./Stage_1/0.005_-e6 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 21:02:02
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 1.48
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48
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- 121 1.39 18 1.39 22 1.39
18 0.435 0.918 0.523- 152 1.09 19 1.39 17 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.40
20 0.418 0.077 0.605- 21 1.40 19 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 1.22 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 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 24 1.39 29 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 1.42
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 1.39 37 1.39
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39
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 40 1.40 44 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 1.40 40 1.40
42 0.981 0.950 0.222- 41 1.40 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 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.21 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 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 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 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- 60 1.41 56 1.41 116 1.43
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 58 1.39 56 1.39
58 0.830 0.178 0.097- 131 1.39 57 1.39 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
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 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
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 1.40 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 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.39 76 1.48
73 0.309 0.585 0.596- 72 1.39 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.40 68 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 1.21 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43
78 0.126 0.812 0.723- 178 1.08 79 1.40 77 1.40
79 0.076 0.899 0.750- 179 1.08 80 1.39 78 1.40
80 0.129 0.979 0.790- 79 1.39 81 1.40 136 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.40
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 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 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 1.49
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49
93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 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 1.42 94 1.49
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 99 1.40 101 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 1.39 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.40
105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.40 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40
111 0.895 0.511 0.813- 196 1.02 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 33 1.42 31 1.42
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.48
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44
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 99 1.42 98 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 1.39
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.22
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 1.21
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 1.21
141 0.460 0.107 0.234- 102 1.37 105 1.38
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 1.08
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 1.02
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, -0.0336768500, 0.0000000000)
A2 = ( -0.0336768500, 13.4707392100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.4707392100)
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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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 0.000185589 0.000000000 1.000000000 0.000000000 0.000000000
0.000185589 0.074235440 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074235672 0.074235672 0.074234976
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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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):
12.58590659 5.96021712 11.86718902
0.28012982 6.68850218 12.46502648
0.36458422 7.96271860 11.88703788
12.75448519 8.04808006 10.85657604
1.28533040 8.90309250 12.32485967
2.09806478 8.48440185 13.37293733
2.02745526 7.20047808 0.46093556
1.12198328 6.25101924 0.01318206
2.87974256 7.16522477 1.67678158
2.99162940 9.31067721 0.74383523
3.63714520 9.05710937 3.11001058
4.56788956 10.07949671 3.25145684
4.65048443 10.79114201 4.44917919
3.79705543 10.45845437 5.49790480
2.87125791 9.42054616 5.36421660
2.79133931 8.72062294 4.17481405
4.43475309 12.25885645 7.01650245
5.82259559 12.35746801 7.04730936
6.43530213 0.01517309 7.61993970
5.62277245 1.02476038 8.14626614
4.23020246 0.93308415 8.07082905
3.62477422 13.28320591 7.50210590
7.17637968 2.04418720 9.84169957
7.29056775 3.41312039 10.41421946
6.32752875 4.22903203 9.80580396
5.64418807 3.43456580 8.76532904
6.11864639 5.55968322 10.15986334
6.99157143 6.04018680 11.12542519
7.97450758 5.23174569 11.70885071
8.14893912 3.88736189 11.39772203
8.82565218 6.08323209 12.56283887
7.18040763 7.43225310 11.61068324
9.23999992 8.54013774 12.55476585
10.24495460 8.47793944 0.05636966
11.23311661 9.44798163 0.08510746
11.19916071 10.50290124 12.64710386
10.16209709 10.61047180 11.72044134
9.18389943 9.62783577 11.66817339
12.55089152 11.94145276 0.42459272
0.41932436 12.10425439 0.79951316
0.73685727 12.50085660 2.10376050
13.17624024 12.76829722 2.99612288
11.84204203 12.74626289 2.56659085
11.52409765 12.31908642 1.29434110
12.52664691 12.28678538 5.29059915
12.57807957 13.00091027 6.57084891
0.19191020 0.48204542 6.50555179
0.67349865 0.53398426 5.08031754
0.60934063 1.17189530 7.63951996
13.31343425 0.93358669 8.78926385
12.15221587 0.17183164 8.76505343
11.75482042 12.86105830 7.67608831
11.45797495 0.27851779 10.06024575
0.04354926 1.49309707 10.20317595
11.92073569 1.44439418 12.21789069
10.57127570 1.46058960 12.61600747
10.20587847 1.90536051 0.41533872
11.17668820 2.36736503 1.30266251
12.52150852 2.33202809 0.92721186
12.89498881 1.86198812 13.14163221
9.77976286 3.36045894 3.06364092
8.83040979 4.00717066 2.26116447
7.76157532 4.69108826 2.85309246
7.63207508 4.73337067 4.23975675
8.57784047 4.07023763 5.03888168
9.64052992 3.38254368 4.45946545
5.39628475 5.36459664 5.40599206
5.11874165 6.50617496 6.35426475
6.22637967 7.35689902 6.34454345
7.17020329 6.86612786 5.31521221
6.37120273 8.43604158 7.21232322
5.30154996 8.64642123 8.07213801
4.14945267 7.86430619 8.03306249
4.02589478 6.76162236 7.18530401
3.14589695 8.49161113 8.94244866
5.10142471 9.74619434 9.04770968
3.03589716 10.78233811 10.01709883
1.67166375 10.93982281 9.74562747
0.99939294 12.11063417 10.09716594
1.70024495 13.18883900 10.63735754
3.03070842 12.98893005 11.02450928
3.69138033 11.79041835 10.74122071
1.48267867 3.64260887 10.05645777
0.08459007 3.06769464 10.20732210
12.55844875 3.56279084 9.21884236
12.95540732 4.27542256 8.14055791
0.89316520 4.53011755 7.86402896
1.84939584 4.18401849 8.75776334
11.06296204 5.84403785 7.92908051
10.85315254 6.97013421 7.01359021
11.49948312 6.68280821 5.80154577
12.29051996 5.43689039 5.98958099
11.37346274 7.50881972 4.68680802
10.61218472 8.65737256 4.90187416
10.08846923 8.99095980 6.15366133
10.16799127 8.15479033 7.25524059
9.30944584 10.24105649 6.02884550
10.07679037 9.64199571 3.92302882
8.58729029 11.67425139 4.14608433
7.79311999 11.56374890 3.00083185
6.99528408 12.63611729 2.59011979
7.02901765 0.35171064 3.33833408
7.86840617 0.47571636 4.45039587
8.63165271 12.88465005 4.84966858
5.57829122 1.71571992 1.94374186
4.38768551 2.44614157 2.04886347
3.74537668 2.85898570 0.88328593
4.27225354 2.53937808 13.09826896
5.45870113 1.80447974 13.01780379
6.13138982 1.39927862 0.70034548
12.04426431 6.85463214 10.95117983
3.37679198 8.48237550 1.83582642
6.18104117 2.13359037 8.83306544
8.38380809 7.42151716 12.36163681
13.35634485 12.98202229 4.39476926
12.28009655 1.02264719 10.90322871
6.70591490 5.61488192 4.89651887
3.74382626 9.65749419 9.48125734
12.03426494 5.00671402 7.33593948
9.28425671 10.55441740 4.66618391
3.75612576 11.08614440 6.71818148
12.16343778 4.83955555 12.11307257
12.50841722 8.95548598 10.07298866
3.08353250 6.23264956 2.44023343
3.29679858 10.48306622 0.60504283
12.22653824 11.44475557 12.64034815
7.76239291 1.02801665 10.18172676
4.78713329 3.81313714 7.97629895
9.74556851 5.71945481 13.28003126
6.46395990 8.40328439 11.40159635
10.92895617 2.74231150 2.61571083
11.91936344 11.25506812 5.04961611
1.49970602 1.26895768 4.57719365
10.31675428 13.28782197 10.31122704
2.24440720 3.71420812 11.02690720
1.23094497 1.00894453 10.84063490
4.69952470 4.41722609 5.11842694
8.16338859 7.42231594 4.87355018
2.00764567 8.09446412 9.15334183
5.91279149 10.58299210 9.38857031
6.19745215 1.42532211 3.14706023
10.50943261 5.63918231 9.00764892
13.04423897 4.87310453 5.21323629
8.75193264 10.86031527 6.93374443
10.21795128 9.66030506 2.71521877
1.32495725 9.91082244 11.91771506
1.02894231 5.26468141 0.46651999
5.20298255 10.34913806 2.41143582
5.35567403 11.61134291 4.54437273
2.19375941 9.20463467 6.18982393
2.05329348 7.93111839 4.05897283
6.46803147 11.55005761 6.70104737
7.51900431 0.06933721 7.70619810
3.60434389 1.71694874 8.49652866
2.54779258 13.14276309 7.49494754
5.35407132 6.17974564 9.68913846
8.92961366 3.27731682 11.85770790
10.26974540 7.66810695 0.77761728
12.00901959 9.40116506 0.84809915
10.11542232 11.46010672 11.04183817
8.38014993 9.71974735 10.93819700
1.21707103 11.84354195 0.10271156
1.77889578 12.53169159 2.42270059
11.04375474 13.03985882 3.24959680
10.48469734 12.25151278 0.97741003
1.47117225 1.83222929 7.60854871
10.89357181 12.19517308 7.70729597
9.80562168 1.09064914 11.93892474
9.15857225 1.86887009 0.71200131
13.27934678 2.64893055 1.64338533
0.48182993 1.85584255 12.88591421
8.96124485 4.04517028 1.18318190
7.04310648 5.22808312 2.22872383
8.48819310 4.11836555 6.12658918
10.39059637 2.87603070 5.07191800
7.24345451 9.08481554 7.22053188
3.13271335 6.14572494 7.16738106
1.09887000 10.14023536 9.28799386
13.40086842 12.10197547 9.93700357
3.59080587 0.31902293 11.54011610
4.73148791 11.66959692 11.03310819
13.22083484 3.33366872 11.21656875
11.50185721 3.39816733 9.42174766
1.16639259 5.00754386 6.92319104
2.90156008 4.39753067 8.57956041
11.80967272 7.25885669 3.71887586
9.71605405 8.40118335 8.21665883
7.77516869 10.62528866 2.44746466
6.33998923 12.52307917 1.72803882
7.85111482 1.41155414 5.00455783
9.26227857 12.97787861 5.73100395
3.99801543 2.69373138 3.03765492
2.82348900 3.44192455 0.96009191
5.87810624 1.52648426 12.04994788
7.06928275 0.84620475 0.62324113
11.26025002 6.60459394 10.34205590
3.75348470 2.86732262 12.19886084
--------------------------------------------------------------------------------------------------------
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 226640. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. 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 2568
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) : 0.3940634E+04 (-0.2895729E+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 = -6725.45128533
-Hartree energ DENC = -20331.97739937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03530190
eigenvalues EBANDS = -2524.89070483
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3940.63365399 eV
energy without entropy = 3940.59835209 energy(sigma->0) = 3940.62188669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4996064E+04 (-0.4805192E+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 = -6725.45128533
-Hartree energ DENC = -20331.97739937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03492446
eigenvalues EBANDS = -7520.95453945
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1055.43055807 eV
energy without entropy = -1055.46548253 energy(sigma->0) = -1055.44219955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4711996E+03 (-0.4661995E+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 = -6725.45128533
-Hartree energ DENC = -20331.97739937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06238486
eigenvalues EBANDS = -7992.18164647
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.63020468 eV
energy without entropy = -1526.69258954 energy(sigma->0) = -1526.65099963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1203200E+02 (-0.1197619E+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 = -6725.45128533
-Hartree energ DENC = -20331.97739937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06385762
eigenvalues EBANDS = -8004.21512028
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.66220573 eV
energy without entropy = -1538.72606335 energy(sigma->0) = -1538.68349161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3768753E+00 (-0.3763077E+00)
number of electron 692.0000048 magnetization
augmentation part 33.0589134 magnetization
Broyden mixing:
rms(total) = 0.62726E+01 rms(broyden)= 0.62656E+01
rms(prec ) = 0.72557E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -20331.97739937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06388417
eigenvalues EBANDS = -8004.59202212
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.03908102 eV
energy without entropy = -1539.10296519 energy(sigma->0) = -1539.06037574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9071564E+02 (-0.1735903E+02)
number of electron 692.0000053 magnetization
augmentation part 29.8633044 magnetization
Broyden mixing:
rms(total) = 0.34151E+01 rms(broyden)= 0.34135E+01
rms(prec ) = 0.37889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
1.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -21281.15012854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.50531318
PAW double counting = 36245.84192929 -36380.25473142
entropy T*S EENTRO = 0.05596448
eigenvalues EBANDS = -7007.38303876
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.32344547 eV
energy without entropy = -1448.37940994 energy(sigma->0) = -1448.34210029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1800888E+02 (-0.4827053E+01)
number of electron 692.0000049 magnetization
augmentation part 29.9760458 magnetization
Broyden mixing:
rms(total) = 0.15945E+01 rms(broyden)= 0.15941E+01
rms(prec ) = 0.17134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
0.9735 2.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -21814.89263675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.87990694
PAW double counting = 50575.54529351 -50713.49301937
entropy T*S EENTRO = 0.05343566
eigenvalues EBANDS = -6482.46879265
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.31456636 eV
energy without entropy = -1430.36800202 energy(sigma->0) = -1430.33237824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1791233E+01 (-0.1063078E+01)
number of electron 692.0000046 magnetization
augmentation part 29.6223583 magnetization
Broyden mixing:
rms(total) = 0.58319E+00 rms(broyden)= 0.58289E+00
rms(prec ) = 0.62953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
2.3688 0.9599 1.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22092.41250714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.79894184
PAW double counting = 61523.64220484 -61663.85826998
entropy T*S EENTRO = 0.05131678
eigenvalues EBANDS = -6218.80626608
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.52333343 eV
energy without entropy = -1428.57465020 energy(sigma->0) = -1428.54043902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5350051E-01 (-0.1292036E+00)
number of electron 692.0000047 magnetization
augmentation part 29.4135187 magnetization
Broyden mixing:
rms(total) = 0.19758E+00 rms(broyden)= 0.19729E+00
rms(prec ) = 0.23302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.3662 1.6923 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22135.67274201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.20805858
PAW double counting = 65290.00215728 -65429.60363128
entropy T*S EENTRO = 0.05553255
eigenvalues EBANDS = -6179.52045435
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46983292 eV
energy without entropy = -1428.52536547 energy(sigma->0) = -1428.48834377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.2321097E-02 (-0.3483833E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5073703 magnetization
Broyden mixing:
rms(total) = 0.70672E-01 rms(broyden)= 0.70535E-01
rms(prec ) = 0.98417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
2.3127 1.7482 0.9238 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22131.57357589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.80875600
PAW double counting = 65833.05934996 -65972.03868511
entropy T*S EENTRO = 0.05148861
eigenvalues EBANDS = -6183.83609170
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46751182 eV
energy without entropy = -1428.51900043 energy(sigma->0) = -1428.48467469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.6484499E-02 (-0.7985557E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5301948 magnetization
Broyden mixing:
rms(total) = 0.40307E-01 rms(broyden)= 0.40224E-01
rms(prec ) = 0.63674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.2682 1.8278 1.2002 0.9106 0.9106 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22135.20573295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.86341983
PAW double counting = 65830.86746363 -65969.76836105
entropy T*S EENTRO = 0.05306106
eigenvalues EBANDS = -6180.34509316
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47399632 eV
energy without entropy = -1428.52705738 energy(sigma->0) = -1428.49168334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.9374788E-03 (-0.1120533E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5199039 magnetization
Broyden mixing:
rms(total) = 0.23365E-01 rms(broyden)= 0.23341E-01
rms(prec ) = 0.40648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
2.2846 2.2846 1.2479 1.2479 0.9571 0.9571 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22141.13849099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.10516228
PAW double counting = 65810.21862122 -65949.10618879
entropy T*S EENTRO = 0.05129382
eigenvalues EBANDS = -6174.66657766
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47493380 eV
energy without entropy = -1428.52622762 energy(sigma->0) = -1428.49203174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.8844690E-03 (-0.6305299E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5165134 magnetization
Broyden mixing:
rms(total) = 0.11192E-01 rms(broyden)= 0.11179E-01
rms(prec ) = 0.20858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.5278 2.5278 1.5234 0.9755 0.9755 1.0806 1.0806 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22148.26235577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.36326345
PAW double counting = 65801.29283172 -65940.12990666
entropy T*S EENTRO = 0.05115001
eigenvalues EBANDS = -6167.85027840
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47404933 eV
energy without entropy = -1428.52519934 energy(sigma->0) = -1428.49109933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1656273E-02 (-0.3294964E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5156722 magnetization
Broyden mixing:
rms(total) = 0.67908E-02 rms(broyden)= 0.67816E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.9439 2.5412 1.6039 1.1932 1.1932 0.9820 0.9820 0.9715 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22152.37352919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50692399
PAW double counting = 65772.89714441 -65911.72817163
entropy T*S EENTRO = 0.05050399
eigenvalues EBANDS = -6163.88651093
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47239306 eV
energy without entropy = -1428.52289704 energy(sigma->0) = -1428.48922772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.5475289E-03 (-0.1447896E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5157276 magnetization
Broyden mixing:
rms(total) = 0.41897E-02 rms(broyden)= 0.41821E-02
rms(prec ) = 0.64363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
3.4126 2.4352 1.7810 1.3622 1.0256 1.0256 1.0451 0.9680 0.9680 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22153.43468405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.53406610
PAW double counting = 65750.54145480 -65889.37490682
entropy T*S EENTRO = 0.05004272
eigenvalues EBANDS = -6162.84906459
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47184553 eV
energy without entropy = -1428.52188825 energy(sigma->0) = -1428.48852644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1813469E-03 (-0.2410455E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5148374 magnetization
Broyden mixing:
rms(total) = 0.24868E-02 rms(broyden)= 0.24842E-02
rms(prec ) = 0.40964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
3.7452 2.3588 2.1172 1.4374 1.0923 1.0923 1.0035 1.0035 0.9509 0.9509
0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22153.99560497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.55064573
PAW double counting = 65747.53765447 -65886.37260845
entropy T*S EENTRO = 0.04981691
eigenvalues EBANDS = -6162.30281418
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47166418 eV
energy without entropy = -1428.52148109 energy(sigma->0) = -1428.48826982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.7838245E-04 (-0.4456940E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5147262 magnetization
Broyden mixing:
rms(total) = 0.13027E-02 rms(broyden)= 0.13012E-02
rms(prec ) = 0.25416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
4.0925 2.4872 2.4872 1.5219 1.5219 0.9659 0.9659 0.6389 0.9429 0.9429
1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22154.03770349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.54469495
PAW double counting = 65746.31954127 -65885.15541141
entropy T*S EENTRO = 0.04944890
eigenvalues EBANDS = -6162.25340233
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47158580 eV
energy without entropy = -1428.52103470 energy(sigma->0) = -1428.48806877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.3947075E-04 (-0.2657927E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5148009 magnetization
Broyden mixing:
rms(total) = 0.76524E-03 rms(broyden)= 0.76374E-03
rms(prec ) = 0.16386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
4.5637 2.8121 2.4337 1.7688 1.4203 1.1358 1.1358 0.9642 0.9642 0.6391
0.9583 0.9583 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22153.95040695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.53396568
PAW double counting = 65746.90910312 -65885.74460118
entropy T*S EENTRO = 0.04907936
eigenvalues EBANDS = -6162.32993267
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47154633 eV
energy without entropy = -1428.52062569 energy(sigma->0) = -1428.48790612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1731437E-04 (-0.4404934E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5151043 magnetization
Broyden mixing:
rms(total) = 0.61918E-03 rms(broyden)= 0.61759E-03
rms(prec ) = 0.11972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
4.6813 2.9333 2.4539 1.7967 1.4008 1.1905 1.1905 0.9568 0.9568 0.9466
0.9466 0.6391 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22153.82080366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.52529109
PAW double counting = 65747.75028025 -65886.58506236
entropy T*S EENTRO = 0.04872131
eigenvalues EBANDS = -6162.45120196
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47152902 eV
energy without entropy = -1428.52025033 energy(sigma->0) = -1428.48776945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6682363E-05 (-0.2515683E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5151043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128533
-Hartree energ DENC = -22153.82794713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.52613568
PAW double counting = 65749.37712955 -65888.21227519
entropy T*S EENTRO = 0.04851469
eigenvalues EBANDS = -6162.44432625
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47152233 eV
energy without entropy = -1428.52003702 energy(sigma->0) = -1428.48769390
--------------------------------------------------------------------------------------------------------
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 -57.1310 2 -55.2118 3 -55.2302 4 -57.1478 5 -55.0734
6 -55.2782 7 -55.2932 8 -55.1782 9 -57.2146 10 -57.2399
11 -55.3219 12 -54.4034 13 -54.2848 14 -55.8352 15 -54.3412
16 -54.4556 17 -55.6561 18 -54.2344 19 -54.3340 20 -55.3767
21 -54.3877 22 -54.2236 23 -57.4047 24 -55.5203 25 -55.5178
26 -57.4512 27 -55.4212 28 -55.5278 29 -55.4933 30 -55.3404
31 -57.3909 32 -57.4366 33 -55.3056 34 -54.1071 35 -54.0617
36 -55.4257 37 -53.8659 38 -54.1288 39 -55.5738 40 -54.1378
41 -54.3046 42 -55.2541 43 -54.2654 44 -54.1252 45 -57.2923
46 -55.3119 47 -55.3914 48 -57.2805 49 -55.2579 50 -55.4646
51 -55.2332 52 -55.1800 53 -56.9249 54 -57.4818 55 -55.3550
56 -54.1888 57 -54.2745 58 -55.6787 59 -54.1592 60 -54.2564
61 -55.9718 62 -54.3806 63 -54.5587 64 -55.4054 65 -54.6655
66 -54.5093 67 -57.1997 68 -55.3733 69 -55.3742 70 -57.2663
71 -55.2140 72 -55.3196 73 -55.3648 74 -55.2946 75 -57.3092
76 -57.1626 77 -55.3092 78 -54.1654 79 -54.2189 80 -55.7439
81 -54.1309 82 -54.1862 83 -56.4290 84 -55.0155 85 -55.0149
86 -56.0312 87 -55.1696 88 -54.6067 89 -57.8612 90 -55.5913
91 -55.5991 92 -57.7062 93 -55.4058 94 -55.4367 95 -55.4147
96 -55.3947 97 -57.3388 98 -57.2884 99 -55.4458 100 -54.5383
101 -54.4274 102 -55.8501 103 -54.3079 104 -54.5154 105 -55.4530
106 -53.7811 107 -53.8443 108 -53.6466 109 -53.9750 110 -54.0400
111 -70.2559 112 -70.5920 113 -70.8905 114 -70.8619 115 -70.6771
116 -70.5490 117 -70.5803 118 -70.6807 119 -71.1709 120 -70.7841
121 -77.2381 122 -75.8355 123 -75.7870 124 -75.9136 125 -75.9872
126 -76.8682 127 -76.0746 128 -76.1756 129 -76.1375 130 -76.1372
131 -77.2757 132 -76.0786 133 -75.9192 134 -75.5118 135 -75.7370
136 -77.1660 137 -75.8328 138 -76.0030 139 -75.9960 140 -75.8734
141 -77.1035 142 -76.6848 143 -76.4202 144 -76.0458 145 -75.9771
146 -37.9398 147 -38.0923 148 -37.6023 149 -37.6192 150 -37.7339
151 -37.7565 152 -37.4465 153 -37.4837 154 -37.7143 155 -37.6322
156 -38.3779 157 -38.1853 158 -37.2719 159 -37.4041 160 -36.9453
161 -37.2671 162 -37.3243 163 -37.4150 164 -37.5628 165 -37.4355
166 -38.2852 167 -38.1132 168 -37.2403 169 -37.7047 170 -37.4001
171 -37.4206 172 -37.6066 173 -37.6985 174 -38.0186 175 -37.8457
176 -38.1716 177 -38.2629 178 -37.2670 179 -37.6681 180 -37.3704
181 -37.1926 182 -37.8532 183 -38.1012 184 -38.1702 185 -37.7356
186 -38.3154 187 -38.3504 188 -37.6917 189 -37.7354 190 -37.5874
191 -37.8057 192 -36.8656 193 -37.0147 194 -37.3211 195 -37.5508
196 -39.8484 197 -36.8009
E-fermi : -0.3772 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9627 2.00000
2 -22.6508 2.00000
3 -22.6303 2.00000
4 -22.5841 2.00000
5 -22.5777 2.00000
6 -22.5404 2.00000
7 -22.5252 2.00000
8 -22.5061 2.00000
9 -22.4451 2.00000
10 -22.4307 2.00000
11 -22.4071 2.00000
12 -22.3810 2.00000
13 -22.3584 2.00000
14 -22.3126 2.00000
15 -22.2163 2.00000
16 -22.0568 2.00000
17 -22.0473 2.00000
18 -21.9557 2.00000
19 -21.9403 2.00000
20 -21.8927 2.00000
21 -21.8750 2.00000
22 -21.8702 2.00000
23 -21.8011 2.00000
24 -21.7254 2.00000
25 -21.4775 2.00000
26 -20.2401 2.00000
27 -19.9281 2.00000
28 -19.8754 2.00000
29 -19.8451 2.00000
30 -19.7680 2.00000
31 -19.7307 2.00000
32 -19.7144 2.00000
33 -19.6806 2.00000
34 -19.6361 2.00000
35 -19.3755 2.00000
36 -18.1298 2.00000
37 -18.0802 2.00000
38 -17.9698 2.00000
39 -17.9184 2.00000
40 -17.7409 2.00000
41 -17.2606 2.00000
42 -17.1079 2.00000
43 -17.0929 2.00000
44 -16.9523 2.00000
45 -16.8918 2.00000
46 -16.8327 2.00000
47 -16.7496 2.00000
48 -16.6717 2.00000
49 -16.5773 2.00000
50 -16.3649 2.00000
51 -15.9944 2.00000
52 -15.9355 2.00000
53 -15.8454 2.00000
54 -15.7393 2.00000
55 -15.6069 2.00000
56 -15.3410 2.00000
57 -15.2454 2.00000
58 -15.2412 2.00000
59 -15.0376 2.00000
60 -14.9931 2.00000
61 -14.9681 2.00000
62 -14.7600 2.00000
63 -14.7282 2.00000
64 -14.7006 2.00000
65 -14.4088 2.00000
66 -14.3047 2.00000
67 -14.2618 2.00000
68 -14.1983 2.00000
69 -14.1743 2.00000
70 -14.1561 2.00000
71 -14.0674 2.00000
72 -14.0118 2.00000
73 -13.9730 2.00000
74 -13.9395 2.00000
75 -13.9211 2.00000
76 -13.8636 2.00000
77 -13.6909 2.00000
78 -13.6208 2.00000
79 -13.4659 2.00000
80 -13.3646 2.00000
81 -13.0199 2.00000
82 -12.9019 2.00000
83 -12.8535 2.00000
84 -12.7904 2.00000
85 -12.6453 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 -3805.57666 77.78335 -2997.92393 -178.91314 2268.03766 1110.33429
Hartree 5998.77994 9647.68182 6507.29646 -307.82554 1156.52445 202.05160
E(xc) -2772.70798 -2774.60324 -2772.40353 0.92469 5.80362 4.86685
Local -10827.37169-18451.75292-12202.96268 515.93724 -3352.53886 -1233.20956
n-local -1260.48116 -1259.08052 -1257.96443 -9.06994 -0.20761 -5.25912
augment 137.07704 139.32951 140.82662 -0.35261 2.29396 0.27412
Kinetic 11611.30699 11705.26031 11664.19904 -10.08982 -79.83208 -73.90507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6744345 -15.0826224 -18.6333775 10.6108820 0.0811352 5.1530952
in kB -12.2401424 -9.8858922 -12.2132316 6.9548937 0.0531800 3.3775919
external PRESSURE = -11.4464221 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.406E+02 -.273E+02 0.347E+02 -.450E+02 0.279E+02 -.386E+02 0.438E+01 -.606E+00 0.391E+01 -.860E-03 0.996E-04 -.795E-03
-.563E+02 0.225E+01 0.156E+02 0.606E+02 -.362E+01 -.193E+02 -.432E+01 0.138E+01 0.369E+01 0.144E-02 -.973E-03 -.725E-03
-.711E+02 -.872E+01 -.119E+02 0.768E+02 0.890E+01 0.136E+02 -.561E+01 -.177E+00 -.167E+01 0.139E-02 -.139E-02 0.628E-03
0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.302E+02 0.268E+02 0.430E+01 -.156E+01 -.356E+01 -.194E-06 -.256E-03 0.409E-03
0.752E+02 -.220E+01 0.959E+01 -.808E+02 0.182E+01 -.113E+02 0.560E+01 0.369E+00 0.167E+01 -.168E-03 -.187E-03 0.579E-04
-.521E+02 -.368E+02 0.301E+02 0.569E+02 0.405E+02 -.304E+02 -.472E+01 -.364E+01 0.261E+00 0.118E-02 -.456E-03 0.359E-03
0.483E+02 0.328E+02 -.625E+01 -.531E+02 -.364E+02 0.648E+01 0.471E+01 0.364E+01 -.228E+00 -.146E-05 -.237E-03 0.199E-03
0.657E+02 0.177E+02 0.127E+02 -.699E+02 -.199E+02 -.165E+02 0.418E+01 0.216E+01 0.378E+01 -.233E-03 0.215E-03 -.700E-03
0.653E+02 0.123E+02 -.860E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.220E+00 -.157E+01 -.607E-04 0.216E-03 -.297E-03
-.622E+02 -.321E+02 -.495E+02 0.663E+02 0.338E+02 0.534E+02 -.404E+01 -.167E+01 -.385E+01 0.443E-03 0.700E-03 -.145E-03
-.709E+02 -.829E+01 -.315E+02 0.767E+02 0.805E+01 0.302E+02 -.576E+01 0.246E+00 0.135E+01 0.523E-03 0.115E-03 -.887E-03
0.113E+02 -.708E+01 0.421E+02 -.105E+02 0.739E+01 -.480E+02 -.761E+00 -.306E+00 0.589E+01 -.158E-04 0.472E-03 -.271E-03
0.482E+02 -.338E+02 0.470E+02 -.520E+02 0.366E+02 -.502E+02 0.382E+01 -.282E+01 0.329E+01 -.791E-03 0.948E-03 0.300E-03
-.158E+01 0.145E+02 -.592E+02 0.112E+01 -.143E+02 0.649E+02 0.467E+00 -.233E+00 -.569E+01 -.725E-03 0.243E-03 0.477E-03
-.372E+02 0.288E+02 -.382E+02 0.412E+02 -.314E+02 0.413E+02 -.396E+01 0.266E+01 -.317E+01 0.178E-04 0.989E-04 0.444E-03
-.403E+02 -.252E+02 -.975E+01 0.451E+02 0.289E+02 0.985E+01 -.476E+01 -.362E+01 -.916E-01 -.161E-02 0.395E-03 -.291E-03
0.555E+02 0.320E+02 0.184E+02 -.605E+02 -.355E+02 -.185E+02 0.489E+01 0.340E+01 0.105E+00 0.226E-03 0.104E-02 -.373E-03
0.412E+02 0.310E+02 0.388E+02 -.445E+02 -.355E+02 -.413E+02 0.324E+01 0.447E+01 0.246E+01 0.139E-02 0.882E-04 -.219E-03
0.477E+02 0.295E+02 0.114E+02 -.536E+02 -.295E+02 -.122E+02 0.589E+01 0.192E-01 0.829E+00 0.164E-02 -.459E-03 -.302E-03
-.454E+02 -.331E+02 -.476E+02 0.483E+02 0.374E+02 0.505E+02 -.282E+01 -.429E+01 -.281E+01 -.388E-03 -.116E-02 -.146E-02
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0.665E+01 -.261E+02 -.575E+02 -.836E+01 0.277E+02 0.626E+02 0.172E+01 -.166E+01 -.516E+01 0.389E-03 0.508E-03 -.312E-03
0.733E+02 0.116E+02 0.160E-01 -.791E+02 -.124E+02 0.113E+01 0.574E+01 0.794E+00 -.112E+01 0.294E-03 0.196E-03 0.173E-03
-.337E+02 -.269E+02 0.653E+02 0.353E+02 0.294E+02 -.705E+02 -.153E+01 -.249E+01 0.516E+01 0.821E-03 0.724E-03 -.230E-04
-.414E+02 -.185E+02 0.139E+02 0.473E+02 0.196E+02 -.149E+02 -.578E+01 -.110E+01 0.982E+00 0.367E-03 0.274E-03 -.293E-03
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.685E+02 -.234E+01 0.136E+01 0.524E+01 0.877E-03 0.104E-03 -.938E-04
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.521E+01 -.356E-03 0.160E-03 0.562E-04
0.227E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.314E-01 0.504E+01 0.300E+01 -.145E-02 -.733E-03 0.595E-03
0.379E+02 0.214E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.353E+01 0.615E+00 0.464E+01 -.111E-02 -.128E-02 0.465E-03
0.267E-01 -.461E+02 -.372E+02 -.140E+00 0.512E+02 0.401E+02 0.129E+00 -.507E+01 -.295E+01 -.922E-03 -.402E-03 0.966E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.515E+02 -.334E+01 -.485E+00 -.478E+01 -.795E-03 -.335E-03 0.717E-03
0.379E+02 -.160E+02 -.445E+02 -.399E+02 0.173E+02 0.498E+02 0.210E+01 -.136E+01 -.533E+01 -.218E-03 0.483E-03 0.964E-03
0.438E+02 -.293E+02 -.179E+02 -.485E+02 0.324E+02 0.183E+02 0.481E+01 -.307E+01 -.424E+00 -.377E-03 0.108E-02 0.573E-04
-.144E+02 0.260E+02 0.247E+02 0.166E+02 -.275E+02 -.297E+02 -.222E+01 0.151E+01 0.506E+01 -.290E-03 -.507E-03 -.131E-02
-.396E+02 0.358E+02 0.208E+02 0.444E+02 -.387E+02 -.212E+02 -.491E+01 0.291E+01 0.465E+00 -.236E-03 -.381E-03 -.299E-03
0.563E+02 0.244E+01 0.317E+02 -.620E+02 -.430E+01 -.360E+02 0.561E+01 0.183E+01 0.433E+01 0.110E-02 0.225E-03 0.437E-03
0.937E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.484E+01 -.436E-03 0.183E-04 -.105E-02
-----------------------------------------------------------------------------------------------
0.826E+01 0.413E+01 0.603E+02 0.631E-12 -.107E-12 0.473E-12 -.832E+01 -.418E+01 -.603E+02 0.125E-01 -.147E-01 -.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58591 5.96022 11.86719 0.003600 0.059138 -0.032284
0.28013 6.68850 12.46503 0.009944 -0.014748 0.011456
0.36458 7.96272 11.88704 -0.020050 -0.024125 -0.007709
12.75449 8.04808 10.85658 0.021720 0.045361 -0.006703
1.28533 8.90309 12.32486 0.091823 0.064190 0.059329
2.09806 8.48440 13.37294 0.000811 0.003281 -0.022846
2.02746 7.20048 0.46094 0.035446 0.031749 0.004395
1.12198 6.25102 0.01318 -0.097558 -0.046536 -0.076780
2.87974 7.16522 1.67678 0.010043 -0.026495 0.018051
2.99163 9.31068 0.74384 0.004637 -0.053059 0.028031
3.63715 9.05711 3.11001 -0.048627 -0.054889 -0.014174
4.56789 10.07950 3.25146 0.067586 0.084084 0.024584
4.65048 10.79114 4.44918 0.003394 0.002696 -0.008118
3.79706 10.45845 5.49790 0.046931 0.064611 0.013578
2.87126 9.42055 5.36422 -0.062836 -0.072134 -0.011707
2.79134 8.72062 4.17481 -0.003878 0.004682 0.015125
4.43475 12.25886 7.01650 -0.064683 0.081258 0.033944
5.82260 12.35747 7.04731 0.001501 -0.059690 -0.032397
6.43530 0.01517 7.61994 -0.015315 0.137895 0.071057
5.62277 1.02476 8.14627 0.063186 -0.071183 -0.045538
4.23020 0.93308 8.07083 0.012520 0.068483 0.035527
3.62477 13.28321 7.50211 0.039413 -0.137206 -0.073420
7.17638 2.04419 9.84170 0.029192 -0.068608 0.013492
7.29057 3.41312 10.41422 -0.075240 0.041581 -0.049910
6.32753 4.22903 9.80580 0.054513 -0.027240 0.038130
5.64419 3.43457 8.76533 -0.020829 -0.018246 -0.033652
6.11865 5.55968 10.15986 -0.049782 -0.049029 -0.062475
6.99157 6.04019 11.12543 0.060700 -0.052426 0.040820
7.97451 5.23175 11.70885 -0.057743 0.026628 -0.028001
8.14894 3.88736 11.39772 0.043963 0.035411 0.055747
8.82565 6.08323 12.56284 0.024648 0.007300 0.039242
7.18041 7.43225 11.61068 -0.055355 0.078425 0.003191
9.24000 8.54014 12.55477 0.015643 0.017997 0.021497
10.24495 8.47794 0.05637 -0.075623 -0.056875 -0.010903
11.23312 9.44798 0.08511 0.066875 0.079766 -0.004763
11.19916 10.50290 12.64710 -0.021495 -0.022149 -0.015058
10.16210 10.61047 11.72044 0.088549 0.060754 0.015476
9.18390 9.62784 11.66817 -0.070719 -0.071067 -0.007001
