.010990 -0.007220 0.002943
11.88163 12.77776 2.59794 -0.004755 -0.000570 0.000884
11.55989 12.34852 1.32677 -0.008939 0.003344 0.003210
12.56917 12.32036 5.32094 0.000886 -0.004290 -0.012603
12.62826 13.03282 6.60162 0.002157 0.004306 -0.005625
0.21219 0.48125 6.49967 0.003179 0.005318 -0.004580
0.69037 0.53455 5.07331 -0.002040 -0.002174 0.003745
0.63535 1.17106 7.63275 0.003495 0.000716 0.001548
13.34083 0.96542 8.81798 -0.004739 0.001701 -0.005432
12.17645 0.20199 8.79634 -0.000732 0.008467 -0.004074
11.80720 12.89128 7.70857 0.001535 0.001553 -0.010601
11.48339 0.30859 10.09166 -0.003403 0.001325 -0.007568
0.07300 1.49336 10.19755 -0.006241 -0.006106 0.001140
11.95420 1.47121 12.24761 0.011042 0.007110 0.000080
10.60501 1.48567 12.64667 0.009671 0.002488 0.005002
10.21042 1.93003 0.44604 0.006565 -0.000354 0.002339
11.18638 2.39236 1.33045 -0.002708 0.002242 0.002897
12.53064 2.35920 0.95433 -0.005854 -0.001672 0.000824
12.93297 1.88923 13.16830 0.001634 0.002704 0.007465
9.79543 3.38473 3.08808 0.002510 -0.002275 -0.002712
8.84900 4.02702 2.28228 0.003997 -0.002557 0.006869
7.78143 4.70817 2.87182 0.003770 -0.001371 0.007319
7.65245 4.75100 4.25765 -0.006624 -0.001704 0.009940
8.59507 4.09347 5.06090 0.002053 0.001024 -0.005163
9.65686 3.40866 4.48381 -0.003144 0.004416 -0.008036
5.41967 5.38029 5.41959 -0.006232 -0.004297 0.001270
5.14750 6.52110 6.36694 -0.000735 0.000131 -0.002097
6.25880 7.37291 6.35725 -0.001014 -0.001009 -0.004914
7.20060 6.88327 5.32799 -0.010440 -0.000824 0.003238
6.40897 8.45041 7.22640 -0.001082 0.001333 0.003780
5.34126 8.65766 8.08773 -0.004634 0.002325 -0.001630
4.18556 7.87538 8.04716 -0.004930 0.003497 0.001620
4.05616 6.77449 7.19810 -0.000473 -0.004210 -0.008110
3.18457 8.50010 8.95744 -0.003184 -0.006079 -0.002040
5.14480 9.75657 9.06287 0.000085 0.001308 -0.004315
3.08225 10.79020 10.02786 0.008605 -0.003586 -0.002869
1.71990 10.94557 9.75043 0.008902 -0.004212 0.004301
1.05192 12.11620 10.09792 0.000511 -0.002707 -0.000968
1.75693 13.19509 10.63816 0.001207 0.004066 -0.001372
3.08520 12.99797 11.03060 -0.005241 -0.001761 -0.001581
3.74132 11.79922 10.75164 -0.004078 -0.003162 0.001007
1.51648 3.64520 10.05172 0.002894 0.002023 -0.014868
0.11626 3.06740 10.20194 0.006379 0.002897 0.006633
12.58989 3.59448 9.24939 0.008794 -0.006137 0.006626
12.98697 4.30952 8.17130 0.000769 0.000696 -0.003803
0.92546 4.53387 7.86059 0.011766 -0.002355 -0.000483
1.88187 4.19067 8.75351 0.002895 0.000651 -0.011463
11.09961 5.87607 7.96140 -0.003705 0.003424 0.000998
10.88953 6.99981 7.04352 -0.000525 0.003381 -0.005603
11.53317 6.71262 5.83074 0.000714 0.003253 -0.006247
12.32228 5.46852 6.01952 -0.011673 0.006819 0.005083
11.40477 7.53616 4.71457 0.000202 -0.000245 -0.003140
10.64558 8.68262 4.92849 0.003453 -0.002688 -0.000858
10.12401 9.01654 6.18009 0.002679 -0.003479 0.005691
10.20396 8.18181 7.28256 0.002032 -0.003579 0.005850
9.34783 10.26507 6.05490 -0.005207 0.007025 0.005340
10.11167 9.66553 3.94917 -0.001887 0.000971 -0.001705
8.62474 11.69505 4.17024 -0.002365 0.001449 -0.006333
7.83027 11.58181 3.02448 0.002175 0.002918 0.003272
7.03725 12.65289 2.60995 0.007079 0.002448 0.009766
7.04035 0.37074 3.35501 0.002793 -0.006096 0.001723
7.87886 0.49761 4.46830 -0.000567 -0.007957 -0.006404
8.67134 12.90784 4.87096 -0.000799 -0.001796 -0.005864
5.58916 1.72737 1.95884 0.001419 -0.000352 -0.001120
4.40118 2.45608 2.06501 -0.001512 0.005517 0.003494
3.75722 2.86716 0.90080 -0.000661 0.001317 -0.000220