12.55089 11.94145 0.42459 -0.029875 0.027186 0.026995
0.41932 12.10425 0.79951 0.025663 -0.001541 -0.007618
0.73686 12.50086 2.10376 -0.015942 0.010123 0.043761
13.17624 12.76830 2.99612 0.024048 -0.007506 -0.016485
11.84204 12.74626 2.56659 -0.000871 0.009940 0.026580
11.52410 12.31909 1.29434 0.032694 -0.014806 -0.041129
12.52665 12.28679 5.29060 0.014507 0.074824 0.030104
12.57808 13.00091 6.57085 -0.067431 -0.049170 0.008588
0.19191 0.48205 6.50555 0.064303 0.056860 -0.018163
0.67350 0.53398 5.08032 -0.045182 -0.033303 0.067828
0.60934 1.17190 7.63952 0.012941 -0.002587 0.009992
13.31343 0.93359 8.78926 0.079088 0.052688 0.018364
12.15222 0.17183 8.76505 -0.067888 -0.048619 0.009145
11.75482 12.86106 7.67609 0.000645 -0.006630 -0.019447
11.45797 0.27852 10.06025 0.052384 0.010011 -0.038881
0.04355 1.49310 10.20318 0.026461 0.006261 0.016288
11.92074 1.44439 12.21789 -0.032740 -0.011299 -0.016497
10.57128 1.46059 12.61601 0.005308 0.008481 0.019263
10.20588 1.90536 0.41534 -0.023112 -0.020444 -0.050941
11.17669 2.36737 1.30266 0.042725 0.015343 0.015261
12.52151 2.33203 0.92721 -0.004876 -0.003288 -0.014065
12.89499 1.86199 13.14163 0.014476 0.015866 0.041267
9.77976 3.36046 3.06364 -0.002694 0.011073 -0.063863
8.83041 4.00717 2.26116 -0.018357 0.011273 0.071397
7.76158 4.69109 2.85309 0.044385 -0.020896 -0.039426
7.63208 4.73337 4.23976 0.027242 -0.005277 0.051256
8.57784 4.07024 5.03888 0.010207 0.002901 -0.057454
9.64053 3.38254 4.45947 -0.066264 0.046215 0.043383
5.39628 5.36460 5.40599 0.036809 0.073764 0.052203
5.11874 6.50617 6.35426 -0.086038 -0.061027 0.006395
6.22638 7.35690 6.34454 0.070981 0.045210 -0.010073
7.17020 6.86613 5.31521 -0.066125 -0.014659 0.050285
6.37120 8.43604 7.21232 -0.045255 0.011106 0.032153
5.30155 8.64642 8.07214 0.074898 0.054040 0.003623
4.14945 7.86431 8.03306 -0.085616 -0.043205 -0.008150
4.02589 6.76162 7.18530 0.044302 -0.014544 -0.041066
3.14590 8.49161 8.94245 0.044305 -0.000453 -0.030027
5.10142 9.74619 9.04771 -0.055994 -0.067746 -0.051262
3.03590 10.78234 10.01710 -0.038753 -0.053471 -0.065213
1.67166 10.93982 9.74563 -0.012382 0.072565 0.017185
0.99939 12.11063 10.09717 0.011094 -0.156685 -0.064010
1.70024 13.18884 10.63736 0.050920 0.081214 0.021699
3.03071 12.98893 11.02451 0.003174 -0.058620 -0.025785
3.69138 11.79042 10.74122 -0.003537 0.119155 0.046894
1.48268 3.64261 10.05646 -0.000316 0.035401 -0.021367
0.08459 3.06769 10.20732 -0.039836 0.010322 0.005352
12.55845 3.56279 9.21884 0.004547 -0.062430 0.056774
12.95541 4.27542 8.14056 -0.038353 0.046571 -0.037627
0.89317 4.53012 7.86403 0.070494 -0.002316 0.021637
1.84940 4.18402 8.75776 -0.041473 0.018357 -0.054419
11.06296 5.84404 7.92908 0.030255 -0.007617 -0.010344
10.85315 6.97013 7.01359 0.008629 0.024342 0.004902
11.49948 6.68281 5.80155 0.004528 0.008639 -0.005368
12.29052 5.43689 5.98958 0.034159 -0.011810 -0.041890
11.37346 7.50882 4.68681 -0.056735 0.088337 0.021215
10.61218 8.65737 4.90187 0.019224 -0.035830 -0.010893
10.08847 8.99096 6.15366 -0.002244 0.017869 -0.011582
10.16799 8.15479 7.25524 0.037677 -0.074841 -0.022046
9.30945 10.24106 6.02885 -0.019437 0.004050 0.046428
10.07679 9.64200 3.92303 -0.009157 0.006182 0.001325
8.58729 11.67425 4.14608 0.017493 -0.022389 0.009237
7.79312 11.56375 3.00083 -0.062419 0.063104 -0.036752
6.99528 12.63612 2.59012 0.055548 -0.066509 0.035834
7.02902 0.35171 3.33833 -0.036238 0.037261 -0.023530
7.86841 0.47572 4.45040 0.054197 -0.071202 0.036491
8.63165 12.88465 4.84967 -0.057490 0.081618 -0.023180
5.57829 1.71572 1.94374 -0.053722 0.021779 0.010376
4.38769 2.44614 2.04886 0.070728 -0.043618 -0.016603
3.74538 2.85899 0.88329 0.007199 -0.001798 0.011629
4.27225 2.53938 13.09827 0.079815 -0.050488 0.006944
5.45870 1.80448 13.01780 -0.071340 0.041958 0.015014
6.13139 1.39928 0.70035 -0.010563 0.003353 -0.022482
12.04426 6.85463 10.95118 -0.015793 -0.071759 0.039480
3.37679 8.48238 1.83583 0.005345 0.021722 0.004933
6.18104 2.13359 8.83307 0.020283 0.033318 -0.000819
8.38381 7.42152 12.36164 -0.021524 -0.031199 0.022305
13.35634 12.98202 4.39477 -0.005140 -0.012310 -0.020794
12.28010 1.02265 10.90323 0.030234 0.001848 0.010179
6.70591 5.61488 4.89652 0.031003 -0.057752 0.004632
3.74383 9.65749 9.48126 -0.024547 0.031787 0.001717
12.03426 5.00671 7.33594 -0.013957 0.039292 0.011347
9.28426 10.55442 4.66618 0.005171 -0.007281 -0.007314
3.75613 11.08614 6.71818 -0.046440 -0.050698 -0.019467
12.16344 4.83956 12.11307 -0.074142 -0.128108 0.006028
12.50842 8.95549 10.07299 0.026963 -0.028144 0.037677
3.08353 6.23265 2.44023 -0.024160 0.035780 -0.036045
3.29680 10.48307 0.60504 0.038114 0.114977 0.005908
12.22654 11.44476 12.64035 0.059878 0.072516 -0.006006
7.76239 1.02802 10.18173 -0.102241 0.158966 -0.052586
4.78713 3.81314 7.97630 0.081475 -0.061733 0.058880
9.74557 5.71945 13.28003 -0.071892 0.067135 -0.057552
6.46396 8.40328 11.40160 0.132655 -0.161930 0.033145
10.92896 2.74231 2.61571 -0.075251 0.045879 0.019350
11.91936 11.25507 5.04962 -0.105214 -0.179652 -0.032053
1.49971 1.26896 4.57719 0.154913 0.138682 -0.065978
10.31675 13.28782 10.31123 -0.170117 -0.071639 0.020792
2.24441 3.71421 11.02691 0.044148 0.001813 0.017695
1.23094 1.00894 10.84063 0.038724 -0.025317 -0.002523
4.69952 4.41723 5.11843 -0.151283 -0.172345 -0.048661
8.16339 7.42232 4.87355 0.145015 0.115873 -0.048466
2.00765 8.09446 9.15334 -0.134149 -0.071940 0.011279
5.91279 10.58299 9.38857 0.142838 0.153967 0.063583
6.19745 1.42532 3.14706 0.054184 -0.073372 0.021071
10.50943 5.63918 9.00765 -0.002346 -0.028715 0.013858
13.04424 4.87310 5.21324 -0.093884 0.075851 0.070394
8.75193 10.86032 6.93374 0.058048 -0.068759 -0.065360
10.21795 9.66031 2.71522 -0.004403 0.005802 0.013444
1.32496 9.91082 11.91772 0.017832 0.009484 0.013560
1.02894 5.26468 0.46652 -0.018333 -0.028540 -0.000032
5.20298 10.34914 2.41144 0.023159 0.018399 -0.010955
5.35567 11.61134 4.54437 0.064954 0.064047 0.004678
2.19376 9.20463 6.18982 -0.024371 -0.017310 0.012416
2.05329 7.93112 4.05897 -0.072489 -0.068731 -0.006990
6.46803 11.55006 6.70105 -0.057254 0.057478 0.025328
7.51900 0.06934 7.70620 0.006736 0.029820 0.023130
3.60434 1.71695 8.49653 0.053701 -0.052452 -0.023799
2.54779 13.14276 7.49495 -0.027070 -0.026514 -0.011652
5.35407 6.17975 9.68914 0.058210 -0.050373 0.026475
8.92961 3.27732 11.85771 -0.052802 0.054123 -0.021486
10.26975 7.66811 0.77762 -0.020680 0.001487 -0.014937
12.00902 9.40117 0.84810 0.002411 0.020920 -0.017659
10.11542 11.46011 11.04184 0.025704 -0.000077 0.010199
8.38015 9.71975 10.93820 0.004432 -0.024419 0.008067
1.21707 11.84354 0.10271 -0.019934 0.006614 0.021469
1.77890 12.53169 2.42270 0.007580 0.002993 0.010675
11.04375 13.03986 3.24960 0.031870 -0.009208 -0.025820
10.48470 12.25151 0.97741 -0.003214 -0.002576 -0.014171
1.47117 1.83223 7.60855 0.081550 0.058555 -0.001677
10.89357 12.19517 7.70730 -0.066331 -0.051440 0.000791
9.80562 1.09065 11.93892 -0.042154 -0.018759 -0.028207
9.15857 1.86887 0.71200 -0.019847 -0.007684 -0.012023
13.27935 2.64893 1.64339 0.037159 0.011963 0.031322
0.48183 1.85584 12.88591 0.012458 0.001628 0.009635
8.96124 4.04517 1.18318 -0.002066 -0.001731 -0.003953
7.04311 5.22808 2.22872 0.047569 -0.036552 0.022571
8.48819 4.11837 6.12659 -0.002125 -0.001540 -0.000029
10.39060 2.87603 5.07192 -0.045588 0.034067 -0.024339
7.24345 9.08482 7.22053 0.070311 0.060013 0.005750
3.13271 6.14572 7.16738 -0.078879 -0.055076 -0.005664
1.09887 10.14024 9.28799 -0.050085 -0.048995 -0.031054
13.40087 12.10198 9.93700 -0.009381 -0.025124 -0.017528
3.59081 0.31902 11.54012 0.048089 0.048224 0.034108
4.73149 11.66960 11.03311 -0.012252 0.026037 0.007974
13.22083 3.33367 11.21657 0.011998 -0.009578 -0.011515
11.50186 3.39817 9.42175 -0.022924 -0.010677 0.021759
1.16639 5.00754 6.92319 0.011864 0.004502 -0.014430
2.90156 4.39753 8.57956 0.029263 0.006450 -0.019748
11.80967 7.25886 3.71888 -0.014323 0.011170 0.000078
9.71605 8.40118 8.21666 0.010101 -0.015093 -0.000266
7.77517 10.62529 2.44746 -0.018460 0.003711 -0.015268
6.33999 12.52308 1.72804 0.003745 -0.019342 -0.008940
7.85111 1.41155 5.00456 0.015248 0.004184 0.016416
9.26228 12.97788 5.73100 0.001599 0.015564 0.016587
3.99802 2.69373 3.03765 0.016863 -0.005571 -0.002552
2.82349 3.44192 0.96009 0.071131 -0.034127 0.000404
5.87811 1.52648 12.04995 -0.019603 0.010704 0.014123
7.06928 0.84620 0.62324 -0.071834 0.043220 0.002927
11.26025 6.60459 10.34206 -0.034826 -0.027565 -0.020616
3.75348 2.86732 12.19886 0.012074 -0.017065 0.006138
-----------------------------------------------------------------------------------
total drift: -0.042079 -0.059964 0.046082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4715223330 eV
energy without entropy= -1428.5200370227 energy(sigma->0) = -1428.48769390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1138367E+00 (-0.1185063E+01)
number of electron 692.0000051 magnetization
augmentation part 29.4976893 magnetization
free energy = -0.142835769230E+04 energy without entropy= -0.142840871818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3153319E-01 (-0.4372884E-01)
number of electron 692.0000051 magnetization
augmentation part 29.4995237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
0.9550
free energy = -0.142838922549E+04 energy without entropy= -0.142844045725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5453454E-02 (-0.1626249E-02)
number of electron 692.0000051 magnetization
augmentation part 29.4975648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
1.1291 1.6144
free energy = -0.142838377204E+04 energy without entropy= -0.142843455451E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1388110E-02 (-0.7495140E-03)
number of electron 692.0000051 magnetization
augmentation part 29.4967777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
2.1189 0.9475 0.9475
free energy = -0.142838238393E+04 energy without entropy= -0.142843368809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.6933362E-05 (-0.1543912E-03)
number of electron 692.0000051 magnetization
augmentation part 29.4974052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
2.3873 1.1031 1.1031 0.6912
free energy = -0.142838237699E+04 energy without entropy= -0.142843320840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.6230926E-05 (-0.3031962E-04)
number of electron 692.0000051 magnetization
augmentation part 29.4979395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.2853 1.2324 1.2324 0.7351 0.7351
free energy = -0.142838237076E+04 energy without entropy= -0.142843343556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1998490E-04 (-0.6015528E-05)
number of electron 692.0000051 magnetization
augmentation part 29.4977918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
2.4656 1.4390 1.4390 0.9091 0.9091 0.6279
free energy = -0.142838235078E+04 energy without entropy= -0.142843343392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5365364E-05 (-0.2142729E-05)
number of electron 692.0000051 magnetization
augmentation part 29.4977918 magnetization
free energy = -0.142838234541E+04 energy without entropy= -0.142843351830E+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 -57.1108 2 -55.2165 3 -55.2360 4 -57.1628 5 -55.0769
6 -55.2812 7 -55.2968 8 -55.1840 9 -57.2242 10 -57.2250
11 -55.3017 12 -54.3896 13 -54.2675 14 -55.8223 15 -54.3204
16 -54.4417 17 -55.6459 18 -54.2431 19 -54.3330 20 -55.3706
21 -54.3909 22 -54.2316 23 -57.3968 24 -55.4840 25 -55.4842
26 -57.4345 27 -55.3978 28 -55.4923 29 -55.4560 30 -55.3161
31 -57.3671 32 -57.4311 33 -55.2953 34 -54.1024 35 -54.0643
36 -55.4087 37 -53.8659 38 -54.1276 39 -55.5633 40 -54.1320
41 -54.3043 42 -55.2636 43 -54.2698 44 -54.1221 45 -57.2974
46 -55.3483 47 -55.4307 48 -57.2893 49 -55.2876 50 -55.4984
51 -55.2716 52 -55.2074 53 -56.9346 54 -57.5142 55 -55.3765
56 -54.2024 57 -54.2919 58 -55.7029 59 -54.1783 60 -54.2763
61 -55.9855 62 -54.3791 63 -54.5622 64 -55.4139 65 -54.6652
66 -54.5065 67 -57.2138 68 -55.4172 69 -55.4165 70 -57.2811
71 -55.2464 72 -55.3626 73 -55.4071 74 -55.3256 75 -57.3250
76 -57.1750 77 -55.3118 78 -54.1613 79 -54.2169 80 -55.7567
81 -54.1265 82 -54.1851 83 -56.4415 84 -55.0257 85 -55.0176
86 -56.0326 87 -55.1737 88 -54.6133 89 -57.8492 90 -55.5746
91 -55.5790 92 -57.7173 93 -55.3850 94 -55.4143 95 -55.3968
96 -55.3759 97 -57.3376 98 -57.2685 99 -55.4315 100 -54.5243
101 -54.4153 102 -55.8612 103 -54.2980 104 -54.5042 105 -55.4742
106 -53.8008 107 -53.8630 108 -53.6646 109 -53.9873 110 -54.0573
111 -70.2599 112 -70.6009 113 -70.8335 114 -70.7967 115 -70.7317
116 -70.5936 117 -70.6439 118 -70.7462 119 -71.1704 120 -70.7627
121 -77.2220 122 -75.7641 123 -75.8308 124 -75.9456 125 -75.9332
126 -76.8301 127 -76.1282 128 -76.1908 129 -76.1457 130 -76.2021
131 -77.3139 132 -76.0197 133 -75.8651 134 -75.4675 135 -75.7408
136 -77.2051 137 -75.7748 138 -75.9586 139 -75.9671 140 -75.8167
141 -77.1454 142 -76.6600 143 -76.4753 144 -76.0802 145 -75.9562
146 -37.9580 147 -38.0939 148 -37.5944 149 -37.5683 150 -37.7264
151 -37.7023 152 -37.5167 153 -37.4850 154 -37.7851 155 -37.6191
156 -38.4240 157 -38.2242 158 -37.2893 159 -37.4276 160 -36.9582
161 -37.2987 162 -37.3401 163 -37.4046 164 -37.5919 165 -37.4212
166 -38.2622 167 -38.0927 168 -37.2143 169 -37.7150 170 -37.3866
171 -37.4347 172 -37.5732 173 -37.7213 174 -37.9916 175 -37.8518
176 -38.1347 177 -38.2225 178 -37.2054 179 -37.6550 180 -37.3131
181 -37.1865 182 -37.8703 183 -38.0877 184 -38.1669 185 -37.7175
186 -38.2763 187 -38.3172 188 -37.6592 189 -37.6960 190 -37.5548
191 -37.7703 192 -36.8588 193 -37.0659 194 -37.3189 195 -37.5965
196 -39.8248 197 -36.7952
E-fermi : -0.3880 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6761 2.00000
3 -22.6686 2.00000
4 -22.6445 2.00000
5 -22.6319 2.00000
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7 -22.5575 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
10.141 13.485 -0.001 -0.002 -0.003 0.003 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.004 0.004 0.009 0.014
-0.001 -0.001 -4.302 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.394
0.003 0.004 8.419 -0.008 0.004 -18.607 0.012 -0.003
0.007 0.009 -0.008 8.398 -0.004 0.012 -18.577 0.010
0.011 0.014 0.004 -0.004 8.394 -0.003 0.010 -18.567
total augmentation occupancy for first ion, spin component: 1
9.039 -4.305 -0.397 -0.043 -0.297 -0.096 -0.005 -0.067
-4.305 2.202 0.253 0.060 0.231 0.062 0.004 0.044
-0.397 0.253 1.870 -0.199 0.240 0.201 -0.039 0.034
-0.043 0.060 -0.199 1.398 0.214 -0.039 0.119 0.028
-0.297 0.231 0.240 0.214 1.529 0.033 0.028 0.131
-0.096 0.062 0.201 -0.039 0.033 0.026 -0.006 0.005
-0.005 0.004 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.067 0.044 0.034 0.028 0.131 0.005 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 -3814.18952 71.98358 -2998.43738 -249.39152 2255.26413 1103.29811
Hartree 5994.99412 9646.66894 6498.12612 -314.31022 1151.02265 203.80831
E(xc) -2772.39584 -2774.29646 -2772.05809 0.74704 5.78822 4.83393
Local -10816.80382-18446.71121-12191.45422 576.37648 -3336.25055 -1229.97476
n-local -1259.71130 -1258.39992 -1257.81897 -7.94006 -0.18312 -5.42120
augment 137.04210 139.27541 140.76820 -0.19892 2.33889 0.28019
Kinetic 11609.38353 11703.84507 11662.38880 -7.10020 -79.26477 -72.05960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3816389 -17.3355067 -18.1864565 -1.8173878 -1.2845637 4.7649829
in kB -14.0145773 -11.3625433 -11.9202976 -1.1912053 -0.8419662 3.1232040
external PRESSURE = -12.4324727 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.838E+01 0.517E+01 0.600E+02 0.874E-12 -.764E-12 -.224E-12 -.840E+01 -.525E+01 -.600E+02 0.368E-02 0.928E-02 0.407E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58608 5.96307 11.86563 -0.233359 -0.620392 0.130804
0.28061 6.68779 12.46558 -0.158162 0.035792 -0.163643
0.36362 7.96155 11.88667 0.221683 0.216414 0.102001
12.75553 8.05027 10.85625 0.024428 -0.241964 0.176364
1.28976 8.90619 12.32772 -0.239930 -0.171495 -0.169971
2.09810 8.48456 13.37184 0.151476 0.001619 0.151772
2.02917 7.20201 0.46115 -0.203389 -0.229279 -0.122667
1.11728 6.24877 0.00948 0.277387 0.103994 0.219980
2.88023 7.16395 1.67765 -0.059179 0.198522 -0.196886
2.99185 9.30812 0.74519 0.157683 0.521368 -0.040365
3.63480 9.05446 3.10933 0.250197 0.282011 0.077564
4.57115 10.08355 3.25264 -0.218797 -0.279636 -0.098052
4.65065 10.79127 4.44879 0.157689 0.215761 0.084399
3.79932 10.46157 5.49856 -0.239394 -0.259448 -0.052875
2.86823 9.41707 5.36365 0.201523 0.250292 0.081989
2.79115 8.72085 4.17554 -0.162662 -0.212164 -0.101660
4.43163 12.26278 7.01814 0.296265 -0.407642 -0.177948
5.82267 12.35459 7.04575 -0.124513 0.450198 0.216805
6.43456 0.02183 7.62337 0.125872 -0.525646 -0.273587
5.62582 1.02133 8.14407 -0.257447 0.399006 0.197909
4.23081 0.93639 8.07254 0.093123 -0.469954 -0.247315
3.62668 13.27659 7.49856 -0.202268 0.559346 0.273503
7.17779 2.04088 9.84235 -0.443774 0.817916 -0.232959
7.28694 3.41513 10.41181 0.342988 -0.073872 0.304144
6.33016 4.22772 9.80764 -0.205947 0.064046 -0.181072
5.64318 3.43369 8.76371 0.369425 -0.150921 0.324042
6.11624 5.55732 10.15685 0.298857 -0.022393 0.262430
6.99450 6.03766 11.12739 -0.334438 0.080713 -0.252649
7.97172 5.23303 11.70750 0.198776 -0.093558 0.150321
8.15106 3.88907 11.40041 -0.305005 0.035034 -0.256593
8.82684 6.08358 12.56473 -0.411256 0.149433 -0.295870
7.17774 7.43604 11.61084 0.578182 -0.873525 0.169409
9.24075 8.54101 12.55580 -0.154072 -0.129913 -0.049878
10.24131 8.47520 0.05584 0.316540 0.300480 0.043697
11.23634 9.45183 0.08488 -0.285159 -0.291459 -0.015409
11.19812 10.50183 12.64638 0.206635 0.170502 0.020454
10.16637 10.61340 11.72119 -0.330494 -0.285697 -0.063491
9.18049 9.62441 11.66784 0.319067 0.274724 0.052784
12.54945 11.94276 0.42590 0.183725 -0.018994 -0.111006
0.42056 12.10418 0.79915 -0.103990 0.055281 0.147105
0.73609 12.50134 2.10587 0.115011 -0.045902 -0.131394
13.17740 12.76794 2.99533 -0.119900 0.021359 0.059349
11.84200 12.74674 2.56787 0.078505 -0.062218 -0.158735
11.52567 12.31837 1.29236 -0.124656 0.078203 0.182979
12.52735 12.29040 5.29205 -0.465436 -0.774693 -0.242653
12.57483 12.99854 6.57126 0.241217 0.188818 -0.078934
0.19501 0.48479 6.50468 -0.211799 -0.173497 0.022187
0.67132 0.53238 5.08359 0.649388 0.561167 -0.447165
0.60996 1.17177 7.64000 0.206739 0.145806 -0.009341
13.31725 0.93613 8.79015 -0.245515 -0.177227 0.016235
12.14894 0.16949 8.76549 0.272509 0.171877 -0.000478
11.75485 12.86074 7.67515 -0.212256 -0.138017 0.063175
11.46050 0.27900 10.05837 -0.651962 -0.259683 0.213812
0.04483 1.49340 10.20396 0.052848 0.011849 0.005572
11.91916 1.44385 12.21709 0.137610 0.045211 0.087360
10.57153 1.46100 12.61694 -0.119036 -0.078734 -0.164076
10.20476 1.90437 0.41288 0.081505 0.081125 0.178418
11.17875 2.36811 1.30340 -0.188800 -0.032085 -0.067045
12.52127 2.33187 0.92653 0.108525 0.068162 0.166175
12.89569 1.86275 13.14362 -0.056342 -0.063998 -0.151819
9.77963 3.36099 3.06056 -0.069016 0.031686 0.280811
8.82952 4.00771 2.26461 0.078162 -0.027991 -0.284229
7.76372 4.69008 2.85119 -0.085893 0.050988 0.276147
7.63339 4.73312 4.24223 -0.011976 -0.002768 -0.249447
8.57833 4.07038 5.03611 -0.080401 0.058902 0.253777
9.63733 3.38477 4.46156 0.137499 -0.074824 -0.270081
5.39806 5.36816 5.40851 -0.589796 -0.892605 -0.278873
5.11459 6.50323 6.35457 0.390450 0.142278 -0.109595
6.22980 7.35908 6.34406 -0.274414 -0.166121 0.036258
7.16701 6.86542 5.31764 0.736346 0.347842 -0.324467
6.36902 8.43658 7.21387 0.333812 0.142675 -0.091181
5.30516 8.64903 8.07231 -0.384833 -0.160586 0.075311
4.14532 7.86222 8.03267 0.268877 0.167778 -0.020108
4.02803 6.76092 7.18332 -0.368501 -0.133965 0.088205
3.14803 8.49159 8.94100 -0.616253 -0.202255 0.106272
5.09872 9.74293 9.04524 0.637989 0.772097 0.328866
3.03403 10.77976 10.01395 0.149053 0.324412 0.199641
1.67107 10.94332 9.74646 -0.001448 -0.491006 -0.225784
0.99993 12.10308 10.09408 -0.015899 0.569493 0.205599
1.70270 13.19276 10.63840 -0.181098 -0.366709 -0.187553
3.03086 12.98610 11.02327 0.033601 0.417592 0.178440
3.69121 11.79617 10.74348 -0.024699 -0.441653 -0.223039
1.48266 3.64432 10.05543 0.064649 0.016311 0.120118
0.08267 3.06819 10.20758 0.118606 -0.022044 0.019080
12.55867 3.55978 9.22158 -0.031309 0.149209 -0.241475
12.95356 4.27767 8.13874 0.044703 -0.141221 0.222672
0.89657 4.53001 7.86507 -0.299910 0.094595 -0.222840
1.84740 4.18490 8.75514 0.290285 -0.040981 0.181454
11.06442 5.84367 7.92858 -0.070874 0.020511 0.094476
10.85357 6.97131 7.01383 0.122530 -0.176677 -0.046847
11.49970 6.68323 5.80129 -0.020570 0.060983 -0.006982
12.29217 5.43632 5.98756 -0.405160 0.364301 0.334918
11.37073 7.51308 4.68783 0.158613 -0.221986 -0.073362
10.61311 8.65564 4.90135 -0.171583 0.253251 0.055383
10.08836 8.99182 6.15310 0.047671 -0.116056 0.045542
10.16981 8.15118 7.25418 -0.111260 0.207463 0.021167
9.30851 10.24125 6.03109 0.229502 -0.250905 -0.349736
10.07635 9.64229 3.92309 0.006727 -0.018742 0.035551
8.58813 11.67317 4.14653 -0.081628 0.095710 -0.066486
7.79011 11.56679 2.99906 0.237876 -0.280047 0.154501
6.99796 12.63291 2.59185 -0.244024 0.282848 -0.152025
7.02727 0.35351 3.33720 0.188344 -0.205729 0.094174
7.87102 0.47228 4.45216 -0.270628 0.338405 -0.137052
8.62888 12.88859 4.84855 0.247394 -0.346198 0.136100
5.57570 1.71677 1.94424 0.258686 -0.173804 -0.053928
4.39110 2.44404 2.04806 -0.209546 0.133764 0.093561
3.74572 2.85890 0.88385 0.179880 -0.109380 -0.037222
4.27610 2.53694 13.09860 -0.301942 0.184945 0.022125
5.45526 1.80650 13.01853 0.271554 -0.168129 -0.041143
6.13088 1.39944 0.69926 -0.160803 0.089844 0.080814
12.04350 6.85117 10.95308 -0.037443 0.106317 -0.085351
3.37705 8.48342 1.83606 -0.027425 -0.029971 -0.033868
6.18202 2.13520 8.83303 -0.010968 -0.138188 -0.100991
8.38277 7.42001 12.36271 0.041129 0.100113 0.066213
13.35610 12.98143 4.39377 0.021953 0.047830 0.144583
12.28156 1.02274 10.90372 -0.056127 -0.066384 -0.049488
6.70741 5.61210 4.89674 -0.087044 0.120973 0.144209
3.74264 9.65903 9.48134 0.057019 -0.127080 -0.128689
12.03359 5.00861 7.33649 0.036793 -0.016120 0.015525
9.28451 10.55407 4.66583 -0.020776 0.017264 0.007899
3.75389 11.08370 6.71724 0.020030 0.100194 0.079149
12.15986 4.83338 12.11336 0.166902 0.459013 -0.108518
12.50972 8.95413 10.07481 -0.031618 0.143154 -0.118202
3.08237 6.23438 2.43849 0.031726 -0.181675 0.145968
3.29864 10.48861 0.60533 -0.109324 -0.443594 0.069978
12.22943 11.44825 12.64006 -0.038778 -0.022568 -0.000950
7.75746 1.03569 10.17919 0.365486 -0.649724 0.221124
4.79106 3.81016 7.97914 -0.280549 0.107727 -0.260796
9.74210 5.72269 13.27725 0.314742 -0.107102 0.245534
6.47036 8.39547 11.40320 -0.498662 0.687190 -0.148817
10.92533 2.74452 2.61664 0.070311 -0.028167 -0.083643
11.91429 11.24640 5.04807 0.374171 0.629888 0.165237
1.50718 1.27565 4.57401 -0.531487 -0.474639 0.346514
10.30855 13.28437 10.31223 0.540807 0.236116 -0.141979
2.24654 3.71430 11.02776 -0.083523 -0.003331 -0.158251
1.23281 1.00772 10.84051 0.011447 0.073852 0.028129
4.69223 4.40891 5.11608 0.497433 0.705136 0.218262
8.17038 7.42791 4.87121 -0.600499 -0.309687 0.260170
2.00117 8.09099 9.15389 0.461329 0.145085 -0.094181
5.91968 10.59042 9.39164 -0.568043 -0.586297 -0.241455
6.20007 1.42178 3.14808 -0.111228 0.107201 -0.072609
10.50932 5.63780 9.00832 0.050867 -0.004103 -0.082424
13.03971 4.87676 5.21663 0.326819 -0.252674 -0.347118
8.75473 10.85700 6.93059 -0.184067 0.197221 0.310068
10.21774 9.66058 2.71587 -0.001245 0.006637 -0.040679
1.32582 9.91128 11.91837 0.036122 0.065486 0.009567
1.02806 5.26330 0.46652 -0.037068 -0.017990 -0.024092
5.20410 10.35003 2.41091 0.040060 0.035445 -0.017789
5.35881 11.61443 4.54460 -0.025132 -0.035253 -0.003969
2.19258 9.20380 6.19042 -0.044265 -0.029375 0.021876
2.04980 7.92780 4.05864 0.031482 0.045088 0.009063
6.46527 11.55283 6.70227 0.063955 -0.101646 -0.042230
7.51933 0.07078 7.70731 -0.016494 0.051561 0.029812
3.60693 1.71442 8.49538 -0.056596 0.093371 0.055155
2.54649 13.14148 7.49439 0.059139 -0.040733 -0.022899
5.35688 6.17732 9.69042 -0.073489 0.035678 -0.059480
8.92707 3.27993 11.85667 0.073218 -0.031301 0.056641
10.26875 7.66818 0.77690 -0.027393 -0.049215 0.027504
12.00914 9.40217 0.84725 0.061465 0.028544 0.031528
10.11666 11.46010 11.04233 0.037674 0.058042 -0.024295
8.38036 9.71857 10.93859 -0.064005 -0.022393 -0.051170
1.21611 11.84386 0.10375 0.041107 -0.012662 -0.027484
1.77926 12.53184 2.42322 -0.014393 0.003282 0.017623
11.04529 13.03941 3.24835 -0.035274 0.013166 0.035603
10.48454 12.25139 0.97673 0.037620 -0.003159 -0.008487
1.47511 1.83505 7.60847 -0.030424 -0.030640 0.001439
10.89037 12.19269 7.70733 0.033665 0.025109 -0.007202
9.80359 1.08974 11.93756 0.041584 0.015137 0.036009
9.15761 1.86850 0.71142 -0.008254 -0.008118 -0.022298
13.28114 2.64951 1.64490 -0.028388 -0.015614 -0.032783
0.48243 1.85592 12.88638 0.003826 0.005577 0.018939
8.96115 4.04509 1.18299 -0.020532 -0.002117 0.105670
7.04540 5.22632 2.22981 0.006526 -0.004484 -0.026506
8.48809 4.11829 6.12659 0.005680 -0.004852 -0.080149
10.38840 2.87767 5.07074 -0.034555 0.024078 0.008167
7.24685 9.08771 7.22081 -0.086842 -0.048661 0.012830
3.12891 6.14307 7.16711 0.085040 0.048137 -0.011908
1.09645 10.13787 9.28650 0.053802 0.094448 0.051058
13.40042 12.10076 9.93616 0.016462 -0.053577 -0.020584
3.59313 0.32135 11.54176 -0.042387 -0.095245 -0.055251
4.73090 11.67085 11.03349 0.001767 0.040912 0.018085
13.22141 3.33321 11.21601 -0.011579 0.014692 0.042134
11.50075 3.39765 9.42280 -0.005102 -0.016858 0.028174
1.16696 5.00776 6.92249 0.025185 -0.010034 0.011236
2.90297 4.39784 8.57861 -0.061791 -0.012666 -0.010968
11.80898 7.25940 3.71888 -0.054381 0.044892 0.061699
9.71654 8.40046 8.21665 0.039383 -0.044046 -0.052907
7.77428 10.62547 2.44673 -0.027518 0.058807 0.003585
6.34017 12.52215 1.72761 0.059127 -0.022305 0.059057
7.85185 1.41176 5.00535 0.024783 -0.070559 -0.014938
9.26236 12.97863 5.73180 -0.053416 0.024641 -0.053891
3.99883 2.69346 3.03753 0.044940 -0.024026 -0.049892
2.82692 3.44028 0.96011 -0.017557 0.020800 0.010257
5.87716 1.52700 12.05063 -0.044496 0.027772 0.043467
7.06582 0.84829 0.62338 0.024873 -0.016456 -0.012722
11.25857 6.60326 10.34106 0.016181 -0.038200 0.031423
3.75407 2.86650 12.19916 0.050719 -0.039607 0.051026
-----------------------------------------------------------------------------------
total drift: -0.014762 -0.065215 0.040150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3823454132 eV
energy without entropy= -1428.4335183022 energy(sigma->0) = -1428.39940304
d Force =-0.8865524E-01[-0.241E+00, 0.637E-01] d Energy =-0.8917692E-01 0.522E-03
d Force = 0.1492702E+02[ 0.141E+02, 0.157E+02] d Ewald = 0.1492609E+02 0.929E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.089177 1 .order 0.088655 -0.063702 0.241012
(g-gl).g = 0.637E-01 g.g = 0.637E-01 gl.gl = 0.000E+00
g(Force) = 0.637E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.20737 (harmonic = 0.20905) maximal distance =0.00159028
next E = -1428.478122 (d E = -0.00660)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.8056609E-01 (-0.7448646E+00)
number of electron 692.0000048 magnetization
augmentation part 29.5117966 magnetization
free energy = -0.142846291686E+04 energy without entropy= -0.142851208072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1940951E-01 (-0.2712878E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5110270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
0.9679
free energy = -0.142848232637E+04 energy without entropy= -0.142853112694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.3349724E-02 (-0.1049996E-02)
number of electron 692.0000048 magnetization
augmentation part 29.5114716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
1.1276 1.5423
free energy = -0.142847897665E+04 energy without entropy= -0.142852832712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.7945413E-03 (-0.4527552E-03)
number of electron 692.0000048 magnetization
augmentation part 29.5117799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.0379 1.0185 0.7793
free energy = -0.142847818211E+04 energy without entropy= -0.142852691211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5982026E-04 (-0.9614721E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5115099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.4018 1.1023 1.1023 0.6476
free energy = -0.142847812229E+04 energy without entropy= -0.142852728793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6128364E-05 (-0.2589961E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5109666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.2607 1.2376 1.2376 0.7607 0.6705
free energy = -0.142847812842E+04 energy without entropy= -0.142852711597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1340805E-04 (-0.4591418E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5110973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.4494 1.4406 1.4406 0.8981 0.8981 0.6317
free energy = -0.142847811501E+04 energy without entropy= -0.142852704482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2585577E-05 (-0.1535937E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5110973 magnetization
free energy = -0.142847811242E+04 energy without entropy= -0.142852696765E+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 -55.2132 3 -55.2320 4 -57.1513 5 -55.0748
6 -55.2793 7 -55.2945 8 -55.1799 9 -57.2172 10 -57.2373
11 -55.3186 12 -54.4010 13 -54.2819 14 -55.8334 15 -54.3376
16 -54.4533 17 -55.6547 18 -54.2368 19 -54.3343 20 -55.3761
21 -54.3890 22 -54.2260 23 -57.4029 24 -55.5124 25 -55.5105
26 -57.4478 27 -55.4160 28 -55.5202 29 -55.4851 30 -55.3348
31 -57.3854 32 -57.4349 33 -55.3028 34 -54.1054 35 -54.0615
36 -55.4213 37 -53.8653 38 -54.1280 39 -55.5706 40 -54.1356
41 -54.3036 42 -55.2550 43 -54.2653 44 -54.1235 45 -57.2928
46 -55.3196 47 -55.3997 48 -57.2820 49 -55.2643 50 -55.4718
51 -55.2413 52 -55.1859 53 -56.9269 54 -57.4889 55 -55.3590
56 -54.1913 57 -54.2777 58 -55.6832 59 -54.1628 60 -54.2604
61 -55.9739 62 -54.3796 63 -54.5589 64 -55.4067 65 -54.6648
66 -54.5080 67 -57.2033 68 -55.3837 69 -55.3842 70 -57.2698
71 -55.2221 72 -55.3300 73 -55.3751 74 -55.3025 75 -57.3144
76 -57.1669 77 -55.3120 78 -54.1665 79 -54.2202 80 -55.7486
81 -54.1319 82 -54.1878 83 -56.4318 84 -55.0176 85 -55.0152
86 -56.0313 87 -55.1705 88 -54.6081 89 -57.8578 90 -55.5867
91 -55.5939 92 -57.7076 93 -55.4004 94 -55.4309 95 -55.4099
96 -55.3897 97 -57.3376 98 -57.2832 99 -55.4417 100 -54.5342
101 -54.4237 102 -55.8513 103 -54.3048 104 -54.5120 105 -55.4571
106 -53.7849 107 -53.8481 108 -53.6501 109 -53.9774 110 -54.0433
111 -70.2571 112 -70.5944 113 -70.8789 114 -70.8481 115 -70.6881
116 -70.5585 117 -70.5941 118 -70.6965 119 -71.1701 120 -70.7787
121 -77.2361 122 -75.8207 123 -75.7965 124 -75.9209 125 -75.9768
126 -76.8591 127 -76.0853 128 -76.1784 129 -76.1383 130 -76.1497
131 -77.2837 132 -76.0657 133 -75.9076 134 -75.5029 135 -75.7381
136 -77.1765 137 -75.8213 138 -75.9941 139 -75.9917 140 -75.8633
141 -77.1112 142 -76.6785 143 -76.4307 144 -76.0517 145 -75.9713
146 -37.9447 147 -38.0934 148 -37.6010 149 -37.6090 150 -37.7332
151 -37.7459 152 -37.4618 153 -37.4844 154 -37.7297 155 -37.6304
156 -38.3876 157 -38.1930 158 -37.2747 159 -37.4082 160 -36.9475
161 -37.2733 162 -37.3271 163 -37.4120 164 -37.5679 165 -37.4315
166 -38.2804 167 -38.1087 168 -37.2344 169 -37.7063 170 -37.3969
171 -37.4234 172 -37.5991 173 -37.7031 174 -38.0124 175 -37.8465
176 -38.1650 177 -38.2557 178 -37.2564 179 -37.6673 180 -37.3604
181 -37.1937 182 -37.8568 183 -38.0981 184 -38.1697 185 -37.7320
186 -38.3061 187 -38.3426 188 -37.6835 189 -37.7258 190 -37.5794
191 -37.7971 192 -36.8637 193 -37.0254 194 -37.3205 195 -37.5597
196 -39.8434 197 -36.7995
E-fermi : -0.3787 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9639 2.00000
2 -22.6484 2.00000
3 -22.6398 2.00000
4 -22.6016 2.00000
5 -22.5872 2.00000
6 -22.5595 2.00000
7 -22.5190 2.00000
8 -22.5120 2.00000
9 -22.4478 2.00000
10 -22.4268 2.00000
11 -22.3825 2.00000
12 -22.3748 2.00000
13 -22.3369 2.00000
14 -22.3002 2.00000
15 -22.2076 2.00000
16 -22.0866 2.00000
17 -22.0775 2.00000
18 -21.9613 2.00000
19 -21.8998 2.00000
20 -21.8683 2.00000
21 -21.8579 2.00000
22 -21.8306 2.00000
23 -21.7762 2.00000
24 -21.7191 2.00000
25 -21.4721 2.00000
26 -20.2433 2.00000
27 -19.9297 2.00000
28 -19.8750 2.00000
29 -19.8428 2.00000
30 -19.7644 2.00000
31 -19.7285 2.00000
32 -19.7156 2.00000
33 -19.6783 2.00000
34 -19.6364 2.00000
35 -19.3742 2.00000
36 -18.1272 2.00000
37 -18.0753 2.00000
38 -17.9721 2.00000
39 -17.9249 2.00000
40 -17.7401 2.00000
41 -17.2589 2.00000
42 -17.1092 2.00000
43 -17.0932 2.00000
44 -16.9530 2.00000
45 -16.8896 2.00000
46 -16.8315 2.00000
47 -16.7522 2.00000
48 -16.6732 2.00000
49 -16.5756 2.00000
50 -16.3720 2.00000
51 -15.9948 2.00000
52 -15.9341 2.00000
53 -15.8480 2.00000
54 -15.7419 2.00000
55 -15.6062 2.00000
56 -15.3468 2.00000
57 -15.2391 2.00000
58 -15.2360 2.00000
59 -15.0493 2.00000
60 -14.9938 2.00000
61 -14.9739 2.00000
62 -14.7620 2.00000
63 -14.7267 2.00000
64 -14.7008 2.00000
65 -14.4106 2.00000
66 -14.3069 2.00000
67 -14.2644 2.00000
68 -14.1971 2.00000
69 -14.1742 2.00000
70 -14.1564 2.00000
71 -14.0651 2.00000
72 -14.0129 2.00000
73 -13.9728 2.00000
74 -13.9460 2.00000
75 -13.9177 2.00000
76 -13.8611 2.00000
77 -13.6927 2.00000
78 -13.6232 2.00000
79 -13.4691 2.00000
80 -13.3668 2.00000
81 -13.0242 2.00000
82 -12.9004 2.00000
83 -12.8520 2.00000
84 -12.7790 2.00000
85 -12.6475 2.00000
86 -12.5524 2.00000
87 -12.5220 2.00000
88 -12.4847 2.00000
89 -12.4290 2.00000
90 -12.2631 2.00000
91 -12.1537 2.00000
92 -11.9768 2.00000
93 -11.9584 2.00000
94 -11.7286 2.00000
95 -11.6761 2.00000
96 -11.6032 2.00000
97 -11.4383 2.00000
98 -11.4249 2.00000
99 -11.2964 2.00000
100 -11.1897 2.00000
101 -11.1526 2.00000
102 -11.0532 2.00000
103 -11.0204 2.00000
104 -10.9770 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 -3807.42081 76.53201 -2998.05633 -193.54301 2265.39047 1108.87470
Hartree 5997.98244 9647.45899 6505.34028 -309.18754 1155.37530 202.40536
E(xc) -2772.63960 -2774.53585 -2772.32857 0.88829 5.80064 4.85990
Local -10825.14650-18450.69005-12200.48814 528.49137 -3349.15717 -1232.52882
n-local -1260.31571 -1258.94527 -1257.93439 -8.84212 -0.20386 -5.29435
augment 137.07253 139.32179 140.81478 -0.31876 2.30338 0.27524
Kinetic 11610.87835 11704.94216 11663.79547 -9.45406 -79.71773 -73.52386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2902255 -15.6171351 -18.5578303 8.0341613 -0.2089579 5.0681753
in kB -12.6437621 -10.2362381 -12.1637143 5.2659843 -0.1369613 3.3219312
external PRESSURE = -11.6812382 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.752E+02 -.220E+01 0.957E+01 -.808E+02 0.183E+01 -.112E+02 0.560E+01 0.368E+00 0.166E+01 0.917E-04 -.595E-03 0.203E-03
-.521E+02 -.367E+02 0.301E+02 0.569E+02 0.404E+02 -.304E+02 -.471E+01 -.364E+01 0.262E+00 0.737E-03 -.111E-03 -.218E-03
0.482E+02 0.327E+02 -.627E+01 -.530E+02 -.364E+02 0.650E+01 0.470E+01 0.363E+01 -.229E+00 -.167E-03 -.374E-03 -.232E-03
0.656E+02 0.177E+02 0.127E+02 -.698E+02 -.198E+02 -.165E+02 0.418E+01 0.216E+01 0.377E+01 -.194E-03 0.199E-03 -.499E-03
0.653E+02 0.123E+02 -.861E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.220E+00 -.157E+01 -.346E-04 0.862E-04 -.201E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.338E+02 0.534E+02 -.404E+01 -.167E+01 -.385E+01 0.247E-03 0.173E-03 0.104E-03
-.709E+02 -.829E+01 -.315E+02 0.767E+02 0.804E+01 0.302E+02 -.576E+01 0.247E+00 0.135E+01 0.353E-04 0.304E-04 -.291E-03
0.113E+02 -.707E+01 0.421E+02 -.105E+02 0.738E+01 -.480E+02 -.760E+00 -.305E+00 0.587E+01 0.813E-04 0.614E-03 -.288E-03
0.483E+02 -.339E+02 0.470E+02 -.520E+02 0.367E+02 -.502E+02 0.383E+01 -.283E+01 0.329E+01 -.842E-04 0.808E-03 0.186E-03
-.158E+01 0.145E+02 -.592E+02 0.111E+01 -.143E+02 0.649E+02 0.466E+00 -.232E+00 -.568E+01 -.250E-03 0.198E-03 0.594E-03
-.373E+02 0.288E+02 -.381E+02 0.412E+02 -.314E+02 0.413E+02 -.397E+01 0.267E+01 -.317E+01 -.198E-03 0.134E-03 0.529E-03
-.402E+02 -.251E+02 -.976E+01 0.450E+02 0.288E+02 0.986E+01 -.475E+01 -.361E+01 -.895E-01 -.236E-03 0.210E-03 -.387E-03
0.554E+02 0.320E+02 0.183E+02 -.604E+02 -.354E+02 -.185E+02 0.488E+01 0.339E+01 0.102E+00 -.594E-04 0.319E-03 -.278E-03
0.412E+02 0.309E+02 0.388E+02 -.444E+02 -.354E+02 -.413E+02 0.322E+01 0.446E+01 0.245E+01 0.415E-03 -.184E-03 -.431E-03
0.477E+02 0.294E+02 0.113E+02 -.536E+02 -.295E+02 -.122E+02 0.589E+01 0.103E-01 0.825E+00 0.514E-03 -.231E-03 -.160E-03
-.453E+02 -.330E+02 -.476E+02 0.482E+02 0.373E+02 0.504E+02 -.281E+01 -.428E+01 -.280E+01 -.429E-05 -.614E-03 -.620E-03
-.679E+02 -.673E+01 -.522E+02 0.736E+02 0.607E+01 0.538E+02 -.575E+01 0.688E+00 -.154E+01 -.204E-03 -.288E-03 -.273E-03
0.662E+01 -.261E+02 -.575E+02 -.833E+01 0.277E+02 0.627E+02 0.172E+01 -.166E+01 -.517E+01 -.211E-03 0.585E-03 -.361E-03
0.733E+02 0.116E+02 0.426E-01 -.791E+02 -.124E+02 0.110E+01 0.574E+01 0.789E+00 -.112E+01 -.342E-03 0.530E-03 0.364E-04
-.337E+02 -.269E+02 0.653E+02 0.352E+02 0.294E+02 -.705E+02 -.152E+01 -.249E+01 0.516E+01 0.196E-03 0.349E-03 -.128E-04
-.414E+02 -.185E+02 0.138E+02 0.472E+02 0.196E+02 -.148E+02 -.577E+01 -.110E+01 0.977E+00 0.267E-03 -.338E-04 -.247E-03
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.685E+02 -.234E+01 0.136E+01 0.523E+01 0.264E-03 0.642E-03 0.205E-03
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.520E+01 0.906E-04 -.304E-03 -.231E-03
0.227E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.281E-01 0.504E+01 0.299E+01 -.602E-03 -.556E-03 0.323E-03
0.379E+02 0.213E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.353E+01 0.610E+00 0.463E+01 -.569E-03 -.119E-02 0.456E-03
0.364E-01 -.461E+02 -.371E+02 -.150E+00 0.512E+02 0.401E+02 0.131E+00 -.506E+01 -.294E+01 -.479E-03 -.264E-03 0.761E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.514E+02 -.334E+01 -.479E+00 -.477E+01 -.419E-03 -.360E-03 0.204E-03
0.379E+02 -.160E+02 -.444E+02 -.399E+02 0.173E+02 0.497E+02 0.210E+01 -.136E+01 -.533E+01 -.343E-03 -.169E-04 0.110E-02
0.438E+02 -.294E+02 -.179E+02 -.486E+02 0.324E+02 0.183E+02 0.482E+01 -.308E+01 -.424E+00 -.337E-03 0.524E-03 0.176E-03
-.144E+02 0.260E+02 0.247E+02 0.166E+02 -.275E+02 -.297E+02 -.222E+01 0.151E+01 0.505E+01 0.221E-03 -.132E-03 -.897E-03
-.396E+02 0.358E+02 0.208E+02 0.445E+02 -.387E+02 -.212E+02 -.492E+01 0.292E+01 0.465E+00 0.182E-03 -.695E-03 -.104E-03
0.563E+02 0.239E+01 0.317E+02 -.619E+02 -.424E+01 -.360E+02 0.560E+01 0.182E+01 0.433E+01 -.590E-04 -.179E-03 -.101E-03
0.940E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.483E+01 -.959E-04 0.304E-03 -.848E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.435E+01 0.603E+02 -.988E-12 0.934E-12 -.178E-11 -.834E+01 -.440E+01 -.602E+02 -.995E-03 -.824E-02 -.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58594 5.96081 11.86687 -0.047451 -0.085143 0.001815
0.28023 6.68835 12.46514 -0.024484 -0.004563 -0.024422
0.36438 7.96248 11.88696 0.030798 0.026640 0.015393
12.75470 8.04853 10.85651 0.021305 -0.013970 0.030808
1.28625 8.90373 12.32545 0.021630 0.014884 0.011150
2.09807 8.48443 13.37271 0.031992 0.003309 0.012816
2.02781 7.20080 0.46098 -0.015098 -0.023701 -0.022261
1.12101 6.25055 0.01241 -0.019227 -0.014093 -0.015287
2.87984 7.16496 1.67696 -0.004196 0.019633 -0.026281
2.99168 9.31015 0.74412 0.037179 0.068961 0.012986
3.63666 9.05656 3.10987 0.014229 0.015489 0.004957
4.56857 10.08034 3.25170 0.008179 0.008454 0.000144
4.65052 10.79117 4.44910 0.035766 0.047082 0.010691
3.79752 10.45910 5.49804 -0.013309 -0.003969 -0.000045
2.87063 9.41982 5.36410 -0.007136 -0.004697 0.007287
2.79130 8.72067 4.17497 -0.037129 -0.040943 -0.008606
4.43411 12.25967 7.01684 0.008284 -0.018455 -0.009332
5.82261 12.35687 7.04699 -0.023654 0.045662 0.019692
6.43515 0.01655 7.62065 0.010969 0.001406 -0.000172
5.62340 1.02405 8.14581 -0.001690 0.025143 0.004505
4.23033 0.93377 8.07118 0.027901 -0.043698 -0.023574
3.62517 13.28183 7.50137 -0.008126 0.005193 -0.001658
7.17667 2.04350 9.84183 -0.064931 0.109819 -0.035232
7.28982 3.41354 10.41372 0.011071 0.018595 0.024070
6.32807 4.22876 9.80619 0.001273 -0.008796 -0.006691
5.64398 3.43438 8.76499 0.058798 -0.044311 0.039679
6.11815 5.55919 10.15924 0.022925 -0.042524 0.005597
6.99218 6.03966 11.12583 -0.020701 -0.025220 -0.018885
7.97393 5.23201 11.70857 -0.004993 0.002438 0.008864
8.14938 3.88772 11.39828 -0.029084 0.034341 -0.009734
8.82590 6.08331 12.56323 -0.063479 0.035757 -0.028990
7.17985 7.43304 11.61072 0.072138 -0.111997 0.036870
9.24016 8.54032 12.55498 -0.019458 -0.012729 0.006816
10.24420 8.47737 0.05626 0.006573 0.018353 -0.000164
11.23379 9.44878 0.08506 -0.007916 0.001228 -0.006795
11.19895 10.50268 12.64695 0.026137 0.018394 -0.007897
10.16298 10.61108 11.72060 -0.000122 -0.012841 -0.000948
9.18319 9.62712 11.66810 0.011373 0.001279 0.006135
12.55059 11.94172 0.42486 0.014046 0.017601 -0.001385
0.41958 12.10424 0.79944 -0.000219 0.010140 0.024585
0.73670 12.50096 2.10420 0.011158 -0.001586 0.007229
13.17648 12.76822 2.99596 -0.005605 -0.001368 -0.001223
11.84203 12.74636 2.56686 0.015321 -0.004899 -0.011869
11.52442 12.31894 1.29393 0.000569 0.004749 0.004723
12.52679 12.28753 5.29090 -0.089065 -0.108347 -0.028833
12.57741 13.00042 6.57093 -0.002398 0.001167 -0.009482
0.19255 0.48261 6.50537 0.006137 0.008174 -0.009797
0.67305 0.53365 5.08100 0.103722 0.095163 -0.042486
0.60947 1.17187 7.63962 0.053311 0.028363 0.006126
13.31423 0.93411 8.78945 0.011202 0.004431 0.017712
12.15154 0.17135 8.76514 0.003263 -0.002342 0.006716
11.75483 12.86099 7.67589 -0.043916 -0.034570 -0.002591
11.45850 0.27862 10.05986 -0.097526 -0.047864 0.014643
0.04381 1.49316 10.20334 0.030049 0.008246 0.013599
11.92041 1.44428 12.21773 0.002328 0.000912 0.006745
10.57133 1.46067 12.61620 -0.020256 -0.009872 -0.019079
10.20565 1.90516 0.41483 -0.000583 0.000821 -0.002715
11.17712 2.36752 1.30282 -0.005172 0.005078 -0.001845
12.52146 2.33200 0.92707 0.018100 0.011754 0.023661
12.89513 1.86215 13.14205 -0.000592 -0.000911 0.000374
9.77974 3.36057 3.06300 -0.016205 0.015101 0.008246
8.83023 4.00728 2.26188 0.001896 0.002820 -0.002537
7.76202 4.69088 2.85270 0.017287 -0.005868 0.026508
7.63235 4.73332 4.24027 0.019593 -0.005111 -0.011746
8.57794 4.07027 5.03831 -0.008273 0.014587 0.006780
9.63987 3.38301 4.45990 -0.024242 0.021703 -0.021815
5.39665 5.36533 5.40651 -0.098075 -0.133494 -0.019277
5.11788 6.50556 6.35433 0.013095 -0.017420 -0.017064
6.22709 7.35735 6.34444 -0.002112 0.000333 -0.000014
7.16954 6.86598 5.31572 0.106186 0.062954 -0.030772
6.37075 8.43615 7.21264 0.033833 0.038855 0.006694
5.30230 8.64696 8.07217 -0.022645 0.008920 0.018280
4.14860 7.86387 8.03298 -0.010721 0.002200 -0.010053
4.02634 6.76148 7.18489 -0.041490 -0.039791 -0.014622
3.14634 8.49161 8.94215 -0.095922 -0.044190 -0.002135
5.10086 9.74552 9.04720 0.095086 0.112723 0.029380
3.03551 10.78180 10.01645 0.001389 0.026016 -0.010167
1.67154 10.94055 9.74580 -0.012550 -0.042559 -0.033077
0.99950 12.10907 10.09653 0.007384 -0.008602 -0.008393
1.70075 13.18965 10.63757 0.001141 -0.012148 -0.022444
3.03074 12.98834 11.02425 0.011425 0.039862 0.016960
3.69134 11.79161 10.74169 -0.009016 0.003773 -0.010266
1.48268 3.64296 10.05624 0.013236 0.031109 0.008169
0.08419 3.06780 10.20738 -0.006914 0.003645 0.008180
12.55849 3.56217 9.21941 -0.002692 -0.018675 -0.006135
12.95502 4.27589 8.14018 -0.021825 0.008032 0.016500
0.89387 4.53009 7.86425 -0.006007 0.017285 -0.028288
1.84898 4.18420 8.75722 0.026343 0.006351 -0.005448
11.06326 5.84396 7.92898 0.008866 -0.001483 0.011533
10.85324 6.97038 7.01364 0.031959 -0.017148 -0.005539
11.49953 6.68289 5.80149 -0.000738 0.019331 -0.005582
12.29086 5.43677 5.98916 -0.055201 0.064829 0.034242
11.37290 7.50970 4.68702 -0.013214 0.025427 0.001801
10.61238 8.65701 4.90177 -0.020124 0.023077 0.002952
10.08845 8.99114 6.15355 0.008081 -0.009201 -0.000139
10.16837 8.15404 7.25502 0.007632 -0.017712 -0.012945
9.30925 10.24110 6.02931 0.031574 -0.047791 -0.035513
10.07670 9.64206 3.92304 -0.005650 0.001086 0.008028
8.58747 11.67403 4.14618 -0.003296 0.002650 -0.006561
7.79250 11.56438 3.00046 -0.001189 -0.006461 0.002631
6.99584 12.63545 2.59048 -0.006059 0.005664 -0.002537
7.02866 0.35208 3.33810 0.010489 -0.012845 0.000753
7.86895 0.47500 4.45076 -0.010985 0.011125 0.000454
8.63108 12.88547 4.84944 0.003894 -0.006258 0.008729
5.57775 1.71594 1.94385 0.011051 -0.018368 -0.002719
4.38839 2.44571 2.04870 0.014000 -0.007707 0.006347
3.74545 2.85897 0.88340 0.042649 -0.023922 0.001120
4.27305 2.53887 13.09834 0.002025 -0.002749 0.010860
5.45799 1.80490 13.01795 -0.002365 -0.000885 0.002906
6.13128 1.39931 0.70012 -0.041577 0.021429 -0.000579
12.04411 6.85391 10.95157 -0.019327 -0.034475 0.014008
3.37685 8.48259 1.83588 -0.001173 0.010781 -0.002944
6.18124 2.13392 8.83306 0.013722 -0.002358 -0.021522
8.38359 7.42121 12.36186 -0.009040 -0.003805 0.031067
13.35629 12.98190 4.39456 0.000384 0.000473 0.013914
12.28040 1.02267 10.90333 0.012601 -0.012739 -0.002777
6.70623 5.61430 4.89657 0.006219 -0.020474 0.033885
3.74358 9.65781 9.48127 -0.008043 -0.000212 -0.024725
12.03413 5.00711 7.33605 -0.003078 0.027518 0.011975
9.28431 10.55434 4.66611 -0.000100 -0.002338 -0.003506
3.75566 11.08564 6.71799 -0.033402 -0.019872 0.001729
12.16270 4.83827 12.11313 -0.022353 -0.002705 -0.018279
12.50869 8.95520 10.07337 0.015311 0.006941 0.005826
3.08329 6.23301 2.43987 -0.012604 -0.008953 0.001211
3.29718 10.48422 0.60510 0.006750 -0.003640 0.019311
12.22714 11.44548 12.64029 0.038937 0.052186 -0.005226
7.76137 1.02961 10.18120 -0.008859 -0.002796 0.002115
4.78795 3.81252 7.97689 0.008192 -0.027585 -0.005523
9.74485 5.72013 13.27946 0.006104 0.031794 0.003873
6.46529 8.40166 11.40193 0.006508 0.007166 -0.003176
10.92820 2.74277 2.61590 -0.044866 0.030461 -0.001370
11.91831 11.25327 5.04930 -0.001987 -0.005243 0.010249
1.50126 1.27035 4.57653 0.006672 0.006740 0.022565
10.31505 13.28711 10.31144 -0.017821 -0.005657 -0.013874
2.24485 3.71423 11.02708 0.017443 0.000550 -0.018944
1.23133 1.00869 10.84061 0.034410 -0.006059 0.004280
4.69801 4.41550 5.11794 -0.010556 0.018010 0.008673
8.16484 7.42348 4.87307 -0.015230 0.024728 0.018051
2.00630 8.09374 9.15345 -0.006220 -0.025046 -0.011363
5.91422 10.58453 9.38921 -0.011939 -0.006795 -0.002519
6.19799 1.42459 3.14727 0.019798 -0.035800 0.001355
10.50941 5.63890 9.00779 0.009355 -0.023513 -0.006672
13.04330 4.87386 5.21394 -0.008416 0.009172 -0.014170
8.75251 10.85963 6.93309 0.008508 -0.014545 0.011655
10.21791 9.66036 2.71535 -0.003800 0.005956 0.002492
1.32514 9.91092 11.91785 0.021526 0.021042 0.012990
1.02876 5.26440 0.46652 -0.022288 -0.026493 -0.004964
5.20321 10.34932 2.41133 0.026766 0.021983 -0.012359
5.35632 11.61198 4.54442 0.046245 0.043352 0.002773
2.19352 9.20446 6.18995 -0.028620 -0.019869 0.014416
2.05257 7.93043 4.05890 -0.050770 -0.044934 -0.003629
6.46746 11.55063 6.70130 -0.032526 0.025149 0.011560
7.51907 0.06964 7.70643 0.002004 0.034339 0.024543
3.60488 1.71642 8.49629 0.031367 -0.022691 -0.007760
2.54752 13.14250 7.49483 -0.009299 -0.029371 -0.014060
5.35465 6.17924 9.68940 0.031257 -0.032960 0.008912
8.92909 3.27786 11.85749 -0.027022 0.036768 -0.005452
10.26954 7.66812 0.77747 -0.022130 -0.008853 -0.006260
12.00904 9.40137 0.84792 0.014498 0.022594 -0.007584
10.11568 11.46011 11.04194 0.028222 0.011868 0.003188
8.38019 9.71950 10.93828 -0.009535 -0.024053 -0.004006
1.21687 11.84361 0.10293 -0.007507 0.002697 0.011480
1.77897 12.53172 2.42281 0.002898 0.003111 0.012104
11.04407 13.03977 3.24934 0.018051 -0.004662 -0.013207
10.48467 12.25149 0.97727 0.005239 -0.002700 -0.012934
1.47199 1.83282 7.60853 0.058048 0.039942 -0.001053
10.89291 12.19466 7.70730 -0.045415 -0.035434 -0.000864
9.80520 1.09046 11.93864 -0.024600 -0.011629 -0.014673
9.15837 1.86879 0.71188 -0.017382 -0.007803 -0.014131
13.27972 2.64905 1.64370 0.023444 0.006177 0.018021
0.48195 1.85586 12.88601 0.010650 0.002459 0.011764
8.96122 4.04515 1.18314 -0.005934 -0.001866 0.019045
7.04358 5.22772 2.22895 0.039148 -0.029992 0.012430
8.48817 4.11835 6.12659 -0.000440 -0.002242 -0.016953
10.39014 2.87637 5.07167 -0.043320 0.032008 -0.017604
7.24416 9.08542 7.22059 0.037420 0.037126 0.007171
3.13192 6.14517 7.16732 -0.044408 -0.033332 -0.006908
1.09837 10.13975 9.28768 -0.028138 -0.018588 -0.013632
13.40077 12.10172 9.93683 -0.003988 -0.031056 -0.018131
3.59129 0.31951 11.54046 0.028947 0.017927 0.015313
4.73137 11.66986 11.03319 -0.009481 0.029188 0.010099
13.22095 3.33357 11.21645 0.007060 -0.004611 -0.000322
11.50163 3.39806 9.42197 -0.019126 -0.011938 0.023091
1.16651 5.00759 6.92305 0.014569 0.001485 -0.009187
2.90185 4.39760 8.57936 0.010320 0.002401 -0.017844
11.80953 7.25897 3.71888 -0.022761 0.018133 0.012964
9.71616 8.40103 8.21666 0.016214 -0.021090 -0.011142
7.77498 10.62533 2.44731 -0.020188 0.015220 -0.011341
6.34003 12.52289 1.72795 0.015418 -0.019825 0.005263
7.85127 1.41160 5.00472 0.017262 -0.011368 0.009841
9.26229 12.97803 5.73117 -0.009717 0.017449 0.001987
3.99818 2.69368 3.03763 0.022756 -0.009475 -0.012564
2.82420 3.44158 0.96010 0.052856 -0.022886 0.002435
5.87791 1.52659 12.05009 -0.024760 0.014276 0.020226
7.06856 0.84664 0.62327 -0.052151 0.031023 -0.000300
11.25990 6.60432 10.34185 -0.024240 -0.029835 -0.009832
3.75361 2.86715 12.19892 0.020221 -0.021781 0.015637
-----------------------------------------------------------------------------------
total drift: -0.036132 -0.059771 0.041210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4781124232 eV
energy without entropy= -1428.5269676530 energy(sigma->0) = -1428.49439750
d Force = 0.9550641E-01[-0.217E-04, 0.191E+00] d Energy = 0.9576701E-01-0.261E-03
d Force =-0.1169860E+02[-0.122E+02,-0.112E+02] d Ewald =-0.1169814E+02-0.457E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2222426E-02 (-0.1759389E+00)
number of electron 692.0000046 magnetization
augmentation part 29.5103285 magnetization
free energy = -0.142848033744E+04 energy without entropy= -0.142853070112E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3976357E-02 (-0.5346591E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5121514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
0.7868
free energy = -0.142848431379E+04 energy without entropy= -0.142853435922E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.6598655E-03 (-0.1933808E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5105717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
0.9492 1.5427
free energy = -0.142848365393E+04 energy without entropy= -0.142853378005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.9070119E-04 (-0.1763395E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5102957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.1977 0.8815 0.8815
free energy = -0.142848356323E+04 energy without entropy= -0.142853369299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.4550537E-05 (-0.2562990E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5105268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.3761 0.9372 0.9372 0.7830
free energy = -0.142848355868E+04 energy without entropy= -0.142853382133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1404798E-05 (-0.4895479E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5105268 magnetization
free energy = -0.142848355727E+04 energy without entropy= -0.142853382652E+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 -57.1234 2 -55.2107 3 -55.2317 4 -57.1521 5 -55.0720
6 -55.2753 7 -55.2932 8 -55.1784 9 -57.2146 10 -57.2364
11 -55.3154 12 -54.4014 13 -54.2823 14 -55.8324 15 -54.3350
16 -54.4536 17 -55.6561 18 -54.2415 19 -54.3404 20 -55.3845
21 -54.3941 22 -54.2315 23 -57.4015 24 -55.5140 25 -55.5107
26 -57.4479 27 -55.4159 28 -55.5212 29 -55.4853 30 -55.3364
31 -57.3838 32 -57.4308 33 -55.3102 34 -54.1105 35 -54.0669
36 -55.4226 37 -53.8714 38 -54.1342 39 -55.5639 40 -54.1297
41 -54.2970 42 -55.2463 43 -54.2595 44 -54.1192 45 -57.2979
46 -55.3223 47 -55.4033 48 -57.2900 49 -55.2688 50 -55.4758
51 -55.2452 52 -55.1880 53 -56.9366 54 -57.4893 55 -55.3664
56 -54.1991 57 -54.2868 58 -55.6950 59 -54.1739 60 -54.2677
61 -55.9699 62 -54.3707 63 -54.5477 64 -55.3922 65 -54.6530
66 -54.4978 67 -57.2071 68 -55.3794 69 -55.3806 70 -57.2713
71 -55.2175 72 -55.3248 73 -55.3708 74 -55.2985 75 -57.3097
76 -57.1664 77 -55.2937 78 -54.1526 79 -54.2093 80 -55.7385
81 -54.1215 82 -54.1756 83 -56.4360 84 -55.0199 85 -55.0197
86 -56.0369 87 -55.1734 88 -54.6103 89 -57.8588 90 -55.5877
91 -55.5956 92 -57.7081 93 -55.4014 94 -55.4303 95 -55.4117
96 -55.3907 97 -57.3360 98 -57.2819 99 -55.4400 100 -54.5317
101 -54.4186 102 -55.8532 103 -54.3009 104 -54.5101 105 -55.4566
106 -53.7855 107 -53.8458 108 -53.6478 109 -53.9733 110 -54.0403
111 -70.2471 112 -70.5916 113 -70.9009 114 -70.8666 115 -70.6634
116 -70.5530 117 -70.5625 118 -70.6648 119 -71.1802 120 -70.7823
121 -77.2333 122 -75.8220 123 -75.7992 124 -75.9159 125 -75.9821
126 -76.8517 127 -76.0690 128 -76.1689 129 -76.1264 130 -76.1307
131 -77.2927 132 -76.0876 133 -75.9338 134 -75.5239 135 -75.7425
136 -77.1751 137 -75.8474 138 -76.0146 139 -75.9986 140 -75.8833
141 -77.1178 142 -76.6791 143 -76.4241 144 -76.0459 145 -75.9695
146 -37.9439 147 -38.0863 148 -37.5937 149 -37.6006 150 -37.7240
151 -37.7320 152 -37.4728 153 -37.4911 154 -37.7382 155 -37.6270
156 -38.3967 157 -38.2042 158 -37.2746 159 -37.4093 160 -36.9509
161 -37.2739 162 -37.3258 163 -37.4098 164 -37.5723 165 -37.4263
166 -38.2708 167 -38.1042 168 -37.2331 169 -37.7057 170 -37.3990
171 -37.4243 172 -37.5956 173 -37.7067 174 -38.0106 175 -37.8458
176 -38.1502 177 -38.2431 178 -37.2431 179 -37.6494 180 -37.3462
181 -37.1862 182 -37.8662 183 -38.0893 184 -38.1752 185 -37.7314
186 -38.3039 187 -38.3382 188 -37.6817 189 -37.7228 190 -37.5778
191 -37.7932 192 -36.8695 193 -37.0335 194 -37.3266 195 -37.5687
196 -39.8249 197 -36.8022
E-fermi : -0.3812 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 -22.6433 2.00000
3 -22.6386 2.00000
4 -22.6011 2.00000
5 -22.5997 2.00000
6 -22.5529 2.00000
7 -22.5303 2.00000
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10 -22.4348 2.00000
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12 -22.3760 2.00000
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120 -10.0811 2.00000
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122 -9.9838 2.00000
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127 -9.4461 2.00000
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130 -9.1989 2.00000
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160 -7.4000 2.00000
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329 -1.6713 2.00000
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336 -1.4486 2.00000
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338 -1.3915 2.00000
339 -1.3690 2.00000
340 -1.2953 2.00000
341 -1.1889 2.00000
342 -0.8653 2.00328
343 -0.6931 2.04990
344 -0.6309 2.07075
345 -0.5390 1.97432
346 -0.5163 1.90175
347 0.5121 -0.00000
348 0.6049 -0.00000
349 0.8146 -0.00000
350 0.8722 -0.00000
351 1.0460 -0.00000
352 1.1699 -0.00000
353 1.6244 -0.00000
354 1.6444 -0.00000
355 1.7987 -0.00000
356 1.8216 -0.00000
357 1.8703 -0.00000
358 1.9274 -0.00000
359 1.9555 -0.00000
360 2.1463 -0.00000
361 2.2052 -0.00000
362 2.7070 -0.00000
363 2.9440 -0.00000
364 3.0418 -0.00000
365 3.0550 -0.00000
366 3.1048 -0.00000
367 3.1904 -0.00000
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370 3.3272 -0.00000
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380 3.8008 -0.00000
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382 4.0104 -0.00000
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384 4.2024 -0.00000
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391 4.7512 -0.00000
392 4.7879 -0.00000
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395 4.8963 -0.00000
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400 5.0606 0.00000
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402 5.1209 0.00000
403 5.1271 0.00000
404 5.1608 0.00000
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406 5.2760 0.00000
407 5.4028 0.00000
408 5.4499 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 -4.303 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.576 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.567
total augmentation occupancy for first ion, spin component: 1
9.149 -4.372 -0.454 -0.027 -0.313 -0.106 -0.003 -0.070
-4.372 2.241 0.287 0.049 0.240 0.067 0.002 0.046
-0.454 0.287 1.888 -0.201 0.248 0.204 -0.039 0.035
-0.027 0.049 -0.201 1.398 0.208 -0.039 0.119 0.027
-0.313 0.240 0.248 0.208 1.531 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -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 -3806.54250 79.55174 -3008.10367 -196.50692 2258.57181 1110.83504
Hartree 5998.54222 9647.75451 6498.92427 -308.01215 1151.84214 203.54791
E(xc) -2772.57531 -2774.46556 -2772.28384 0.89379 5.79257 4.86295
Local -10826.55570-18453.48721-12184.60460 529.12132 -3339.37417 -1235.68521
n-local -1260.17803 -1258.81660 -1257.87651 -8.58105 -0.19946 -5.28388
augment 137.08054 139.32947 140.83724 -0.33151 2.30446 0.28973
Kinetic 11610.08356 11703.91928 11664.34171 -11.70046 -79.44343 -73.68620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8461351 -15.9152855 -18.4663112 4.8830239 -0.5060815 4.8803456
in kB -13.0081326 -10.4316605 -12.1037282 3.2005739 -0.3317107 3.1988184
external PRESSURE = -11.8478404 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.134E+02 -.759E+02 0.518E+02 0.146E+02 0.782E+02 -.356E+01 -.114E+01 -.226E+01 -.288E-02 -.300E-02 -.742E-03
-.559E+02 0.697E+02 -.958E+02 0.564E+02 -.703E+02 0.963E+02 -.536E+00 0.635E+00 -.583E+00 -.929E-03 -.382E-02 0.938E-03
-.517E+02 -.256E+02 -.190E+02 0.524E+02 0.267E+02 0.188E+02 -.616E+00 -.106E+01 0.226E+00 -.188E-02 -.134E-02 0.705E-04
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-.591E+02 -.821E+01 0.184E+01 0.585E+02 0.868E+01 -.295E+01 0.550E+00 -.467E+00 0.114E+01 -.954E-04 -.217E-04 0.116E-03
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-----------------------------------------------------------------------------------------------
0.825E+01 0.447E+01 0.600E+02 -.492E-12 0.711E-12 0.689E-12 -.828E+01 -.455E+01 -.599E+02 -.551E-02 0.290E-01 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58406 5.95807 11.86655 0.009732 0.031478 -0.008072
0.27936 6.68799 12.46429 -0.033239 -0.011298 -0.025462
0.36539 7.96327 11.88749 0.023468 0.008451 0.021949
12.75583 8.04852 10.85768 -0.026303 -0.040901 0.006670
1.28824 8.90512 12.32663 -0.038496 -0.034932 -0.028154
2.09938 8.48461 13.37295 0.043330 0.011236 0.027594
2.02763 7.20022 0.46013 -0.029819 -0.023659 -0.031074
1.11904 6.24942 0.01086 0.058311 0.012210 0.048568
2.87979 7.16543 1.67611 -0.008870 -0.012111 -0.006435
2.99324 9.31230 0.74498 -0.011866 -0.052246 -0.005591
3.63665 9.05652 3.10990 0.031567 0.045812 0.045590
4.56972 10.08170 3.25201 -0.031236 -0.038258 -0.011837
4.65201 10.79311 4.44943 0.017316 0.035180 0.026664
3.79756 10.45973 5.49820 -0.042305 -0.064873 -0.048997
2.86958 9.41876 5.36425 0.025231 0.027390 -0.008708
2.78975 8.71906 4.17480 -0.024961 -0.029932 -0.013483
4.43366 12.25991 7.01688 0.005033 -0.100639 -0.035110
5.82167 12.35800 7.04739 -0.002224 0.085783 0.040684
6.43541 0.01829 7.62151 0.019937 -0.087822 -0.047658
5.62410 1.02420 8.14544 -0.024880 0.049237 0.021040
4.23161 0.93283 8.07066 -0.006120 -0.073007 -0.041936
3.62532 13.28038 7.50041 -0.052513 0.089955 0.043261
7.17439 2.04712 9.84057 0.077374 -0.093243 0.047427
7.28935 3.41480 10.41409 0.040684 -0.005895 0.035791
6.32879 4.22807 9.80638 -0.029826 -0.010690 -0.033188
5.64611 3.43236 8.76619 -0.054995 0.043009 -0.056985
6.11847 5.55687 10.15871 0.037892 0.021419 0.042177
6.99208 6.03800 11.12556 -0.036791 0.002866 -0.024515
7.97303 5.23243 11.70859 0.020239 -0.004565 0.027847
8.14873 3.88954 11.39856 -0.036536 -0.017287 -0.031114
8.82362 6.08485 12.56253 0.062425 -0.030576 0.061113
7.18211 7.42944 11.61225 -0.086708 0.072871 -0.034828
9.23956 8.54002 12.55552 -0.015500 0.005635 -0.002946
10.24355 8.47742 0.05612 0.058158 0.054080 0.017183
11.23428 9.44980 0.08473 -0.039634 -0.043133 -0.004510
11.19975 10.50316 12.64645 0.073400 0.058971 -0.001005
10.16405 10.61130 11.72075 -0.055203 -0.048641 -0.022031
9.18279 9.62631 11.66827 0.054714 0.051237 0.002731
12.55080 11.94277 0.42513 0.048375 0.018318 -0.008045
0.41988 12.10463 0.80034 -0.010703 0.013771 0.028658
0.73696 12.50102 2.10502 0.024238 -0.006861 -0.017933
13.17655 12.76808 2.99571 0.002699 0.009932 0.052513
11.84264 12.74628 2.56670 0.009263 -0.014107 -0.040497
11.52485 12.31895 1.29362 -0.028218 0.014122 0.020635
12.52335 12.28405 5.29010 0.095145 0.131859 0.024075
12.57649 12.99987 6.57065 0.027866 0.019168 -0.028957
0.19358 0.48364 6.50475 -0.027577 -0.016289 0.024402
0.67671 0.53711 5.08010 -0.110442 -0.105044 0.045513
0.61179 1.17299 7.63999 0.025304 0.011757 -0.005467
13.31564 0.93493 8.79039 -0.058357 -0.056685 -0.022139
12.15084 0.17066 8.76553 0.039914 0.015998 -0.013227
11.75305 12.85951 7.67555 -0.005409 0.004157 0.018625
11.45518 0.27680 10.05998 0.053109 0.027479 -0.000164
0.04536 1.49357 10.20409 0.001617 -0.023682 0.007055
11.92010 1.44418 12.21780 0.034078 0.000921 -0.003012
10.57057 1.46038 12.61566 -0.027525 -0.018267 -0.032312
10.20534 1.90494 0.41410 0.003938 0.013842 0.028554
11.17743 2.36791 1.30293 -0.052853 0.006209 -0.000232
12.52214 2.33243 0.92786 0.017829 0.012606 0.035527
12.89529 1.86230 13.14256 -0.006025 -0.004029 -0.005247
9.77905 3.36132 3.06256 -0.043228 0.024261 0.053025
8.83008 4.00753 2.26264 0.013904 -0.003866 -0.061056
7.76326 4.69039 2.85329 -0.008027 0.007238 0.042678
7.63347 4.73305 4.24042 -0.042722 0.035080 -0.004602
8.57773 4.07089 5.03788 -0.006300 0.007128 0.045987
9.63808 3.38445 4.45954 0.030470 -0.012750 -0.051212
5.39312 5.36081 5.40637 0.140234 0.143750 0.035222
5.11737 6.50412 6.35371 0.047825 0.014995 -0.011980
6.22787 7.35791 6.34432 -0.033730 -0.018255 0.004418
7.17305 6.86836 5.31508 -0.137579 -0.100942 0.046305
6.37157 8.43787 7.21331 0.023451 0.000831 -0.016726
5.30229 8.64798 8.07296 -0.037403 -0.015227 -0.001499
4.14712 7.86344 8.03247 0.038961 0.017708 -0.016297
4.02519 6.75968 7.18380 -0.045326 -0.002553 0.017951
3.14298 8.48981 8.94170 0.083900 0.049269 -0.013598
5.10404 9.74927 9.04777 -0.146297 -0.118087 -0.036598
3.03509 10.78221 10.01524 0.021377 0.042591 0.015362
1.67088 10.93970 9.74467 0.013987 -0.091547 -0.048464
0.99994 12.10681 10.09541 -0.017021 0.130251 0.036284
1.70142 13.19015 10.63693 -0.011403 -0.104803 -0.043369
3.03124 12.98925 11.02463 0.000067 0.081065 0.027041
3.69094 11.79321 10.74184 -0.011486 -0.079175 -0.049968
1.48321 3.64466 10.05632 -0.006286 0.005323 -0.003231
0.08343 3.06807 10.20777 0.068435 -0.001107 -0.005307
12.55844 3.56065 9.21985 -0.047408 0.035339 -0.056440
12.95367 4.27678 8.14039 0.051942 -0.026858 0.039649
0.89448 4.53077 7.86336 -0.064647 -0.001618 0.007811
1.84955 4.18468 8.75634 0.018825 0.012858 0.005440
11.06399 5.84381 7.92932 -0.012415 0.011522 0.013766
10.85464 6.96998 7.01347 0.000527 -0.000106 0.012634
11.49955 6.68378 5.80120 -0.012722 0.039389 -0.003224
12.28904 5.43926 5.99004 0.045370 -0.019900 -0.044236
11.37167 7.51181 4.68735 0.036706 -0.050590 -0.019884
10.61179 8.65752 4.90175 -0.024522 0.043440 -0.000155
10.08875 8.99098 6.15340 0.016645 -0.046052 0.017911
10.16914 8.15241 7.25423 -0.019319 0.039408 0.010205
9.31030 10.23921 6.02843 -0.022463 0.026755 0.016913
10.07636 9.64218 3.92338 -0.005602 0.006677 -0.024205
8.58754 11.67386 4.14602 -0.017925 0.026007 -0.003260
7.79169 11.56489 3.00012 0.056905 -0.061711 0.041520
6.99627 12.63487 2.59081 -0.044517 0.053384 -0.030712
7.02864 0.35201 3.33784 0.059891 -0.065903 0.028025
7.86916 0.47459 4.45122 -0.044759 0.049461 -0.026809
8.63054 12.88620 4.84951 0.044616 -0.080318 0.019468
5.57755 1.71546 1.94386 0.054065 -0.045290 0.025903
4.38982 2.44486 2.04875 -0.023100 0.014633 0.026399
3.74727 2.85797 0.88359 0.042267 -0.023124 0.008827
4.27410 2.53815 13.09886 -0.064591 0.036961 -0.004559
5.45702 1.80537 13.01825 0.045347 -0.028669 -0.010595
6.12947 1.40022 0.69982 -0.019686 0.006140 0.026077
12.04313 6.85164 10.95262 -0.021567 0.045523 -0.038864
3.37686 8.48329 1.83582 0.009687 0.011383 0.001759
6.18205 2.13423 8.83217 0.005582 0.002335 -0.014184
8.38296 7.42067 12.36339 -0.011360 -0.004203 0.017660
13.35625 12.98177 4.39487 0.003160 0.001235 -0.003000
12.28128 1.02217 10.90334 -0.068548 -0.042874 0.015701
6.70685 5.61277 4.89800 0.015571 0.019856 0.020491
3.74296 9.65819 9.48029 0.007968 0.003593 -0.018015
12.03383 5.00870 7.33668 0.008429 0.006515 0.008985
9.28437 10.55416 4.66588 -0.001358 -0.006301 -0.002252
3.75374 11.08421 6.71782 0.017897 0.056988 0.036989
12.16089 4.83661 12.11246 -0.038708 -0.073578 0.005965
12.50964 8.95514 10.07406 0.014980 -0.026914 0.027562
3.08249 6.23308 2.43948 -0.011824 0.018896 -0.015898
3.29792 10.48547 0.60596 0.024527 0.058268 0.015699
12.22945 11.44848 12.64000 -0.033197 -0.022392 -0.021571
7.75977 1.03143 10.18065 -0.058407 0.095856 -0.023402
4.78927 3.81065 7.97738 0.042514 -0.034576 0.031116
9.74422 5.72223 13.27891 -0.043786 0.030340 -0.033696
6.46716 8.39999 11.40220 0.065409 -0.084811 0.013322
10.92547 2.74456 2.61608 0.046412 -0.018950 -0.050782
11.91695 11.25087 5.04932 -0.055709 -0.096907 -0.022889
1.50341 1.27230 4.57665 0.095941 0.082194 -0.043601
10.31226 13.28600 10.31112 -0.033749 -0.007972 -0.000473
2.24609 3.71427 11.02653 0.011166 0.006116 -0.020034
1.23320 1.00814 10.84075 -0.010453 0.040668 0.001316
4.69574 4.41414 5.11770 -0.120007 -0.144710 -0.043075
8.16598 7.42589 4.87321 0.082648 0.061798 -0.039335
2.00442 8.09185 9.15313 -0.073623 -0.040939 0.006056
5.91547 10.58613 9.38988 0.093420 0.111697 0.045871
6.19946 1.42224 3.14758 -0.049544 0.045207 -0.044859
10.50976 5.63759 9.00769 -0.001126 -0.013459 0.001832
13.04182 4.87516 5.21422 -0.050804 0.040389 0.030401
8.75356 10.85820 6.93277 0.019807 -0.029309 -0.007497
10.21770 9.66068 2.71562 -0.000365 0.001403 0.001223
1.32623 9.91189 11.91854 0.025238 0.029094 0.012661
1.02763 5.26297 0.46632 -0.024173 -0.004082 -0.019415
5.20458 10.35044 2.41069 0.009539 0.013237 0.008695
5.35899 11.61452 4.54459 0.014783 0.011532 0.003496
2.19206 9.20344 6.19068 -0.010709 -0.011093 -0.001849
2.04963 7.92777 4.05867 -0.007290 -0.002230 -0.002125
6.46544 11.55235 6.70208 -0.003848 -0.003036 -0.000399
7.51923 0.07139 7.70771 0.003005 0.028332 0.020919
3.60681 1.71487 8.49569 0.011781 -0.003387 0.001849
2.54682 13.14098 7.49412 0.020020 -0.020839 -0.010611
5.35663 6.17729 9.69009 -0.006703 -0.008147 -0.017039
8.92735 3.28001 11.85701 0.004703 0.013170 0.013535
10.26839 7.66778 0.77703 -0.015416 -0.002094 -0.005130
12.00966 9.40255 0.84740 0.012945 0.018513 -0.004629
10.11714 11.46059 11.04219 0.021491 0.002878 0.003668
8.37986 9.71823 10.93821 -0.006093 -0.019715 -0.001495
1.21632 11.84380 0.10365 0.005513 0.000644 0.002407
1.77918 12.53188 2.42343 0.005811 0.002035 0.015903
11.04519 13.03947 3.24849 -0.003056 0.003391 0.006382
10.48484 12.25135 0.97657 0.015803 -0.000934 -0.007425
1.47534 1.83515 7.60847 0.014555 0.004932 0.001825
10.89026 12.19259 7.70728 -0.015788 -0.012970 -0.003469
9.80369 1.08976 11.93770 -0.002022 -0.000159 0.004265
9.15743 1.86838 0.71116 0.004032 -0.004650 -0.015980
13.28112 2.64945 1.64481 0.004962 0.000387 0.002533
0.48254 1.85598 12.88661 -0.003430 0.001250 0.011610
8.96096 4.04506 1.18387 -0.007317 0.000903 0.016243
7.04575 5.22606 2.22973 0.007237 -0.005755 -0.008223
8.48813 4.11824 6.12590 -0.002840 0.000210 -0.006182
10.38783 2.87809 5.07066 -0.021193 0.016912 -0.000636
7.24653 9.08765 7.22095 -0.007959 0.007265 0.009182
3.12916 6.14315 7.16698 0.000555 -0.006008 -0.009359
1.09662 10.13839 9.28675 -0.006675 0.000479 -0.002003
13.40050 12.10016 9.93588 0.018715 -0.029113 -0.013320
3.59305 0.32082 11.54149 0.002696 -0.009802 -0.004089
4.73083 11.67136 11.03369 -0.008996 0.025065 0.009391
13.22139 3.33327 11.21630 -0.006199 0.006050 0.024490
11.50057 3.39745 9.42317 0.011593 -0.010474 0.015830
1.16725 5.00770 6.92250 0.012891 0.007675 -0.025384
2.90263 4.39777 8.57840 0.007451 -0.000039 -0.017365
11.80843 7.25984 3.71940 -0.026369 0.023948 0.013758
9.71694 8.39999 8.21620 0.020729 -0.026797 -0.022008
7.77394 10.62599 2.44667 -0.018629 0.013654 -0.009639
6.34070 12.52185 1.72805 0.014489 -0.015405 0.006538
7.85215 1.41119 5.00532 0.013345 -0.011109 0.006272
9.26192 12.97893 5.73145 -0.014071 0.014355 -0.004415
3.99931 2.69322 3.03709 0.017199 -0.006509 -0.001548
2.82721 3.44024 0.96020 0.018514 -0.001286 0.007052
5.87667 1.52730 12.05108 -0.010638 0.005599 -0.002913
7.06557 0.84842 0.62329 -0.007306 0.002859 -0.007230
11.25849 6.60277 10.34120 0.011402 -0.016321 0.017664
3.75457 2.86606 12.19963 0.012453 -0.016075 0.011384
-----------------------------------------------------------------------------------
total drift: -0.032734 -0.054675 0.035995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4835572703 eV
energy without entropy= -1428.5338265240 energy(sigma->0) = -1428.50031369
d Force = 0.5411690E-02[-0.526E-02, 0.161E-01] d Energy = 0.5444847E-02-0.332E-04
d Force = 0.6149243E+01[ 0.608E+01, 0.622E+01] d Ewald = 0.6149245E+01-0.176E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005445 1 .order -0.005412 -0.016084 0.005261
(g-gl).g = 0.191E-01 g.g = 0.191E-01 gl.gl = 0.637E-01
g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.274E-04
gamma = 0.29950
trial = 0.84147
opt step = 0.63408 (harmonic = 0.63408) maximal distance =0.00282751
next E = -1428.484172 (d E = -0.00606)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4432400E-03 (-0.1064171E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5107882 magnetization
free energy = -0.142848400192E+04 energy without entropy= -0.142853399162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2290195E-03 (-0.3123864E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5103737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
0.7731
free energy = -0.142848423093E+04 energy without entropy= -0.142853430558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3984100E-04 (-0.1147412E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5107436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
0.9641 1.4980
free energy = -0.142848419109E+04 energy without entropy= -0.142853428383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.6347720E-05 (-0.9959038E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5107436 magnetization
free energy = -0.142848418475E+04 energy without entropy= -0.142853431782E+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 -57.1245 2 -55.2105 3 -55.2308 4 -57.1509 5 -55.0718
6 -55.2753 7 -55.2924 8 -55.1780 9 -57.2143 10 -57.2359
11 -55.3139 12 -54.3994 13 -54.2805 14 -55.8307 15 -54.3337
16 -54.4517 17 -55.6556 18 -54.2400 19 -54.3392 20 -55.3829
21 -54.3928 22 -54.2300 23 -57.4024 24 -55.5149 25 -55.5121
26 -57.4486 27 -55.4169 28 -55.5220 29 -55.4866 30 -55.3372
31 -57.3849 32 -57.4320 33 -55.3085 34 -54.1092 35 -54.0654
36 -55.4222 37 -53.8697 38 -54.1325 39 -55.5668 40 -54.1322
41 -54.2998 42 -55.2496 43 -54.2621 44 -54.1214 45 -57.2967
46 -55.3204 47 -55.4012 48 -57.2883 49 -55.2667 50 -55.4735
51 -55.2428 52 -55.1865 53 -56.9336 54 -57.4886 55 -55.3649
56 -54.1973 57 -54.2847 58 -55.6924 59 -54.1715 60 -54.2658
61 -55.9725 62 -54.3745 63 -54.5517 64 -55.3970 65 -54.6572
66 -54.5017 67 -57.2059 68 -55.3786 69 -55.3794 70 -57.2703
71 -55.2168 72 -55.3239 73 -55.3696 74 -55.2977 75 -57.3093
76 -57.1651 77 -55.2962 78 -54.1545 79 -54.2106 80 -55.7393
81 -54.1227 82 -54.1769 83 -56.4345 84 -55.0192 85 -55.0181
86 -56.0349 87 -55.1725 88 -54.6095 89 -57.8593 90 -55.5885
91 -55.5963 92 -57.7084 93 -55.4020 94 -55.4316 95 -55.4123
96 -55.3912 97 -57.3372 98 -57.2831 99 -55.4408 100 -54.5329
101 -54.4205 102 -55.8534 103 -54.3025 104 -54.5111 105 -55.4581
106 -53.7869 107 -53.8476 108 -53.6498 109 -53.9758 110 -54.0423