4.31190 2.54601 13.11434 0.003377 -0.004671 0.004953
5.49597 1.81327 13.03265 -0.001874 -0.002047 -0.005307
6.13701 1.41086 0.71398 0.002686 -0.002829 -0.012797
12.09795 6.88109 10.98772 0.000884 0.003161 0.000069
3.39556 8.49353 1.84291 0.003944 0.000288 0.007123
6.20858 2.14901 8.85238 0.003189 -0.002785 0.002467
8.43364 7.44298 12.38055 0.000993 -0.005879 -0.005306
13.39882 13.01736 4.42323 0.004065 -0.007822 -0.005872
12.31009 1.05209 10.93307 -0.003710 -0.002244 -0.016567
6.72953 5.63202 4.91000 -0.013089 0.002771 0.005194
3.78700 9.66496 9.49758 0.002490 0.002031 -0.004381
12.06813 5.04104 7.36750 -0.000243 -0.012480 0.003791
9.32070 10.57720 4.69166 -0.003311 0.001290 0.002665
3.80244 11.09823 6.72698 -0.001893 0.001878 -0.001215
12.21113 4.86775 12.15134 0.001407 -0.002404 0.003718
12.56707 8.98441 10.11162 -0.005959 -0.003403 -0.004285
3.09695 6.24303 2.44862 -0.000352 0.009060 0.012425
3.32236 10.49222 0.60776 0.000970 -0.007826 0.009267
12.28843 11.47494 12.67105 0.009963 0.003262 -0.008848
7.78424 1.04523 10.20216 -0.000955 0.003312 0.011619
4.82480 3.82924 7.99389 -0.003069 -0.002320 -0.010000
9.78587 5.74120 13.30081 0.008008 0.004791 0.008798
6.52174 8.42391 11.41458 0.001145 -0.004043 -0.008238
10.94264 2.76838 2.64281 -0.001811 0.001705 -0.004765
11.95735 11.28800 5.08095 -0.003297 -0.001784 -0.004426
1.51953 1.26887 4.56780 -0.000184 -0.004670 0.012163
10.37342 13.31824 10.34421 0.000387 -0.004551 -0.012094
2.28121 3.71229 11.02062 0.007688 -0.004266 -0.005470
1.26006 1.01538 10.83405 -0.001360 0.005381 0.003258
4.71888 4.43207 5.13253 -0.004517 0.001554 -0.003833
8.19766 7.43818 4.88691 -0.009280 0.004558 0.007313
2.04450 8.10164 9.16721 0.007678 -0.005252 -0.000314
5.95788 10.59641 9.40146 -0.005726 0.003784 0.003754
6.21302 1.44270 3.16079 -0.000982 0.004692 -0.000666
10.54800 5.67131 9.04159 0.007558 0.000734 -0.001269
13.07168 4.90290 5.24298 -0.005450 0.005118 -0.002769
8.79477 10.88442 6.96062 -0.000675 -0.000311 -0.005265
10.25454 9.68256 2.74156 -0.005199 0.009365 0.004510
1.38179 9.91453 11.92397 -0.000423 -0.008205 0.003612
1.04189 5.26547 0.47255 0.004025 0.005909 0.007832
5.23511 10.36127 2.41630 -0.005952 -0.003234 -0.002033
5.40128 11.61961 4.54930 -0.000162 -0.000407 0.000768
2.23075 9.21161 6.20091 -0.003544 0.007649 0.012537
2.07817 7.94131 4.07099 -0.006950 0.002283 0.001994
6.51670 11.56707 6.71675 -0.001322 -0.001756 0.000775
7.53942 0.08268 7.72932 -0.000425 0.002913 0.007353
3.62999 1.72778 8.50960 -0.002027 0.007350 0.007456
2.60120 13.15636 7.50450 -0.005113 -0.004566 -0.000750
5.40229 6.19845 9.70419 0.007370 -0.005060 -0.004556
8.96072 3.29630 11.87884 -0.005180 0.007627 0.003969
10.28463 7.69192 0.80027 -0.002555 0.010767 -0.010225
12.02930 9.42896 0.87522 -0.007374 0.002945 -0.005990
10.18132 11.48606 11.06661 0.006971 -0.001225 -0.002259
8.44186 9.74133 10.95643 0.008392 -0.003727 -0.002338
1.24981 11.84197 0.09942 0.001702 -0.004865 -0.012020
1.81727 12.53315 2.41528 -0.001412 -0.000187 -0.003278
11.08506 13.07064 3.28157 0.006116 0.001553 -0.002196
10.51957 12.28040 1.01175 0.004465 -0.001489 -0.001091
1.49980 1.83238 7.59891 0.002727 0.003672 0.003566
10.94308 12.22551 7.74269 -0.002512 -0.004534 -0.007265
9.83785 1.11444 11.97004 -0.009277 -0.003496 -0.000542
9.16336 1.89365 0.74437 -0.003973 -0.005252 0.002433
13.28938 2.67852 1.67071 0.003943 -0.006404 -0.005628
0.51899 1.85014 12.87514 0.003665 -0.000499 0.003487
8.98202 4.06352 1.20463 0.000505 0.001652 -0.004341