111 -70.2490 112 -70.5912 113 -70.8971 114 -70.8634 115 -70.6683
116 -70.5533 117 -70.5686 118 -70.6698 119 -71.1785 120 -70.7824
121 -77.2329 122 -75.8223 123 -75.7977 124 -75.9160 125 -75.9807
126 -76.8543 127 -76.0726 128 -76.1712 129 -76.1292 130 -76.1344
131 -77.2912 132 -76.0834 133 -75.9286 134 -75.5200 135 -75.7412
136 -77.1746 137 -75.8415 138 -76.0099 139 -75.9962 140 -75.8777
141 -77.1171 142 -76.6796 143 -76.4255 144 -76.0473 145 -75.9706
146 -37.9430 147 -38.0876 148 -37.5948 149 -37.6021 150 -37.7253
151 -37.7345 152 -37.4705 153 -37.4901 154 -37.7367 155 -37.6280
156 -38.3942 157 -38.2018 158 -37.2751 159 -37.4094 160 -36.9506
161 -37.2741 162 -37.3260 163 -37.4105 164 -37.5715 165 -37.4279
166 -38.2734 167 -38.1057 168 -37.2340 169 -37.7065 170 -37.3993
171 -37.4245 172 -37.5964 173 -37.7055 174 -38.0106 175 -37.8456
176 -38.1529 177 -38.2453 178 -37.2441 179 -37.6520 180 -37.3478
181 -37.1859 182 -37.8641 183 -38.0916 184 -38.1742 185 -37.7317
186 -38.3049 187 -38.3398 188 -37.6824 189 -37.7239 190 -37.5785
191 -37.7945 192 -36.8694 193 -37.0325 194 -37.3259 195 -37.5674
196 -39.8292 197 -36.8024
E-fermi : -0.3814 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9673 2.00000
2 -22.6436 2.00000
3 -22.6379 2.00000
4 -22.6006 2.00000
5 -22.5982 2.00000
6 -22.5545 2.00000
7 -22.5283 2.00000
8 -22.5179 2.00000
9 -22.4403 2.00000
10 -22.4333 2.00000
11 -22.3902 2.00000
12 -22.3749 2.00000
13 -22.3391 2.00000
14 -22.2884 2.00000
15 -22.2058 2.00000
16 -22.0681 2.00000
17 -22.0572 2.00000
18 -21.9585 2.00000
19 -21.9306 2.00000
20 -21.8799 2.00000
21 -21.8699 2.00000
22 -21.8646 2.00000
23 -21.7858 2.00000
24 -21.7214 2.00000
25 -21.4750 2.00000
26 -20.2512 2.00000
27 -19.9431 2.00000
28 -19.8865 2.00000
29 -19.8425 2.00000
30 -19.7578 2.00000
31 -19.7205 2.00000
32 -19.7129 2.00000
33 -19.6612 2.00000
34 -19.6167 2.00000
35 -19.3640 2.00000
36 -18.1344 2.00000
37 -18.0914 2.00000
38 -17.9558 2.00000
39 -17.9032 2.00000
40 -17.7310 2.00000
41 -17.2590 2.00000
42 -17.1097 2.00000
43 -17.0951 2.00000
44 -16.9526 2.00000
45 -16.8851 2.00000
46 -16.8261 2.00000
47 -16.7407 2.00000
48 -16.6701 2.00000
49 -16.5773 2.00000
50 -16.3849 2.00000
51 -16.0003 2.00000
52 -15.9372 2.00000
53 -15.8364 2.00000
54 -15.7327 2.00000
55 -15.5987 2.00000
56 -15.3429 2.00000
57 -15.2432 2.00000
58 -15.2416 2.00000
59 -15.0398 2.00000
60 -14.9888 2.00000
61 -14.9695 2.00000
62 -14.7610 2.00000
63 -14.7295 2.00000
64 -14.7014 2.00000
65 -14.3993 2.00000
66 -14.3103 2.00000
67 -14.2662 2.00000
68 -14.1936 2.00000
69 -14.1729 2.00000
70 -14.1551 2.00000
71 -14.0636 2.00000
72 -14.0131 2.00000
73 -13.9719 2.00000
74 -13.9439 2.00000
75 -13.9118 2.00000
76 -13.8553 2.00000
77 -13.6913 2.00000
78 -13.6280 2.00000
79 -13.4707 2.00000
80 -13.3682 2.00000
81 -13.0219 2.00000
82 -12.8984 2.00000
83 -12.8567 2.00000
84 -12.7801 2.00000
85 -12.6395 2.00000
86 -12.5467 2.00000
87 -12.5171 2.00000
88 -12.4872 2.00000
89 -12.4245 2.00000
90 -12.2636 2.00000
91 -12.1497 2.00000
92 -11.9762 2.00000
93 -11.9653 2.00000
94 -11.7236 2.00000
95 -11.6627 2.00000
96 -11.5973 2.00000
97 -11.4374 2.00000
98 -11.4241 2.00000
99 -11.3023 2.00000
100 -11.1988 2.00000
101 -11.1484 2.00000
102 -11.0487 2.00000
103 -11.0191 2.00000
104 -10.9667 2.00000
105 -10.9502 2.00000
106 -10.8761 2.00000
107 -10.8090 2.00000
108 -10.6698 2.00000
109 -10.6326 2.00000
110 -10.5479 2.00000
111 -10.5222 2.00000
112 -10.5117 2.00000
113 -10.4004 2.00000
114 -10.3568 2.00000
115 -10.3109 2.00000
116 -10.2440 2.00000
117 -10.2403 2.00000
118 -10.1842 2.00000
119 -10.1643 2.00000
120 -10.0820 2.00000
121 -10.0326 2.00000
122 -9.9846 2.00000
123 -9.8990 2.00000
124 -9.7785 2.00000
125 -9.6892 2.00000
126 -9.5464 2.00000
127 -9.4463 2.00000
128 -9.3959 2.00000
129 -9.3052 2.00000
130 -9.1993 2.00000
131 -9.1479 2.00000
132 -9.0939 2.00000
133 -9.0708 2.00000
134 -9.0198 2.00000
135 -8.9292 2.00000
136 -8.8407 2.00000
137 -8.7976 2.00000
138 -8.7796 2.00000
139 -8.7710 2.00000
140 -8.6876 2.00000
141 -8.6736 2.00000
142 -8.4460 2.00000
143 -8.3777 2.00000
144 -8.3255 2.00000
145 -8.2639 2.00000
146 -8.1194 2.00000
147 -8.0833 2.00000
148 -8.0649 2.00000
149 -7.9942 2.00000
150 -7.8771 2.00000
151 -7.8424 2.00000
152 -7.8248 2.00000
153 -7.7757 2.00000
154 -7.7578 2.00000
155 -7.6883 2.00000
156 -7.6489 2.00000
157 -7.6059 2.00000
158 -7.5541 2.00000
159 -7.5066 2.00000
160 -7.4007 2.00000
161 -7.3694 2.00000
162 -7.3229 2.00000
163 -7.2754 2.00000
164 -7.1944 2.00000
165 -7.1723 2.00000
166 -7.1353 2.00000
167 -7.1210 2.00000
168 -7.1027 2.00000
169 -7.0960 2.00000
170 -7.0713 2.00000
171 -7.0339 2.00000
172 -7.0108 2.00000
173 -7.0017 2.00000
174 -6.9813 2.00000
175 -6.9399 2.00000
176 -6.9123 2.00000
177 -6.8910 2.00000
178 -6.8688 2.00000
179 -6.8334 2.00000
180 -6.8023 2.00000
181 -6.7902 2.00000
182 -6.7725 2.00000
183 -6.7281 2.00000
184 -6.7173 2.00000
185 -6.6671 2.00000
186 -6.6609 2.00000
187 -6.6344 2.00000
188 -6.6164 2.00000
189 -6.5666 2.00000
190 -6.5473 2.00000
191 -6.4991 2.00000
192 -6.4527 2.00000
193 -6.4333 2.00000
194 -6.4131 2.00000
195 -6.3745 2.00000
196 -6.3547 2.00000
197 -6.3539 2.00000
198 -6.3314 2.00000
199 -6.3105 2.00000
200 -6.2699 2.00000
201 -6.2449 2.00000
202 -6.2044 2.00000
203 -6.1759 2.00000
204 -6.1609 2.00000
205 -6.1243 2.00000
206 -6.1033 2.00000
207 -6.0788 2.00000
208 -6.0730 2.00000
209 -6.0283 2.00000
210 -6.0031 2.00000
211 -5.9833 2.00000
212 -5.9701 2.00000
213 -5.9296 2.00000
214 -5.9226 2.00000
215 -5.8955 2.00000
216 -5.8805 2.00000
217 -5.8670 2.00000
218 -5.8424 2.00000
219 -5.8272 2.00000
220 -5.8025 2.00000
221 -5.7739 2.00000
222 -5.7453 2.00000
223 -5.7330 2.00000
224 -5.6913 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 -3806.76084 78.80379 -3005.63473 -195.77624 2260.24939 1110.35236
Hartree 5998.43518 9647.65708 6500.41964 -308.27733 1152.67942 203.31154
E(xc) -2772.59132 -2774.48294 -2772.29507 0.89292 5.79426 4.86225
Local -10826.23859-18452.76462-12188.41624 528.94826 -3341.74128 -1234.96175
n-local -1260.21142 -1258.84504 -1257.89637 -8.64584 -0.19967 -5.28733
augment 137.08053 139.32954 140.83376 -0.32866 2.30371 0.28654
Kinetic 11610.27777 11704.15442 11664.21215 -11.14796 -79.51106 -73.64731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7096087 -15.8486812 -18.4777869 5.6651606 -0.4252342 4.9162894
in kB -12.9186465 -10.3880048 -12.1112499 3.7132248 -0.2787194 3.2223777
external PRESSURE = -11.8059671 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.732E+02 0.116E+02 0.520E-01 -.790E+02 -.124E+02 0.109E+01 0.573E+01 0.783E+00 -.112E+01 0.136E-03 -.394E-03 0.282E-04
-.336E+02 -.269E+02 0.653E+02 0.352E+02 0.294E+02 -.705E+02 -.152E+01 -.249E+01 0.516E+01 -.313E-03 -.112E-03 -.148E-03
-.414E+02 -.185E+02 0.138E+02 0.472E+02 0.195E+02 -.148E+02 -.577E+01 -.110E+01 0.977E+00 0.142E-03 0.258E-05 0.118E-04
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.230E+02 -.685E+02 -.234E+01 0.136E+01 0.522E+01 0.409E-04 0.643E-04 -.256E-03
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.520E+01 0.222E-04 -.393E-04 0.189E-03
0.226E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.291E-01 0.504E+01 0.300E+01 0.211E-03 0.816E-04 -.229E-03
0.379E+02 0.213E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.352E+01 0.613E+00 0.463E+01 0.250E-03 -.193E-03 -.144E-03
-.443E-02 -.461E+02 -.371E+02 -.110E+00 0.512E+02 0.401E+02 0.128E+00 -.506E+01 -.294E+01 0.425E-03 0.254E-04 0.499E-05
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.514E+02 -.334E+01 -.480E+00 -.477E+01 0.126E-03 0.616E-04 -.362E-04
0.379E+02 -.160E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.136E+01 -.533E+01 -.367E-04 -.114E-05 0.787E-05
0.439E+02 -.295E+02 -.179E+02 -.487E+02 0.325E+02 0.183E+02 0.483E+01 -.309E+01 -.425E+00 -.223E-04 0.334E-04 0.853E-04
-.145E+02 0.260E+02 0.247E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.151E+01 0.506E+01 0.352E-03 -.189E-03 -.143E-03
-.397E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.494E+01 0.293E+01 0.464E+00 0.179E-03 -.423E-04 -.129E-03
0.562E+02 0.225E+01 0.316E+02 -.618E+02 -.408E+01 -.359E+02 0.558E+01 0.181E+01 0.432E+01 0.245E-03 0.350E-03 0.352E-03
0.948E+01 -.184E+02 0.176E+02 -.124E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.484E+01 -.249E-03 0.112E-03 -.156E-03
-----------------------------------------------------------------------------------------------
0.826E+01 0.447E+01 0.600E+02 -.465E-12 -.105E-11 -.639E-13 -.829E+01 -.451E+01 -.600E+02 0.121E-03 -.747E-02 0.999E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58452 5.95875 11.86663 -0.005089 0.004004 -0.005685
0.27957 6.68808 12.46450 -0.031297 -0.010266 -0.025010
0.36514 7.96307 11.88736 0.024859 0.013135 0.019735
12.75555 8.04852 10.85739 -0.013327 -0.033359 0.012629
1.28775 8.90478 12.32634 -0.022973 -0.022308 -0.018168
2.09906 8.48457 13.37289 0.040652 0.009638 0.023350
2.02767 7.20036 0.46034 -0.025844 -0.023607 -0.028702
1.11953 6.24970 0.01124 0.039068 0.005721 0.032298
2.87981 7.16532 1.67632 -0.007867 -0.003898 -0.011731
2.99286 9.31177 0.74477 0.000596 -0.022334 -0.000269
3.63665 9.05653 3.10989 0.027273 0.038123 0.035607
4.56944 10.08137 3.25193 -0.020966 -0.026825 -0.009434
4.65164 10.79263 4.44935 0.022224 0.038626 0.023392
3.79755 10.45957 5.49816 -0.035114 -0.050131 -0.037027
2.86984 9.41902 5.36422 0.016725 0.019068 -0.004229
2.79013 8.71946 4.17484 -0.028410 -0.032987 -0.012780
4.43377 12.25985 7.01687 0.004921 -0.080595 -0.028850
5.82190 12.35772 7.04729 -0.007905 0.076584 0.035889
6.43534 0.01786 7.62130 0.017235 -0.064434 -0.035353
5.62393 1.02417 8.14553 -0.018737 0.042960 0.016541
4.23130 0.93306 8.07079 0.002966 -0.065427 -0.037501
3.62528 13.28074 7.50065 -0.041213 0.068195 0.031108
7.17495 2.04623 9.84088 0.042359 -0.043545 0.027003
7.28946 3.41449 10.41400 0.032456 0.001338 0.032362
6.32861 4.22824 9.80633 -0.021156 -0.010196 -0.026048
5.64559 3.43286 8.76590 -0.026856 0.020936 -0.033607
6.11839 5.55744 10.15884 0.034945 0.004716 0.033220
6.99210 6.03841 11.12563 -0.032189 -0.005234 -0.022796
7.97325 5.23233 11.70859 0.012966 -0.002997 0.022475
8.14889 3.88909 11.39849 -0.035199 -0.003445 -0.026005
8.82418 6.08447 12.56270 0.031079 -0.012831 0.039734
7.18155 7.43033 11.61187 -0.048702 0.029022 -0.016595
9.23970 8.54009 12.55539 -0.016604 0.000558 -0.000633
10.24371 8.47741 0.05616 0.045396 0.044245 0.013636
11.23416 9.44955 0.08481 -0.031341 -0.032103 -0.004776
11.19955 10.50304 12.64657 0.061787 0.049706 -0.002747
10.16379 10.61124 11.72071 -0.040746 -0.039159 -0.017558
9.18289 9.62651 11.66823 0.043270 0.038830 0.003046
12.55075 11.94251 0.42507 0.039321 0.018265 -0.008281
0.41981 12.10454 0.80012 -0.007314 0.013536 0.028444
0.73689 12.50100 2.10482 0.020857 -0.005670 -0.012450
13.17653 12.76811 2.99577 0.000679 0.006953 0.039342
11.84249 12.74630 2.56674 0.010676 -0.011958 -0.033935
11.52474 12.31895 1.29370 -0.020818 0.011831 0.017091
12.52420 12.28491 5.29029 0.049720 0.073249 0.012201
12.57671 13.00000 6.57072 0.018865 0.013153 -0.025010
0.19333 0.48339 6.50490 -0.017962 -0.009338 0.014579
0.67581 0.53626 5.08032 -0.057982 -0.056155 0.024383
0.61122 1.17271 7.63990 0.033293 0.016060 -0.002887
13.31529 0.93473 8.79016 -0.040127 -0.040564 -0.011408
12.15101 0.17083 8.76543 0.029898 0.011250 -0.007401
11.75349 12.85987 7.67564 -0.015570 -0.005990 0.012665
11.45600 0.27725 10.05995 0.015918 0.009040 0.002817
0.04498 1.49347 10.20390 0.010149 -0.016437 0.008868
11.92018 1.44421 12.21778 0.026669 0.000365 -0.001809
10.57076 1.46045 12.61579 -0.025519 -0.016110 -0.027747
10.20542 1.90499 0.41428 0.002033 0.010327 0.019821
11.17735 2.36781 1.30290 -0.041052 0.006065 -0.000254
12.52197 2.33232 0.92767 0.018099 0.012018 0.032849
12.89525 1.86226 13.14243 -0.004499 -0.003585 -0.003321
9.77922 3.36113 3.06267 -0.037086 0.022181 0.042049
8.83012 4.00747 2.26246 0.011062 -0.002277 -0.045170
7.76295 4.69051 2.85315 -0.000847 0.003093 0.038679
7.63320 4.73311 4.24038 -0.026919 0.024655 -0.006219
8.57778 4.07074 5.03799 -0.006648 0.009169 0.034705
9.63852 3.38409 4.45963 0.015866 -0.003431 -0.044578
5.39399 5.36193 5.40640 0.081625 0.075254 0.022190
5.11749 6.50447 6.35387 0.039224 0.006387 -0.013891
6.22768 7.35778 6.34435 -0.024743 -0.013535 0.002384
7.17218 6.86777 5.31523 -0.078314 -0.060129 0.029492
6.37137 8.43744 7.21314 0.026564 0.011037 -0.010638
5.30229 8.64773 8.07277 -0.033046 -0.008285 0.004058
4.14748 7.86355 8.03260 0.025425 0.013497 -0.014396
4.02547 6.76013 7.18407 -0.044977 -0.012950 0.009176
3.14381 8.49025 8.94181 0.040042 0.026333 -0.010433
5.10326 9.74834 9.04763 -0.088075 -0.061337 -0.019833
3.03520 10.78211 10.01554 0.016386 0.038447 0.008717
1.67104 10.93991 9.74495 0.008223 -0.079584 -0.044091
0.99983 12.10737 10.09568 -0.010610 0.095322 0.024700
1.70126 13.19002 10.63709 -0.007115 -0.082151 -0.038302
3.03112 12.98903 11.02453 0.001817 0.071342 0.023693
3.69104 11.79282 10.74181 -0.011025 -0.058583 -0.040626
1.48308 3.64424 10.05630 -0.001552 0.011576 -0.000374
0.08362 3.06800 10.20767 0.049088 0.000180 -0.001626
12.55845 3.56102 9.21974 -0.036475 0.021424 -0.043242
12.95400 4.27656 8.14034 0.033648 -0.018078 0.033361
0.89433 4.53060 7.86358 -0.049530 0.003479 -0.001730
1.84941 4.18456 8.75655 0.021430 0.011296 0.002305
11.06381 5.84385 7.92924 -0.005903 0.007394 0.013361
10.85430 6.97008 7.01351 0.009173 -0.003962 0.007621
11.49955 6.68357 5.80127 -0.009790 0.034663 -0.003075
12.28949 5.43865 5.98983 0.020706 0.001724 -0.025330
11.37197 7.51129 4.68727 0.024191 -0.031950 -0.014209
10.61194 8.65739 4.90176 -0.023343 0.038228 0.000889
10.08867 8.99102 6.15344 0.014361 -0.036531 0.012591
10.16895 8.15281 7.25442 -0.012472 0.025112 0.004313
9.31004 10.23967 6.02865 -0.009644 0.008414 0.004381
10.07644 9.64215 3.92330 -0.005962 0.005590 -0.016133
8.58752 11.67390 4.14606 -0.014572 0.020090 -0.004531
7.79189 11.56476 3.00021 0.042198 -0.047899 0.032003
6.99616 12.63502 2.59073 -0.034931 0.041681 -0.023296
7.02864 0.35203 3.33791 0.048093 -0.053457 0.021421
7.86911 0.47469 4.45111 -0.036602 0.039760 -0.020398
8.63067 12.88602 4.84949 0.034215 -0.061811 0.016601
5.57760 1.71558 1.94386 0.042493 -0.038432 0.017742
4.38947 2.44507 2.04874 -0.013193 0.008444 0.021165
3.74682 2.85822 0.88354 0.043057 -0.023691 0.006099
4.27385 2.53833 13.09873 -0.046892 0.026277 -0.000133
5.45726 1.80526 13.01818 0.032208 -0.020857 -0.006491
6.12992 1.40000 0.69990 -0.025996 0.010302 0.020028
12.04337 6.85220 10.95236 -0.021981 0.023062 -0.024653
3.37686 8.48312 1.83583 0.006595 0.011917 -0.000317
6.18185 2.13416 8.83239 0.008466 0.002740 -0.016145
8.38312 7.42080 12.36301 -0.011201 -0.005919 0.021866
13.35626 12.98180 4.39480 0.002848 0.000538 -0.000721
12.28106 1.02229 10.90334 -0.048675 -0.035359 0.012946
6.70670 5.61315 4.89764 0.014218 0.007630 0.024019
3.74311 9.65810 9.48053 0.003823 0.002954 -0.020351
12.03390 5.00831 7.33652 0.004710 0.013599 0.010870
9.28435 10.55421 4.66594 -0.000667 -0.006002 -0.003104
3.75421 11.08456 6.71786 0.003971 0.037669 0.028747
12.16133 4.83702 12.11263 -0.035742 -0.055750 -0.001028
12.50940 8.95516 10.07389 0.015457 -0.018020 0.022155
3.08268 6.23306 2.43958 -0.012780 0.011600 -0.011619
3.29774 10.48516 0.60575 0.020205 0.042346 0.017634
12.22888 11.44774 12.64007 -0.013546 -0.001217 -0.016127
7.76016 1.03098 10.18078 -0.046263 0.070636 -0.016831
4.78895 3.81111 7.97726 0.034372 -0.034439 0.021606
9.74438 5.72171 13.27905 -0.030689 0.031940 -0.023858
6.46670 8.40040 11.40213 0.051424 -0.061915 0.009144
10.92614 2.74412 2.61604 0.021058 -0.004657 -0.038260
11.91729 11.25146 5.04932 -0.041904 -0.073429 -0.014204
1.50288 1.27182 4.57662 0.073745 0.063232 -0.025892
10.31295 13.28628 10.31120 -0.031351 -0.007657 -0.004523
2.24579 3.71426 11.02667 0.013441 0.004808 -0.020516
1.23274 1.00827 10.84072 0.001249 0.029230 0.002079
4.69630 4.41447 5.11776 -0.092698 -0.102874 -0.029528
8.16570 7.42529 4.87317 0.057645 0.053780 -0.024245
2.00488 8.09232 9.15321 -0.056885 -0.038305 0.000891
5.91516 10.58574 9.38971 0.066450 0.081451 0.033351
6.19910 1.42282 3.14751 -0.031483 0.024244 -0.032012
10.50967 5.63791 9.00771 0.001650 -0.017114 -0.000471
13.04218 4.87484 5.21415 -0.040476 0.032978 0.018447
8.75331 10.85855 6.93285 0.017541 -0.026401 -0.002436
10.21775 9.66060 2.71555 -0.001437 0.002852 0.001394
1.32596 9.91165 11.91837 0.024489 0.027113 0.012682
1.02791 5.26332 0.46637 -0.023834 -0.009681 -0.015930
5.20425 10.35016 2.41085 0.014010 0.015504 0.003269
5.35833 11.61390 4.54455 0.022655 0.019452 0.003287
2.19242 9.20370 6.19050 -0.015291 -0.013413 0.002375
2.05035 7.92843 4.05873 -0.018154 -0.012882 -0.002439
6.46594 11.55193 6.70189 -0.010998 0.003839 0.002460
7.51919 0.07096 7.70739 0.002645 0.029991 0.021914
3.60633 1.71525 8.49584 0.016627 -0.008134 -0.000435
2.54699 13.14136 7.49429 0.012918 -0.023143 -0.011472
5.35614 6.17777 9.68992 0.002819 -0.014425 -0.010694
8.92778 3.27948 11.85713 -0.003183 0.019151 0.008869
10.26867 7.66786 0.77714 -0.017171 -0.003990 -0.005365
12.00951 9.40226 0.84753 0.013559 0.019500 -0.005326
10.11678 11.46047 11.04213 0.023279 0.005180 0.003405
8.37994 9.71854 10.93823 -0.007208 -0.020891 -0.002254
1.21646 11.84375 0.10347 0.002265 0.001142 0.004712
1.77913 12.53184 2.42328 0.004953 0.002201 0.014943
11.04492 13.03954 3.24870 0.002322 0.001398 0.001426
10.48480 12.25138 0.97674 0.013311 -0.001352 -0.008862
1.47451 1.83457 7.60848 0.025437 0.013672 0.001130
10.89091 12.19310 7.70728 -0.023297 -0.018713 -0.002865
9.80406 1.08993 11.93794 -0.007714 -0.003045 -0.000414
9.15766 1.86848 0.71134 -0.001383 -0.005468 -0.015572
13.28078 2.64935 1.64454 0.009608 0.001869 0.006421
0.48239 1.85595 12.88646 0.000224 0.001500 0.011546
8.96102 4.04508 1.18369 -0.006927 0.000273 0.017202
7.04522 5.22647 2.22954 0.015419 -0.011911 -0.002982
8.48814 4.11827 6.12607 -0.002272 -0.000376 -0.009201
10.38840 2.87766 5.07091 -0.026958 0.020858 -0.005041
7.24595 9.08710 7.22086 0.003349 0.014740 0.008696
3.12984 6.14365 7.16706 -0.010747 -0.012893 -0.008831
1.09705 10.13873 9.28698 -0.011981 -0.004139 -0.004909
13.40057 12.10054 9.93611 0.013043 -0.029785 -0.014671
3.59261 0.32050 11.54124 0.009176 -0.003021 0.000616
4.73096 11.67099 11.03357 -0.009011 0.026174 0.009671
13.22128 3.33334 11.21634 -0.002921 0.003407 0.018122
11.50083 3.39760 9.42287 0.003892 -0.010991 0.017711
1.16707 5.00768 6.92263 0.013475 0.006218 -0.021455
2.90244 4.39773 8.57864 0.008154 0.000673 -0.017608
11.80870 7.25963 3.71927 -0.025569 0.022630 0.013660
9.71674 8.40025 8.21631 0.019645 -0.025489 -0.019378
7.77420 10.62583 2.44683 -0.019156 0.014131 -0.010114
6.34053 12.52210 1.72803 0.014792 -0.016659 0.006274
7.85194 1.41129 5.00517 0.014369 -0.011222 0.007186
9.26201 12.97871 5.73138 -0.013062 0.015208 -0.002864
3.99903 2.69333 3.03722 0.018739 -0.007334 -0.004421
2.82647 3.44057 0.96017 0.027205 -0.006681 0.005847
5.87697 1.52713 12.05084 -0.014436 0.007813 0.003149
7.06631 0.84798 0.62329 -0.018671 0.009912 -0.005477
11.25884 6.60315 10.34136 0.002563 -0.019842 0.011031
3.75433 2.86633 12.19946 0.014500 -0.017673 0.012609
-----------------------------------------------------------------------------------
total drift: -0.033158 -0.053045 0.041250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4841847459 eV
energy without entropy= -1428.5343178166 energy(sigma->0) = -1428.50089577
d Force = 0.6301545E-03[-0.363E-04, 0.130E-02] d Energy = 0.6274756E-03 0.268E-05
d Force =-0.1502613E+01[-0.151E+01,-0.150E+01] d Ewald =-0.1502613E+01 0.177E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1084325E-02 (-0.9457915E-01)
number of electron 692.0000041 magnetization
augmentation part 29.5064910 magnetization
free energy = -0.142848527542E+04 energy without entropy= -0.142853570320E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1877965E-02 (-0.2692144E-02)
number of electron 692.0000041 magnetization
augmentation part 29.5065820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
0.8735
free energy = -0.142848715338E+04 energy without entropy= -0.142853685005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2871633E-03 (-0.9510991E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5058555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
0.9450 1.5686
free energy = -0.142848686622E+04 energy without entropy= -0.142853665368E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1476564E-04 (-0.7052753E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5053591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.0422 0.8045 0.8045
free energy = -0.142848685145E+04 energy without entropy= -0.142853618309E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1777160E-05 (-0.1585351E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5058225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.2774 0.9783 0.9783 0.6375
free energy = -0.142848685323E+04 energy without entropy= -0.142853622442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1523738E-05 (-0.3534700E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5058225 magnetization
free energy = -0.142848685171E+04 energy without entropy= -0.142853610143E+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 -57.1249 2 -55.2137 3 -55.2330 4 -57.1523 5 -55.0750
6 -55.2783 7 -55.2944 8 -55.1799 9 -57.2167 10 -57.2367
11 -55.3231 12 -54.4077 13 -54.2907 14 -55.8378 15 -54.3434
16 -54.4617 17 -55.6543 18 -54.2359 19 -54.3360 20 -55.3793
21 -54.3877 22 -54.2263 23 -57.4007 24 -55.5098 25 -55.5072
26 -57.4446 27 -55.4118 28 -55.5167 29 -55.4820 30 -55.3314
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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 -3808.04213 77.35078 -3008.72254 -190.38587 2258.86233 1114.55530
Hartree 5997.96786 9646.53802 6496.62949 -306.16954 1150.91901 204.59003
E(xc) -2772.50150 -2774.39171 -2772.20457 0.92052 5.79790 4.87224
Local -10824.94285-18450.53160-12181.18175 522.06269 -3338.45672 -1239.72705
n-local -1260.01595 -1258.64663 -1257.82164 -8.31912 -0.17590 -5.29107
augment 137.07806 139.32553 140.82619 -0.34750 2.30415 0.27651
Kinetic 11609.57965 11703.47650 11663.96193 -13.67712 -79.79458 -73.99920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5777698 -16.5800174 -18.2138135 4.0840547 -0.5438238 5.2767445
in kB -13.4876819 -10.8673585 -11.9382287 2.6768902 -0.3564489 3.4586378
external PRESSURE = -12.0977564 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.832E+01 0.439E+01 0.603E+02 -.931E-12 -.782E-13 -.121E-12 -.836E+01 -.444E+01 -.602E+02 0.181E-01 -.388E-02 -.861E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58348 5.95744 11.86636 -0.017892 -0.009386 -0.006779
0.27855 6.68771 12.46360 0.018788 -0.016217 0.025303
0.36611 7.96371 11.88800 -0.034765 -0.047295 -0.003197
12.75587 8.04789 10.85821 -0.023781 -0.015324 -0.005267
1.28833 8.90506 12.32659 0.010773 0.002194 0.004293
2.10047 8.48483 13.37345 -0.005862 -0.000405 -0.021902
2.02710 7.19963 0.45938 0.023400 0.025382 0.006131
1.11926 6.24923 0.01106 -0.002273 -0.006337 -0.002274
2.87964 7.16548 1.67568 -0.011879 -0.014248 -0.003762
2.99366 9.31244 0.74520 0.011537 0.005296 -0.001219
3.63715 9.05722 3.11057 -0.023823 -0.014706 0.018512
4.56963 10.08156 3.25191 0.018048 0.030208 0.022611
4.65281 10.79433 4.44995 -0.016622 -0.018680 -0.007664
3.79691 10.45895 5.49756 0.011620 0.004976 -0.013976
2.86962 9.41884 5.36421 -0.027347 -0.031233 -0.021399
2.78882 8.71804 4.17452 0.008330 0.012385 0.008680
4.43363 12.25847 7.01635 -0.047005 0.028202 0.020098
5.82128 12.35971 7.04816 0.006080 -0.045180 -0.019622
6.43580 0.01753 7.62107 0.000119 0.040631 0.017874
5.62394 1.02504 8.14565 0.028197 -0.030716 -0.019336
4.23200 0.93137 8.06983 -0.018458 0.035698 0.015014
3.62459 13.28127 7.50074 0.002452 -0.053138 -0.025857
7.17459 2.04725 9.84075 0.011057 0.028100 0.010015
7.28983 3.41515 10.41479 -0.027210 -0.019624 -0.035211
6.32858 4.22770 9.80594 0.002168 -0.010887 -0.001176
5.64616 3.43223 8.76588 0.013884 0.010492 0.004772
6.11921 5.55636 10.15919 -0.016802 0.013626 -0.011896
6.99145 6.03748 11.12507 0.031186 0.016161 0.039731
7.97303 5.23249 11.70901 -0.007693 0.010100 0.009160
8.14791 3.88995 11.39815 0.019090 -0.014587 0.021479
8.82361 6.08500 12.56309 -0.015892 -0.005762 -0.000799
7.18178 7.42906 11.61234 -0.013719 -0.026140 -0.016748
9.23909 8.53995 12.55565 0.015273 0.021754 0.010591
10.24422 8.47826 0.05634 -0.019465 -0.010284 0.002248
11.23382 9.44946 0.08455 0.040336 0.038979 -0.004576
11.20110 10.50420 12.64627 0.001870 0.000032 -0.010457
10.16357 10.61062 11.72046 0.039154 0.023248 -0.001211
9.18350 9.62683 11.66837 -0.019850 -0.014216 -0.009909
12.55158 11.94338 0.42505 -0.003263 0.020346 0.009956
0.41983 12.10498 0.80110 0.016093 0.001628 -0.012980
0.73741 12.50093 2.10500 -0.001491 0.009715 0.033502
13.17657 12.76817 2.99638 0.025754 -0.002835 -0.001180
11.84300 12.74604 2.56603 -0.002292 0.004048 0.015980
11.52457 12.31917 1.29386 0.012952 -0.003393 -0.028794
12.52339 12.28451 5.29012 0.007040 -0.026691 -0.016299
12.57660 12.99997 6.57012 -0.014235 0.004211 0.021800
0.19352 0.48373 6.50486 0.000728 0.006544 0.022178
0.67657 0.53695 5.08032 0.022816 0.015603 -0.030562
0.61301 1.17358 7.64003 -0.016616 -0.015388 0.001477
13.31526 0.93439 8.79042 0.009100 -0.015953 -0.034972
12.15122 0.17069 8.76549 -0.013104 -0.018040 -0.015947
11.75231 12.85901 7.67570 0.023861 0.014795 -0.007513
11.45462 0.27650 10.06006 0.030698 0.017867 0.005274
0.04594 1.49337 10.20445 -0.019649 -0.026873 -0.003635
11.92052 1.44416 12.21778 -0.024392 -0.008242 0.002064
10.56990 1.46000 12.61500 0.018023 0.003027 0.009190
10.20530 1.90508 0.41428 -0.010453 -0.003511 -0.014393
11.17674 2.36813 1.30295 -0.000418 0.010550 -0.003542
12.52265 2.33277 0.92867 -0.024345 -0.004274 -0.003751
12.89524 1.86228 13.14263 0.004354 0.007091 0.022791
9.77818 3.36192 3.06323 -0.001052 0.001670 -0.031679
8.83025 4.00756 2.26200 -0.015102 0.008790 0.013604
7.76356 4.69032 2.85417 -0.001239 0.005834 -0.012966
7.63326 4.73344 4.24034 -0.014965 0.011941 0.037802
8.57755 4.07123 5.03842 0.002297 0.000934 -0.014070
9.63791 3.38476 4.45862 -0.006426 0.007734 0.019077
5.39373 5.36105 5.40674 -0.021118 -0.075080 -0.035963
5.11796 6.50386 6.35330 -0.030001 0.006181 0.027968
6.22761 7.35781 6.34433 -0.001090 0.015287 0.013462
7.17249 6.86785 5.31546 0.029487 0.004968 -0.016309
6.37228 8.43851 7.21328 -0.021755 -0.018369 -0.005305
5.30167 8.64809 8.07324 0.032071 -0.004859 -0.035496
4.14721 7.86358 8.03208 -0.005874 -0.015309 -0.018518
4.02406 6.75898 7.18369 0.020270 0.018933 -0.000440
3.14287 8.48983 8.94139 -0.025105 0.003160 0.000244
5.10322 9.74909 9.04754 0.012359 0.041457 0.031703
3.03529 10.78303 10.01509 -0.016003 -0.028271 -0.027885
1.67086 10.93801 9.74355 -0.006389 0.050483 0.010068
0.99985 12.10801 10.09558 0.000381 -0.041084 -0.028231
1.70146 13.18874 10.63605 0.019691 0.023096 0.013825
3.03141 12.99081 11.02516 0.008198 -0.047186 -0.023501
3.69063 11.79253 10.74113 -0.003988 0.044245 0.008008
1.48332 3.64531 10.05633 0.001241 -0.001255 -0.019161
0.08414 3.06815 10.20784 0.026097 0.000461 -0.013195
12.55775 3.56066 9.21916 -0.014167 0.001623 0.006045
12.95395 4.27667 8.14107 0.018306 0.007270 -0.013134
0.89372 4.53101 7.86310 0.006237 -0.006894 0.027023
1.85009 4.18502 8.75615 -0.030316 0.020695 -0.017211
11.06407 5.84391 7.92966 0.002159 0.006502 -0.008588
10.85517 6.96980 7.01357 -0.027113 0.035561 0.021921
11.49938 6.68466 5.80107 0.001686 0.010886 0.005866
12.28895 5.43993 5.98980 -0.002988 0.013617 0.011973
11.37180 7.51176 4.68717 -0.006027 0.008978 0.003428
10.61121 8.65836 4.90177 0.022804 -0.024455 -0.013958
10.08909 8.99026 6.15360 -0.005919 0.001886 -0.003655
10.16910 8.15246 7.25410 0.006109 -0.002547 0.009824
9.31039 10.23888 6.02829 -0.006330 0.005962 0.002837
10.07616 9.64231 3.92317 -0.012284 0.012701 0.000973
8.58729 11.67419 4.14590 0.011121 -0.016602 0.019057
7.79227 11.56412 3.00063 -0.011423 0.018942 -0.003829
6.99573 12.63550 2.59046 0.031379 -0.036989 0.012572
7.02953 0.35100 3.33818 -0.002291 0.003491 -0.003725
7.86854 0.47522 4.45096 0.034903 -0.042312 0.016442
8.63103 12.88524 4.84984 -0.019847 0.016242 -0.011108
5.57829 1.71462 1.94420 -0.014226 -0.000797 0.032518
4.38994 2.44480 2.04916 0.028877 -0.020450 0.007277
3.74854 2.85728 0.88375 -0.006575 0.007363 0.019732
4.27350 2.53845 13.09900 0.016751 -0.013640 -0.005173
5.45738 1.80511 13.01821 -0.024051 0.013730 0.004301
6.12852 1.40065 0.70012 0.021009 -0.019366 0.007575
12.04247 6.85149 10.95243 0.000960 0.029937 -0.010732
3.37699 8.48370 1.83580 0.012552 0.009446 0.010444
6.18241 2.13436 8.83165 0.001228 0.013223 -0.005217
8.38259 7.42042 12.36419 -0.011145 0.006737 0.009937
13.35629 12.98175 4.39494 0.005430 0.007387 0.005423
12.28060 1.02139 10.90359 -0.033627 -0.027385 0.008276
6.70728 5.61252 4.89881 -0.005595 0.016539 0.011753
3.74287 9.65834 9.47966 0.005518 0.017344 -0.005521
12.03384 5.00937 7.33704 0.022378 -0.005291 0.007914
9.28437 10.55400 4.66576 -0.009294 0.002189 -0.001075
3.75332 11.08455 6.71831 0.010387 0.006883 -0.005701
12.15976 4.83514 12.11227 -0.010875 -0.003724 -0.007300
12.51017 8.95479 10.07465 0.012438 -0.027909 0.025865
3.08204 6.23331 2.43917 -0.008740 0.017524 -0.012191
3.29848 10.48658 0.60651 0.005889 -0.002562 0.017867
12.22979 11.44923 12.63963 -0.019936 -0.013867 -0.015105
7.75849 1.03321 10.18019 0.023888 -0.045113 0.024403
4.79025 3.80953 7.97791 -0.039044 0.007028 -0.041311
9.74349 5.72337 13.27833 0.042542 -0.009566 0.034856
6.46860 8.39840 11.40244 -0.022789 0.031154 -0.011836
10.92516 2.74494 2.61542 0.024346 -0.006222 -0.013328
11.91582 11.24889 5.04906 0.045871 0.074060 0.015967
1.50534 1.27399 4.57619 -0.051338 -0.051118 0.039770
10.31096 13.28558 10.31096 0.008769 0.009437 -0.014475
2.24666 3.71437 11.02601 0.016867 0.008867 -0.006205
1.23370 1.00854 10.84083 -0.014994 0.002229 -0.012847
4.69344 4.41187 5.11709 0.058716 0.087987 0.025952
8.16735 7.42751 4.87279 -0.088203 -0.040692 0.029929
2.00288 8.09065 9.15306 0.051718 0.008420 -0.014310
5.91703 10.58805 9.39067 -0.072776 -0.059922 -0.025397
6.19925 1.42209 3.14707 -0.012833 0.013493 -0.012945
10.50988 5.63694 9.00765 -0.013760 -0.008967 0.019504
13.04068 4.87610 5.21464 0.002431 0.000460 -0.023956
8.75416 10.85734 6.93264 0.002573 -0.009105 0.014502
10.21762 9.66081 2.71571 0.003156 0.000021 -0.023174
1.32696 9.91264 11.91896 0.019830 0.008797 0.016449
1.02690 5.26243 0.46597 -0.018227 0.002634 -0.017520
5.20520 10.35101 2.41059 -0.005502 0.002919 0.020478
5.36010 11.61554 4.54469 0.010058 0.009591 0.007643
2.19140 9.20293 6.19092 0.006943 -0.001558 -0.017371
2.04853 7.92685 4.05857 -0.002818 0.000300 -0.004838
6.46472 11.55287 6.70232 -0.013400 0.017009 0.008507
7.51933 0.07240 7.70844 0.007799 0.016903 0.014467
3.60761 1.71431 8.49552 0.017855 -0.017146 -0.006267
2.54687 13.14016 7.49372 -0.000054 -0.011765 -0.005621
5.35719 6.17652 9.69006 -0.003194 -0.008128 -0.013294
8.92684 3.28092 11.85705 0.002000 0.010942 0.010704
10.26777 7.66762 0.77682 -0.007966 0.012499 -0.009570
12.01007 9.40321 0.84717 -0.000469 0.012798 -0.012055
10.11795 11.46081 11.04232 0.013213 -0.009552 0.005549
8.37964 9.71751 10.93815 0.011889 -0.013931 0.010277
1.21623 11.84387 0.10393 -0.000256 0.003870 0.010706
1.77933 12.53197 2.42387 0.011394 0.001093 0.013802
11.04553 13.03941 3.24830 0.003411 -0.000058 -0.000843
10.48513 12.25128 0.97623 0.004679 0.000148 -0.007688
1.47667 1.83600 7.60847 0.005465 -0.002752 0.003041
10.88914 12.19172 7.70722 -0.000989 -0.000220 -0.002351
9.80316 1.08952 11.93745 -0.008693 -0.004639 -0.003362
9.15716 1.86818 0.71069 0.005693 -0.002867 -0.012322
13.28166 2.64958 1.64522 0.008702 0.003153 0.009329
0.48269 1.85604 12.88697 -0.007154 0.000285 0.010504
8.96076 4.04504 1.18437 -0.002997 0.001941 -0.020415
7.04659 5.22541 2.22987 -0.001285 0.000721 -0.008866
8.48807 4.11821 6.12555 -0.003508 0.001005 0.021227
10.38673 2.87891 5.07031 -0.005123 0.006336 0.003763
7.24720 9.08850 7.22121 -0.011987 0.003489 0.008075
3.12825 6.14239 7.16672 -0.001244 -0.006081 -0.008684
1.09594 10.13797 9.28642 -0.016124 -0.022729 -0.014421
13.40067 12.09920 9.93536 0.012106 -0.016248 -0.009940
3.59367 0.32110 11.54177 0.007866 0.010231 0.006611
4.73053 11.67223 11.03401 -0.011940 0.014578 0.001976
13.22144 3.33325 11.21660 -0.002201 0.004644 0.013282
11.50037 3.39708 9.42381 0.006847 -0.008513 0.010801
1.16769 5.00785 6.92196 -0.000393 0.000456 -0.012232
2.90298 4.39783 8.57782 0.011497 0.001136 -0.018139
11.80767 7.26049 3.71979 -0.010973 0.013315 -0.014121
9.71750 8.39925 8.21572 0.008613 -0.017215 -0.002174
7.77332 10.62642 2.44631 -0.012321 -0.005104 -0.011635
6.34115 12.52127 1.72820 -0.003306 -0.010107 -0.012788
7.85265 1.41087 5.00561 0.006700 0.004922 0.009337
9.26158 12.97945 5.73147 -0.001260 0.007624 0.009312
3.99995 2.69297 3.03687 0.005568 0.001017 0.020117
2.82849 3.43977 0.96034 0.018119 -0.001385 0.009046
5.87608 1.52763 12.05140 0.004060 -0.003576 -0.023016
7.06446 0.84907 0.62320 0.002238 -0.003167 -0.007085
11.25818 6.60200 10.34124 0.003123 -0.013025 0.008078
3.75509 2.86545 12.20005 -0.008947 -0.001993 -0.011143
-----------------------------------------------------------------------------------
total drift: -0.021582 -0.057265 0.038894
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4868517079 eV
energy without entropy= -1428.5361014265 energy(sigma->0) = -1428.50326828
d Force = 0.2656324E-02[-0.291E-02, 0.823E-02] d Energy = 0.2666962E-02-0.106E-04
d Force = 0.5822191E+01[ 0.580E+01, 0.585E+01] d Ewald = 0.5822185E+01 0.671E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002667 1 .order -0.002656 -0.008225 0.002912
(g-gl).g = 0.210E-01 g.g = 0.211E-01 gl.gl = 0.191E-01
g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.175E-03
gamma = 1.09901
trial = 0.38568
opt step = 0.28483 (harmonic = 0.28483) maximal distance =0.00181474
next E = -1428.487222 (d E = -0.00304)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2578710E-03 (-0.6434551E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5069682 magnetization
free energy = -0.142848711110E+04 energy without entropy= -0.142853623144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1286011E-03 (-0.1820255E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5069591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
0.8526
free energy = -0.142848723970E+04 energy without entropy= -0.142853650009E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1936805E-04 (-0.6358439E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5071339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
0.9452 1.5245
free energy = -0.142848722034E+04 energy without entropy= -0.142853641899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1436194E-05 (-0.4554939E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5071339 magnetization
free energy = -0.142848721890E+04 energy without entropy= -0.142853646766E+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 -57.1246 2 -55.2131 3 -55.2329 4 -57.1521 5 -55.0748
6 -55.2781 7 -55.2945 8 -55.1798 9 -57.2170 10 -57.2376
11 -55.3224 12 -54.4069 13 -54.2894 14 -55.8377 15 -54.3425
16 -54.4605 17 -55.6561 18 -54.2385 19 -54.3380 20 -55.3814
21 -54.3903 22 -54.2286 23 -57.4019 24 -55.5115 25 -55.5088
26 -57.4466 27 -55.4136 28 -55.5184 29 -55.4834 30 -55.3332
31 -57.3825 32 -57.4308 33 -55.3057 34 -54.1067 35 -54.0628
36 -55.4208 37 -53.8670 38 -54.1302 39 -55.5651 40 -54.1303
41 -54.2985 42 -55.2475 43 -54.2599 44 -54.1198 45 -57.2971
46 -55.3234 47 -55.4042 48 -57.2890 49 -55.2697 50 -55.4750
51 -55.2444 52 -55.1891 53 -56.9334 54 -57.4868 55 -55.3613
56 -54.1951 57 -54.2816 58 -55.6901 59 -54.1698 60 -54.2637
61 -55.9701 62 -54.3732 63 -54.5507 64 -55.3975 65 -54.6567
66 -54.5000 67 -57.2093 68 -55.3859 69 -55.3859 70 -57.2737
71 -55.2233 72 -55.3308 73 -55.3764 74 -55.3051 75 -57.3157
76 -57.1685 77 -55.3050 78 -54.1630 79 -54.2174 80 -55.7449
81 -54.1301 82 -54.1834 83 -56.4342 84 -55.0187 85 -55.0185
86 -56.0355 87 -55.1737 88 -54.6102 89 -57.8566 90 -55.5858
91 -55.5932 92 -57.7074 93 -55.3994 94 -55.4286 95 -55.4088
96 -55.3882 97 -57.3346 98 -57.2798 99 -55.4403 100 -54.5320
101 -54.4193 102 -55.8504 103 -54.3019 104 -54.5105 105 -55.4518
106 -53.7799 107 -53.8404 108 -53.6432 109 -53.9699 110 -54.0348
111 -70.2491 112 -70.5940 113 -70.8954 114 -70.8606 115 -70.6729
116 -70.5504 117 -70.5785 118 -70.6789 119 -71.1744 120 -70.7784
121 -77.2384 122 -75.8212 123 -75.7980 124 -75.9189 125 -75.9794
126 -76.8562 127 -76.0754 128 -76.1710 129 -76.1282 130 -76.1363
131 -77.2850 132 -76.0791 133 -75.9256 134 -75.5198 135 -75.7409
136 -77.1741 137 -75.8379 138 -76.0075 139 -76.0001 140 -75.8745
141 -77.1104 142 -76.6772 143 -76.4275 144 -76.0460 145 -75.9678
146 -37.9424 147 -38.0862 148 -37.5949 149 -37.6080 150 -37.7260
151 -37.7404 152 -37.4621 153 -37.4907 154 -37.7287 155 -37.6295
156 -38.3925 157 -38.1989 158 -37.2690 159 -37.4016 160 -36.9440
161 -37.2663 162 -37.3236 163 -37.4111 164 -37.5675 165 -37.4290
166 -38.2725 167 -38.1032 168 -37.2341 169 -37.7020 170 -37.3991
171 -37.4208 172 -37.6058 173 -37.7072 174 -38.0186 175 -37.8496
176 -38.1545 177 -38.2510 178 -37.2575 179 -37.6576 180 -37.3595
181 -37.1891 182 -37.8617 183 -38.0917 184 -38.1736 185 -37.7338
186 -38.3092 187 -38.3417 188 -37.6863 189 -37.7305 190 -37.5833
191 -37.7981 192 -36.8694 193 -37.0260 194 -37.3300 195 -37.5634
196 -39.8288 197 -36.8062
E-fermi : -0.3780 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9696 2.00000
2 -22.6466 2.00000
3 -22.6337 2.00000
4 -22.6129 2.00000
5 -22.5935 2.00000
6 -22.5655 2.00000
7 -22.5235 2.00000
8 -22.5122 2.00000
9 -22.4463 2.00000
10 -22.4194 2.00000
11 -22.3742 2.00000
12 -22.3717 2.00000
13 -22.3266 2.00000
14 -22.2891 2.00000
15 -22.2019 2.00000
16 -22.0830 2.00000
17 -22.0696 2.00000
18 -21.9583 2.00000
19 -21.9086 2.00000
20 -21.8673 2.00000
21 -21.8617 2.00000
22 -21.8385 2.00000
23 -21.7801 2.00000
24 -21.7176 2.00000
25 -21.4761 2.00000
26 -20.2504 2.00000
27 -19.9475 2.00000
28 -19.8888 2.00000
29 -19.8410 2.00000
30 -19.7524 2.00000
31 -19.7152 2.00000
32 -19.7128 2.00000
33 -19.6612 2.00000
34 -19.6176 2.00000
35 -19.3607 2.00000
36 -18.1343 2.00000
37 -18.0947 2.00000
38 -17.9505 2.00000
39 -17.9029 2.00000
40 -17.7307 2.00000
41 -17.2582 2.00000
42 -17.1109 2.00000
43 -17.0960 2.00000
44 -16.9524 2.00000
45 -16.8843 2.00000
46 -16.8253 2.00000
47 -16.7427 2.00000
48 -16.6687 2.00000
49 -16.5757 2.00000
50 -16.3834 2.00000
51 -15.9988 2.00000
52 -15.9368 2.00000
53 -15.8383 2.00000
54 -15.7316 2.00000
55 -15.5989 2.00000
56 -15.3405 2.00000
57 -15.2445 2.00000
58 -15.2413 2.00000
59 -15.0394 2.00000
60 -14.9889 2.00000
61 -14.9670 2.00000
62 -14.7599 2.00000
63 -14.7290 2.00000
64 -14.7016 2.00000
65 -14.3995 2.00000
66 -14.3088 2.00000
67 -14.2680 2.00000
68 -14.1959 2.00000
69 -14.1735 2.00000
70 -14.1558 2.00000
71 -14.0648 2.00000
72 -14.0113 2.00000
73 -13.9713 2.00000
74 -13.9446 2.00000
75 -13.9111 2.00000
76 -13.8546 2.00000
77 -13.6897 2.00000
78 -13.6261 2.00000
79 -13.4685 2.00000
80 -13.3671 2.00000
81 -13.0210 2.00000
82 -12.8988 2.00000
83 -12.8546 2.00000
84 -12.7763 2.00000
85 -12.6396 2.00000
86 -12.5478 2.00000
87 -12.5243 2.00000
88 -12.4873 2.00000
89 -12.4258 2.00000
90 -12.2635 2.00000
91 -12.1495 2.00000
92 -11.9744 2.00000
93 -11.9616 2.00000
94 -11.7241 2.00000
95 -11.6719 2.00000
96 -11.5979 2.00000
97 -11.4370 2.00000
98 -11.4253 2.00000
99 -11.3001 2.00000
100 -11.1989 2.00000
101 -11.1472 2.00000
102 -11.0493 2.00000
103 -11.0200 2.00000
104 -10.9688 2.00000
105 -10.9515 2.00000
106 -10.8762 2.00000
107 -10.8101 2.00000
108 -10.6687 2.00000
109 -10.6298 2.00000
110 -10.5477 2.00000
111 -10.5219 2.00000
112 -10.5099 2.00000
113 -10.3992 2.00000
114 -10.3562 2.00000
115 -10.3123 2.00000
116 -10.2446 2.00000
117 -10.2425 2.00000
118 -10.1822 2.00000
119 -10.1619 2.00000
120 -10.0815 2.00000
121 -10.0335 2.00000
122 -9.9845 2.00000
123 -9.8999 2.00000
124 -9.7777 2.00000
125 -9.6887 2.00000
126 -9.5470 2.00000
127 -9.4466 2.00000
128 -9.3966 2.00000
129 -9.3051 2.00000
130 -9.1985 2.00000
131 -9.1497 2.00000
132 -9.0925 2.00000
133 -9.0718 2.00000
134 -9.0191 2.00000
135 -8.9321 2.00000
136 -8.8381 2.00000
137 -8.7941 2.00000
138 -8.7776 2.00000
139 -8.7685 2.00000
140 -8.6858 2.00000
141 -8.6734 2.00000
142 -8.4470 2.00000
143 -8.3781 2.00000
144 -8.3253 2.00000
145 -8.2612 2.00000
146 -8.1193 2.00000
147 -8.0829 2.00000
148 -8.0624 2.00000
149 -7.9943 2.00000
150 -7.8796 2.00000
151 -7.8428 2.00000
152 -7.8271 2.00000
153 -7.7756 2.00000
154 -7.7586 2.00000
155 -7.6877 2.00000
156 -7.6498 2.00000
157 -7.6055 2.00000
158 -7.5542 2.00000
159 -7.5063 2.00000
160 -7.4009 2.00000
161 -7.3682 2.00000
162 -7.3223 2.00000
163 -7.2750 2.00000
164 -7.1938 2.00000
165 -7.1718 2.00000
166 -7.1358 2.00000
167 -7.1203 2.00000
168 -7.1016 2.00000
169 -7.0949 2.00000
170 -7.0721 2.00000
171 -7.0337 2.00000
172 -7.0099 2.00000
173 -7.0008 2.00000
174 -6.9812 2.00000
175 -6.9392 2.00000
176 -6.9118 2.00000
177 -6.8898 2.00000
178 -6.8680 2.00000
179 -6.8340 2.00000
180 -6.8010 2.00000
181 -6.7898 2.00000
182 -6.7726 2.00000
183 -6.7267 2.00000
184 -6.7169 2.00000
185 -6.6668 2.00000
186 -6.6604 2.00000
187 -6.6348 2.00000
188 -6.6146 2.00000
189 -6.5650 2.00000
190 -6.5493 2.00000
191 -6.4979 2.00000
192 -6.4540 2.00000
193 -6.4342 2.00000
194 -6.4154 2.00000
195 -6.3745 2.00000
196 -6.3553 2.00000
197 -6.3531 2.00000
198 -6.3313 2.00000
199 -6.3113 2.00000
200 -6.2698 2.00000
201 -6.2457 2.00000
202 -6.2036 2.00000
203 -6.1738 2.00000
204 -6.1594 2.00000
205 -6.1236 2.00000
206 -6.1016 2.00000
207 -6.0804 2.00000
208 -6.0757 2.00000
209 -6.0285 2.00000
210 -6.0030 2.00000
211 -5.9835 2.00000
212 -5.9701 2.00000
213 -5.9281 2.00000
214 -5.9223 2.00000
215 -5.8946 2.00000
216 -5.8813 2.00000
217 -5.8668 2.00000
218 -5.8426 2.00000
219 -5.8272 2.00000
220 -5.8021 2.00000
221 -5.7739 2.00000
222 -5.7453 2.00000
223 -5.7324 2.00000
224 -5.6898 2.00000
225 -5.6700 2.00000
226 -5.6609 2.00000
227 -5.6158 2.00000
228 -5.5941 2.00000
229 -5.5534 2.00000
230 -5.5283 2.00000
231 -5.5095 2.00000
232 -5.4977 2.00000
233 -5.4923 2.00000
234 -5.4397 2.00000
235 -5.4276 2.00000
236 -5.3757 2.00000
237 -5.3531 2.00000
238 -5.3314 2.00000
239 -5.3047 2.00000
240 -5.2828 2.00000
241 -5.2599 2.00000
242 -5.2324 2.00000
243 -5.2154 2.00000
244 -5.1872 2.00000
245 -5.1656 2.00000
246 -5.1565 2.00000
247 -5.0949 2.00000
248 -5.0757 2.00000
249 -5.0701 2.00000
250 -5.0506 2.00000
251 -5.0319 2.00000
252 -4.9864 2.00000
253 -4.9538 2.00000
254 -4.9395 2.00000
255 -4.9130 2.00000
256 -4.8955 2.00000
257 -4.8272 2.00000
258 -4.8151 2.00000
259 -4.7904 2.00000
260 -4.7585 2.00000
261 -4.7431 2.00000
262 -4.7100 2.00000
263 -4.6697 2.00000
264 -4.6171 2.00000
265 -4.6045 2.00000
266 -4.5379 2.00000
267 -4.4646 2.00000
268 -4.3747 2.00000
269 -4.3182 2.00000
270 -4.2954 2.00000
271 -4.2726 2.00000
272 -4.1224 2.00000
273 -4.1206 2.00000
274 -4.0907 2.00000
275 -4.0574 2.00000
276 -3.9695 2.00000
277 -3.9662 2.00000
278 -3.8447 2.00000
279 -3.7896 2.00000
280 -3.6864 2.00000
281 -3.5858 2.00000
282 -3.5412 2.00000
283 -3.4288 2.00000
284 -3.4222 2.00000
285 -3.4006 2.00000
286 -3.3831 2.00000
287 -3.2454 2.00000
288 -3.1136 2.00000
289 -3.0412 2.00000
290 -2.9647 2.00000
291 -2.9108 2.00000
292 -2.8830 2.00000
293 -2.8528 2.00000
294 -2.8483 2.00000
295 -2.8224 2.00000
296 -2.7889 2.00000
297 -2.7612 2.00000
298 -2.7306 2.00000
299 -2.7201 2.00000
300 -2.6589 2.00000
301 -2.6137 2.00000
302 -2.6030 2.00000
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304 -2.5366 2.00000
305 -2.4913 2.00000
306 -2.4693 2.00000
307 -2.4501 2.00000
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309 -2.3537 2.00000
310 -2.3476 2.00000
311 -2.3321 2.00000
312 -2.2962 2.00000
313 -2.2782 2.00000
314 -2.2675 2.00000
315 -2.2112 2.00000
316 -2.1951 2.00000
317 -2.1694 2.00000
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327 -1.7513 2.00000
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343 -0.6998 2.04534
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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 8.420 -0.008 0.004
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.133 -4.362 -0.449 -0.027 -0.311 -0.105 -0.003 -0.069
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-0.449 0.284 1.886 -0.200 0.247 0.204 -0.039 0.035
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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 -3807.70727 77.72923 -3007.91816 -191.79563 2259.22437 1113.45612
Hartree 5998.11215 9646.78111 6497.58191 -306.74062 1151.34082 204.28430
E(xc) -2772.52486 -2774.41539 -2772.22844 0.91352 5.79716 4.86937
Local -10825.30789-18451.06835-12183.01928 523.88505 -3339.27188 -1238.51100
n-local -1260.06543 -1258.70179 -1257.83961 -8.40626 -0.18392 -5.28908
augment 137.07978 139.32755 140.82841 -0.34128 2.30417 0.27901
Kinetic 11609.76724 11703.65386 11664.01801 -12.99457 -79.72131 -73.91240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3471872 -16.3946976 -18.2780863 4.5202178 -0.5105834 5.1763319
in kB -13.3365468 -10.7458908 -11.9803563 2.9627730 -0.3346614 3.3928224
external PRESSURE = -12.0209313 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.829E+01 0.440E+01 0.602E+02 -.139E-12 -.881E-12 0.188E-12 -.834E+01 -.446E+01 -.602E+02 0.215E-01 0.140E-03 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58375 5.95778 11.86643 -0.014727 -0.006768 -0.006944
0.27882 6.68780 12.46384 0.005878 -0.014602 0.012185
0.36586 7.96354 11.88783 -0.018725 -0.031264 0.003208
12.75579 8.04806 10.85800 -0.021563 -0.020384 -0.000435
1.28818 8.90499 12.32652 0.002017 -0.004259 -0.001692
2.10010 8.48476 13.37330 0.006083 0.002852 -0.010631
2.02725 7.19982 0.45963 0.010785 0.012395 -0.003109
1.11933 6.24935 0.01111 0.008600 -0.003406 0.006943
2.87968 7.16544 1.67585 -0.011373 -0.012544 -0.006049
2.99345 9.31226 0.74509 0.008270 -0.001551 -0.001694
3.63702 9.05704 3.11039 -0.010665 -0.001114 0.021987
4.56958 10.08151 3.25192 0.008267 0.015810 0.014155
4.65250 10.79389 4.44980 -0.005682 -0.003484 -0.000421
3.79708 10.45911 5.49772 -0.000538 -0.009041 -0.019248
2.86967 9.41888 5.36421 -0.016403 -0.018570 -0.016713
2.78916 8.71841 4.17460 -0.001370 -0.000305 0.003788
4.43367 12.25883 7.01648 -0.033169 0.000397 0.007542
5.82144 12.35919 7.04793 0.001893 -0.013425 -0.005035
6.43568 0.01762 7.62113 0.004937 0.012529 0.003748
5.62393 1.02481 8.14562 0.016096 -0.011301 -0.009942
4.23181 0.93181 8.07008 -0.012841 0.008384 0.000857
3.62477 13.28113 7.50072 -0.008994 -0.021014 -0.010563
7.17469 2.04698 9.84078 0.019672 0.009372 0.014804
7.28974 3.41497 10.41458 -0.011333 -0.014680 -0.017738
6.32859 4.22784 9.80604 -0.004101 -0.010876 -0.007909
5.64601 3.43240 8.76588 0.003227 0.013400 -0.005158
6.11899 5.55664 10.15910 -0.002559 0.011030 0.000428
6.99162 6.03772 11.12522 0.014244 0.010862 0.023110
7.97309 5.23245 11.70890 -0.002540 0.006397 0.012535
8.14817 3.88972 11.39824 0.004300 -0.011397 0.008762
8.82376 6.08486 12.56299 -0.003493 -0.007303 0.010108
7.18172 7.42939 11.61222 -0.022158 -0.012249 -0.016502
9.23925 8.53999 12.55558 0.007220 0.016109 0.008032
10.24409 8.47804 0.05629 -0.002260 0.004208 0.005608
11.23391 9.44949 0.08462 0.021318 0.019652 -0.004121
11.20069 10.50390 12.64635 0.018144 0.013182 -0.008430
10.16363 10.61079 11.72052 0.017466 0.006486 -0.006322
9.18334 9.62674 11.66833 -0.003221 0.000153 -0.006768
12.55137 11.94315 0.42506 0.007818 0.019725 0.004894
0.41982 12.10487 0.80085 0.010600 0.005211 -0.001556
0.73728 12.50095 2.10496 0.004776 0.005610 0.021057
13.17656 12.76815 2.99622 0.019227 -0.000190 0.009531
11.84287 12.74611 2.56621 0.000655 -0.000289 0.002576
11.52461 12.31912 1.29382 0.003740 0.000828 -0.016009
12.52360 12.28461 5.29016 0.018202 -0.000319 -0.008719
12.57663 12.99998 6.57028 -0.005711 0.006546 0.009576
0.19347 0.48364 6.50487 -0.003859 0.002604 0.020222
0.67637 0.53677 5.08032 0.002205 -0.002686 -0.016164
0.61254 1.17335 7.64000 -0.002632 -0.006734 0.000662
13.31527 0.93448 8.79035 -0.003461 -0.022332 -0.028533
12.15117 0.17073 8.76548 -0.001953 -0.010379 -0.013514
11.75262 12.85924 7.67568 0.012910 0.008895 -0.002048
11.45498 0.27669 10.06003 0.026578 0.015550 0.004841
0.04569 1.49340 10.20430 -0.013359 -0.023815 -0.000656
11.92043 1.44417 12.21778 -0.010976 -0.005877 0.001173
10.57013 1.46012 12.61521 0.005709 -0.002096 -0.000932
10.20533 1.90506 0.41428 -0.007521 0.000206 -0.005369
11.17690 2.36804 1.30294 -0.011220 0.009588 -0.002943
12.52247 2.33265 0.92841 -0.012339 0.000241 0.006094
12.89524 1.86227 13.14258 0.002561 0.004607 0.016067
9.77845 3.36172 3.06308 -0.010018 0.006870 -0.012520
8.83021 4.00754 2.26212 -0.008548 0.006092 -0.001553
7.76340 4.69037 2.85390 -0.000702 0.005260 0.001187
7.63325 4.73335 4.24035 -0.018068 0.014942 0.025934
8.57761 4.07110 5.03831 0.000041 0.003145 -0.001283
9.63807 3.38458 4.45888 -0.000877 0.005332 0.002639
5.39380 5.36128 5.40665 0.005286 -0.036511 -0.020853
5.11784 6.50402 6.35345 -0.012586 0.005865 0.017021
6.22762 7.35780 6.34434 -0.007240 0.007869 0.010623
7.17241 6.86783 5.31540 0.002036 -0.011866 -0.004512
6.37204 8.43823 7.21324 -0.009055 -0.010481 -0.006708
5.30184 8.64800 8.07311 0.015003 -0.005442 -0.025028
4.14728 7.86357 8.03221 0.001900 -0.007535 -0.017374
4.02443 6.75928 7.18379 0.002402 0.010481 0.001822
3.14311 8.48994 8.94150 -0.008557 0.008411 -0.003196
5.10323 9.74890 9.04757 -0.012271 0.015100 0.018180
3.03527 10.78279 10.01521 -0.006993 -0.011197 -0.018804
1.67091 10.93850 9.74392 -0.002889 0.015967 -0.004447
0.99985 12.10784 10.09561 -0.002728 -0.005470 -0.014717
1.70141 13.18908 10.63632 0.011743 -0.003026 0.000337
3.03133 12.99034 11.02500 0.007716 -0.016320 -0.010394
3.69073 11.79261 10.74130 -0.005612 0.017797 -0.004851
1.48325 3.64503 10.05632 0.000519 0.002369 -0.014337
0.08401 3.06811 10.20780 0.032533 0.000607 -0.010103
12.55793 3.56075 9.21931 -0.020178 0.006846 -0.007444
12.95396 4.27664 8.14088 0.021687 0.000760 -0.000822
0.89388 4.53090 7.86323 -0.008642 -0.004067 0.019469
1.84991 4.18490 8.75626 -0.016433 0.018449 -0.012107
11.06400 5.84389 7.92955 0.000036 0.006647 -0.002791
10.85494 6.96987 7.01356 -0.017823 0.025324 0.017877
11.49942 6.68437 5.80112 -0.000769 0.016212 0.003648
12.28909 5.43960 5.98981 0.002724 0.011011 0.002561
11.37185 7.51164 4.68720 0.001868 -0.003117 -0.000881
10.61140 8.65810 4.90176 0.010516 -0.007884 -0.009945
10.08898 8.99046 6.15355 -0.000427 -0.008155 0.000211
10.16906 8.15255 7.25419 0.001295 0.004598 0.007922
9.31030 10.23908 6.02838 -0.006794 0.006173 0.002331
10.07623 9.64227 3.92321 -0.010552 0.011219 -0.003735
8.58735 11.67412 4.14594 0.004301 -0.006785 0.013083
7.79217 11.56429 3.00052 0.003023 0.001183 0.006644
6.99584 12.63537 2.59053 0.013528 -0.015264 0.003801
7.02930 0.35127 3.33811 0.011369 -0.012451 0.002939
7.86869 0.47508 4.45100 0.015520 -0.020594 0.005675
8.63094 12.88545 4.84975 -0.005494 -0.005053 -0.003995
5.57811 1.71487 1.94411 -0.000325 -0.010181 0.026857
4.38982 2.44487 2.04905 0.019661 -0.014282 0.010689
3.74809 2.85752 0.88370 0.007290 -0.001123 0.015219
4.27359 2.53842 13.09893 0.000670 -0.003548 -0.003451
5.45735 1.80515 13.01820 -0.010728 0.005521 0.001818
6.12888 1.40048 0.70006 0.007952 -0.011038 0.012597
12.04271 6.85167 10.95242 -0.005165 0.028100 -0.014470
3.37696 8.48355 1.83580 0.011570 0.010735 0.008232
6.18226 2.13431 8.83184 0.003043 0.010498 -0.008827
8.38273 7.42052 12.36389 -0.011833 0.002746 0.013054
13.35628 12.98176 4.39490 0.004747 0.005487 0.003525
12.28072 1.02162 10.90352 -0.037583 -0.029815 0.009500
6.70713 5.61268 4.89851 0.000282 0.013677 0.015266
3.74293 9.65828 9.47989 0.004203 0.014919 -0.009163
12.03386 5.00909 7.33690 0.017595 0.000094 0.008809
9.28437 10.55406 4.66581 -0.006735 -0.000526 -0.001217
3.75355 11.08455 6.71819 0.008188 0.015437 0.003018
12.16017 4.83563 12.11237 -0.018140 -0.018348 -0.005936
12.50997 8.95489 10.07445 0.013877 -0.025523 0.025246
3.08221 6.23325 2.43928 -0.010016 0.016666 -0.012318
3.29829 10.48621 0.60631 0.010367 0.009858 0.018454
12.22955 11.44884 12.63975 -0.018969 -0.010698 -0.014156
7.75893 1.03263 10.18035 0.003961 -0.012734 0.012736
4.78991 3.80994 7.97774 -0.018610 -0.005000 -0.024282
9.74372 5.72294 13.27852 0.022047 0.002210 0.018485
6.46811 8.39893 11.40236 -0.002076 0.004856 -0.006312
10.92541 2.74473 2.61558 0.022472 -0.005067 -0.020017
11.91620 11.24956 5.04913 0.021286 0.032753 0.008064
1.50469 1.27342 4.57631 -0.016146 -0.018930 0.021869
10.31148 13.28576 10.31102 -0.003001 0.004674 -0.012207
2.24643 3.71434 11.02618 0.016536 0.007831 -0.010125
1.23345 1.00847 10.84080 -0.008692 0.007859 -0.009118
4.69418 4.41255 5.11726 0.016645 0.035557 0.010654
8.16692 7.42693 4.87289 -0.048394 -0.014113 0.015192
2.00340 8.09109 9.15310 0.022201 -0.004741 -0.010302
5.91654 10.58745 9.39042 -0.035156 -0.021196 -0.009367
6.19921 1.42228 3.14718 -0.017746 0.017471 -0.016606
10.50983 5.63719 9.00767 -0.009434 -0.011695 0.013990
13.04107 4.87577 5.21451 -0.009683 0.009789 -0.012282
8.75394 10.85766 6.93270 0.006641 -0.014184 0.010122
10.21765 9.66075 2.71567 0.001733 0.000811 -0.015810
1.32670 9.91238 11.91880 0.020993 0.013518 0.015679
1.02716 5.26266 0.46607 -0.019714 -0.000575 -0.017133
5.20495 10.35079 2.41066 -0.000298 0.006292 0.015982
5.35964 11.61511 4.54466 0.013530 0.012375 0.006463
2.19166 9.20313 6.19081 0.001047 -0.004658 -0.012244
2.04901 7.92726 4.05861 -0.006949 -0.003198 -0.004213
6.46504 11.55262 6.70221 -0.012687 0.013686 0.007001
7.51929 0.07202 7.70817 0.006414 0.020333 0.016402
3.60728 1.71456 8.49560 0.017585 -0.014833 -0.004874
2.54690 13.14048 7.49387 0.003261 -0.014590 -0.007229
5.35692 6.17685 9.69003 -0.001569 -0.009829 -0.012551
8.92708 3.28054 11.85707 0.000587 0.013130 0.010227
10.26801 7.66768 0.77690 -0.010363 0.008181 -0.008385
12.00993 9.40296 0.84726 0.003268 0.014546 -0.010126
10.11764 11.46072 11.04227 0.015793 -0.005646 0.004887
8.37972 9.71778 10.93817 0.006917 -0.015730 0.006971
1.21629 11.84384 0.10381 0.000389 0.003229 0.009260
1.77928 12.53193 2.42371 0.009701 0.001483 0.014090
11.04537 13.03945 3.24840 0.003178 0.000319 -0.000332
10.48504 12.25131 0.97636 0.006961 -0.000157 -0.007981
1.47611 1.83563 7.60848 0.010864 0.001699 0.002537
10.88961 12.19208 7.70724 -0.007013 -0.005158 -0.002427
9.80339 1.08963 11.93758 -0.008590 -0.004272 -0.002613
9.15729 1.86826 0.71086 0.003680 -0.003569 -0.013161
13.28143 2.64952 1.64504 0.009144 0.002872 0.008729
0.48261 1.85601 12.88684 -0.005051 0.000679 0.010923
8.96083 4.04505 1.18419 -0.004033 0.001464 -0.010366
7.04623 5.22568 2.22979 0.003235 -0.002680 -0.007243
8.48809 4.11822 6.12569 -0.003164 0.000670 0.013183
10.38717 2.87859 5.07047 -0.010976 0.010300 0.001347
7.24688 9.08814 7.22112 -0.007850 0.006515 0.008244
3.12867 6.14272 7.16681 -0.003828 -0.007914 -0.008703
1.09623 10.13817 9.28657 -0.015015 -0.017824 -0.011912
13.40064 12.09955 9.93556 0.012550 -0.019707 -0.011140
3.59339 0.32094 11.54163 0.008168 0.006764 0.005084
4.73064 11.67191 11.03389 -0.011246 0.017681 0.003940
13.22140 3.33328 11.21653 -0.002423 0.004299 0.014729
11.50049 3.39722 9.42356 0.006071 -0.009146 0.012618
1.16752 5.00780 6.92213 0.003273 0.002038 -0.014796
2.90284 4.39780 8.57804 0.010761 0.001054 -0.017977
11.80794 7.26026 3.71966 -0.014838 0.015775 -0.006853
9.71730 8.39951 8.21588 0.011535 -0.019367 -0.006654
7.77355 10.62627 2.44645 -0.013995 -0.000227 -0.011377
6.34099 12.52149 1.72815 0.001503 -0.011658 -0.007917
7.85246 1.41098 5.00550 0.008636 0.000823 0.008744
9.26169 12.97925 5.73145 -0.004154 0.009590 0.006337
3.99971 2.69307 3.03696 0.009168 -0.001226 0.013516
2.82796 3.43998 0.96029 0.020648 -0.002854 0.008141
5.87631 1.52750 12.05125 -0.000796 -0.000589 -0.016136
7.06494 0.84878 0.62322 -0.003555 0.000392 -0.006564
11.25835 6.60231 10.34127 0.002940 -0.014785 0.008967
3.75489 2.86568 12.19989 -0.002664 -0.006206 -0.004654
-----------------------------------------------------------------------------------
total drift: -0.026850 -0.060340 0.036920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4872188994 eV
energy without entropy= -1428.5364676569 energy(sigma->0) = -1428.50363515
d Force = 0.3639608E-03[-0.337E-04, 0.762E-03] d Energy = 0.3671916E-03-0.323E-05
d Force =-0.1517699E+01[-0.152E+01,-0.152E+01] d Ewald =-0.1517698E+01-0.259E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7602984E-03 (-0.8714715E-02)
number of electron 692.0000041 magnetization
augmentation part 29.5077250 magnetization
free energy = -0.142848798063E+04 energy without entropy= -0.142853730280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1800899E-03 (-0.2368213E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5076058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
0.9311
free energy = -0.142848816072E+04 energy without entropy= -0.142853743409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1639340E-04 (-0.9183049E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5075738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
1.0461 1.6301
free energy = -0.142848814433E+04 energy without entropy= -0.142853741538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4002875E-05 (-0.2979255E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5075738 magnetization
free energy = -0.142848814033E+04 energy without entropy= -0.142853734759E+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 -57.1265 2 -55.2134 3 -55.2328 4 -57.1512 5 -55.0756
6 -55.2789 7 -55.2947 8 -55.1801 9 -57.2173 10 -57.2364
11 -55.3238 12 -54.4083 13 -54.2918 14 -55.8389 15 -54.3445
16 -54.4623 17 -55.6553 18 -54.2368 19 -54.3368 20 -55.3798
21 -54.3887 22 -54.2267 23 -57.4015 24 -55.5125 25 -55.5097
26 -57.4452 27 -55.4144 28 -55.5193 29 -55.4844 30 -55.3339
31 -57.3811 32 -57.4303 33 -55.3049 34 -54.1056 35 -54.0616
36 -55.4211 37 -53.8655 38 -54.1292 39 -55.5665 40 -54.1318
41 -54.2995 42 -55.2491 43 -54.2610 44 -54.1214 45 -57.2985
46 -55.3224 47 -55.4030 48 -57.2901 49 -55.2691 50 -55.4738
51 -55.2435 52 -55.1885 53 -56.9315 54 -57.4866 55 -55.3618
56 -54.1950 57 -54.2809 58 -55.6905 59 -54.1700 60 -54.2645
61 -55.9701 62 -54.3740 63 -54.5510 64 -55.3980 65 -54.6570
66 -54.5005 67 -57.2112 68 -55.3833 69 -55.3836 70 -57.2745
71 -55.2214 72 -55.3287 73 -55.3744 74 -55.3032 75 -57.3167
76 -57.1683 77 -55.3053 78 -54.1638 79 -54.2177 80 -55.7447
81 -54.1308 82 -54.1834 83 -56.4335 84 -55.0196 85 -55.0183
86 -56.0355 87 -55.1735 88 -54.6100 89 -57.8562 90 -55.5859
91 -55.5930 92 -57.7070 93 -55.3990 94 -55.4284 95 -55.4083
96 -55.3873 97 -57.3355 98 -57.2801 99 -55.4417 100 -54.5332
101 -54.4208 102 -55.8503 103 -54.3037 104 -54.5119 105 -55.4492
106 -53.7766 107 -53.8380 108 -53.6400 109 -53.9677 110 -54.0311
111 -70.2501 112 -70.5918 113 -70.8924 114 -70.8573 115 -70.6752
116 -70.5528 117 -70.5805 118 -70.6801 119 -71.1737 120 -70.7797
121 -77.2376 122 -75.8204 123 -75.7991 124 -75.9228 125 -75.9759
126 -76.8563 127 -76.0771 128 -76.1692 129 -76.1265 130 -76.1387
131 -77.2852 132 -76.0802 133 -75.9269 134 -75.5124 135 -75.7391
136 -77.1738 137 -75.8422 138 -76.0096 139 -76.0014 140 -75.8751
141 -77.1091 142 -76.6745 143 -76.4290 144 -76.0488 145 -75.9667
146 -37.9401 147 -38.0875 148 -37.5958 149 -37.6062 150 -37.7273
151 -37.7408 152 -37.4648 153 -37.4907 154 -37.7320 155 -37.6316
156 -38.3940 157 -38.2020 158 -37.2692 159 -37.4022 160 -36.9435
161 -37.2673 162 -37.3259 163 -37.4118 164 -37.5679 165 -37.4314
166 -38.2697 167 -38.0974 168 -37.2322 169 -37.7031 170 -37.3971
171 -37.4212 172 -37.6076 173 -37.7075 174 -38.0180 175 -37.8524
176 -38.1511 177 -38.2477 178 -37.2542 179 -37.6605 180 -37.3577
181 -37.1888 182 -37.8564 183 -38.0960 184 -38.1675 185 -37.7304
186 -38.3119 187 -38.3460 188 -37.6861 189 -37.7304 190 -37.5824
191 -37.7981 192 -36.8682 193 -37.0261 194 -37.3273 195 -37.5641
196 -39.8311 197 -36.8067
E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9664 2.00000
2 -22.6454 2.00000
3 -22.6314 2.00000
4 -22.6120 2.00000
5 -22.5926 2.00000
6 -22.5653 2.00000
7 -22.5230 2.00000
8 -22.5136 2.00000
9 -22.4458 2.00000
10 -22.4222 2.00000
11 -22.3792 2.00000
12 -22.3723 2.00000
13 -22.3292 2.00000
14 -22.2903 2.00000
15 -22.2025 2.00000
16 -22.0833 2.00000
17 -22.0706 2.00000
18 -21.9591 2.00000
19 -21.9123 2.00000
20 -21.8689 2.00000
21 -21.8658 2.00000
22 -21.8481 2.00000
23 -21.7722 2.00000
24 -21.7191 2.00000
25 -21.4725 2.00000
26 -20.2485 2.00000
27 -19.9453 2.00000
28 -19.8857 2.00000
29 -19.8432 2.00000
30 -19.7526 2.00000
31 -19.7155 2.00000
32 -19.7100 2.00000
33 -19.6655 2.00000
34 -19.6203 2.00000
35 -19.3625 2.00000
36 -18.1353 2.00000
37 -18.0939 2.00000
38 -17.9515 2.00000
39 -17.9022 2.00000
40 -17.7305 2.00000
41 -17.2589 2.00000
42 -17.1105 2.00000
43 -17.0955 2.00000
44 -16.9538 2.00000
45 -16.8847 2.00000
46 -16.8256 2.00000
47 -16.7429 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 -3807.19646 77.68227 -3008.70403 -190.69056 2259.04112 1113.20624
Hartree 5998.39663 9646.46533 6497.41506 -306.49714 1151.26115 204.01514
E(xc) -2772.52876 -2774.41832 -2772.23476 0.92150 5.79820 4.87023
Local -10826.03099-18450.59810-12182.19804 522.73560 -3339.00438 -1237.99310
n-local -1260.06683 -1258.71642 -1257.84872 -8.37189 -0.17033 -5.28550
augment 137.07856 139.32733 140.83323 -0.35087 2.30190 0.27790
Kinetic 11609.70266 11703.63926 11664.14059 -13.53204 -79.79459 -74.00188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3461084 -16.3195737 -18.2975890 4.2146006 -0.5669338 5.0890358
in kB -13.3358396 -10.6966509 -11.9931394 2.7624564 -0.3715963 3.3356043
external PRESSURE = -12.0085433 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.400E+02 -.232E+02 0.261E+01 -.441E+02 0.265E+02 -.516E+01 0.415E+01 -.336E+01 0.254E+01 -.144E-03 0.724E-04 -.124E-04
-.240E+02 0.313E+02 -.250E+02 0.283E+02 -.346E+02 0.276E+02 -.428E+01 0.330E+01 -.250E+01 -.155E-03 0.720E-04 0.733E-04
-.282E+01 0.382E+02 -.614E+02 0.296E+01 -.427E+02 0.654E+02 -.142E+00 0.450E+01 -.397E+01 0.191E-04 -.586E-03 0.627E-03
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0.326E+02 -.249E+02 0.330E+02 -.328E+02 0.296E+02 -.367E+02 0.290E+00 -.470E+01 0.370E+01 -.477E-03 0.613E-04 -.355E-03
0.406E+02 -.273E+02 0.347E+02 -.450E+02 0.279E+02 -.386E+02 0.439E+01 -.596E+00 0.392E+01 -.629E-03 0.770E-04 -.410E-03
-.563E+02 0.232E+01 0.157E+02 0.606E+02 -.371E+01 -.194E+02 -.433E+01 0.139E+01 0.370E+01 0.957E-03 -.617E-04 -.884E-04
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0.452E+02 -.287E+02 -.233E+02 -.495E+02 0.302E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 -.801E-03 0.320E-04 0.465E-03
0.752E+02 -.219E+01 0.958E+01 -.808E+02 0.181E+01 -.113E+02 0.560E+01 0.371E+00 0.167E+01 -.889E-03 0.364E-03 0.929E-03
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0.480E+02 0.325E+02 -.634E+01 -.527E+02 -.361E+02 0.656E+01 0.468E+01 0.361E+01 -.228E+00 0.791E-04 -.657E-05 -.623E-03
0.656E+02 0.176E+02 0.127E+02 -.697E+02 -.198E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 -.384E-03 0.495E-03 0.196E-03
0.652E+02 0.123E+02 -.858E+01 -.708E+02 -.125E+02 0.101E+02 0.556E+01 0.224E+00 -.156E+01 -.685E-03 0.184E-03 0.648E-03
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0.113E+02 -.708E+01 0.422E+02 -.105E+02 0.738E+01 -.481E+02 -.761E+00 -.302E+00 0.589E+01 -.388E-03 -.657E-04 0.363E-03
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.504E+02 0.384E+01 -.283E+01 0.331E+01 -.380E-03 -.270E-03 0.383E-03
-.160E+01 0.146E+02 -.593E+02 0.113E+01 -.143E+02 0.650E+02 0.467E+00 -.228E+00 -.569E+01 -.389E-03 -.120E-04 -.455E-03
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0.552E+02 0.318E+02 0.184E+02 -.601E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.988E-01 0.191E-03 0.186E-03 -.296E-03
0.412E+02 0.309E+02 0.388E+02 -.444E+02 -.353E+02 -.412E+02 0.323E+01 0.445E+01 0.244E+01 0.740E-03 0.229E-04 -.208E-03
0.477E+02 0.294E+02 0.114E+02 -.536E+02 -.294E+02 -.122E+02 0.588E+01 0.217E-01 0.828E+00 0.588E-03 0.341E-04 -.260E-03
-.453E+02 -.329E+02 -.475E+02 0.481E+02 0.371E+02 0.503E+02 -.281E+01 -.426E+01 -.280E+01 0.306E-04 -.199E-03 0.684E-04
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0.654E+01 -.260E+02 -.575E+02 -.825E+01 0.276E+02 0.626E+02 0.172E+01 -.165E+01 -.517E+01 -.198E-03 0.767E-03 0.262E-03
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-.414E+02 -.184E+02 0.139E+02 0.471E+02 0.195E+02 -.149E+02 -.577E+01 -.109E+01 0.978E+00 -.729E-04 -.107E-04 -.442E-04
-.409E+02 0.217E+02 0.634E+02 0.432E+02 -.230E+02 -.686E+02 -.234E+01 0.136E+01 0.524E+01 0.150E-03 -.117E-03 0.263E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.139E+01 -.521E+01 -.438E-04 -.165E-03 -.429E-03
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.387E-01 0.503E+01 0.301E+01 -.342E-03 0.434E-03 0.747E-03
0.379E+02 0.214E+02 0.615E+02 -.414E+02 -.220E+02 -.661E+02 0.352E+01 0.621E+00 0.464E+01 -.892E-04 0.619E-03 0.976E-03
-.611E-01 -.461E+02 -.371E+02 -.511E-01 0.512E+02 0.401E+02 0.121E+00 -.506E+01 -.295E+01 -.563E-03 -.250E-03 -.867E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.515E+02 -.334E+01 -.491E+00 -.477E+01 -.495E-03 -.897E-04 -.704E-03
0.379E+02 -.160E+02 -.445E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 0.733E-03 -.181E-03 -.821E-04
0.439E+02 -.295E+02 -.179E+02 -.488E+02 0.326E+02 0.183E+02 0.483E+01 -.309E+01 -.424E+00 0.201E-03 0.140E-03 0.735E-04
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0.562E+02 0.229E+01 0.316E+02 -.618E+02 -.413E+01 -.359E+02 0.559E+01 0.182E+01 0.432E+01 0.621E-03 -.177E-03 0.287E-04
0.954E+01 -.184E+02 0.177E+02 -.125E+02 0.202E+02 -.225E+02 0.290E+01 -.184E+01 0.485E+01 0.421E-03 -.990E-04 0.685E-03
-----------------------------------------------------------------------------------------------
0.842E+01 0.436E+01 0.603E+02 0.235E-11 -.991E-12 -.109E-11 -.843E+01 -.440E+01 -.603E+02 -.850E-02 -.188E-01 -.718E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58331 5.95743 11.86626 -0.014739 -0.015907 -0.000471
0.27874 6.68748 12.46389 0.000562 -0.018843 0.010896
0.36570 7.96311 11.88800 -0.009750 -0.016751 0.004073
12.75547 8.04759 10.85814 -0.001733 -0.023286 0.018225
1.28832 8.90496 12.32654 -0.004309 -0.006087 -0.006358
2.10047 8.48486 13.37322 0.000828 0.002191 -0.014084
2.02734 7.19991 0.45940 0.009839 0.005231 0.000474
1.11943 6.24921 0.01120 0.004053 0.002258 -0.000259
2.87945 7.16525 1.67562 -0.005957 0.021523 -0.014392
2.99374 9.31236 0.74514 0.016057 0.016104 0.004310
3.63692 9.05715 3.11090 -0.000641 0.002862 0.001907
4.56976 10.08182 3.25216 -0.000750 0.004796 0.011241
4.65261 10.79413 4.44990 0.003552 0.006768 0.000346
3.79695 10.45884 5.49727 -0.004737 0.001133 0.006856
2.86934 9.41852 5.36392 -0.008126 -0.002708 -0.000468
2.78890 8.71815 4.17461 -0.007260 -0.008744 -0.002594
4.43306 12.25859 7.01652 0.006452 0.011302 0.006639
5.82136 12.35931 7.04800 -0.019446 -0.002077 0.000377
6.43585 0.01778 7.62115 0.005050 0.002500 -0.000540
5.62422 1.02477 8.14547 -0.006850 -0.001632 -0.005620
4.23171 0.93165 8.06992 0.009622 -0.006624 -0.006061
3.62449 13.28086 7.50055 -0.001160 -0.005419 -0.002607
7.17497 2.04733 9.84102 0.005362 -0.001161 -0.002153
7.28960 3.41483 10.41441 0.001842 -0.002080 -0.001073
6.32851 4.22756 9.80583 -0.002616 0.014345 0.002949
5.64617 3.43252 8.76579 -0.009580 0.003142 -0.020176
6.11910 5.55664 10.15917 0.004712 -0.003697 0.001415
6.99176 6.03774 11.12552 -0.003120 -0.000562 0.005148
7.97301 5.23259 11.70920 0.002066 -0.012681 0.010248
8.14807 3.88968 11.39833 -0.007861 0.002390 0.002063
8.82360 6.08483 12.56324 0.008012 0.001664 0.018939
7.18137 7.42895 11.61201 0.002012 -0.003747 0.001586
9.23927 8.54025 12.55577 0.000887 0.008438 0.005023
10.24414 8.47827 0.05642 0.001772 0.014716 -0.001161
11.23422 9.44982 0.08450 0.011026 0.015568 -0.009627
11.20129 10.50434 12.64615 -0.004774 -0.008709 -0.007335
10.16390 10.61079 11.72037 0.018487 0.001291 0.000032
9.18339 9.62680 11.66824 0.006090 -0.000508 0.000886
12.55165 11.94366 0.42514 0.002532 0.008195 -0.010035
0.42001 12.10504 0.80100 0.005624 0.007563 0.005186
0.73745 12.50103 2.10536 0.008429 0.002766 0.011163
13.17691 12.76816 2.99649 0.000553 -0.001090 -0.000707
11.84297 12.74606 2.56613 0.009549 -0.000536 0.002370
11.52465 12.31917 1.29356 0.011886 0.006319 -0.003930
12.52378 12.28454 5.28998 0.019706 0.014747 0.009029
12.57651 13.00009 6.57034 0.002353 0.006358 0.000347
0.19343 0.48374 6.50522 -0.001116 -0.002579 -0.004683
0.67655 0.53685 5.08003 -0.013145 -0.011011 0.013177
0.61282 1.17339 7.64003 0.004703 -0.000207 -0.000927
13.31520 0.93402 8.78990 0.003529 -0.008824 -0.002490
12.15117 0.17052 8.76525 -0.004387 -0.005482 0.000680
11.75263 12.85924 7.67566 -0.010354 -0.010263 -0.006000
11.45520 0.27683 10.06014 -0.020012 -0.011811 -0.001984
0.04563 1.49296 10.20439 -0.012671 -0.016901 -0.009508
11.92030 1.44406 12.21780 -0.010880 -0.004574 0.011932
10.57007 1.46000 12.61505 -0.000341 -0.000561 0.004242
10.20518 1.90507 0.41419 -0.000567 0.000201 -0.010351
11.17659 2.36827 1.30289 -0.001874 0.003856 -0.012212
12.52237 2.33274 0.92870 -0.008353 0.001116 0.001607
12.89529 1.86236 13.14290 -0.008886 0.000101 0.007140
9.77809 3.36198 3.06296 0.011568 -0.004950 -0.014934
8.83009 4.00766 2.26201 -0.009956 0.006517 0.001392
7.76350 4.69043 2.85411 -0.007111 0.008357 0.008433
7.63294 4.73367 4.24080 -0.001994 0.004945 0.007374
8.57757 4.07124 5.03836 -0.004432 0.005277 0.002233
9.63795 3.38480 4.45875 -0.006549 0.008275 -0.001947
5.39384 5.36048 5.40635 0.020230 0.029266 0.012764
5.11770 6.50401 6.35364 -0.003779 -0.002981 0.004977
6.22748 7.35794 6.34452 -0.006441 -0.011111 -0.003491
7.17250 6.86764 5.31536 -0.032427 -0.005409 0.022547
6.37205 8.43824 7.21315 0.004086 0.002416 -0.003814
5.30199 8.64796 8.07276 -0.006166 0.003226 -0.005178
4.14727 7.86344 8.03181 0.000544 0.010898 -0.001492
4.02422 6.75926 7.18375 -0.004879 -0.002870 -0.003826
3.14279 8.49002 8.94136 0.016356 0.005609 -0.014042
5.10301 9.74930 9.04787 -0.016662 -0.019878 -0.009992
3.03516 10.78276 10.01480 -0.004605 0.001069 -0.009968
1.67083 10.93844 9.74359 -0.010551 0.005606 -0.009756
0.99980 12.10786 10.09533 0.010126 -0.011037 -0.012710
1.70165 13.18880 10.63614 -0.000145 0.012971 0.002829
3.03152 12.99038 11.02493 0.005180 -0.003143 -0.005921
3.69056 11.79287 10.74110 -0.001141 0.002893 -0.009123
1.48331 3.64526 10.05607 0.015620 0.002727 -0.007487
0.08467 3.06814 10.20765 -0.008610 -0.002513 -0.001161
12.55745 3.56081 9.21908 0.016916 -0.001411 0.008949
12.95434 4.27668 8.14100 -0.007681 0.002026 -0.001432
0.89362 4.53090 7.86348 0.005736 0.013675 -0.017940
1.84974 4.18531 8.75597 0.008075 0.012315 0.003147
11.06405 5.84402 7.92957 -0.006071 -0.001058 0.018633
10.85479 6.97027 7.01388 -0.001684 0.004289 0.003859
11.49938 6.68486 5.80115 -0.001749 0.007132 0.017405
12.28904 5.44002 5.98985 -0.000928 0.012059 0.009132
11.37185 7.51166 4.68716 -0.002725 0.004866 -0.000072
10.61145 8.65814 4.90159 0.003303 -0.003241 -0.002159
10.08905 8.99018 6.15359 -0.004170 0.006404 -0.012948
10.16911 8.15257 7.25427 0.000608 0.008195 0.003274
9.31024 10.23905 6.02836 0.005050 -0.010793 -0.001283
10.07600 9.64250 3.92312 -0.002126 0.001865 -0.014166
8.58739 11.67405 4.14614 0.002162 -0.012009 0.005984
7.79229 11.56420 3.00071 -0.001329 -0.002092 -0.001864
6.99600 12.63519 2.59055 0.011977 -0.017534 0.000873
7.02966 0.35087 3.33821 -0.009218 0.013609 -0.004898
7.86886 0.47482 4.45107 0.010020 -0.006225 0.008046
8.63091 12.88522 4.84974 0.002019 0.000531 0.008101
5.57823 1.71452 1.94464 -0.000653 -0.007798 -0.000690
4.39025 2.44457 2.04932 0.003487 -0.004316 0.008458
3.74853 2.85734 0.88400 0.008705 -0.002823 0.011469
4.27354 2.53838 13.09891 0.002298 -0.004350 0.005920
5.45718 1.80522 13.01824 0.001769 -0.003366 0.004507
6.12877 1.40040 0.70032 -0.003756 -0.004853 0.000209
12.04245 6.85204 10.95217 -0.006272 -0.011227 0.006473
3.37718 8.48384 1.83594 0.003516 -0.001077 0.004264