7.06361 5.24398 2.24929 0.000205 -0.002306 -0.014547
8.50303 4.14592 6.14822 -0.000082 -0.003359 -0.001764
10.40865 2.90559 5.09435 -0.012113 0.007953 0.004285
7.28434 9.09915 7.23497 -0.001847 0.006342 0.002953
3.15925 6.15955 7.18031 -0.003362 -0.002491 -0.002281
1.14608 10.14395 9.29266 -0.003364 0.004462 0.002626
13.45390 12.14109 9.96845 -0.002454 0.000941 -0.004023
3.61310 0.33057 11.54540 0.001195 -0.002073 -0.002193
4.78050 11.67821 11.04584 -0.010402 -0.000086 0.002074
13.25374 3.36322 11.24564 0.004782 0.013082 0.007278
11.53409 3.42576 9.45587 -0.010272 0.005032 -0.005951
1.19916 5.01116 6.91918 -0.005598 -0.001345 -0.002598
2.93436 4.40639 8.57381 -0.001654 -0.005636 -0.002181
11.83673 7.28434 3.74526 -0.004349 0.004003 0.002994
9.75387 8.42719 8.24479 -0.002351 0.002582 0.002778
7.80714 10.64297 2.47142 0.004112 0.000037 0.009247
6.38302 12.53639 1.74673 0.009667 0.002190 0.010784
7.86509 1.43559 5.01986 0.001690 -0.005410 -0.000762
9.30161 13.00486 5.75267 0.000759 -0.006243 0.003681
4.01375 2.70644 3.05342 0.007874 0.000178 0.012426
2.83961 3.45201 0.98075 -0.002733 0.002205 0.002415
5.91443 1.53590 12.06494 -0.009994 -0.003908 -0.000623
7.07391 0.86111 0.63337 -0.002980 -0.000880 0.003805
11.31320 6.62914 10.37764 0.014134 -0.000184 0.008280
3.79121 2.87073 12.21499 -0.002299 -0.002720 0.008945
-----------------------------------------------------------------------------------
total drift: -0.009002 -0.047711 0.015301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5215053844 eV
energy without entropy= -1428.5702384269 energy(sigma->0) = -1428.53774973
d Force = 0.2755637E-03[ 0.208E-03, 0.343E-03] d Energy = 0.2731691E-03 0.239E-05
d Force =-0.3345090E+00[-0.335E+00,-0.334E+00] d Ewald =-0.3345094E+00 0.412E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000273 1 .order -0.000276 -0.000343 -0.000208
(g-gl).g = 0.104E-02 g.g = 0.153E-02 gl.gl = 0.228E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.208E-03
gamma = 0.45585
trial = 0.21091
opt step = 0.53851 (harmonic = 0.53851) maximal distance =0.00113753
next E = -1428.521670 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.453 0.093 2.244
2 0.700 1.507 0.037 2.244
3 0.700 1.498 0.037 2.235
4 0.696 1.442 0.092 2.230
5 0.699 1.491 0.033 2.223
6 0.699 1.508 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.489 0.033 2.218
9 0.697 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.489 0.047 2.218
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.688 1.455 0.056 2.200
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.229
17 0.688 1.459 0.055 2.201
18 0.696 1.504 0.032 2.232
19 0.695 1.494 0.032 2.222
20 0.683 1.488 0.046 2.217
21 0.697 1.502 0.033 2.232
22 0.699 1.513 0.033 2.245
23 0.698 1.444 0.091 2.233
24 0.700 1.505 0.038 2.242
25 0.700 1.511 0.038 2.248
26 0.698 1.451 0.092 2.241
27 0.696 1.492 0.033 2.220
28 0.700 1.507 0.038 2.245
29 0.701 1.510 0.038 2.249
30 0.697 1.491 0.033 2.220
31 0.698 1.448 0.091 2.237
32 0.696 1.442 0.090 2.229
33 0.682 1.479 0.046 2.207
34 0.696 1.501 0.033 2.231
35 0.697 1.508 0.033 2.238
36 0.689 1.453 0.054 2.196
37 0.698 1.506 0.032 2.236
38 0.694 1.495 0.032 2.222
39 0.689 1.451 0.055 2.195
40 0.694 1.499 0.031 2.225
41 0.694 1.489 0.032 2.215
42 0.682 1.485 0.046 2.213
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.243
45 0.700 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.697 1.497 0.037 2.231
48 0.695 1.433 0.090 2.219
49 0.694 1.491 0.033 2.218
50 0.698 1.494 0.037 2.228