6.18242 2.13453 8.83155 0.008539 0.006039 -0.001982
8.38243 7.42050 12.36433 -0.007832 0.003532 0.008747
13.35637 12.98185 4.39499 0.007620 0.005009 -0.001393
12.27997 1.02093 10.90373 0.004832 -0.007015 0.005863
6.70724 5.61281 4.89899 -0.004153 -0.006329 0.001303
3.74296 9.65859 9.47957 -0.009200 0.006157 -0.005380
12.03416 5.00928 7.33715 0.012134 0.010269 -0.001236
9.28425 10.55401 4.66575 -0.005685 -0.000104 0.002475
3.75354 11.08482 6.71833 -0.003846 -0.016316 -0.020237
12.15957 4.83497 12.11220 -0.007407 0.014188 -0.013834
12.51035 8.95437 10.07503 0.003516 0.005049 -0.002489
3.08192 6.23359 2.43898 -0.004935 -0.009569 0.006637
3.29860 10.48663 0.60677 0.002757 -0.009191 0.014468
12.22938 11.44892 12.63942 0.002674 0.009307 -0.002291
7.75870 1.03280 10.18046 0.011497 -0.019423 0.017316
4.78982 3.80957 7.97743 -0.012543 -0.000305 -0.016204
9.74395 5.72327 13.27871 0.013590 -0.001259 0.012335
6.46841 8.39865 11.40231 -0.019832 0.019576 -0.013175
10.92563 2.74478 2.61512 -0.000763 0.007730 0.003121
11.91632 11.24968 5.04923 0.017541 0.023499 0.002100
1.50485 1.27348 4.57662 -0.007152 -0.011530 0.009888
10.31107 13.28572 10.31076 0.026922 0.016566 -0.019240
2.24688 3.71450 11.02588 0.007940 0.007319 -0.018151
1.23347 1.00866 10.84066 -0.008196 -0.007931 -0.008912
4.69396 4.41271 5.11733 -0.000193 -0.002295 -0.005104
8.16636 7.42708 4.87309 -0.019496 -0.005176 0.000671
2.00343 8.09071 9.15289 0.014003 -0.000430 -0.005188
5.91626 10.58749 9.39043 -0.019098 -0.002644 0.000392
6.19892 1.42246 3.14681 0.014487 -0.012167 0.016315
10.50970 5.63681 9.00790 -0.000391 -0.003895 -0.006854
13.04063 4.87617 5.21438 -0.002013 0.004217 -0.017443
8.75421 10.85719 6.93284 -0.002771 -0.001724 0.017766
10.21766 9.66081 2.71542 -0.001494 0.002684 -0.001829
1.32725 9.91280 11.91919 0.017114 0.003158 0.016155
1.02663 5.26249 0.46570 -0.015834 -0.002808 -0.012217
5.20511 10.35106 2.41089 -0.001173 0.004859 0.015107
5.36019 11.61562 4.54480 0.001272 0.000138 0.007223
2.19150 9.20291 6.19067 0.000895 -0.004233 -0.011835
2.04856 7.92692 4.05850 -0.001599 0.001567 -0.004671
6.46459 11.55303 6.70241 -0.003422 0.001731 0.002125
7.51943 0.07264 7.70865 0.005758 0.016683 0.013867
3.60782 1.71413 8.49546 0.005626 -0.002020 0.001533
2.54694 13.14000 7.49364 -0.006885 -0.013422 -0.006133
5.35708 6.17645 9.68983 -0.004290 -0.004836 -0.013190
8.92693 3.28103 11.85724 0.007062 0.005495 0.013272
10.26766 7.66778 0.77670 -0.007620 0.006470 -0.003669
12.01008 9.40339 0.84702 0.007939 0.013414 -0.005051
10.11813 11.46068 11.04239 0.013854 -0.000332 -0.001199
8.37979 9.71732 10.93828 0.003317 -0.012430 0.002220
1.21625 11.84392 0.10405 0.005900 0.002008 0.005768
1.77948 12.53198 2.42407 0.009564 0.001046 0.013726
11.04553 13.03943 3.24832 0.001910 0.000328 0.000461
10.48523 12.25129 0.97613 0.002938 -0.000439 -0.009393
1.47669 1.83592 7.60852 -0.000057 -0.006717 0.003629
10.88916 12.19174 7.70718 0.007747 0.006303 -0.002653
9.80308 1.08948 11.93745 -0.002970 -0.002974 0.000099
9.15726 1.86814 0.71051 -0.002089 -0.003218 -0.010668
13.28175 2.64961 1.64532 0.000252 0.000459 0.003949
0.48258 1.85604 12.88712 -0.002864 0.000417 0.010611
8.96071 4.04507 1.18414 -0.004869 0.002257 -0.012036
7.04654 5.22545 2.22972 -0.000887 0.000749 -0.008227
8.48802 4.11822 6.12583 -0.001594 0.000098 0.011221
10.38667 2.87899 5.07038 -0.002845 0.004959 0.005367
7.24696 9.08850 7.22132 -0.014342 -0.000199 0.006680
3.12831 6.14235 7.16660 0.004293 -0.000949 -0.007508
1.09577 10.13772 9.28626 -0.006172 -0.005638 -0.005413
13.40088 12.09896 9.93523 0.002504 -0.015152 -0.011248
3.59373 0.32117 11.54182 0.001953 -0.001385 -0.000276
4.73036 11.67244 11.03404 -0.009701 0.014689 0.002719
13.22139 3.33334 11.21684 0.005083 -0.000046 -0.001505
11.50052 3.39696 9.42395 -0.003558 -0.008912 0.011340
1.16769 5.00787 6.92175 -0.005265 -0.007338 0.003792
2.90312 4.39784 8.57757 -0.002308 -0.000443 -0.016392
11.80750 7.26069 3.71963 -0.009376 0.010796 -0.013639
9.71764 8.39899 8.21565 0.003206 -0.012406 0.007265
7.77314 10.62637 2.44615 -0.010896 0.000608 -0.007021
6.34112 12.52113 1.72804 0.003861 -0.010038 -0.004365
7.85274 1.41092 5.00573 0.008248 -0.006360 0.004078
9.26154 12.97955 5.73158 -0.004861 0.006609 0.003915
4.00004 2.69298 3.03713 0.009071 -0.001348 0.013517
2.82869 3.43978 0.96047 0.013148 0.001637 0.010843
5.87614 1.52758 12.05107 -0.001885 0.000257 -0.009637
7.06455 0.84898 0.62309 0.007025 -0.005921 -0.006527
11.25829 6.60184 10.34141 -0.002911 -0.011376 0.001621
3.75498 2.86541 12.19992 -0.007018 -0.002957 -0.007744
-----------------------------------------------------------------------------------
total drift: -0.025345 -0.060244 0.032859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4881403277 eV
energy without entropy= -1428.5373475918 energy(sigma->0) = -1428.50454275
d Force = 0.9183986E-03[ 0.347E-03, 0.149E-02] d Energy = 0.9214283E-03-0.303E-05
d Force = 0.3220041E+00[ 0.320E+00, 0.324E+00] d Ewald = 0.3220041E+00-0.111E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000921 1 .order -0.000918 -0.001490 -0.000347
(g-gl).g = 0.401E-02 g.g = 0.401E-02 gl.gl = 0.211E-01
g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho = 0.334E-03
gamma = 0.18992
trial = 0.36551
opt step = 0.47638 (harmonic = 0.47638) maximal distance =0.00094901
next E = -1428.488190 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4184038E-04 (-0.8030196E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5077689 magnetization
free energy = -0.142848818617E+04 energy without entropy= -0.142853744975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1599770E-04 (-0.2170097E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5077206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
0.9806
free energy = -0.142848820217E+04 energy without entropy= -0.142853743420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1537213E-05 (-0.7703835E-06)
number of electron 692.0000041 magnetization
augmentation part 29.5077206 magnetization
free energy = -0.142848820063E+04 energy without entropy= -0.142853744249E+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 -55.2133 3 -55.2325 4 -57.1514 5 -55.0757
6 -55.2790 7 -55.2948 8 -55.1802 9 -57.2177 10 -57.2362
11 -55.3242 12 -54.4087 13 -54.2927 14 -55.8391 15 -54.3452
16 -54.4629 17 -55.6550 18 -54.2363 19 -54.3366 20 -55.3793
21 -54.3883 22 -54.2264 23 -57.4014 24 -55.5128 25 -55.5099
26 -57.4449 27 -55.4145 28 -55.5195 29 -55.4846 30 -55.3341
31 -57.3806 32 -57.4303 33 -55.3039 34 -54.1049 35 -54.0607
36 -55.4203 37 -53.8645 38 -54.1285 39 -55.5661 40 -54.1318
41 -54.2998 42 -55.2490 43 -54.2611 44 -54.1214 45 -57.2987
46 -55.3218 47 -55.4025 48 -57.2904 49 -55.2689 50 -55.4733
51 -55.2430 52 -55.1882 53 -56.9306 54 -57.4856 55 -55.3616
56 -54.1946 57 -54.2805 58 -55.6904 59 -54.1698 60 -54.2644
61 -55.9702 62 -54.3745 63 -54.5514 64 -55.3983 65 -54.6574
66 -54.5007 67 -57.2122 68 -55.3826 69 -55.3830 70 -57.2751
71 -55.2209 72 -55.3280 73 -55.3738 74 -55.3028 75 -57.3170
76 -57.1684 77 -55.3054 78 -54.1641 79 -54.2177 80 -55.7445
81 -54.1311 82 -54.1834 83 -56.4331 84 -55.0187 85 -55.0185
86 -56.0353 87 -55.1733 88 -54.6100 89 -57.8558 90 -55.5862
91 -55.5931 92 -57.7068 93 -55.3991 94 -55.4285 95 -55.4084
96 -55.3872 97 -57.3359 98 -57.2802 99 -55.4427 100 -54.5336
101 -54.4216 102 -55.8508 103 -54.3046 104 -54.5123 105 -55.4498
106 -53.7763 107 -53.8375 108 -53.6400 109 -53.9675 110 -54.0306
111 -70.2513 112 -70.5904 113 -70.8910 114 -70.8552 115 -70.6762
116 -70.5543 117 -70.5823 118 -70.6807 119 -71.1729 120 -70.7809
121 -77.2368 122 -75.8222 123 -75.7978 124 -75.9235 125 -75.9754
126 -76.8564 127 -76.0776 128 -76.1689 129 -76.1261 130 -76.1387
131 -77.2846 132 -76.0803 133 -75.9275 134 -75.5100 135 -75.7385
136 -77.1727 137 -75.8441 138 -76.0098 139 -76.0025 140 -75.8746
141 -77.1100 142 -76.6742 143 -76.4285 144 -76.0491 145 -75.9666
146 -37.9394 147 -38.0880 148 -37.5963 149 -37.6058 150 -37.7279
151 -37.7412 152 -37.4656 153 -37.4906 154 -37.7330 155 -37.6322
156 -38.3943 157 -38.2029 158 -37.2690 159 -37.4020 160 -36.9430
161 -37.2673 162 -37.3266 163 -37.4121 164 -37.5681 165 -37.4321
166 -38.2687 167 -38.0955 168 -37.2313 169 -37.7033 170 -37.3964
171 -37.4212 172 -37.6082 173 -37.7078 174 -38.0181 175 -37.8534
176 -38.1500 177 -38.2467 178 -37.2532 179 -37.6614 180 -37.3571
181 -37.1888 182 -37.8545 183 -38.0973 184 -38.1655 185 -37.7293
186 -38.3126 187 -38.3473 188 -37.6862 189 -37.7307 190 -37.5824
191 -37.7982 192 -36.8679 193 -37.0260 194 -37.3264 195 -37.5643
196 -39.8319 197 -36.8069
E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9654 2.00000
2 -22.6448 2.00000
3 -22.6302 2.00000
4 -22.6117 2.00000
5 -22.5920 2.00000
6 -22.5650 2.00000
7 -22.5238 2.00000
8 -22.5142 2.00000
9 -22.4454 2.00000
10 -22.4231 2.00000
11 -22.3814 2.00000
12 -22.3722 2.00000
13 -22.3300 2.00000
14 -22.2903 2.00000
15 -22.2029 2.00000
16 -22.0834 2.00000
17 -22.0708 2.00000
18 -21.9593 2.00000
19 -21.9135 2.00000
20 -21.8695 2.00000
21 -21.8670 2.00000
22 -21.8514 2.00000
23 -21.7695 2.00000
24 -21.7196 2.00000
25 -21.4713 2.00000
26 -20.2477 2.00000
27 -19.9445 2.00000
28 -19.8843 2.00000
29 -19.8441 2.00000
30 -19.7527 2.00000
31 -19.7154 2.00000
32 -19.7090 2.00000
33 -19.6672 2.00000
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35 -19.3632 2.00000
36 -18.1358 2.00000
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44 -16.9544 2.00000
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49 -16.5737 2.00000
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51 -15.9979 2.00000
52 -15.9362 2.00000
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54 -15.7309 2.00000
55 -15.5992 2.00000
56 -15.3390 2.00000
57 -15.2449 2.00000
58 -15.2432 2.00000
59 -15.0388 2.00000
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63 -14.7300 2.00000
64 -14.7005 2.00000
65 -14.3999 2.00000
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73 -13.9710 2.00000
74 -13.9458 2.00000
75 -13.9096 2.00000
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91 -12.1484 2.00000
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94 -11.7219 2.00000
95 -11.6742 2.00000
96 -11.5984 2.00000
97 -11.4372 2.00000
98 -11.4254 2.00000
99 -11.3013 2.00000
100 -11.1968 2.00000
101 -11.1476 2.00000
102 -11.0495 2.00000
103 -11.0197 2.00000
104 -10.9691 2.00000
105 -10.9520 2.00000
106 -10.8769 2.00000
107 -10.8108 2.00000
108 -10.6685 2.00000
109 -10.6302 2.00000
110 -10.5473 2.00000
111 -10.5220 2.00000
112 -10.5105 2.00000
113 -10.3988 2.00000
114 -10.3559 2.00000
115 -10.3117 2.00000
116 -10.2456 2.00000
117 -10.2431 2.00000
118 -10.1811 2.00000
119 -10.1626 2.00000
120 -10.0820 2.00000
121 -10.0330 2.00000
122 -9.9835 2.00000
123 -9.8986 2.00000
124 -9.7774 2.00000
125 -9.6879 2.00000
126 -9.5477 2.00000
127 -9.4471 2.00000
128 -9.3964 2.00000
129 -9.3050 2.00000
130 -9.1982 2.00000
131 -9.1498 2.00000
132 -9.0920 2.00000
133 -9.0720 2.00000
134 -9.0186 2.00000
135 -8.9333 2.00000
136 -8.8374 2.00000
137 -8.7932 2.00000
138 -8.7764 2.00000
139 -8.7678 2.00000
140 -8.6855 2.00000
141 -8.6730 2.00000
142 -8.4459 2.00000
143 -8.3780 2.00000
144 -8.3244 2.00000
145 -8.2614 2.00000
146 -8.1183 2.00000
147 -8.0817 2.00000
148 -8.0644 2.00000
149 -7.9938 2.00000
150 -7.8779 2.00000
151 -7.8423 2.00000
152 -7.8266 2.00000
153 -7.7756 2.00000
154 -7.7587 2.00000
155 -7.6871 2.00000
156 -7.6492 2.00000
157 -7.6054 2.00000
158 -7.5537 2.00000
159 -7.5057 2.00000
160 -7.4000 2.00000
161 -7.3676 2.00000
162 -7.3218 2.00000
163 -7.2748 2.00000
164 -7.1935 2.00000
165 -7.1714 2.00000
166 -7.1358 2.00000
167 -7.1201 2.00000
168 -7.1012 2.00000
169 -7.0954 2.00000
170 -7.0748 2.00000
171 -7.0332 2.00000
172 -7.0100 2.00000
173 -7.0003 2.00000
174 -6.9811 2.00000
175 -6.9387 2.00000
176 -6.9114 2.00000
177 -6.8894 2.00000
178 -6.8677 2.00000
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180 -6.8006 2.00000
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183 -6.7264 2.00000
184 -6.7167 2.00000
185 -6.6668 2.00000
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187 -6.6352 2.00000
188 -6.6136 2.00000
189 -6.5643 2.00000
190 -6.5495 2.00000
191 -6.4983 2.00000
192 -6.4541 2.00000
193 -6.4343 2.00000
194 -6.4156 2.00000
195 -6.3748 2.00000
196 -6.3555 2.00000
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198 -6.3315 2.00000
199 -6.3120 2.00000
200 -6.2705 2.00000
201 -6.2458 2.00000
202 -6.2037 2.00000
203 -6.1734 2.00000
204 -6.1604 2.00000
205 -6.1240 2.00000
206 -6.1016 2.00000
207 -6.0821 2.00000
208 -6.0759 2.00000
209 -6.0283 2.00000
210 -6.0035 2.00000
211 -5.9841 2.00000
212 -5.9705 2.00000
213 -5.9285 2.00000
214 -5.9220 2.00000
215 -5.8947 2.00000
216 -5.8813 2.00000
217 -5.8672 2.00000
218 -5.8432 2.00000
219 -5.8279 2.00000
220 -5.8022 2.00000
221 -5.7736 2.00000
222 -5.7453 2.00000
223 -5.7319 2.00000
224 -5.6903 2.00000
225 -5.6701 2.00000
226 -5.6606 2.00000
227 -5.6154 2.00000
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230 -5.5286 2.00000
231 -5.5095 2.00000
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234 -5.4403 2.00000
235 -5.4279 2.00000
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238 -5.3318 2.00000
239 -5.3069 2.00000
240 -5.2832 2.00000
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242 -5.2319 2.00000
243 -5.2159 2.00000
244 -5.1874 2.00000
245 -5.1645 2.00000
246 -5.1564 2.00000
247 -5.0957 2.00000
248 -5.0763 2.00000
249 -5.0690 2.00000
250 -5.0505 2.00000
251 -5.0319 2.00000
252 -4.9855 2.00000
253 -4.9536 2.00000
254 -4.9394 2.00000
255 -4.9131 2.00000
256 -4.8943 2.00000
257 -4.8270 2.00000
258 -4.8150 2.00000
259 -4.7896 2.00000
260 -4.7584 2.00000
261 -4.7444 2.00000
262 -4.7097 2.00000
263 -4.6705 2.00000
264 -4.6176 2.00000
265 -4.6043 2.00000
266 -4.5379 2.00000
267 -4.4639 2.00000
268 -4.3743 2.00000
269 -4.3179 2.00000
270 -4.2947 2.00000
271 -4.2721 2.00000
272 -4.1224 2.00000
273 -4.1202 2.00000
274 -4.0907 2.00000
275 -4.0568 2.00000
276 -3.9688 2.00000
277 -3.9661 2.00000
278 -3.8444 2.00000
279 -3.7891 2.00000
280 -3.6859 2.00000
281 -3.5858 2.00000
282 -3.5411 2.00000
283 -3.4281 2.00000
284 -3.4211 2.00000
285 -3.4011 2.00000
286 -3.3831 2.00000
287 -3.2433 2.00000
288 -3.1132 2.00000
289 -3.0400 2.00000
290 -2.9656 2.00000
291 -2.9113 2.00000
292 -2.8826 2.00000
293 -2.8521 2.00000
294 -2.8483 2.00000
295 -2.8230 2.00000
296 -2.7890 2.00000
297 -2.7609 2.00000
298 -2.7308 2.00000
299 -2.7197 2.00000
300 -2.6588 2.00000
301 -2.6130 2.00000
302 -2.6031 2.00000
303 -2.5767 2.00000
304 -2.5369 2.00000
305 -2.4915 2.00000
306 -2.4698 2.00000
307 -2.4502 2.00000
308 -2.3715 2.00000
309 -2.3550 2.00000
310 -2.3484 2.00000
311 -2.3323 2.00000
312 -2.2971 2.00000
313 -2.2780 2.00000
314 -2.2685 2.00000
315 -2.2116 2.00000
316 -2.1962 2.00000
317 -2.1693 2.00000
318 -2.0524 2.00000
319 -1.9655 2.00000
320 -1.9151 2.00000
321 -1.8767 2.00000
322 -1.8372 2.00000
323 -1.8268 2.00000
324 -1.7964 2.00000
325 -1.7836 2.00000
326 -1.7702 2.00000
327 -1.7522 2.00000
328 -1.7217 2.00000
329 -1.6714 2.00000
330 -1.6258 2.00000
331 -1.6198 2.00000
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333 -1.5314 2.00000
334 -1.4862 2.00000
335 -1.4744 2.00000
336 -1.4477 2.00000
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338 -1.3908 2.00000
339 -1.3634 2.00000
340 -1.2943 2.00000
341 -1.1870 2.00000
342 -0.8750 2.00247
343 -0.6995 2.04541
344 -0.6273 2.07077
345 -0.5369 1.97745
346 -0.5135 1.90390
347 0.5164 -0.00000
348 0.6079 -0.00000
349 0.8107 -0.00000
350 0.8692 -0.00000
351 1.0451 -0.00000
352 1.1704 -0.00000
353 1.6272 -0.00000
354 1.6474 -0.00000
355 1.7950 -0.00000
356 1.8190 -0.00000
357 1.8727 -0.00000
358 1.9351 -0.00000
359 1.9530 -0.00000
360 2.1377 -0.00000
361 2.1998 -0.00000
362 2.7046 -0.00000
363 2.9404 -0.00000
364 3.0390 -0.00000
365 3.0516 -0.00000
366 3.1010 -0.00000
367 3.1917 -0.00000
368 3.2193 -0.00000
369 3.2481 -0.00000
370 3.3273 -0.00000
371 3.3414 -0.00000
372 3.3812 -0.00000
373 3.4073 -0.00000
374 3.5036 -0.00000
375 3.5689 -0.00000
376 3.5700 -0.00000
377 3.6160 -0.00000
378 3.6375 -0.00000
379 3.7171 -0.00000
380 3.8049 -0.00000
381 3.8394 -0.00000
382 4.0163 -0.00000
383 4.0974 -0.00000
384 4.2015 -0.00000
385 4.4263 -0.00000
386 4.5859 -0.00000
387 4.6289 -0.00000
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389 4.6731 -0.00000
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391 4.7515 -0.00000
392 4.7916 -0.00000
393 4.8242 -0.00000
394 4.8471 -0.00000
395 4.8943 -0.00000
396 4.9631 0.00000
397 4.9805 0.00000
398 5.0093 0.00000
399 5.0310 0.00000
400 5.0579 0.00000
401 5.0737 0.00000
402 5.1197 0.00000
403 5.1279 0.00000
404 5.1599 0.00000
405 5.2479 0.00000
406 5.2766 0.00000
407 5.4034 0.00000
408 5.4506 0.00000
409 5.4999 0.00000
410 5.5650 0.00000
411 5.6374 0.00000
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413 5.7405 0.00000
414 5.8314 0.00000
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417 6.0189 0.00000
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419 6.1790 0.00000
420 6.2080 0.00000
421 6.2494 0.00000
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423 6.3601 0.00000
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431 6.7293 0.00000
432 6.7509 0.00000
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446 7.2031 0.00000
447 7.2273 0.00000
448 7.2610 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 8.395
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
9.120 -4.355 -0.448 -0.027 -0.310 -0.105 -0.003 -0.069
-4.355 2.231 0.284 0.050 0.238 0.067 0.002 0.045
-0.448 0.284 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.027 0.050 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.310 0.238 0.247 0.208 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.069 0.045 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 -3807.04144 77.66849 -3008.94206 -190.35521 2258.98560 1113.13054
Hartree 5998.50712 9646.31770 6497.32503 -306.43756 1151.19590 203.93911
E(xc) -2772.53013 -2774.41935 -2772.23680 0.92381 5.79850 4.87051
Local -10826.27954-18450.40101-12181.90795 522.39387 -3338.87700 -1237.83933
n-local -1260.06344 -1258.71531 -1257.84786 -8.36639 -0.16789 -5.28253
augment 137.07818 139.32665 140.83449 -0.35313 2.30130 0.27745
Kinetic 11609.68997 11703.62652 11664.17499 -13.68441 -79.82025 -74.02761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3402084 -16.2972166 -18.3010842 4.1209853 -0.5838435 5.0681338
in kB -13.3319725 -10.6819969 -11.9954303 2.7010963 -0.3826797 3.3219040
external PRESSURE = -12.0031332 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.131E+02 -.760E+02 0.516E+02 0.142E+02 0.782E+02 -.355E+01 -.114E+01 -.225E+01 0.914E-03 0.713E-03 0.142E-04
-.559E+02 0.698E+02 -.959E+02 0.564E+02 -.705E+02 0.965E+02 -.527E+00 0.635E+00 -.572E+00 0.189E-03 0.309E-03 0.710E-04
-.518E+02 -.256E+02 -.191E+02 0.524E+02 0.267E+02 0.189E+02 -.621E+00 -.107E+01 0.220E+00 0.110E-02 0.122E-02 -.196E-04
-.294E+02 -.354E+01 -.404E+01 0.330E+02 0.436E+01 0.669E+01 -.357E+01 -.846E+00 -.263E+01 0.133E-02 0.830E-03 -.125E-03
-.546E+02 -.768E+02 -.553E+01 0.547E+02 0.802E+02 0.388E+01 -.185E+00 -.341E+01 0.164E+01 -.867E-03 -.158E-03 -.437E-03
-.591E+02 -.826E+01 0.204E+01 0.586E+02 0.874E+01 -.318E+01 0.530E+00 -.475E+00 0.113E+01 -.435E-03 0.847E-04 0.740E-03
-.399E+02 0.109E+03 -.434E+02 0.395E+02 -.110E+03 0.431E+02 0.453E+00 0.109E+01 0.275E+00 -.451E-03 0.478E-03 0.530E-03
-.355E+02 0.149E+03 -.124E+03 0.352E+02 -.152E+03 0.126E+03 0.271E+00 0.295E+01 -.117E+01 0.379E-03 0.113E-02 0.585E-03
-.972E+01 0.696E+02 0.269E+02 0.720E+01 -.704E+02 -.303E+02 0.252E+01 0.799E+00 0.346E+01 0.328E-03 0.102E-02 0.762E-03
-.443E+02 0.222E+02 0.219E+02 0.415E+02 -.241E+02 -.248E+02 0.289E+01 0.194E+01 0.287E+01 -.851E-03 -.406E-03 -.105E-03
-.329E+02 0.236E+02 0.760E+01 0.342E+02 -.210E+02 -.204E+01 -.131E+01 -.250E+01 -.557E+01 0.339E-03 0.457E-04 0.134E-03
-.968E+02 -.434E+02 0.116E+03 0.983E+02 0.441E+02 -.117E+03 -.153E+01 -.698E+00 0.129E+01 -.640E-03 -.127E-02 -.209E-03
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0.360E+02 -.295E+01 0.101E+03 -.361E+02 -.276E+00 -.108E+03 0.844E-01 0.323E+01 0.674E+01 -.993E-03 -.689E-03 0.327E-03
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0.632E+02 -.837E+02 0.131E+02 -.646E+02 0.845E+02 -.124E+02 0.145E+01 -.843E+00 -.728E+00 0.461E-03 -.993E-03 -.467E-03
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0.349E+02 -.473E+02 -.112E+02 -.353E+02 0.485E+02 0.115E+02 0.473E+00 -.109E+01 -.344E+00 0.453E-03 0.133E-02 0.298E-03
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0.989E+02 -.192E+02 -.288E+02 -.998E+02 0.192E+02 0.280E+02 0.902E+00 0.125E-01 0.768E+00 -.384E-03 -.148E-03 -.837E-03
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0.802E+02 -.511E+02 -.397E+02 -.816E+02 0.516E+02 0.403E+02 0.142E+01 -.502E+00 -.655E+00 0.870E-03 -.437E-03 0.377E-04
0.130E+03 -.104E+02 -.146E+02 -.132E+03 0.107E+02 0.143E+02 0.215E+01 -.234E+00 0.307E+00 0.640E-03 -.409E-03 0.881E-03
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0.113E+03 0.448E+02 0.793E+02 -.114E+03 -.455E+02 -.796E+02 0.903E+00 0.689E+00 0.315E+00 0.284E-03 0.160E-03 0.628E-03
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0.205E+01 -.257E+02 -.152E+02 -.804E+01 0.291E+02 0.176E+02 0.601E+01 -.347E+01 -.243E+01 0.101E-02 -.709E-03 0.728E-03
0.362E+02 -.375E+02 0.104E+03 -.366E+02 0.381E+02 -.107E+03 0.456E+00 -.543E+00 0.263E+01 0.154E-03 0.200E-03 0.551E-03
0.966E+02 -.623E+02 0.127E+03 -.975E+02 0.632E+02 -.128E+03 0.881E+00 -.922E+00 0.111E+01 -.455E-04 0.176E-03 0.156E-02
0.314E+02 0.403E+02 0.475E+02 -.277E+02 -.442E+02 -.506E+02 -.364E+01 0.388E+01 0.304E+01 0.315E-03 -.356E-03 -.921E-03
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0.556E+02 -.239E+01 0.405E+02 -.572E+02 0.513E+01 -.377E+02 0.166E+01 -.269E+01 -.279E+01 -.136E-03 0.200E-03 -.136E-02
0.828E+02 0.510E+02 0.437E+02 -.839E+02 -.515E+02 -.433E+02 0.109E+01 0.559E+00 -.392E+00 0.141E-03 -.357E-03 -.185E-02
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0.406E+02 -.956E+01 0.200E+02 -.431E+02 0.113E+02 -.169E+02 0.242E+01 -.175E+01 -.306E+01 0.328E-03 0.152E-03 -.779E-03
-.115E+03 -.441E+02 -.478E+01 0.118E+03 0.462E+02 0.472E+01 -.265E+01 -.212E+01 0.664E-01 0.950E-03 0.526E-03 -.528E-03
-.794E+02 0.187E+02 -.190E+02 0.805E+02 -.185E+02 0.186E+02 -.108E+01 -.257E+00 0.350E+00 -.759E-03 0.786E-03 0.110E-02
0.577E+02 0.920E+02 0.170E+00 -.583E+02 -.928E+02 -.897E+00 0.569E+00 0.766E+00 0.729E+00 -.385E-03 0.109E-02 0.792E-03
0.138E+03 0.961E+02 0.389E+02 -.140E+03 -.978E+02 -.391E+02 0.238E+01 0.176E+01 0.197E+00 -.754E-03 -.558E-04 -.781E-03
-.827E+01 0.749E+02 0.327E+01 0.108E+02 -.771E+02 -.596E+01 -.246E+01 0.225E+01 0.267E+01 -.144E-03 0.912E-03 0.605E-03
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-.188E+02 0.116E+01 -.741E+02 0.159E+02 0.416E+01 0.762E+02 0.298E+01 -.532E+01 -.209E+01 -.971E-04 -.882E-04 0.129E-02
0.767E+02 0.648E+02 0.533E+02 -.785E+02 -.664E+02 -.548E+02 0.177E+01 0.163E+01 0.147E+01 -.375E-03 -.824E-03 0.764E-03
0.716E+02 0.622E+02 0.151E+02 -.737E+02 -.631E+02 -.154E+02 0.209E+01 0.819E+00 0.332E+00 0.170E-03 -.568E-03 0.116E-02
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-.472E+02 -.558E+02 0.331E+02 0.442E+02 0.558E+02 -.370E+02 0.298E+01 0.921E-01 0.388E+01 -.728E-03 0.990E-04 0.139E-03
0.214E+01 -.708E+02 -.453E+02 -.151E+01 0.720E+02 0.473E+02 -.645E+00 -.124E+01 -.201E+01 -.136E-02 -.138E-03 0.423E-03
0.118E+03 0.289E+01 0.137E+02 -.120E+03 -.402E+01 -.130E+02 0.202E+01 0.113E+01 -.740E+00 0.122E-02 0.387E-04 0.444E-03
-.207E+02 0.854E+01 0.832E+02 0.244E+02 -.120E+02 -.795E+02 -.368E+01 0.348E+01 -.363E+01 -.416E-03 0.459E-03 -.101E-02
-.832E+02 -.699E+02 0.156E+03 0.848E+02 0.705E+02 -.158E+03 -.159E+01 -.595E+00 0.140E+01 -.247E-03 0.909E-03 -.224E-02
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0.401E+02 -.236E+02 0.556E+02 -.407E+02 0.280E+02 -.581E+02 0.557E+00 -.441E+01 0.250E+01 0.145E-03 0.486E-03 -.902E-03
0.935E+01 -.262E+02 -.196E+02 -.100E+02 0.278E+02 0.195E+02 0.689E+00 -.151E+01 0.496E-01 0.625E-03 -.101E-02 -.803E-03
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-.105E+03 0.537E+02 0.800E+02 0.106E+03 -.544E+02 -.807E+02 -.512E+00 0.727E+00 0.712E+00 -.777E-04 0.300E-03 -.577E-04
-.447E+02 -.322E+01 -.807E+02 0.449E+02 0.292E+01 0.815E+02 -.209E+00 0.318E+00 -.843E+00 0.383E-04 0.288E-03 -.278E-03
0.236E+02 -.374E+02 -.135E+03 -.252E+02 0.383E+02 0.138E+03 0.160E+01 -.867E+00 -.267E+01 -.412E-04 0.668E-03 -.643E-03
-.175E+02 0.212E+02 -.450E+02 0.198E+02 -.248E+02 0.461E+02 -.226E+01 0.361E+01 -.110E+01 0.755E-04 0.320E-03 -.697E-03
-.276E+02 0.707E+02 0.365E+02 0.301E+02 -.737E+02 -.342E+02 -.252E+01 0.303E+01 -.237E+01 0.311E-03 0.826E-04 -.508E-04
0.400E+02 -.329E+02 0.618E+02 -.432E+02 0.378E+02 -.642E+02 0.315E+01 -.490E+01 0.233E+01 0.212E-03 0.180E-03 -.279E-03
0.651E+02 0.824E+02 0.156E+03 -.657E+02 -.840E+02 -.158E+03 0.612E+00 0.163E+01 0.112E+01 0.235E-03 -.708E-03 0.314E-04
0.826E+02 0.473E+02 0.161E+03 -.836E+02 -.482E+02 -.163E+03 0.990E+00 0.832E+00 0.173E+01 -.145E-03 -.138E-02 -.845E-04
0.186E+02 0.137E+02 0.305E+02 -.143E+02 -.192E+02 -.291E+02 -.432E+01 0.550E+01 -.133E+01 0.313E-03 -.362E-04 0.774E-03
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-.448E+02 -.958E+02 -.711E+02 0.457E+02 0.965E+02 0.725E+02 -.901E+00 -.692E+00 -.135E+01 0.101E-02 0.114E-03 0.298E-03
0.632E+02 -.400E+01 0.317E+02 -.673E+02 0.595E+01 -.381E+02 0.404E+01 -.196E+01 0.648E+01 0.250E-03 0.415E-03 -.395E-03
0.112E+03 -.482E+02 -.870E+02 -.114E+03 0.492E+02 0.889E+02 0.187E+01 -.993E+00 -.189E+01 -.192E-02 0.191E-02 0.109E-02
0.108E+03 -.741E+02 -.426E+02 -.109E+03 0.748E+02 0.423E+02 0.980E+00 -.695E+00 0.326E+00 -.164E-02 0.122E-02 0.829E-03
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-----------------------------------------------------------------------------------------------
0.842E+01 0.433E+01 0.604E+02 -.125E-11 -.220E-12 -.409E-12 -.847E+01 -.438E+01 -.604E+02 0.180E-01 -.993E-02 -.927E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58317 5.95732 11.86621 -0.014870 -0.018604 0.001305
0.27871 6.68738 12.46391 -0.000796 -0.020100 0.010578
0.36566 7.96298 11.88805 -0.007625 -0.013006 0.004413
12.75537 8.04744 10.85818 0.003892 -0.023748 0.024016
1.28836 8.90495 12.32655 -0.005503 -0.006173 -0.007456
2.10058 8.48489 13.37319 -0.000371 0.002013 -0.015711
2.02736 7.19994 0.45933 0.010043 0.002680 0.001655
1.11947 6.24916 0.01123 0.002767 0.003653 -0.002473
2.87938 7.16519 1.67556 -0.004975 0.031842 -0.017534
2.99382 9.31239 0.74515 0.018740 0.021367 0.006714
3.63689 9.05718 3.11105 0.002237 0.004000 -0.004287
4.56981 10.08191 3.25224 -0.002800 0.001659 0.010204
4.65265 10.79421 4.44993 0.006301 0.009500 0.000325
3.79691 10.45876 5.49713 -0.005668 0.004491 0.014304
2.86924 9.41842 5.36383 -0.005907 0.001825 0.004058
2.78882 8.71807 4.17462 -0.009148 -0.010613 -0.003676
4.43287 12.25852 7.01654 0.017606 0.014209 0.006630
5.82134 12.35935 7.04802 -0.025428 0.001158 0.001918
6.43590 0.01783 7.62116 0.004962 -0.000234 -0.001743
5.62431 1.02476 8.14542 -0.013418 0.001121 -0.004679
4.23168 0.93161 8.06987 0.016185 -0.010921 -0.008171
3.62440 13.28077 7.50050 0.001006 -0.001016 -0.000436
7.17505 2.04743 9.84109 0.000583 -0.003402 -0.007124
7.28956 3.41479 10.41436 0.005715 0.001381 0.003762
6.32849 4.22747 9.80577 -0.002074 0.021882 0.006037
5.64622 3.43256 8.76576 -0.013055 -0.000457 -0.024876
6.11913 5.55664 10.15919 0.006764 -0.007992 0.001619
6.99180 6.03775 11.12562 -0.008296 -0.003852 0.000122
7.97298 5.23263 11.70929 0.003174 -0.018312 0.009891
8.14804 3.88966 11.39836 -0.011456 0.006331 0.000258
8.82355 6.08482 12.56331 0.011231 0.004848 0.022066
7.18127 7.42881 11.61195 0.009411 -0.001279 0.007139
9.23928 8.54033 12.55582 -0.001162 0.005749 0.004541
10.24416 8.47833 0.05646 0.003306 0.017733 -0.002581
11.23432 9.44992 0.08446 0.008956 0.013709 -0.010784
11.20148 10.50448 12.64608 -0.010820 -0.014450 -0.007045
10.16398 10.61079 11.72032 0.018194 -0.000441 0.000494
9.18341 9.62682 11.66821 0.008800 0.000016 0.002642
12.55174 11.94381 0.42516 0.000470 0.004660 -0.015562
0.42007 12.10509 0.80104 0.005445 0.008963 0.007571
0.73751 12.50106 2.10548 0.010544 0.002038 0.008072
13.17702 12.76816 2.99658 -0.003746 -0.001448 -0.002520
11.84300 12.74604 2.56610 0.011133 -0.000666 0.001981
11.52466 12.31919 1.29349 0.013485 0.008135 0.000665
12.52383 12.28451 5.28992 0.019950 0.019395 0.014804
12.57647 13.00012 6.57035 0.004514 0.006381 -0.002210
0.19342 0.48378 6.50533 -0.000090 -0.003902 -0.011841
0.67660 0.53687 5.07995 -0.017474 -0.013483 0.022339
0.61290 1.17340 7.64004 0.006671 0.001237 -0.001305
13.31518 0.93389 8.78976 0.005723 -0.005022 0.005096
12.15117 0.17046 8.76518 -0.004901 -0.004640 0.004321
11.75263 12.85924 7.67565 -0.017105 -0.015804 -0.007206
11.45527 0.27687 10.06017 -0.034413 -0.019723 -0.003846
0.04561 1.49283 10.20442 -0.011513 -0.015005 -0.012241
11.92026 1.44403 12.21781 -0.011030 -0.004812 0.014229
10.57006 1.45996 12.61500 -0.002781 -0.000230 0.005999
10.20513 1.90508 0.41416 0.000994 0.000237 -0.012184
11.17650 2.36834 1.30288 0.000941 0.002668 -0.014029
12.52234 2.33276 0.92879 -0.006206 0.001197 0.000064
12.89530 1.86238 13.14300 -0.010992 -0.001445 0.005424
9.77798 3.36206 3.06293 0.018050 -0.008569 -0.015446
8.83005 4.00770 2.26198 -0.010495 0.006732 0.002500
7.76353 4.69044 2.85417 -0.008909 0.009379 0.010041
7.63285 4.73377 4.24093 0.003106 0.001858 0.002120
8.57756 4.07129 5.03838 -0.005686 0.006033 0.003445
9.63791 3.38486 4.45871 -0.008372 0.009465 -0.003182
5.39386 5.36023 5.40625 0.024609 0.049297 0.023351
5.11766 6.50401 6.35370 -0.001191 -0.005711 0.001508
6.22744 7.35799 6.34458 -0.006155 -0.016828 -0.007660
7.17253 6.86758 5.31535 -0.042874 -0.003092 0.031107
6.37205 8.43824 7.21312 0.007463 0.006541 -0.003159
5.30203 8.64795 8.07265 -0.012380 0.005799 0.000449
4.14726 7.86340 8.03169 -0.000174 0.016410 0.002991
4.02415 6.75925 7.18374 -0.007009 -0.006528 -0.005625
3.14270 8.49004 8.94132 0.023609 0.004705 -0.017818
5.10294 9.74942 9.04796 -0.017844 -0.030004 -0.018593
3.03513 10.78275 10.01467 -0.004044 0.004729 -0.008060
1.67080 10.93842 9.74349 -0.012419 0.002578 -0.011690
0.99979 12.10786 10.09524 0.014011 -0.012752 -0.012644
1.70172 13.18871 10.63608 -0.003613 0.017933 0.003294
3.03158 12.99039 11.02491 0.004462 0.000367 -0.004903
3.69051 11.79295 10.74103 -0.000396 -0.000412 -0.010588
1.48332 3.64533 10.05600 0.020574 0.003319 -0.005606
0.08488 3.06816 10.20761 -0.020382 -0.003176 0.001280
12.55730 3.56082 9.21901 0.027816 -0.003837 0.013603
12.95445 4.27669 8.14103 -0.016224 0.002988 -0.002158
0.89354 4.53090 7.86356 0.010206 0.018799 -0.028373
1.84969 4.18543 8.75588 0.014981 0.010764 0.007689
11.06406 5.84406 7.92958 -0.007537 -0.003833 0.025167
10.85474 6.97039 7.01398 0.003179 -0.001548 -0.000324
11.49936 6.68500 5.80116 -0.001588 0.004286 0.021455
12.28903 5.44015 5.98986 -0.001953 0.012502 0.011079
11.37185 7.51167 4.68715 -0.003760 0.007993 -0.000262
10.61147 8.65815 4.90154 0.001109 -0.001941 0.000353
10.08907 8.99010 6.15360 -0.005278 0.010829 -0.017179
10.16913 8.15258 7.25429 0.000560 0.008907 0.001778
9.31022 10.23904 6.02835 0.008628 -0.016372 -0.002224
10.07592 9.64256 3.92309 -0.000231 -0.000365 -0.017161
8.58740 11.67403 4.14620 0.001128 -0.013420 0.003582
7.79233 11.56417 3.00077 -0.002247 -0.003136 -0.003368
6.99605 12.63514 2.59056 0.011307 -0.017113 0.000657
7.02977 0.35074 3.33824 -0.014510 0.019991 -0.007035
7.86891 0.47474 4.45110 0.007741 -0.001885 0.007557
8.63090 12.88515 4.84974 0.003889 0.001085 0.011418
5.57826 1.71441 1.94480 -0.001631 -0.007289 -0.010394
4.39038 2.44448 2.04940 0.000286 -0.002730 0.008687
3.74866 2.85728 0.88409 0.009526 -0.003462 0.009020
4.27353 2.53836 13.09891 0.003247 -0.004846 0.008895
5.45713 1.80524 13.01825 0.004079 -0.005142 0.005163
6.12874 1.40038 0.70040 -0.007525 -0.002709 -0.001427
12.04238 6.85215 10.95210 -0.007799 -0.022982 0.012229
3.37725 8.48393 1.83599 0.001603 -0.003691 0.002550
6.18247 2.13460 8.83146 0.010539 0.005427 -0.000774
8.38234 7.42050 12.36446 -0.007055 0.003235 0.008545
13.35640 12.98187 4.39502 0.008710 0.004925 -0.003382
12.27975 1.02073 10.90380 0.015990 -0.001356 0.005892
6.70727 5.61285 4.89913 -0.004770 -0.013007 -0.002013
3.74297 9.65868 9.47947 -0.013574 0.004232 -0.005022
12.03425 5.00934 7.33723 0.010582 0.014130 -0.003596
9.28421 10.55400 4.66574 -0.005386 -0.000257 0.003221
3.75353 11.08490 6.71837 -0.007453 -0.024435 -0.026627
12.15938 4.83477 12.11215 -0.006529 0.020706 -0.016864
12.51047 8.95422 10.07521 0.002107 0.011766 -0.008115
3.08183 6.23369 2.43890 -0.004592 -0.015432 0.010741
3.29870 10.48676 0.60691 0.001369 -0.014018 0.014783
12.22933 11.44894 12.63932 0.008017 0.015217 0.001516
7.75863 1.03286 10.18050 0.013198 -0.021364 0.019104
4.78979 3.80945 7.97733 -0.011268 -0.000040 -0.015053
9.74402 5.72338 13.27877 0.011617 -0.001077 0.010911
6.46850 8.39857 11.40229 -0.023787 0.022794 -0.015357
10.92570 2.74480 2.61498 -0.006950 0.011848 0.008381
11.91635 11.24971 5.04926 0.016354 0.020415 0.000586
1.50490 1.27349 4.57671 -0.003936 -0.009152 0.007222
10.31094 13.28571 10.31069 0.033886 0.019717 -0.021855
2.24702 3.71455 11.02579 0.006572 0.007433 -0.021262
1.23348 1.00871 10.84062 -0.007491 -0.011867 -0.009466
4.69389 4.41276 5.11735 -0.005635 -0.012711 -0.009490
8.16619 7.42713 4.87315 -0.012116 -0.001535 -0.003232
2.00344 8.09059 9.15283 0.011717 -0.000573 -0.004392
5.91617 10.58751 9.39043 -0.015375 0.002641 0.003062
6.19884 1.42251 3.14670 0.023754 -0.020031 0.027051
10.50966 5.63670 9.00797 0.001691 -0.003055 -0.012013
13.04050 4.87630 5.21434 -0.001118 0.003721 -0.019423
8.75429 10.85705 6.93288 -0.004747 0.000633 0.020284
10.21766 9.66082 2.71534 -0.002603 0.003201 0.001827
1.32742 9.91292 11.91930 0.016083 0.000086 0.016353
1.02647 5.26244 0.46559 -0.014695 -0.003490 -0.010819
5.20516 10.35114 2.41096 -0.001394 0.004457 0.014852
5.36036 11.61578 4.54484 -0.002451 -0.003610 0.007467
2.19145 9.20285 6.19063 0.000884 -0.004182 -0.011873
2.04842 7.92682 4.05847 0.000063 0.003060 -0.004777
6.46446 11.55316 6.70247 -0.000554 -0.002022 0.000618
7.51947 0.07283 7.70879 0.005624 0.015649 0.013174
3.60798 1.71400 8.49542 0.001995 0.001945 0.003515
2.54695 13.13986 7.49357 -0.009969 -0.013149 -0.005864
5.35713 6.17633 9.68977 -0.005180 -0.003302 -0.013471
8.92688 3.28118 11.85729 0.009076 0.003131 0.014253
10.26756 7.66781 0.77664 -0.006791 0.005889 -0.002227
12.01013 9.40352 0.84694 0.009569 0.013008 -0.003467
10.11828 11.46067 11.04243 0.013298 0.001315 -0.003232
8.37981 9.71718 10.93832 0.002206 -0.011432 0.000735
1.21624 11.84394 0.10413 0.007693 0.001615 0.004685
1.77955 12.53200 2.42417 0.009458 0.000884 0.013606
11.04558 13.03942 3.24830 0.001555 0.000340 0.000631
10.48528 12.25128 0.97606 0.001650 -0.000456 -0.009922
1.47686 1.83600 7.60853 -0.003300 -0.009309 0.003976
10.88903 12.19163 7.70716 0.012178 0.009724 -0.002704
9.80298 1.08944 11.93741 -0.001366 -0.002698 0.000839
9.15726 1.86810 0.71040 -0.003895 -0.003151 -0.009958
13.28185 2.64964 1.64540 -0.002313 -0.000247 0.002578
0.48257 1.85605 12.88721 -0.002030 0.000337 0.010533
8.96068 4.04507 1.18412 -0.005112 0.002500 -0.012529
7.04663 5.22537 2.22970 -0.002053 0.001751 -0.008576
8.48800 4.11822 6.12587 -0.001111 -0.000070 0.010603
10.38652 2.87912 5.07036 -0.000364 0.003372 0.006620
7.24699 9.08861 7.22139 -0.016359 -0.002243 0.006250
3.12821 6.14224 7.16653 0.006762 0.001139 -0.007155
1.09563 10.13758 9.28616 -0.003564 -0.001981 -0.003541
13.40096 12.09878 9.93513 -0.000400 -0.013868 -0.011355
3.59383 0.32124 11.54187 0.000089 -0.003930 -0.001954
4.73028 11.67260 11.03408 -0.009291 0.013904 0.002318
13.22138 3.33336 11.21693 0.007392 -0.001330 -0.006233
11.50053 3.39689 9.42407 -0.006349 -0.008842 0.010924
1.16775 5.00789 6.92164 -0.007814 -0.010206 0.009458