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.459 0.093 2.248
54 0.657 1.365 0.059 2.081
55 0.680 1.473 0.045 2.199
56 0.695 1.497 0.032 2.224
57 0.693 1.507 0.032 2.232
58 0.686 1.452 0.055 2.193
59 0.695 1.502 0.032 2.229
60 0.694 1.495 0.032 2.221
61 0.686 1.447 0.055 2.189
62 0.693 1.505 0.031 2.230
63 0.697 1.488 0.033 2.218
64 0.680 1.484 0.046 2.210
65 0.696 1.492 0.033 2.222
66 0.694 1.504 0.032 2.231
67 0.696 1.432 0.090 2.219
68 0.697 1.493 0.036 2.227
69 0.700 1.509 0.038 2.246
70 0.700 1.452 0.092 2.245
71 0.697 1.494 0.033 2.224
72 0.702 1.511 0.038 2.251
73 0.698 1.506 0.037 2.242
74 0.695 1.484 0.033 2.212
75 0.695 1.437 0.089 2.221
76 0.697 1.443 0.091 2.231
77 0.681 1.478 0.045 2.204
78 0.697 1.503 0.033 2.232
79 0.694 1.511 0.033 2.238
80 0.685 1.445 0.053 2.183
81 0.695 1.501 0.032 2.228
82 0.695 1.490 0.032 2.217
83 0.703 1.435 0.076 2.214
84 0.674 1.494 0.031 2.200
85 0.696 1.477 0.031 2.204
86 0.683 1.483 0.047 2.213
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.237
89 0.700 1.444 0.090 2.233
90 0.700 1.518 0.038 2.256
91 0.697 1.504 0.037 2.239
92 0.698 1.435 0.090 2.223
93 0.695 1.486 0.033 2.214
94 0.701 1.501 0.037 2.239
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.226
97 0.698 1.449 0.091 2.239
98 0.699 1.442 0.092 2.233
99 0.681 1.491 0.047 2.219
100 0.695 1.492 0.033 2.220
101 0.691 1.504 0.032 2.227
102 0.687 1.454 0.057 2.198
103 0.697 1.510 0.032 2.239
104 0.696 1.500 0.033 2.230
105 0.688 1.452 0.055 2.195
106 0.697 1.501 0.032 2.230
107 0.696 1.486 0.033 2.216
108 0.695 1.498 0.033 2.226
109 0.695 1.492 0.033 2.220
110 0.693 1.508 0.032 2.234
111 0.973 2.266 0.027 3.267
112 0.967 2.229 0.032 3.227
113 0.966 2.235 0.032 3.233
114 0.965 2.225 0.031 3.221
115 0.966 2.232 0.032 3.230
116 0.961 2.219 0.030 3.210
117 0.965 2.234 0.032 3.231
118 0.964 2.219 0.031 3.213
119 0.966 2.227 0.031 3.224
120 0.966 2.242 0.033 3.241
121 1.244 2.931 0.022 4.197
122 1.277 2.880 0.023 4.181
123 1.276 2.877 0.023 4.177
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.912 0.021 4.181
127 1.282 2.869 0.025 4.175
128 1.278 2.883 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.923 0.022 4.189
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.186
135 1.278 2.867 0.022 4.167
136 1.251 2.903 0.019 4.173
137 1.281 2.870 0.025 4.175
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.179
140 1.281 2.875 0.024 4.180
141 1.247 2.925 0.022 4.195
142 1.273 2.888 0.023 4.184
143 1.281 2.869 0.024 4.174
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.164
147 0.162 0.002 0.000 0.164
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.167
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.161 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.165
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.167
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.163 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.162 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.166
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.35 257.78 6.08 390.21
total amount of memory used by VASP MPI-rank0 226645. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25714. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81844. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3182.777
User time (sec): 2417.215
System time (sec): 765.562
Elapsed time (sec): 3200.482
Maximum memory used (kb): 600152.
Average memory used (kb): N/A
Minor page faults: 907782
Major page faults: 0
Voluntary context switches: 52553