2.90321 4.39785 8.57743 -0.006281 -0.000884 -0.015971
11.80736 7.26083 3.71962 -0.007757 0.009301 -0.015688
9.71775 8.39883 8.21559 0.000757 -0.010377 0.011434
7.77302 10.62640 2.44606 -0.009920 0.000847 -0.005722
6.34116 12.52102 1.72801 0.004804 -0.009507 -0.003198
7.85283 1.41090 5.00580 0.008114 -0.008746 0.002551
9.26150 12.97965 5.73161 -0.005087 0.005663 0.003165
4.00014 2.69295 3.03719 0.009193 -0.001483 0.013464
2.82891 3.43973 0.96052 0.010812 0.003083 0.011635
5.87608 1.52760 12.05101 -0.002245 0.000443 -0.007807
7.06443 0.84905 0.62305 0.010124 -0.007900 -0.006429
11.25827 6.60170 10.34145 -0.004323 -0.010227 -0.000336
3.75501 2.86533 12.19993 -0.008196 -0.002146 -0.008449
-----------------------------------------------------------------------------------
total drift: -0.027984 -0.055747 0.033283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4882006314 eV
energy without entropy= -1428.5374424933 energy(sigma->0) = -1428.50461459
d Force = 0.5882882E-04[ 0.125E-04, 0.105E-03] d Energy = 0.6030374E-04-0.147E-05
d Force = 0.9678295E-01[ 0.966E-01, 0.970E-01] d Ewald = 0.9678333E-01-0.387E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6402308E-03 (-0.8121774E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5073828 magnetization
free energy = -0.142848884240E+04 energy without entropy= -0.142853815872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1539922E-03 (-0.1991604E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5073505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
0.8594
free energy = -0.142848899639E+04 energy without entropy= -0.142853841192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1385294E-04 (-0.6375193E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
0.9488 1.7472
free energy = -0.142848898254E+04 energy without entropy= -0.142853836462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2586436E-05 (-0.3920748E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074460 magnetization
free energy = -0.142848897995E+04 energy without entropy= -0.142853841898E+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 -55.2131 3 -55.2331 4 -57.1501 5 -55.0763
6 -55.2791 7 -55.2952 8 -55.1802 9 -57.2159 10 -57.2367
11 -55.3235 12 -54.4081 13 -54.2919 14 -55.8388 15 -54.3440
16 -54.4621 17 -55.6546 18 -54.2362 19 -54.3368 20 -55.3789
21 -54.3882 22 -54.2265 23 -57.4023 24 -55.5140 25 -55.5107
26 -57.4460 27 -55.4151 28 -55.5207 29 -55.4855 30 -55.3348
31 -57.3822 32 -57.4301 33 -55.3035 34 -54.1051 35 -54.0604
36 -55.4193 37 -53.8644 38 -54.1284 39 -55.5661 40 -54.1323
41 -54.3002 42 -55.2495 43 -54.2619 44 -54.1220 45 -57.2978
46 -55.3214 47 -55.4021 48 -57.2891 49 -55.2690 50 -55.4729
51 -55.2421 52 -55.1878 53 -56.9308 54 -57.4852 55 -55.3620
56 -54.1950 57 -54.2812 58 -55.6911 59 -54.1707 60 -54.2651
61 -55.9710 62 -54.3753 63 -54.5521 64 -55.3995 65 -54.6581
66 -54.5011 67 -57.2117 68 -55.3832 69 -55.3835 70 -57.2750
71 -55.2215 72 -55.3283 73 -55.3743 74 -55.3034 75 -57.3162
76 -57.1670 77 -55.3050 78 -54.1633 79 -54.2167 80 -55.7444
81 -54.1305 82 -54.1826 83 -56.4329 84 -55.0190 85 -55.0183
86 -56.0351 87 -55.1724 88 -54.6092 89 -57.8573 90 -55.5856
91 -55.5928 92 -57.7057 93 -55.3986 94 -55.4277 95 -55.4082
96 -55.3863 97 -57.3353 98 -57.2811 99 -55.4431 100 -54.5336
101 -54.4221 102 -55.8526 103 -54.3048 104 -54.5121 105 -55.4508
106 -53.7769 107 -53.8375 108 -53.6411 109 -53.9682 110 -54.0316
111 -70.2526 112 -70.5898 113 -70.8918 114 -70.8561 115 -70.6762
116 -70.5519 117 -70.5857 118 -70.6811 119 -71.1731 120 -70.7818
121 -77.2356 122 -75.8250 123 -75.7948 124 -75.9193 125 -75.9776
126 -76.8548 127 -76.0765 128 -76.1693 129 -76.1269 130 -76.1362
131 -77.2864 132 -76.0804 133 -75.9255 134 -75.5146 135 -75.7394
136 -77.1736 137 -75.8390 138 -76.0087 139 -76.0011 140 -75.8722
141 -77.1136 142 -76.6770 143 -76.4264 144 -76.0472 145 -75.9683
146 -37.9380 147 -38.0876 148 -37.5966 149 -37.6056 150 -37.7295
151 -37.7424 152 -37.4650 153 -37.4908 154 -37.7323 155 -37.6325
156 -38.3928 157 -38.2018 158 -37.2682 159 -37.4021 160 -36.9439
161 -37.2670 162 -37.3270 163 -37.4126 164 -37.5676 165 -37.4313
166 -38.2688 167 -38.0976 168 -37.2309 169 -37.7042 170 -37.3951
171 -37.4208 172 -37.6071 173 -37.7084 174 -38.0175 175 -37.8529
176 -38.1518 177 -38.2473 178 -37.2507 179 -37.6599 180 -37.3560
181 -37.1891 182 -37.8530 183 -38.0946 184 -38.1683 185 -37.7292
186 -38.3126 187 -38.3495 188 -37.6864 189 -37.7293 190 -37.5824
191 -37.7993 192 -36.8680 193 -37.0262 194 -37.3244 195 -37.5639
196 -39.8347 197 -36.8059
E-fermi : -0.3786 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9673 2.00000
2 -22.6436 2.00000
3 -22.6310 2.00000
4 -22.6101 2.00000
5 -22.5940 2.00000
6 -22.5622 2.00000
7 -22.5279 2.00000
8 -22.5144 2.00000
9 -22.4439 2.00000
10 -22.4233 2.00000
11 -22.3790 2.00000
12 -22.3715 2.00000
13 -22.3284 2.00000
14 -22.2888 2.00000
15 -22.2043 2.00000
16 -22.0807 2.00000
17 -22.0670 2.00000
18 -21.9585 2.00000
19 -21.9123 2.00000
20 -21.8673 2.00000
21 -21.8634 2.00000
22 -21.8424 2.00000
23 -21.7800 2.00000
24 -21.7191 2.00000
25 -21.4739 2.00000
26 -20.2477 2.00000
27 -19.9432 2.00000
28 -19.8824 2.00000
29 -19.8453 2.00000
30 -19.7536 2.00000
31 -19.7160 2.00000
32 -19.7073 2.00000
33 -19.6692 2.00000
34 -19.6224 2.00000
35 -19.3649 2.00000
36 -18.1362 2.00000
37 -18.0940 2.00000
38 -17.9514 2.00000
39 -17.9032 2.00000
40 -17.7299 2.00000
41 -17.2585 2.00000
42 -17.1109 2.00000
43 -17.0957 2.00000
44 -16.9542 2.00000
45 -16.8843 2.00000
46 -16.8253 2.00000
47 -16.7430 2.00000
48 -16.6685 2.00000
49 -16.5741 2.00000
50 -16.3822 2.00000
51 -15.9978 2.00000
52 -15.9364 2.00000
53 -15.8378 2.00000
54 -15.7314 2.00000
55 -15.5987 2.00000
56 -15.3380 2.00000
57 -15.2454 2.00000
58 -15.2440 2.00000
59 -15.0388 2.00000
60 -14.9867 2.00000
61 -14.9658 2.00000
62 -14.7598 2.00000
63 -14.7300 2.00000
64 -14.7010 2.00000
65 -14.4002 2.00000
66 -14.3116 2.00000
67 -14.2686 2.00000
68 -14.1981 2.00000
69 -14.1739 2.00000
70 -14.1559 2.00000
71 -14.0647 2.00000
72 -14.0117 2.00000
73 -13.9713 2.00000
74 -13.9465 2.00000
75 -13.9092 2.00000
76 -13.8526 2.00000
77 -13.6892 2.00000
78 -13.6227 2.00000
79 -13.4678 2.00000
80 -13.3676 2.00000
81 -13.0201 2.00000
82 -12.8985 2.00000
83 -12.8532 2.00000
84 -12.7803 2.00000
85 -12.6393 2.00000
86 -12.5445 2.00000
87 -12.5214 2.00000
88 -12.4873 2.00000
89 -12.4246 2.00000
90 -12.2628 2.00000
91 -12.1483 2.00000
92 -11.9741 2.00000
93 -11.9593 2.00000
94 -11.7214 2.00000
95 -11.6750 2.00000
96 -11.5986 2.00000
97 -11.4373 2.00000
98 -11.4253 2.00000
99 -11.3025 2.00000
100 -11.1971 2.00000
101 -11.1475 2.00000
102 -11.0496 2.00000
103 -11.0192 2.00000
104 -10.9690 2.00000
105 -10.9518 2.00000
106 -10.8767 2.00000
107 -10.8115 2.00000
108 -10.6686 2.00000
109 -10.6310 2.00000
110 -10.5477 2.00000
111 -10.5221 2.00000
112 -10.5109 2.00000
113 -10.3985 2.00000
114 -10.3563 2.00000
115 -10.3117 2.00000
116 -10.2457 2.00000
117 -10.2436 2.00000
118 -10.1819 2.00000
119 -10.1629 2.00000
120 -10.0819 2.00000
121 -10.0330 2.00000
122 -9.9834 2.00000
123 -9.8986 2.00000
124 -9.7777 2.00000
125 -9.6881 2.00000
126 -9.5479 2.00000
127 -9.4474 2.00000
128 -9.3967 2.00000
129 -9.3048 2.00000
130 -9.1977 2.00000
131 -9.1499 2.00000
132 -9.0921 2.00000
133 -9.0717 2.00000
134 -9.0185 2.00000
135 -8.9331 2.00000
136 -8.8378 2.00000
137 -8.7937 2.00000
138 -8.7772 2.00000
139 -8.7681 2.00000
140 -8.6859 2.00000
141 -8.6733 2.00000
142 -8.4458 2.00000
143 -8.3797 2.00000
144 -8.3247 2.00000
145 -8.2616 2.00000
146 -8.1183 2.00000
147 -8.0817 2.00000
148 -8.0645 2.00000
149 -7.9935 2.00000
150 -7.8781 2.00000
151 -7.8418 2.00000
152 -7.8261 2.00000
153 -7.7751 2.00000
154 -7.7597 2.00000
155 -7.6871 2.00000
156 -7.6488 2.00000
157 -7.6054 2.00000
158 -7.5538 2.00000
159 -7.5058 2.00000
160 -7.3997 2.00000
161 -7.3680 2.00000
162 -7.3223 2.00000
163 -7.2752 2.00000
164 -7.1938 2.00000
165 -7.1718 2.00000
166 -7.1359 2.00000
167 -7.1204 2.00000
168 -7.1015 2.00000
169 -7.0955 2.00000
170 -7.0754 2.00000
171 -7.0333 2.00000
172 -7.0101 2.00000
173 -7.0008 2.00000
174 -6.9817 2.00000
175 -6.9390 2.00000
176 -6.9115 2.00000
177 -6.8895 2.00000
178 -6.8675 2.00000
179 -6.8340 2.00000
180 -6.8003 2.00000
181 -6.7896 2.00000
182 -6.7725 2.00000
183 -6.7264 2.00000
184 -6.7165 2.00000
185 -6.6663 2.00000
186 -6.6608 2.00000
187 -6.6358 2.00000
188 -6.6140 2.00000
189 -6.5647 2.00000
190 -6.5498 2.00000
191 -6.4980 2.00000
192 -6.4541 2.00000
193 -6.4344 2.00000
194 -6.4157 2.00000
195 -6.3746 2.00000
196 -6.3555 2.00000
197 -6.3529 2.00000
198 -6.3313 2.00000
199 -6.3115 2.00000
200 -6.2699 2.00000
201 -6.2454 2.00000
202 -6.2036 2.00000
203 -6.1736 2.00000
204 -6.1600 2.00000
205 -6.1238 2.00000
206 -6.1013 2.00000
207 -6.0821 2.00000
208 -6.0745 2.00000
209 -6.0275 2.00000
210 -6.0028 2.00000
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212 -5.9702 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
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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 -3806.61967 76.49393 -3008.46802 -190.27058 2259.16297 1111.78695
Hartree 5998.69450 9645.53200 6497.57811 -306.44375 1151.23897 203.19838
E(xc) -2772.52460 -2774.41575 -2772.23033 0.92660 5.79973 4.87017
Local -10826.84751-18448.50917-12182.64515 522.38462 -3339.07211 -1235.85708
n-local -1260.05440 -1258.69959 -1257.84126 -8.34677 -0.16793 -5.26923
augment 137.07645 139.32690 140.83442 -0.35666 2.30041 0.27735
Kinetic 11609.65287 11703.63812 11664.11144 -13.97316 -79.89884 -74.08472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3232804 -16.3344780 -18.3617082 3.9203033 -0.6367950 4.9218144
in kB -13.3208770 -10.7064199 -12.0351662 2.5695595 -0.4173868 3.2259991
external PRESSURE = -12.0208211 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.678E+02 -.667E+01 -.523E+02 0.736E+02 0.600E+01 0.538E+02 -.575E+01 0.674E+00 -.155E+01 -.147E-03 -.276E-04 0.303E-03
0.651E+01 -.260E+02 -.574E+02 -.821E+01 0.276E+02 0.626E+02 0.172E+01 -.165E+01 -.517E+01 -.876E-03 0.350E-03 0.630E-03
0.732E+02 0.117E+02 -.148E-01 -.789E+02 -.125E+02 0.116E+01 0.573E+01 0.789E+00 -.114E+01 -.296E-03 0.207E-03 0.471E-03
-.336E+02 -.268E+02 0.653E+02 0.352E+02 0.292E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 -.668E-04 -.530E-04 0.473E-03
-.414E+02 -.184E+02 0.139E+02 0.471E+02 0.195E+02 -.149E+02 -.576E+01 -.109E+01 0.981E+00 0.113E-03 -.158E-03 0.213E-03
-.408E+02 0.217E+02 0.634E+02 0.432E+02 -.230E+02 -.687E+02 -.234E+01 0.136E+01 0.524E+01 -.102E-03 0.100E-03 -.331E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.623E+02 0.241E+01 -.138E+01 -.522E+01 0.204E-03 -.422E-03 0.313E-03
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.431E-01 0.503E+01 0.301E+01 0.446E-03 -.183E-03 -.470E-03
0.378E+02 0.214E+02 0.615E+02 -.414E+02 -.220E+02 -.661E+02 0.352E+01 0.621E+00 0.463E+01 -.224E-04 -.562E-03 -.619E-03
-.762E-01 -.461E+02 -.371E+02 -.367E-01 0.512E+02 0.401E+02 0.120E+00 -.506E+01 -.295E+01 0.525E-03 0.565E-03 0.605E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.515E+02 -.334E+01 -.496E+00 -.477E+01 0.386E-03 0.354E-03 0.376E-04
0.379E+02 -.161E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 -.787E-03 0.265E-03 0.145E-03
0.440E+02 -.295E+02 -.179E+02 -.488E+02 0.326E+02 0.183E+02 0.483E+01 -.309E+01 -.423E+00 -.800E-03 -.112E-03 -.290E-03
-.145E+02 0.260E+02 0.248E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.151E+01 0.507E+01 0.471E-03 -.519E-04 -.269E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.389E+02 -.213E+02 -.495E+01 0.293E+01 0.472E+00 0.975E-03 -.210E-03 -.793E-03
0.562E+02 0.232E+01 0.316E+02 -.618E+02 -.416E+01 -.359E+02 0.559E+01 0.183E+01 0.432E+01 0.141E-03 -.434E-03 0.452E-03
0.955E+01 -.184E+02 0.176E+02 -.125E+02 0.202E+02 -.225E+02 0.290E+01 -.184E+01 0.485E+01 -.453E-03 0.246E-03 -.604E-03
-----------------------------------------------------------------------------------------------
0.839E+01 0.436E+01 0.604E+02 0.302E-13 0.764E-12 -.533E-12 -.840E+01 -.441E+01 -.604E+02 -.109E-01 -.118E-01 0.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58261 5.95677 11.86611 0.007255 0.010948 0.004476
0.27864 6.68682 12.46412 -0.008503 -0.012141 0.000707
0.36542 7.96246 11.88824 0.000516 -0.005473 0.008609
12.75520 8.04672 10.85867 0.002319 0.010108 -0.001593
1.28837 8.90484 12.32644 -0.009199 -0.007683 -0.009859
2.10083 8.48499 13.37287 0.004178 0.001761 -0.006786
2.02759 7.20004 0.45920 0.003546 0.003584 -0.005264
1.11959 6.24912 0.01125 0.002714 -0.000650 0.000227
2.87913 7.16557 1.67511 0.011926 0.004389 0.019075
2.99433 9.31280 0.74529 0.003218 -0.010995 0.004223
3.63686 9.05732 3.11135 0.002695 0.000841 -0.008074
4.56989 10.08216 3.25258 -0.006855 -0.005897 0.004150
4.65283 10.79453 4.45001 -0.000281 0.006953 0.010020
3.79673 10.45864 5.49705 -0.002553 0.004702 0.006235
2.86892 9.41819 5.36369 0.004553 0.009001 0.000455
2.78849 8.71771 4.17456 -0.000137 -0.000961 -0.004902
4.43273 12.25858 7.01667 0.010381 -0.000405 -0.002781
5.82087 12.35946 7.04810 -0.001374 0.006736 0.005338
6.43610 0.01794 7.62115 -0.004269 -0.004423 -0.003085
5.62429 1.02475 8.14524 -0.001439 0.004435 -0.001299
4.23188 0.93132 8.06963 0.006155 -0.006382 -0.004834
3.62422 13.28056 7.50037 0.000125 0.005572 0.003507
7.17526 2.04763 9.84114 0.004927 -0.027461 -0.005952
7.28956 3.41471 10.41430 0.002073 0.010480 0.003762
6.32840 4.22762 9.80572 0.002132 0.005981 0.001019
5.64612 3.43264 8.76529 -0.007508 0.001771 -0.016070
6.11931 5.55651 10.15926 -0.002818 0.002894 -0.002148
6.99176 6.03771 11.12583 -0.003782 -0.010803 0.000986
7.97297 5.23243 11.70966 -0.001662 -0.002570 0.009632
8.14778 3.88973 11.39843 -0.001248 -0.003090 0.004894
8.82362 6.08488 12.56385 0.008802 0.002602 0.017287
7.18117 7.42848 11.61191 -0.004996 0.034864 0.008418
9.23927 8.54060 12.55603 -0.004716 0.001336 0.002157
10.24425 8.47878 0.05651 0.006191 0.016565 -0.001588
11.23469 9.45038 0.08420 0.000106 -0.003126 -0.002467
11.20172 10.50455 12.64582 -0.003691 -0.006994 -0.004093
10.16446 10.61078 11.72022 0.002340 -0.005323 -0.006921
9.18359 9.62686 11.66818 0.012376 0.002643 0.003071
12.55195 11.94424 0.42497 0.002599 0.000320 -0.014659
0.42029 12.10536 0.80127 0.003845 0.008430 0.007835
0.73780 12.50115 2.10590 0.009561 -0.000510 -0.003135
13.17720 12.76814 2.99673 -0.003763 -0.000011 -0.003180
11.84326 12.74599 2.56608 0.005694 0.000425 0.001665
11.52490 12.31936 1.29332 0.007963 0.009025 0.004066
12.52428 12.28477 5.29003 0.012540 0.017763 0.013508
12.57646 13.00030 6.57036 0.001218 0.002325 0.000983
0.19340 0.48379 6.50538 0.003432 0.000269 -0.008950
0.67644 0.53671 5.08011 -0.005127 -0.003153 0.017562
0.61320 1.17344 7.64005 0.001417 -0.002717 -0.002924
13.31523 0.93348 8.78952 0.002965 -0.000697 0.013698
12.15109 0.17023 8.76509 -0.006307 -0.007323 0.000599
11.75237 12.85899 7.67552 -0.006054 -0.005136 -0.004467
11.45486 0.27665 10.06018 0.018280 -0.000182 -0.020553
0.04538 1.49227 10.20428 -0.009321 -0.001793 -0.007054
11.91999 1.44387 12.21806 0.003308 -0.004487 0.008751
10.56997 1.45988 12.61499 -0.012190 -0.004186 -0.000742
10.20504 1.90510 0.41389 -0.001904 0.003178 -0.004327
11.17630 2.36854 1.30262 0.002260 0.001729 -0.008188
12.52218 2.33284 0.92899 0.003192 0.003303 0.000523
12.89515 1.86242 13.14331 -0.011018 -0.004633 -0.001885
9.77801 3.36211 3.06259 0.010163 -0.002876 -0.003505
8.82979 4.00789 2.26194 -0.003460 0.002559 -0.001552
7.76346 4.69064 2.85448 -0.008686 0.008536 0.006397
7.63268 4.73403 4.24129 0.008519 -0.004329 -0.008736
8.57744 4.07148 5.03847 -0.004412 0.004687 0.008196
9.63768 3.38517 4.45856 -0.003533 0.005629 -0.007084
5.39429 5.36047 5.40641 -0.017299 0.003408 0.012409
5.11755 6.50392 6.35387 -0.000819 -0.007750 -0.001244
6.22724 7.35782 6.34458 -0.006016 -0.003439 0.005382
7.17190 6.86739 5.31583 -0.010292 0.010883 0.013597
6.37217 8.43835 7.21300 -0.003911 -0.000498 -0.002357
5.30194 8.64803 8.07241 -0.008181 0.006035 0.000823
4.14725 7.86358 8.03146 -0.003892 0.006671 -0.002478
4.02389 6.75913 7.18363 -0.003434 -0.000538 -0.001935
3.14285 8.49017 8.94094 0.009013 0.001576 -0.011503
5.10249 9.74922 9.04788 -0.000239 -0.010290 -0.014732
3.03499 10.78280 10.01425 -0.004947 0.012268 -0.002585
1.67054 10.93842 9.74307 -0.001873 -0.013280 -0.014728
0.99999 12.10767 10.09484 0.007722 0.004589 -0.005467
1.70184 13.18880 10.63601 -0.005983 0.007646 -0.001730
3.03178 12.99042 11.02478 -0.006096 0.012775 -0.002338
3.69038 11.79313 10.74071 -0.000460 -0.010389 -0.013163
1.48369 3.64555 10.05573 0.006661 -0.001208 -0.010934
0.08502 3.06813 10.20752 -0.020017 -0.007215 0.004344
12.55741 3.56080 9.21906 0.018738 -0.004938 0.015453
12.95445 4.27676 8.14108 -0.011182 0.004471 -0.004876
0.89352 4.53121 7.86328 0.013958 0.007944 -0.008781
1.84982 4.18589 8.75581 0.008119 0.011452 -0.005734
11.06397 5.84409 7.93001 0.005290 0.002694 -0.002779
10.85468 6.97065 7.01421 0.005339 -0.007722 0.003866
11.49931 6.68541 5.80152 0.001552 0.001571 0.009941
12.28896 5.44066 5.99007 0.011013 0.000062 -0.002226
11.37179 7.51182 4.68713 -0.002419 0.004452 0.003848
10.61153 8.65814 4.90142 -0.005957 0.006817 -0.004565
10.08903 8.99007 6.15334 -0.004311 0.007165 -0.005978
10.16917 8.15273 7.25438 0.001244 0.009991 -0.009263
9.31032 10.23875 6.02830 -0.003910 -0.000746 0.012202
10.07575 9.64272 3.92275 0.003717 -0.008043 0.001684
8.58744 11.67377 4.14640 -0.004120 -0.005231 0.000333
7.79237 11.56405 3.00086 0.003432 -0.011378 -0.000729
6.99635 12.63473 2.59058 -0.002212 0.005720 -0.002482
7.02979 0.35078 3.33819 -0.000955 0.003348 0.000350
7.86915 0.47452 4.45127 -0.004154 0.005427 -0.003345
8.63094 12.88500 4.84992 0.004410 -0.005031 0.007937
5.57832 1.71404 1.94501 -0.001412 -0.004730 -0.009742
4.39069 2.44422 2.04972 -0.003245 -0.000469 0.010115
3.74912 2.85709 0.88446 0.005422 -0.001949 0.003546
4.27354 2.53826 13.09904 0.000792 -0.002914 0.006164
5.45707 1.80521 13.01836 0.006954 -0.008118 -0.002975
6.12854 1.40028 0.70057 0.000517 -0.006979 -0.006476
12.04207 6.85204 10.95213 -0.008226 -0.034586 0.018327
3.37744 8.48408 1.83612 -0.001853 -0.004533 -0.003610
6.18275 2.13484 8.83125 0.005167 -0.003776 -0.003778
8.38201 7.42054 12.36491 -0.000310 0.004782 0.008050
13.35660 12.98201 4.39502 0.005840 0.002520 0.000400
12.27948 1.02022 10.90404 0.025910 0.005496 0.002674
6.70727 5.61273 4.89944 -0.012500 -0.009065 0.001784
3.74277 9.65896 9.47917 -0.012760 -0.008084 -0.009476
12.03463 5.00970 7.33735 -0.000060 0.016431 -0.000859
9.28405 10.55396 4.66575 -0.000441 -0.006344 0.004614
3.75340 11.08470 6.71803 -0.005554 -0.015424 -0.013719
12.15885 4.83464 12.11175 -0.016621 -0.005759 -0.010552
12.51077 8.95404 10.07549 0.004984 -0.009069 0.008264
3.08155 6.23368 2.43886 -0.011331 0.011460 -0.012828
3.29895 10.48684 0.60748 0.008487 0.014678 0.008410
12.22934 11.44925 12.63911 0.014597 0.018819 0.003729
7.75868 1.03263 10.18089 0.000911 0.002053 0.009775
4.78954 3.80919 7.97687 -0.008620 0.001003 -0.012471
9.74437 5.72360 13.27909 0.007329 -0.000414 0.008466
6.46834 8.39874 11.40200 -0.004818 -0.006060 -0.010321
10.92574 2.74503 2.61478 -0.011796 0.011854 0.007804
11.91669 11.25013 5.04933 0.011777 0.012317 -0.001211
1.50495 1.27338 4.57705 -0.006824 -0.010778 0.008225
10.31120 13.28599 10.31015 -0.022712 -0.004129 -0.007202
2.24745 3.71478 11.02524 0.013949 0.006616 -0.008384
1.23337 1.00865 10.84036 -0.006222 -0.013834 -0.007062
4.69365 4.41267 5.11725 0.024436 0.024976 0.001880
8.16560 7.42721 4.87324 -0.024128 -0.008774 0.004315
2.00365 8.09031 9.15261 0.017592 0.003339 -0.005548
5.91572 10.58758 9.39048 -0.021468 -0.008490 -0.001783
6.19902 1.42231 3.14687 0.022111 -0.018121 0.024892
10.50960 5.63638 9.00795 -0.007527 -0.005479 0.006342
13.04017 4.87664 5.21393 -0.012477 0.012971 -0.004004
8.75441 10.85673 6.93331 0.004426 -0.008902 0.001506
10.21763 9.66091 2.71520 -0.002924 0.005318 -0.008138
1.32807 9.91322 11.91984 0.010772 -0.007026 0.013817
1.02586 5.26226 0.46515 -0.009808 -0.002737 -0.006489
5.20526 10.35139 2.41137 -0.001219 0.003353 0.012821
5.36072 11.61608 4.54506 -0.006068 -0.006726 0.007760
2.19135 9.20262 6.19033 -0.004083 -0.004873 -0.005139
2.04810 7.92662 4.05832 -0.001431 0.000178 -0.006024
6.46414 11.55341 6.70263 -0.000598 -0.004975 -0.000454
7.51966 0.07352 7.70934 0.003214 0.010808 0.009869
3.60840 1.71372 8.49538 -0.000298 0.002973 0.003492
2.54682 13.13931 7.49331 -0.010292 -0.010366 -0.004554
5.35716 6.17599 9.68941 -0.000742 -0.004110 -0.009602
8.92691 3.28158 11.85764 0.005125 0.002888 0.010930
10.26721 7.66798 0.77645 -0.003512 0.008944 -0.001128
12.01040 9.40403 0.84671 0.011052 0.012705 -0.002348
10.11884 11.46066 11.04246 0.012162 0.002796 -0.005851
8.37989 9.71667 10.93841 0.001901 -0.007961 -0.001279
1.21634 11.84402 0.10438 0.010080 0.001793 0.003914
1.77985 12.53205 2.42465 0.008786 0.000636 0.013162
11.04572 13.03942 3.24825 0.003385 -0.000798 -0.000793
10.48544 12.25126 0.97573 0.005648 0.000664 -0.007439
1.47722 1.83606 7.60863 -0.005100 -0.010600 0.004186
10.88891 12.19155 7.70708 0.006913 0.005118 -0.003811
9.80274 1.08929 11.93733 0.002835 -0.000891 0.004154
9.15717 1.86797 0.70999 -0.005427 -0.002340 -0.008514
13.28204 2.64970 1.64564 -0.010264 -0.002299 -0.001978
0.48251 1.85608 12.88758 -0.004637 -0.000181 0.010149
8.96051 4.04512 1.18387 -0.008229 0.003691 -0.005627
7.04681 5.22523 2.22951 -0.005069 0.004135 -0.006613
8.48794 4.11822 6.12614 -0.000083 -0.000455 0.005419
10.38617 2.87946 5.07040 0.000561 0.002934 0.005908
7.24679 9.08884 7.22163 -0.010293 -0.000100 0.004208
3.12807 6.14200 7.16626 0.005835 0.001935 -0.006138
1.09524 10.13723 9.28589 0.000943 0.004920 0.000055
13.40112 12.09814 9.93471 -0.000321 -0.010249 -0.010211
3.59407 0.32134 11.54197 -0.002455 -0.008623 -0.004827
4.72993 11.67321 11.03423 -0.004781 0.009595 0.001055
13.22149 3.33338 11.21705 0.010137 -0.004112 -0.012267
11.50044 3.39656 9.42452 0.003137 -0.006275 0.007203
1.16774 5.00777 6.92152 -0.006799 -0.005375 0.000381
2.90331 4.39786 8.57684 -0.005603 0.000236 -0.014485
11.80692 7.26128 3.71935 -0.005852 0.006140 -0.014011
9.71800 8.39830 8.21561 -0.004602 -0.003995 0.018409
7.77257 10.62649 2.44576 -0.007310 0.000050 -0.002924
6.34134 12.52062 1.72788 0.008906 -0.009181 0.001630
7.85316 1.41072 5.00600 0.007936 -0.009976 0.001702
9.26131 12.97995 5.73176 -0.001806 0.003142 0.006390
4.00052 2.69287 3.03753 0.009270 -0.001510 0.012632
2.82960 3.43964 0.96083 0.006325 0.005849 0.013161
5.87592 1.52767 12.05075 -0.003815 0.001513 0.000954
7.06431 0.84906 0.62285 0.009335 -0.007875 -0.005073
11.25815 6.60120 10.34154 -0.007277 -0.007544 -0.003585
3.75494 2.86511 12.19981 -0.006059 -0.002900 -0.000927
-----------------------------------------------------------------------------------
total drift: -0.022996 -0.057192 0.037730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4889799523 eV
energy without entropy= -1428.5384189758 energy(sigma->0) = -1428.50545963
d Force = 0.7714193E-03[ 0.441E-03, 0.110E-02] d Energy = 0.7793208E-03-0.790E-05
d Force = 0.2787702E+00[ 0.278E+00, 0.280E+00] d Ewald = 0.2787702E+00 0.118E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000779 1 .order -0.000771 -0.001102 -0.000441
(g-gl).g = 0.309E-02 g.g = 0.319E-02 gl.gl = 0.401E-02
g(Force) = 0.319E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03
gamma = 0.76949
trial = 0.33638
opt step = 0.56113 (harmonic = 0.56113) maximal distance =0.00115396
next E = -1428.489119 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9275959E-04 (-0.3631542E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5071874 magnetization
free energy = -0.142848907530E+04 energy without entropy= -0.142853856921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.7048409E-04 (-0.9139098E-04)
number of electron 692.0000037 magnetization
augmentation part 29.5071875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
0.8486
free energy = -0.142848914578E+04 energy without entropy= -0.142853873612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.6808339E-05 (-0.2754926E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5071875 magnetization
free energy = -0.142848913897E+04 energy without entropy= -0.142853871456E+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 -55.2126 3 -55.2329 4 -57.1490 5 -55.0759
6 -55.2785 7 -55.2952 8 -55.1801 9 -57.2140 10 -57.2372
11 -55.3224 12 -54.4073 13 -54.2914 14 -55.8381 15 -54.3431
16 -54.4618 17 -55.6543 18 -54.2359 19 -54.3371 20 -55.3787
21 -54.3881 22 -54.2271 23 -57.4022 24 -55.5147 25 -55.5111
26 -57.4463 27 -55.4153 28 -55.5215 29 -55.4860 30 -55.3351
31 -57.3828 32 -57.4293 33 -55.3035 34 -54.1051 35 -54.0608
36 -55.4201 37 -53.8648 38 -54.1285 39 -55.5666 40 -54.1328
41 -54.3009 42 -55.2505 43 -54.2621 44 -54.1221 45 -57.2978
46 -55.3214 47 -55.4023 48 -57.2890 49 -55.2695 50 -55.4729
51 -55.2418 52 -55.1881 53 -56.9327 54 -57.4843 55 -55.3632
56 -54.1962 57 -54.2824 58 -55.6924 59 -54.1718 60 -54.2658
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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 -3806.33718 75.70958 -3008.15131 -190.21425 2259.28186 1110.88951
Hartree 5998.77699 9645.05759 6497.81226 -306.45319 1151.30602 202.62506
E(xc) -2772.52096 -2774.41341 -2772.22602 0.92865 5.80060 4.87006
Local -10827.18123-18447.29524-12183.21612 522.39464 -3339.24563 -1234.44274
n-local -1260.04905 -1258.69429 -1257.83858 -8.32760 -0.16779 -5.26194
augment 137.07461 139.32673 140.83428 -0.35988 2.29992 0.27732
Kinetic 11609.61586 11703.65029 11664.07080 -14.17827 -79.94725 -74.11740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3218867 -16.3596567 -18.4156046 3.7900950 -0.6722605 4.8398657
in kB -13.3199636 -10.7229232 -12.0704926 2.4842146 -0.4406326 3.1722859
external PRESSURE = -12.0377931 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
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0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.835E+01 0.438E+01 0.605E+02 0.355E-13 -.412E-12 0.590E-12 -.835E+01 -.442E+01 -.605E+02 -.101E-01 -.746E-02 0.482E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58224 5.95640 11.86604 0.020545 0.028732 0.006544
0.27860 6.68645 12.46426 -0.013343 -0.006720 -0.005793
0.36526 7.96211 11.88837 0.005129 -0.001269 0.010524
12.75509 8.04624 10.85900 0.000797 0.032105 -0.017191
1.28838 8.90476 12.32636 -0.010572 -0.008057 -0.010750
2.10099 8.48506 13.37266 0.007518 0.001101 -0.001751
2.02774 7.20011 0.45911 -0.000026 0.003749 -0.009619
1.11966 6.24909 0.01126 0.002342 -0.004095 0.001736
2.87897 7.16583 1.67482 0.023055 -0.013826 0.042336
2.99467 9.31307 0.74539 -0.005803 -0.031897 0.003559
3.63684 9.05741 3.11154 0.002514 -0.001692 -0.010286
4.56995 10.08233 3.25280 -0.009486 -0.010205 0.000574
4.65295 10.79475 4.45006 -0.004882 0.004443 0.015689
3.79661 10.45856 5.49699 -0.000335 0.005253 0.000927
2.86870 9.41804 5.36359 0.010702 0.013248 -0.002018
2.78827 8.71747 4.17453 0.005327 0.005656 -0.005208
4.43263 12.25862 7.01676 0.005308 -0.009826 -0.008820
5.82056 12.35953 7.04816 0.014259 0.010154 0.007657
6.43623 0.01802 7.62115 -0.010812 -0.006371 -0.003573
5.62428 1.02474 8.14511 0.006655 0.005999 0.000248
4.23200 0.93113 8.06946 -0.000404 -0.003491 -0.002782
3.62409 13.28042 7.50029 -0.000660 0.008962 0.005269
7.17540 2.04775 9.84118 0.007825 -0.043131 -0.004974
7.28956 3.41466 10.41426 -0.000116 0.016325 0.004024
6.32834 4.22772 9.80569 0.005087 -0.003857 -0.002005
5.64606 3.43269 8.76497 -0.003882 0.002870 -0.010558
6.11943 5.55643 10.15931 -0.009180 0.009724 -0.004735
6.99173 6.03767 11.12598 -0.000986 -0.016361 0.002047
7.97297 5.23230 11.70991 -0.005761 0.007178 0.009961
8.14761 3.88978 11.39848 0.005269 -0.009255 0.008545
8.82366 6.08491 12.56420 0.007176 0.001411 0.014920
7.18111 7.42825 11.61189 -0.014737 0.058415 0.009451
9.23926 8.54079 12.55617 -0.006676 -0.000437 0.000426
10.24431 8.47908 0.05655 0.006898 0.015882 -0.001351
11.23493 9.45068 0.08403 -0.004739 -0.012869 0.001344
11.20189 10.50461 12.64565 0.000876 -0.003667 -0.001973
10.16479 10.61078 11.72015 -0.006227 -0.008342 -0.011112
9.18371 9.62689 11.66817 0.015283 0.002996 0.003576
12.55209 11.94453 0.42484 0.004090 -0.001271 -0.012731
0.42044 12.10554 0.80142 0.001852 0.007835 0.006992
0.73800 12.50121 2.10618 0.008146 -0.001605 -0.007979
13.17732 12.76813 2.99684 -0.003768 0.000868 -0.004063
11.84342 12.74596 2.56606 0.003109 0.001534 0.002209
11.52506 12.31947 1.29321 0.005464 0.009950 0.004578
12.52458 12.28495 5.29010 0.007796 0.016279 0.012137
12.57645 13.00042 6.57036 -0.000603 0.000591 0.003073
0.19338 0.48380 6.50542 0.005589 0.002775 -0.007226
0.67634 0.53660 5.08021 0.002942 0.003748 0.014222
0.61341 1.17348 7.64005 -0.002082 -0.005928 -0.003788
13.31526 0.93321 8.78936 0.001389 0.001211 0.019340
12.15104 0.17009 8.76503 -0.007181 -0.009488 -0.001782
11.75219 12.85882 7.67543 0.001151 0.001966 -0.002406
11.45460 0.27650 10.06019 0.053863 0.013438 -0.031264
0.04522 1.49190 10.20419 -0.007527 0.006576 -0.003111
11.91981 1.44377 12.21822 0.011744 -0.004615 0.005524
10.56992 1.45982 12.61498 -0.017312 -0.006780 -0.005283
10.20498 1.90511 0.41372 -0.003338 0.005342 0.001132
11.17616 2.36868 1.30245 0.003237 0.001241 -0.004589
12.52206 2.33289 0.92913 0.008430 0.004717 0.000888
12.89505 1.86244 13.14352 -0.011995 -0.007383 -0.006671
9.77803 3.36214 3.06237 0.004467 0.001356 0.004680
8.82961 4.00802 2.26192 0.001561 -0.000299 -0.004077
7.76341 4.69077 2.85468 -0.008639 0.008036 0.003557
7.63257 4.73420 4.24152 0.011918 -0.007931 -0.015388
8.57736 4.07162 5.03854 -0.003833 0.004264 0.011348
9.63753 3.38537 4.45846 -0.000225 0.003340 -0.009568
5.39458 5.36062 5.40652 -0.044862 -0.027225 0.005014
5.11747 6.50385 6.35398 -0.000676 -0.008604 -0.002277
6.22711 7.35770 6.34459 -0.005849 0.005004 0.013836
7.17148 6.86726 5.31615 0.010817 0.019972 0.002491
6.37225 8.43843 7.21293 -0.012393 -0.005333 -0.001691
5.30188 8.64807 8.07224 -0.005802 0.006464 0.000628
4.14724 7.86370 8.03130 -0.006804 0.000729 -0.006461
4.02371 6.75905 7.18355 -0.001023 0.003423 0.000075
3.14296 8.49025 8.94069 -0.000413 -0.000133 -0.007607
5.10220 9.74908 9.04782 0.011100 0.003110 -0.012314
3.03489 10.78284 10.01397 -0.005454 0.017147 0.000150
1.67037 10.93842 9.74278 0.005088 -0.023105 -0.017345
1.00012 12.10754 10.09457 0.003257 0.015492 -0.002030
1.70191 13.18886 10.63596 -0.007224 0.000996 -0.005305
3.03192 12.99044 11.02469 -0.013191 0.020854 -0.001221
3.69029 11.79325 10.74050 -0.000330 -0.016031 -0.015143
1.48394 3.64570 10.05555 -0.001424 -0.003534 -0.014417
0.08511 3.06811 10.20747 -0.019883 -0.009768 0.006095
12.55749 3.56079 9.21909 0.012891 -0.005822 0.016793
12.95445 4.27681 8.14111 -0.007757 0.005628 -0.006727
0.89350 4.53141 7.86310 0.016455 0.001457 0.004489
1.84990 4.18620 8.75576 0.003430 0.012549 -0.014461
11.06392 5.84411 7.93029 0.014043 0.006276 -0.021069
10.85464 6.97082 7.01436 0.006781 -0.010873 0.006681
11.49927 6.68569 5.80177 0.004690 -0.000600 0.002785
12.28892 5.44099 5.99020 0.019322 -0.006673 -0.010840
11.37175 7.51192 4.68711 -0.001434 0.001804 0.006696
10.61156 8.65814 4.90134 -0.010463 0.012132 -0.007420
10.08901 8.99006 6.15317 -0.003771 0.004335 0.001847
10.16920 8.15284 7.25444 0.002128 0.010131 -0.016302
9.31039 10.23856 6.02826 -0.011939 0.009115 0.022191
10.07564 9.64282 3.92252 0.006168 -0.013523 0.013703
8.58747 11.67359 4.14654 -0.007349 0.000847 -0.001009
7.79241 11.56397 3.00091 0.006400 -0.016649 -0.000201
6.99655 12.63446 2.59060 -0.010657 0.019237 -0.005295
7.02980 0.35081 3.33816 0.007524 -0.006799 0.005064
7.86932 0.47437 4.45139 -0.009810 0.009440 -0.008184
8.63097 12.88491 4.85003 0.004920 -0.008186 0.006525
5.57836 1.71380 1.94515 -0.000398 -0.003535 -0.007263
4.39090 2.44405 2.04994 -0.006201 0.002214 0.010818
3.74943 2.85696 0.88470 0.002881 -0.000886 0.001367
4.27356 2.53819 13.09913 -0.001065 -0.001711 0.004351
5.45704 1.80518 13.01844 0.009849 -0.011000 -0.008076
6.12840 1.40021 0.70067 0.006026 -0.010526 -0.011477
12.04186 6.85196 10.95214 -0.009843 -0.043311 0.022705
3.37756 8.48417 1.83622 -0.004079 -0.004613 -0.008258
6.18294 2.13501 8.83110 0.002177 -0.009156 -0.006806
8.38179 7.42056 12.36522 0.003095 0.004979 0.009381
13.35674 12.98211 4.39503 0.004612 0.001560 0.003206
12.27930 1.01987 10.90421 0.032214 0.008707 0.000517
6.70727 5.61265 4.89964 -0.017484 -0.007473 0.005138
3.74264 9.65916 9.47896 -0.012834 -0.015641 -0.013421
12.03489 5.00995 7.33742 -0.006697 0.018934 0.001828
9.28393 10.55393 4.66576 0.002309 -0.010012 0.004926
3.75331 11.08456 6.71781 -0.004597 -0.009467 -0.005330
12.15849 4.83455 12.11149 -0.023820 -0.020209 -0.008969
12.51098 8.95393 10.07568 0.006780 -0.019972 0.017076
3.08136 6.23367 2.43884 -0.016289 0.026777 -0.026292
3.29911 10.48689 0.60786 0.012879 0.030791 0.006259
12.22934 11.44945 12.63897 0.018729 0.021643 0.003419
7.75872 1.03249 10.18116 -0.007164 0.016033 0.005538
4.78937 3.80901 7.97656 -0.006613 0.000276 -0.011291
9.74461 5.72374 13.27930 0.004096 0.001513 0.006838
6.46822 8.39886 11.40181 0.006667 -0.023362 -0.008203
10.92577 2.74519 2.61465 -0.014210 0.012068 0.006974
11.91692 11.25040 5.04939 0.009903 0.007367 -0.002255
1.50498 1.27331 4.57727 -0.007900 -0.011759 0.009946
10.31138 13.28619 10.30979 -0.058490 -0.018804 0.001003
2.24773 3.71494 11.02486 0.019459 0.006453 -0.001206
1.23330 1.00861 10.84019 -0.005358 -0.015127 -0.005834
4.69348 4.41260 5.11717 0.042485 0.048237 0.008652
8.16521 7.42726 4.87330 -0.032127 -0.011712 0.008644
2.00379 8.09012 9.15247 0.020458 0.004911 -0.006380
5.91542 10.58763 9.39052 -0.025851 -0.014470 -0.004357
6.19914 1.42218 3.14699 0.019792 -0.016723 0.021257
10.50955 5.63616 9.00793 -0.013185 -0.007826 0.016879
13.03995 4.87687 5.21366 -0.019666 0.018812 0.003517
8.75448 10.85651 6.93360 0.010075 -0.015161 -0.008655
10.21760 9.66097 2.71510 -0.003217 0.006822 -0.013991
1.32850 9.91342 11.92020 0.007412 -0.011481 0.012117
1.02545 5.26214 0.46485 -0.006577 -0.002166 -0.003672
5.20532 10.35157 2.41164 -0.000965 0.002747 0.011539
5.36095 11.61629 4.54521 -0.008452 -0.008808 0.007953
2.19128 9.20247 6.19014 -0.007458 -0.005447 -0.000719
2.04789 7.92650 4.05822 -0.002445 -0.001771 -0.006804
6.46392 11.55359 6.70273 -0.000760 -0.006961 -0.001106
7.51978 0.07398 7.70971 0.001627 0.007717 0.007797
3.60867 1.71354 8.49535 -0.001764 0.003532 0.003481
2.54673 13.13895 7.49314 -0.010202 -0.008679 -0.003718
5.35718 6.17577 9.68918 0.002281 -0.004758 -0.006966
8.92694 3.28185 11.85787 0.002288 0.002845 0.008765
10.26697 7.66809 0.77633 -0.001451 0.010848 -0.000205
12.01058 9.40438 0.84656 0.011933 0.012664 -0.001815
10.11921 11.46066 11.04248 0.011618 0.003535 -0.007404
8.37995 9.71632 10.93847 0.001701 -0.005827 -0.002627
1.21641 11.84407 0.10454 0.011635 0.001992 0.003413
1.78005 12.53208 2.42496 0.008119 0.000492 0.012980
11.04582 13.03941 3.24822 0.004539 -0.001576 -0.001555
10.48554 12.25125 0.97551 0.008215 0.001348 -0.005828
1.47746 1.83609 7.60869 -0.006079 -0.011430 0.004396
10.88884 12.19149 7.70703 0.003310 0.001938 -0.004554
9.80258 1.08919 11.93727 0.005788 0.000377 0.006571
9.15712 1.86788 0.70972 -0.006318 -0.001812 -0.007636
13.28216 2.64975 1.64580 -0.015502 -0.003662 -0.004842
0.48247 1.85609 12.88783 -0.006209 -0.000602 0.009931
8.96040 4.04516 1.18371 -0.010371 0.004435 -0.000987
7.04694 5.22514 2.22939 -0.006983 0.005641 -0.005188
8.48789 4.11822 6.12632 0.000574 -0.000685 0.001948
10.38593 2.87969 5.07044 0.001225 0.002652 0.005592
7.24665 9.08899 7.22180 -0.006197 0.001420 0.002888
3.12797 6.14184 7.16608 0.005131 0.002407 -0.005476
1.09498 10.13700 9.28570 0.003842 0.009424 0.002346
13.40123 12.09771 9.93443 -0.000244 -0.008022 -0.009629
3.59423 0.32140 11.54204 -0.004043 -0.011722 -0.006750
4.72970 11.67361 11.03432 -0.001780 0.006843 0.000174
13.22157 3.33339 11.21712 0.011857 -0.005977 -0.015963
11.50038 3.39635 9.42483 0.009401 -0.004644 0.004759
1.16773 5.00769 6.92144 -0.006118 -0.002205 -0.005601
2.90338 4.39787 8.57645 -0.005228 0.001028 -0.013465
11.80662 7.26159 3.71917 -0.004642 0.004064 -0.012854
9.71817 8.39794 8.21563 -0.008044 0.000115 0.022962
7.77227 10.62655 2.44556 -0.005686 -0.000381 -0.000926
6.34146 12.52035 1.72780 0.011385 -0.009177 0.004693
7.85338 1.41059 5.00614 0.007890 -0.010611 0.001413
9.26118 12.98016 5.73185 0.000214 0.001420 0.008453
4.00077 2.69281 3.03776 0.009305 -0.001590 0.012094
2.83006 3.43958 0.96104 0.003485 0.007561 0.014265
5.87582 1.52771 12.05058 -0.004852 0.002194 0.006794
7.06423 0.84907 0.62272 0.008894 -0.007898 -0.004079
11.25807 6.60087 10.34160 -0.008586 -0.005547 -0.005253
3.75489 2.86496 12.19973 -0.004805 -0.003330 0.003757
-----------------------------------------------------------------------------------
total drift: -0.017545 -0.050632 0.030684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4891389740 eV
energy without entropy= -1428.5387145649 energy(sigma->0) = -1428.50566417
d Force = 0.1608312E-03[ 0.269E-04, 0.295E-03] d Energy = 0.1590218E-03 0.181E-05
d Force = 0.1851700E+00[ 0.185E+00, 0.186E+00] d Ewald = 0.1851696E+00 0.456E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4650543E-03 (-0.6557242E-02)
number of electron 692.0000035 magnetization
augmentation part 29.5078458 magnetization
free energy = -0.142848961084E+04 energy without entropy= -0.142853924072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1279578E-03 (-0.1608418E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5078053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
0.9520
free energy = -0.142848973879E+04 energy without entropy= -0.142853939039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.7894880E-05 (-0.4963196E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5078053 magnetization
free energy = -0.142848973090E+04 energy without entropy= -0.142853943639E+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 -57.1298 2 -55.2129 3 -55.2326 4 -57.1495 5 -55.0760
6 -55.2785 7 -55.2944 8 -55.1799 9 -57.2145 10 -57.2363
11 -55.3217 12 -54.4065 13 -54.2905 14 -55.8377 15 -54.3421
16 -54.4613 17 -55.6539 18 -54.2358 19 -54.3371 20 -55.3780
21 -54.3877 22 -54.2272 23 -57.4036 24 -55.5142 25 -55.5109
26 -57.4471 27 -55.4148 28 -55.5208 29 -55.4857 30 -55.3349
31 -57.3837 32 -57.4307 33 -55.3034 34 -54.1053 35 -54.0613
36 -55.4200 37 -53.8652 38 -54.1288 39 -55.5669 40 -54.1330
41 -54.3014 42 -55.2508 43 -54.2624 44 -54.1223 45 -57.2967
46 -55.3220 47 -55.4029 48 -57.2887 49 -55.2704 50 -55.4739
51 -55.2431 52 -55.1890 53 -56.9312 54 -57.4848 55 -55.3644
56 -54.1970 57 -54.2834 58 -55.6933 59 -54.1727 60 -54.2667
61 -55.9717 62 -54.3758 63 -54.5521 64 -55.3999 65 -54.6583
66 -54.5006 67 -57.2109 68 -55.3832 69 -55.3835 70 -57.2738
71 -55.2218 72 -55.3281 73 -55.3743 74 -55.3040 75 -57.3145
76 -57.1651 77 -55.3042 78 -54.1628 79 -54.2154 80 -55.7437
81 -54.1297 82 -54.1815 83 -56.4329 84 -55.0182 85 -55.0179
86 -56.0346 87 -55.1717 88 -54.6090 89 -57.8582 90 -55.5853
91 -55.5923 92 -57.7051 93 -55.3982 94 -55.4272 95 -55.4078
96 -55.3859 97 -57.3349 98 -57.2814 99 -55.4430 100 -54.5335
101 -54.4218 102 -55.8533 103 -54.3042 104 -54.5119 105 -55.4519
106 -53.7784 107 -53.8378 108 -53.6425 109 -53.9694 110 -54.0332
111 -70.2544 112 -70.5894 113 -70.8903 114 -70.8546 115 -70.6782
116 -70.5525 117 -70.5856 118 -70.6803 119 -71.1738 120 -70.7818
121 -77.2335 122 -75.8261 123 -75.7933 124 -75.9169 125 -75.9773
126 -76.8561 127 -76.0792 128 -76.1723 129 -76.1300 130 -76.1376
131 -77.2890 132 -76.0775 133 -75.9235 134 -75.5147 135 -75.7393
136 -77.1723 137 -75.8378 138 -76.0068 139 -75.9986 140 -75.8689
141 -77.1173 142 -76.6792 143 -76.4254 144 -76.0469 145 -75.9698
146 -37.9366 147 -38.0875 148 -37.5953 149 -37.6059 150 -37.7294
151 -37.7431 152 -37.4634 153 -37.4898 154 -37.7304 155 -37.6326
156 -38.3923 157 -38.2015 158 -37.2665 159 -37.4027 160 -36.9452
161 -37.2658 162 -37.3262 163 -37.4137 164 -37.5670 165 -37.4297
166 -38.2699 167 -38.1014 168 -37.2334 169 -37.7061 170 -37.3961
171 -37.4203 172 -37.6059 173 -37.7088 174 -38.0179 175 -37.8505
176 -38.1532 177 -38.2488 178 -37.2512 179 -37.6576 180 -37.3562
181 -37.1892 182 -37.8529 183 -38.0902 184 -38.1722 185 -37.7308
186 -38.3108 187 -38.3491 188 -37.6878 189 -37.7285 190 -37.5828
191 -37.8013 192 -36.8698 193 -37.0261 194 -37.3246 195 -37.5640
196 -39.8373 197 -36.8044
E-fermi : -0.3799 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9680 2.00000
2 -22.6422 2.00000
3 -22.6318 2.00000
4 -22.6100 2.00000
5 -22.5972 2.00000
6 -22.5622 2.00000
7 -22.5321 2.00000
8 -22.5146 2.00000
9 -22.4442 2.00000
10 -22.4243 2.00000
11 -22.3808 2.00000
12 -22.3707 2.00000
13 -22.3284 2.00000
14 -22.2886 2.00000
15 -22.2055 2.00000
16 -22.0826 2.00000
17 -22.0689 2.00000
18 -21.9586 2.00000
19 -21.9116 2.00000
20 -21.8663 2.00000
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22 -21.8435 2.00000
23 -21.7805 2.00000
24 -21.7194 2.00000
25 -21.4740 2.00000
26 -20.2488 2.00000
27 -19.9419 2.00000
28 -19.8804 2.00000
29 -19.8462 2.00000
30 -19.7546 2.00000
31 -19.7165 2.00000
32 -19.7061 2.00000
33 -19.6704 2.00000
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35 -19.3660 2.00000
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65 -14.4007 2.00000
66 -14.3119 2.00000
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69 -14.1735 2.00000
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93 -11.9595 2.00000
94 -11.7205 2.00000
95 -11.6739 2.00000
96 -11.5988 2.00000
97 -11.4372 2.00000
98 -11.4250 2.00000
99 -11.3032 2.00000
100 -11.1968 2.00000
101 -11.1480 2.00000
102 -11.0498 2.00000
103 -11.0186 2.00000
104 -10.9686 2.00000
105 -10.9508 2.00000
106 -10.8766 2.00000
107 -10.8119 2.00000
108 -10.6689 2.00000
109 -10.6315 2.00000
110 -10.5479 2.00000
111 -10.5220 2.00000
112 -10.5115 2.00000
113 -10.3984 2.00000
114 -10.3570 2.00000
115 -10.3116 2.00000
116 -10.2454 2.00000
117 -10.2438 2.00000
118 -10.1827 2.00000
119 -10.1634 2.00000
120 -10.0816 2.00000
121 -10.0332 2.00000
122 -9.9836 2.00000
123 -9.8987 2.00000
124 -9.7783 2.00000
125 -9.6887 2.00000
126 -9.5478 2.00000
127 -9.4476 2.00000
128 -9.3968 2.00000
129 -9.3049 2.00000
130 -9.1973 2.00000
131 -9.1501 2.00000
132 -9.0929 2.00000
133 -9.0706 2.00000
134 -9.0189 2.00000
135 -8.9316 2.00000
136 -8.8387 2.00000
137 -8.7949 2.00000
138 -8.7785 2.00000
139 -8.7690 2.00000
140 -8.6862 2.00000
141 -8.6733 2.00000
142 -8.4452 2.00000
143 -8.3807 2.00000
144 -8.3248 2.00000
145 -8.2628 2.00000
146 -8.1184 2.00000
147 -8.0820 2.00000
148 -8.0645 2.00000
149 -7.9929 2.00000
150 -7.8784 2.00000
151 -7.8410 2.00000
152 -7.8253 2.00000
153 -7.7742 2.00000
154 -7.7603 2.00000
155 -7.6871 2.00000
156 -7.6482 2.00000
157 -7.6059 2.00000
158 -7.5539 2.00000
159 -7.5059 2.00000
160 -7.3994 2.00000
161 -7.3681 2.00000
162 -7.3228 2.00000
163 -7.2756 2.00000
164 -7.1942 2.00000
165 -7.1720 2.00000
166 -7.1363 2.00000
167 -7.1210 2.00000
168 -7.1014 2.00000
169 -7.0953 2.00000
170 -7.0752 2.00000
171 -7.0333 2.00000
172 -7.0102 2.00000
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174 -6.9830 2.00000
175 -6.9399 2.00000
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177 -6.8901 2.00000
178 -6.8674 2.00000
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180 -6.7998 2.00000
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182 -6.7721 2.00000
183 -6.7266 2.00000
184 -6.7164 2.00000
185 -6.6659 2.00000
186 -6.6615 2.00000
187 -6.6362 2.00000
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190 -6.5507 2.00000
191 -6.4979 2.00000
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195 -6.3750 2.00000
196 -6.3555 2.00000
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198 -6.3312 2.00000
199 -6.3114 2.00000
200 -6.2699 2.00000
201 -6.2452 2.00000
202 -6.2040 2.00000
203 -6.1735 2.00000
204 -6.1597 2.00000
205 -6.1242 2.00000
206 -6.1011 2.00000
207 -6.0816 2.00000
208 -6.0741 2.00000
209 -6.0267 2.00000
210 -6.0024 2.00000
211 -5.9832 2.00000
212 -5.9699 2.00000
213 -5.9276 2.00000
214 -5.9205 2.00000
215 -5.8943 2.00000
216 -5.8812 2.00000
217 -5.8670 2.00000
218 -5.8433 2.00000
219 -5.8281 2.00000
220 -5.8019 2.00000
221 -5.7742 2.00000
222 -5.7451 2.00000
223 -5.7327 2.00000
224 -5.6903 2.00000
225 -5.6699 2.00000
226 -5.6594 2.00000
227 -5.6145 2.00000
228 -5.5936 2.00000
229 -5.5527 2.00000
230 -5.5283 2.00000
231 -5.5091 2.00000
232 -5.4978 2.00000
233 -5.4918 2.00000
234 -5.4401 2.00000
235 -5.4272 2.00000
236 -5.3760 2.00000
237 -5.3538 2.00000
238 -5.3319 2.00000
239 -5.3056 2.00000
240 -5.2834 2.00000
241 -5.2595 2.00000
242 -5.2318 2.00000
243 -5.2164 2.00000
244 -5.1866 2.00000
245 -5.1647 2.00000
246 -5.1562 2.00000
247 -5.0949 2.00000
248 -5.0757 2.00000
249 -5.0692 2.00000
250 -5.0496 2.00000
251 -5.0327 2.00000
252 -4.9860 2.00000
253 -4.9543 2.00000
254 -4.9400 2.00000
255 -4.9128 2.00000
256 -4.8948 2.00000
257 -4.8278 2.00000
258 -4.8159 2.00000
259 -4.7906 2.00000
260 -4.7589 2.00000
261 -4.7429 2.00000
262 -4.7105 2.00000
263 -4.6701 2.00000
264 -4.6165 2.00000
265 -4.6047 2.00000
266 -4.5389 2.00000
267 -4.4651 2.00000
268 -4.3744 2.00000
269 -4.3196 2.00000
270 -4.2952 2.00000
271 -4.2721 2.00000
272 -4.1232 2.00000
273 -4.1194 2.00000
274 -4.0908 2.00000
275 -4.0569 2.00000
276 -3.9676 2.00000
277 -3.9660 2.00000
278 -3.8454 2.00000
279 -3.7889 2.00000
280 -3.6881 2.00000
281 -3.5859 2.00000
282 -3.5420 2.00000
283 -3.4284 2.00000
284 -3.4217 2.00000
285 -3.4013 2.00000
286 -3.3833 2.00000
287 -3.2450 2.00000
288 -3.1127 2.00000
289 -3.0400 2.00000
290 -2.9650 2.00000
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294 -2.8479 2.00000
295 -2.8236 2.00000
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298 -2.7310 2.00000
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300 -2.6587 2.00000
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302 -2.6025 2.00000
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305 -2.4919 2.00000
306 -2.4703 2.00000
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310 -2.3475 2.00000
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315 -2.2109 2.00000
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342 -0.8718 2.00277
343 -0.6969 2.04752
344 -0.6290 2.07079
345 -0.5383 1.97601
346 -0.5152 1.90291
347 0.5169 -0.00000
348 0.6053 -0.00000
349 0.8115 -0.00000
350 0.8700 -0.00000
351 1.0462 -0.00000
352 1.1709 -0.00000
353 1.6276 -0.00000
354 1.6482 -0.00000
355 1.7932 -0.00000
356 1.8177 -0.00000
357 1.8721 -0.00000
358 1.9327 -0.00000
359 1.9528 -0.00000
360 2.1382 -0.00000
361 2.2004 -0.00000
362 2.7062 -0.00000
363 2.9401 -0.00000
364 3.0388 -0.00000
365 3.0517 -0.00000
366 3.1024 -0.00000
367 3.1912 -0.00000
368 3.2201 -0.00000
369 3.2475 -0.00000
370 3.3270 -0.00000
371 3.3409 -0.00000
372 3.3808 -0.00000
373 3.4075 -0.00000
374 3.5040 -0.00000
375 3.5691 -0.00000
376 3.5713 -0.00000
377 3.6165 -0.00000
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379 3.7176 -0.00000
380 3.8040 -0.00000
381 3.8381 -0.00000
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384 4.2016 -0.00000
385 4.4268 -0.00000
386 4.5862 -0.00000
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391 4.7515 -0.00000
392 4.7892 -0.00000
393 4.8239 -0.00000
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431 6.7292 0.00000
432 6.7507 0.00000
433 6.7635 0.00000
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437 6.9109 0.00000
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447 7.2265 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
9.126 -4.358 -0.452 -0.027 -0.313 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.050 0.240 0.067 0.002 0.045
-0.452 0.286 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.027 0.050 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.530 0.035 0.027 0.131
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-0.070 0.045 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 -3806.29222 75.03407 -3007.15395 -190.37423 2259.33145 1110.07830
Hartree 5999.05918 9644.72798 6498.24858 -306.66509 1151.31266 201.76422
E(xc) -2772.53015 -2774.42324 -2772.23143 0.93043 5.80125 4.87133
Local -10827.53332-18446.29397-12184.55530 522.83350 -3339.27670 -1232.71533
n-local -1260.06764 -1258.72308 -1257.85231 -8.29875 -0.16302 -5.26115
augment 137.07670 139.32882 140.83618 -0.36234 2.29828 0.27531
Kinetic 11609.72624 11703.78364 11664.00639 -14.39805 -80.01403 -74.22732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2621209 -16.2666883 -18.4027531 3.6654866 -0.7101044 4.7853568
in kB -13.2807902 -10.6619872 -12.0620691 2.4025401 -0.4654373 3.1365581
external PRESSURE = -12.0016155 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.828E+01 0.441E+01 0.603E+02 -.474E-12 -.629E-12 0.711E-12 -.833E+01 -.446E+01 -.604E+02 0.317E-01 -.489E-02 0.446E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58206 5.95630 11.86604 0.010490 0.006980 0.010255
0.27841 6.68600 12.46435 -0.007331 0.002578 -0.004562
0.36515 7.96173 11.88861 0.002951 0.003543 0.005224
12.75499 8.04606 10.85917 0.003793 0.014950 -0.004781
1.28828 8.90460 12.32618 -0.003986 -0.007993 -0.003344
2.10124 8.48514 13.37242 0.006388 -0.002334 0.000893
2.02789 7.20022 0.45892 0.000123 0.000370 -0.006875
1.11977 6.24902 0.01130 -0.001006 -0.004079 -0.000839
2.87903 7.16595 1.67494 0.014262 0.000268 0.019642
2.99497 9.31304 0.74553 -0.004414 -0.011791 -0.002162
3.63684 9.05749 3.11164 0.001067 -0.003848 -0.011024
4.56991 10.08240 3.25305 -0.008064 -0.007233 0.002555
4.65302 10.79502 4.45027 -0.010392 -0.004815 0.011223
3.79649 10.45853 5.49694 0.001864 0.005147 -0.004314
2.86857 9.41801 5.36347 0.009544 0.009591 -0.005078
2.78809 8.71728 4.17444 0.008797 0.011119 -0.003924
4.43258 12.25856 7.01677 -0.002517 -0.012256 -0.010527
5.82038 12.35970 7.04829 0.021843 0.000893 0.003555
6.43626 0.01803 7.62110 -0.004971 0.000580 0.000881
5.62433 1.02479 8.14499 0.008668 0.003747 -0.000681
4.23213 0.93089 8.06927 -0.005684 0.006544 0.003206
3.62396 13.28036 7.50025 -0.002288 0.001098 0.001837
7.17563 2.04745 9.84116 -0.003675 -0.015865 -0.007717
7.28956 3.41477 10.41426 -0.000083 0.007017 0.000926
6.32833 4.22779 9.80563 0.003409 -0.008406 -0.007946
5.64595 3.43278 8.76454 0.003890 0.000847 -0.001473
6.11946 5.55643 10.15932 -0.008470 0.007823 -0.004643
6.99169 6.03748 11.12615 -0.000565 -0.003251 0.005421
7.97291 5.23224 11.71027 -0.005212 0.011160 0.010808
8.14748 3.88973 11.39861 0.007870 -0.005927 0.011543
8.82378 6.08497 12.56473 -0.002538 0.002456 0.006204
7.18090 7.42861 11.61197 0.000461 0.024108 0.012152
9.23919 8.54098 12.55632 -0.002471 -0.000973 0.001665
10.24444 8.47956 0.05657 -0.000249 0.003996 0.000237
11.23514 9.45087 0.08386 0.001070 -0.011269 0.006114
11.20207 10.50463 12.64545 0.007613 0.004376 -0.001998
10.16507 10.61069 11.71996 -0.004888 -0.003947 -0.012765
9.18399 9.62695 11.66819 0.005676 -0.001713 -0.001344
12.55228 11.94482 0.42458 0.005900 0.001841 -0.002979
0.42062 12.10581 0.80165 0.004487 0.004082 -0.000458
0.73829 12.50126 2.10639 0.005419 -0.000731 -0.007394
13.17742 12.76813 2.99690 0.001747 0.001779 -0.002566
11.84363 12.74594 2.56606 -0.001271 0.002569 0.001776
11.52529 12.31969 1.29314 0.002826 0.007299 0.000179
12.52497 12.28529 5.29030 -0.001567 0.005467 0.003520
12.57644 13.00056 6.57040 -0.000051 0.001223 0.005619
0.19342 0.48384 6.50539 0.004135 0.004344 0.001928
0.67626 0.53652 5.08047 0.006438 0.005142 0.007911
0.61360 1.17345 7.64001 -0.007931 -0.008750 0.001402
13.31530 0.93294 8.78938 -0.001378 0.000417 0.011141
12.15092 0.16984 8.76494 0.002004 -0.004396 -0.004020
11.75201 12.85866 7.67531 0.007148 0.006964 -0.001854
11.45486 0.27649 10.05988 0.015620 0.001160 -0.011840
0.04499 1.49158 10.20406 0.000929 0.013802 0.002972
11.91974 1.44361 12.21845 0.008605 -0.006517 -0.001831
10.56968 1.45969 12.61492 -0.008789 -0.005372 -0.003736
10.20488 1.90517 0.41354 -0.005578 0.005093 0.002324
11.17605 2.36883 1.30222 0.004017 0.002854 0.003916
12.52203 2.33300 0.92928 0.004986 0.003437 -0.002009
12.89483 1.86239 13.14367 -0.004031 -0.006378 -0.005057
9.77810 3.36218 3.06218 -0.008791 0.009481 0.006417
8.82945 4.00816 2.26185 0.001878 -0.000315 -0.001956
7.76327 4.69098 2.85493 -0.001673 0.002613 -0.009086
7.63257 4.73430 4.24161 0.005068 -0.004109 -0.007800
8.57723 4.07180 5.03872 0.002284 -0.000221 0.004804
9.63738 3.38562 4.45826 0.001945 0.001911 -0.000803
5.39443 5.36051 5.40669 -0.020347 0.001021 0.010968
5.11738 6.50370 6.35407 -0.004576 -0.004385 0.002144
6.22691 7.35763 6.34473 -0.005818 0.006083 0.016239
7.17115 6.86733 5.31651 0.000114 0.003828 0.000049
6.37221 8.43845 7.21283 -0.017724 -0.004313 0.003078
5.30176 8.64819 8.07208 -0.003046 0.001835 -0.003311
4.14716 7.86383 8.03107 -0.006166 -0.003472 -0.009516
4.02352 6.75900 7.18347 0.003498 0.006518 0.000031
3.14306 8.49034 8.94034 -0.000314 0.001803 -0.005008
5.10199 9.74897 9.04764 0.001727 0.002298 -0.012823
3.03474 10.78305 10.01367 -0.004091 0.004359 -0.005220
1.67024 10.93819 9.74231 0.007794 -0.009311 -0.009958
1.00029 12.10756 10.09427 -0.001051 0.008795 -0.004604
1.70192 13.18893 10.63585 -0.006169 -0.003530 -0.007728
3.03193 12.99067 11.02459 -0.014302 0.008606 -0.005732
3.69020 11.79321 10.74013 -0.004360 -0.001473 -0.008214
1.48419 3.64582 10.05522 -0.002983 -0.005554 -0.005253
0.08501 3.06800 10.20747 -0.003607 -0.010815 0.001707
12.55769 3.56071 9.21930 -0.000005 0.000534 0.005557
12.95437 4.27692 8.14108 0.000626 0.001615 0.001138
0.89366 4.53164 7.86295 0.003847 -0.002162 0.008908
1.85002 4.18665 8.75556 0.000467 0.007658 -0.013536
11.06399 5.84419 7.93038 0.007393 0.003802 -0.009952
10.85467 6.97089 7.01458 0.005485 -0.004516 0.003377
11.49928 6.68597 5.80206 0.007941 -0.002207 -0.006205
12.28907 5.44128 5.99024 0.006513 0.003351 -0.004998
11.37170 7.51205 4.68716 -0.000443 0.000760 0.004159
10.61150 8.65825 4.90119 -0.009798 0.008426 -0.005289
10.08894 8.99009 6.15301 -0.002773 0.003108 0.006802
10.16926 8.15305 7.25433 0.000036 0.004235 -0.007316
9.31034 10.23845 6.02845 -0.006267 0.004045 0.009347
10.07558 9.64280 3.92242 0.004665 -0.010218 0.006983
8.58742 11.67341 4.14667 -0.006162 0.001023 -0.000877
7.79251 11.56372 3.00097 0.000924 -0.005530 -0.000777
6.99665 12.63437 2.59056 -0.006140 0.016848 -0.000645
7.02989 0.35077 3.33819 0.013990 -0.016808 0.007042
7.86939 0.47431 4.45143 -0.004413 -0.000018 -0.007379
8.63104 12.88472 4.85023 -0.002396 -0.002836 -0.000259
5.57839 1.71350 1.94523 0.001931 -0.002896 0.000869
4.39105 2.44390 2.05028 -0.001572 -0.000361 0.008207
3.74979 2.85682 0.88497 -0.002206 0.001316 0.000985
4.27356 2.53809 13.09927 0.001053 -0.002890 0.000445
5.45710 1.80505 13.01843 0.003705 -0.007836 -0.007762
6.12832 1.40004 0.70067 0.011182 -0.012695 -0.010441
12.04155 6.85145 10.95239 -0.004691 -0.024406 0.017034
3.37765 8.48423 1.83623 -0.002173 -0.000743 -0.006368
6.18315 2.13509 8.83088 -0.001611 -0.011918 -0.009357
8.38159 7.42064 12.36563 0.006870 0.010645 0.010246
13.35693 12.98222 4.39507 0.001932 0.000417 0.006194
12.27944 1.01961 10.90438 0.025728 0.004977 -0.006475
6.70710 5.61249 4.89991 -0.013054 -0.000826 0.005811
3.74237 9.65920 9.47861 -0.007026 -0.013846 -0.012233
12.03509 5.01039 7.33752 -0.006020 0.012531 0.005384
9.28384 10.55381 4.66582 0.003678 -0.010580 0.004784
3.75317 11.08432 6.71752 -0.000788 0.002316 0.008058
12.15788 4.83425 12.11113 -0.015538 -0.010326 -0.007633
12.51126 8.95360 10.07605 0.001141 -0.008648 0.005351
3.08100 6.23394 2.43855 -0.010023 0.006586 -0.006687
3.29942 10.48726 0.60831 0.006835 0.009611 0.006680
12.22954 11.44988 12.63886 0.014214 0.014494 0.000568
7.75868 1.03249 10.18149 -0.001231 0.002196 0.007140
4.78913 3.80883 7.97612 -0.002287 -0.000268 -0.007757
9.74489 5.72391 13.27959 0.002997 0.002092 0.006513
6.46817 8.39875 11.40152 -0.004203 -0.003943 -0.010252
10.92565 2.74547 2.61459 -0.008676 0.006900 0.000218
11.91727 11.25076 5.04942 0.008149 0.004656 -0.001379
1.50493 1.27312 4.57760 -0.000933 -0.004883 0.007181
10.31097 13.28620 10.30942 -0.026824 -0.005894 -0.005292
2.24822 3.71516 11.02446 0.013609 0.004273 -0.005571
1.23317 1.00842 10.83996 -0.005744 -0.009209 -0.003082
4.69373 4.41302 5.11719 0.014074 0.013077 -0.000552
8.16447 7.42720 4.87345 -0.012117 0.000490 0.001754
2.00415 8.08997 9.15225 0.007758 0.000853 -0.004752
5.91485 10.58753 9.39052 -0.013323 -0.005589 -0.001545
6.19947 1.42187 3.14733 0.007575 -0.005152 0.007982
10.50937 5.63586 9.00808 -0.006804 -0.004475 0.004306
13.03952 4.87730 5.21341 -0.008036 0.009803 -0.003619
8.75466 10.85614 6.93381 0.003382 -0.006824 -0.001143
10.21754 9.66110 2.71485 -0.004179 0.006438 -0.003462
1.32903 9.91351 11.92069 0.002732 -0.013361 0.007776
1.02495 5.26199 0.46451 -0.002626 -0.002374 0.000169
5.20538 10.35178 2.41204 -0.000921 0.001827 0.009639
5.36111 11.61641 4.54544 -0.008188 -0.007751 0.008396
2.19113 9.20226 6.18993 -0.007450 -0.004311 0.000606
2.04764 7.92634 4.05805 -0.001447 -0.001061 -0.006582
6.46369 11.55369 6.70282 -0.000818 -0.006491 -0.000759
7.51993 0.07455 7.71018 -0.004171 0.003547 0.004681
3.60895 1.71339 8.49535 -0.001958 0.002343 0.002439
2.54653 13.13848 7.49292 -0.006563 -0.005518 -0.002279
5.35722 6.17549 9.68886 0.002248 -0.002091 -0.005814
8.92699 3.28215 11.85820 0.001064 0.000758 0.007158
10.26671 7.66832 0.77620 0.001063 0.014032 -0.000055
12.01089 9.40486 0.84638 0.010495 0.011284 -0.002427
10.11972 11.46069 11.04243 0.010175 0.003209 -0.008823
8.38002 9.71591 10.93850 0.004944 -0.003157 -0.001596
1.21659 11.84415 0.10475 0.010899 0.002954 0.004868
1.78034 12.53212 2.42542 0.005690 0.000042 0.011134
11.04596 13.03939 3.24818 0.004990 -0.002061 -0.001597
10.48574 12.25125 0.97523 0.010989 0.002616 -0.003444
1.47765 1.83601 7.60880 -0.005362 -0.010800 0.004210
10.88879 12.19146 7.70692 -0.000928 -0.001603 -0.005295
9.80246 1.08909 11.93728 0.003213 -0.001564 0.003419
9.15700 1.86776 0.70936 -0.006822 -0.000621 -0.005747
13.28214 2.64975 1.64591 -0.015371 -0.003087 -0.004123
0.48237 1.85610 12.88819 -0.008423 -0.001329 0.008687
8.96018 4.04524 1.18353 -0.011749 0.004908 0.002939
7.04699 5.22510 2.22920 -0.008549 0.006871 -0.002441
8.48785 4.11821 6.12653 0.000625 -0.000526 0.000711
10.38569 2.87995 5.07053 0.000136 0.003561 0.002704
7.24645 9.08916 7.22200 -0.004221 0.000908 0.001053
3.12793 6.14170 7.16584 0.003013 0.002548 -0.004389
1.09475 10.13685 9.28553 0.002853 0.006454 0.000327
13.40134 12.09718 9.93404 0.001276 -0.004428 -0.008175
3.59435 0.32135 11.54204 -0.003271 -0.009349 -0.005657
4.72944 11.67411 11.03442 0.001065 0.002737 -0.001422
13.22177 3.33334 11.21704 0.010583 -0.005473 -0.012265
11.50042 3.39608 9.42519 0.015800 -0.002690 0.002537
1.16767 5.00759 6.92130 -0.004193 0.001267 -0.011526
2.90340 4.39789 8.57591 -0.001351 0.002564 -0.012645
11.80627 7.26195 3.71884 -0.004942 0.002665 -0.006914
9.71826 8.39756 8.21588 -0.007143 0.002855 0.016982
7.77190 10.62660 2.44534 -0.003433 -0.004544 -0.000600
6.34169 12.51997 1.72775 0.010202 -0.007705 0.004005
7.85369 1.41036 5.00630 0.006696 -0.007510 0.001848
9.26105 12.98038 5.73204 0.002593 -0.000814 0.010481
4.00113 2.69273 3.03812 0.008310 -0.001141 0.012615
2.83058 3.43959 0.96140 0.001415 0.008637 0.014186
5.87566 1.52778 12.05047 -0.003349 0.001158 0.006752
7.06424 0.84900 0.62254 0.007961 -0.007844 -0.003129
11.25790 6.60046 10.34161 -0.008995 -0.007653 -0.004331
3.75480 2.86477 12.19968 -0.002961 -0.003932 0.009570
-----------------------------------------------------------------------------------
total drift: -0.017115 -0.052456 0.031852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4897308996 eV
energy without entropy= -1428.5394363911 energy(sigma->0) = -1428.50629940
d Force = 0.5888190E-03[ 0.394E-03, 0.784E-03] d Energy = 0.5919255E-03-0.311E-05
d Force =-0.3668235E+00[-0.367E+00,-0.366E+00] d Ewald =-0.3668228E+00-0.675E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000592 1 .order -0.000589 -0.000784 -0.000394
(g-gl).g = 0.358E-02 g.g = 0.362E-02 gl.gl = 0.319E-02
g(Force) = 0.362E-02 g(Stress)= 0.000E+00 ortho = 0.119E-03
gamma = 1.12377
trial = 0.20896
opt step = 0.41993 (harmonic = 0.41993) maximal distance =0.00112680
next E = -1428.489927 (d E = -0.00079)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7255037E-04 (-0.6634218E-02)
number of electron 692.0000033 magnetization
augmentation part 29.5085506 magnetization
free energy = -0.142848981134E+04 energy without entropy= -0.142853953349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1226602E-03 (-0.1572737E-03)
number of electron 692.0000033 magnetization
augmentation part 29.5084819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
0.9832
free energy = -0.142848993401E+04 energy without entropy= -0.142853972180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.7950439E-05 (-0.5026278E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5084819 magnetization
free energy = -0.142848992605E+04 energy without entropy= -0.142853973774E+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 -57.1288 2 -55.2130 3 -55.2323 4 -57.1498 5 -55.0759
6 -55.2784 7 -55.2938 8 -55.1797 9 -57.2147 10 -57.2359
11 -55.3209 12 -54.4056 13 -54.2895 14 -55.8370 15 -54.3411
16 -54.4610 17 -55.6537 18 -54.2358 19 -54.3371 20 -55.3774
21 -54.3874 22 -54.2275 23 -57.4045 24 -55.5138 25 -55.5108
26 -57.4478 27 -55.4142 28 -55.5203 29 -55.4855 30 -55.3345
31 -57.3844 32 -57.4317 33 -55.3035 34 -54.1054 35 -54.0620
36 -55.4205 37 -53.8657 38 -54.1292 39 -55.5674 40 -54.1331
41 -54.3018 42 -55.2514 43 -54.2626 44 -54.1225 45 -57.2958
46 -55.3225 47 -55.4034 48 -57.2883 49 -55.2714 50 -55.4748
51 -55.2444 52 -55.1898 53 -56.9312 54 -57.4850 55 -55.3658
56 -54.1980 57 -54.2844 58 -55.6944 59 -54.1738 60 -54.2677
61 -55.9714 62 -54.3754 63 -54.5514 64 -55.3990 65 -54.6577
66 -54.4999 67 -57.2097 68 -55.3821 69 -55.3824 70 -57.2721
71 -55.2212 72 -55.3271 73 -55.3733 74 -55.3032 75 -57.3126
76 -57.1638 77 -55.3036 78 -54.1623 79 -54.2147 80 -55.7434
81 -54.1292 82 -54.1810 83 -56.4333 84 -55.0184 85 -55.0181
86 -56.0348 87 -55.1713 88 -54.6088 89 -57.8583 90 -55.5852
91 -55.5920 92 -57.7056 93 -55.3982 94 -55.4270 95 -55.4074
96 -55.3858 97 -57.3347 98 -57.2811 99 -55.4425 100 -54.5330
101 -54.4212 102 -55.8532 103 -54.3035 104 -54.5115 105 -55.4527
106 -53.7797 107 -53.8385 108 -53.6437 109 -53.9703 110 -54.0345
111 -70.2537 112 -70.5899 113 -70.8896 114 -70.8539 115 -70.6784
116 -70.5539 117 -70.5820 118 -70.6782 119 -71.1748 120 -70.7809
121 -77.2329 122 -75.8227 123 -75.7960 124 -75.9189 125 -75.9747
126 -76.8569 127 -76.0819 128 -76.1734 129 -76.1309 130 -76.1408
131 -77.2899 132 -76.0760 133 -75.9230 134 -75.5119 135 -75.7393
136 -77.1720 137 -75.8390 138 -76.0070 139 -75.9970 140 -75.8685
141 -77.1180 142 -76.6780 143 -76.4272 144 -76.0483 145 -75.9691
146 -37.9365 147 -38.0874 148 -37.5945 149 -37.6064 150 -37.7287
151 -37.7432 152 -37.4627 153 -37.4887 154 -37.7291 155 -37.6320
156 -38.3925 157 -38.2013 158 -37.2655 159 -37.4028 160 -36.9454
161 -37.2652 162 -37.3249 163 -37.4136 164 -37.5669 165 -37.4287
166 -38.2709 167 -38.1037 168 -37.2353 169 -37.7071 170 -37.3980
171 -37.4204 172 -37.6049 173 -37.7086 174 -38.0181 175 -37.8486
176 -38.1535 177 -38.2492 178 -37.2530 179 -37.6564 180 -37.3573
181 -37.1896 182 -37.8539 183 -38.0876 184 -38.1742 185 -37.7321
186 -38.3094 187 -38.3474 188 -37.6887 189 -37.7286 190 -37.5833
191 -37.8021 192 -36.8715 193 -37.0265 194 -37.3260 195 -37.5643
196 -39.8370 197 -36.8040
E-fermi : -0.3805 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9672 2.00000
2 -22.6421 2.00000
3 -22.6326 2.00000
4 -22.6107 2.00000
5 -22.5986 2.00000
6 -22.5640 2.00000
7 -22.5333 2.00000
8 -22.5148 2.00000
9 -22.4458 2.00000
10 -22.4250 2.00000
11 -22.3839 2.00000
12 -22.3706 2.00000
13 -22.3294 2.00000
14 -22.2887 2.00000
15 -22.2053 2.00000
16 -22.0857 2.00000
17 -22.0729 2.00000
18 -21.9589 2.00000
19 -21.9118 2.00000
20 -21.8671 2.00000
21 -21.8635 2.00000
22 -21.8502 2.00000
23 -21.7739 2.00000
24 -21.7200 2.00000
25 -21.4727 2.00000
26 -20.2501 2.00000
27 -19.9416 2.00000
28 -19.8799 2.00000
29 -19.8463 2.00000
30 -19.7547 2.00000
31 -19.7163 2.00000
32 -19.7065 2.00000
33 -19.6697 2.00000
34 -19.6221 2.00000
35 -19.3655 2.00000
36 -18.1363 2.00000
37 -18.0925 2.00000
38 -17.9529 2.00000
39 -17.9037 2.00000
40 -17.7275 2.00000
41 -17.2569 2.00000
42 -17.1106 2.00000
43 -17.0954 2.00000
44 -16.9525 2.00000
45 -16.8839 2.00000
46 -16.8250 2.00000
47 -16.7425 2.00000
48 -16.6694 2.00000
49 -16.5757 2.00000
50 -16.3853 2.00000
51 -15.9978 2.00000
52 -15.9358 2.00000
53 -15.8384 2.00000
54 -15.7328 2.00000
55 -15.5968 2.00000
56 -15.3385 2.00000
57 -15.2452 2.00000
58 -15.2432 2.00000
59 -15.0389 2.00000
60 -14.9847 2.00000
61 -14.9661 2.00000
62 -14.7603 2.00000
63 -14.7295 2.00000
64 -14.7010 2.00000
65 -14.4008 2.00000
66 -14.3114 2.00000
67 -14.2667 2.00000
68 -14.1974 2.00000
69 -14.1730 2.00000
70 -14.1553 2.00000
71 -14.0641 2.00000
72 -14.0138 2.00000
73 -13.9724 2.00000
74 -13.9465 2.00000
75 -13.9094 2.00000
76 -13.8530 2.00000
77 -13.6903 2.00000
78 -13.6246 2.00000
79 -13.4689 2.00000
80 -13.3679 2.00000
81 -13.0208 2.00000
82 -12.8981 2.00000
83 -12.8548 2.00000
84 -12.7793 2.00000
85 -12.6400 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 -3806.24708 74.35225 -3006.14579 -190.53531 2259.38141 1109.25897
Hartree 5999.31439 9644.39801 6498.70808 -306.87068 1151.33325 200.90385
E(xc) -2772.54078 -2774.43432 -2772.23808 0.93209 5.80183 4.87266
Local -10827.85962-18445.28554-12185.92925 523.27374 -3339.32218 -1230.97635
n-local -1260.08394 -1258.74410 -1257.86505 -8.26698 -0.15617 -5.25650
augment 137.07843 139.33118 140.83843 -0.36577 2.29633 0.27359
Kinetic 11609.82062 11703.91408 11663.93423 -14.62604 -80.07733 -74.33763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2188889 -16.1693563 -18.3983457 3.5410627 -0.7428692 4.7385943
in kB -13.2524537 -10.5981910 -12.0591802 2.3209865 -0.4869130 3.1059077
external PRESSURE = -11.9699417 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
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0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.406E+02 -.272E+02 0.347E+02 -.450E+02 0.278E+02 -.386E+02 0.439E+01 -.583E+00 0.391E+01 -.249E-03 0.203E-03 0.468E-03
-.563E+02 0.236E+01 0.157E+02 0.606E+02 -.375E+01 -.194E+02 -.432E+01 0.139E+01 0.370E+01 -.808E-03 0.124E-03 -.352E-03
-.711E+02 -.871E+01 -.119E+02 0.767E+02 0.889E+01 0.136E+02 -.561E+01 -.177E+00 -.167E+01 -.386E-03 0.681E-03 -.343E-03
0.452E+02 -.287E+02 -.233E+02 -.496E+02 0.302E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 0.888E-04 0.321E-03 -.376E-03
0.752E+02 -.216E+01 0.956E+01 -.807E+02 0.179E+01 -.112E+02 0.559E+01 0.376E+00 0.167E+01 0.232E-04 0.792E-04 0.248E-03
-.518E+02 -.366E+02 0.301E+02 0.565E+02 0.402E+02 -.303E+02 -.468E+01 -.362E+01 0.261E+00 -.456E-04 0.456E-03 -.245E-03
0.480E+02 0.325E+02 -.634E+01 -.527E+02 -.361E+02 0.656E+01 0.469E+01 0.362E+01 -.230E+00 -.120E-03 -.171E-03 0.916E-04
0.656E+02 0.177E+02 0.127E+02 -.697E+02 -.198E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 -.178E-03 0.153E-03 0.228E-03
0.653E+02 0.123E+02 -.860E+01 -.708E+02 -.125E+02 0.102E+02 0.557E+01 0.228E+00 -.156E+01 0.316E-04 -.113E-03 0.340E-03
-.621E+02 -.321E+02 -.494E+02 0.661E+02 0.337E+02 0.533E+02 -.403E+01 -.166E+01 -.383E+01 0.395E-03 -.194E-03 -.200E-03
-.709E+02 -.832E+01 -.314E+02 0.767E+02 0.807E+01 0.301E+02 -.575E+01 0.245E+00 0.134E+01 0.761E-04 0.265E-03 -.378E-04
0.113E+02 -.704E+01 0.422E+02 -.106E+02 0.734E+01 -.481E+02 -.761E+00 -.299E+00 0.588E+01 0.279E-03 -.444E-03 -.200E-03
0.484E+02 -.339E+02 0.471E+02 -.522E+02 0.367E+02 -.504E+02 0.384E+01 -.282E+01 0.333E+01 -.405E-03 -.392E-03 -.418E-03
-.165E+01 0.146E+02 -.592E+02 0.119E+01 -.144E+02 0.649E+02 0.466E+00 -.223E+00 -.569E+01 0.217E-03 -.448E-03 -.130E-03
-.374E+02 0.289E+02 -.383E+02 0.414E+02 -.316E+02 0.415E+02 -.397E+01 0.267E+01 -.319E+01 0.424E-03 -.400E-03 -.232E-03
-.400E+02 -.250E+02 -.991E+01 0.447E+02 0.286E+02 0.100E+02 -.473E+01 -.360E+01 -.996E-01 0.812E-03 0.398E-03 0.149E-03
0.552E+02 0.318E+02 0.184E+02 -.601E+02 -.352E+02 -.185E+02 0.486E+01 0.338E+01 0.103E+00 -.501E-03 -.814E-03 -.160E-03
0.412E+02 0.309E+02 0.387E+02 -.444E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.243E+01 -.866E-03 -.296E-03 0.294E-03
0.478E+02 0.294E+02 0.114E+02 -.536E+02 -.295E+02 -.122E+02 0.588E+01 0.361E-01 0.830E+00 -.637E-03 0.438E-03 0.533E-03
-.452E+02 -.329E+02 -.475E+02 0.481E+02 0.371E+02 0.503E+02 -.281E+01 -.426E+01 -.280E+01 0.317E-03 0.696E-03 0.567E-03
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0.643E+01 -.259E+02 -.575E+02 -.814E+01 0.276E+02 0.626E+02 0.172E+01 -.165E+01 -.517E+01 0.607E-03 -.613E-03 0.172E-03
0.731E+02 0.117E+02 -.692E-03 -.788E+02 -.125E+02 0.114E+01 0.572E+01 0.790E+00 -.114E+01 0.498E-03 -.206E-03 -.739E-03
-.336E+02 -.267E+02 0.654E+02 0.351E+02 0.292E+02 -.706E+02 -.153E+01 -.248E+01 0.516E+01 -.459E-03 -.327E-03 -.794E-03
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-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.230E+02 -.687E+02 -.233E+01 0.136E+01 0.524E+01 0.337E-03 -.481E-03 0.389E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.221E-03 0.302E-03 0.561E-04
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.514E-01 0.503E+01 0.302E+01 0.295E-03 0.849E-04 -.262E-03
0.378E+02 0.213E+02 0.615E+02 -.413E+02 -.220E+02 -.661E+02 0.352E+01 0.624E+00 0.463E+01 -.160E-03 0.960E-03 -.193E-03
-.122E+00 -.461E+02 -.371E+02 0.109E-01 0.512E+02 0.401E+02 0.117E+00 -.506E+01 -.295E+01 -.482E-03 0.229E-03 -.243E-03
-.276E+02 -.340E+02 -.467E+02 0.309E+02 0.345E+02 0.515E+02 -.334E+01 -.504E+00 -.478E+01 0.190E-03 -.545E-04 0.755E-04
0.379E+02 -.161E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 -.479E-03 0.383E-03 -.773E-03
0.440E+02 -.296E+02 -.178E+02 -.488E+02 0.327E+02 0.183E+02 0.483E+01 -.310E+01 -.424E+00 -.880E-05 -.439E-03 -.360E-03
-.144E+02 0.260E+02 0.248E+02 0.167E+02 -.275E+02 -.298E+02 -.221E+01 0.151E+01 0.507E+01 0.409E-04 0.139E-03 0.385E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.476E+00 -.255E-03 0.555E-03 0.395E-04
0.562E+02 0.230E+01 0.316E+02 -.618E+02 -.414E+01 -.359E+02 0.559E+01 0.183E+01 0.433E+01 0.127E-03 0.155E-02 -.800E-03
0.956E+01 -.183E+02 0.176E+02 -.125E+02 0.202E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 0.250E-03 -.297E-04 0.890E-03
-----------------------------------------------------------------------------------------------
0.825E+01 0.445E+01 0.602E+02 -.835E-13 -.167E-11 -.995E-13 -.829E+01 -.449E+01 -.603E+02 0.274E-01 -.401E-02 0.403E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58187 5.95621 11.86603 0.000455 -0.017500 0.014465
0.27823 6.68554 12.46444 -0.001354 0.011784 -0.003000
0.36504 7.96136 11.88886 0.000684 0.008899 -0.000638
12.75488 8.04588 10.85934 0.006717 -0.005542 0.009472
1.28817 8.90443 12.32599 0.003198 -0.007693 0.004492
2.10150 8.48523 13.37218 0.005013 -0.005603 0.003283
2.02805 7.20034 0.45872 0.000165 -0.003557 -0.004007
1.11988 6.24895 0.01133 -0.003972 -0.003544 -0.003632
2.87910 7.16608 1.67506 0.004902 0.016337 -0.005699
2.99527 9.31301 0.74566 -0.002458 0.011456 -0.008502
3.63684 9.05757 3.11174 -0.000589 -0.006265 -0.011648
4.56987 10.08247 3.25329 -0.006488 -0.004136 0.004179
4.65310 10.79530 4.45048 -0.015801 -0.014383 0.006029
3.79635 10.45850 5.49689 0.004375 0.005143 -0.009327
2.86845 9.41799 5.36335 0.008006 0.005526 -0.008090
2.78791 8.71709 4.17435 0.012171 0.016535 -0.002464
4.43253 12.25850 7.01677 -0.010479 -0.014652 -0.012181
5.82019 12.35988 7.04842 0.029154 -0.008845 -0.000771
6.43629 0.01804 7.62106 0.000555 0.007777 0.005650
5.62439 1.02485 8.14486 0.010554 0.001303 -0.001724
4.23227 0.93065 8.06906 -0.010894 0.016685 0.009244
3.62382 13.28031 7.50022 -0.003678 -0.007284 -0.001820
7.17585 2.04715 9.84115 -0.016404 0.013181 -0.010298
7.28956 3.41489 10.41426 -0.000559 -0.002057 -0.003061
6.32831 4.22785 9.80558 0.001101 -0.012478 -0.013520
5.64584 3.43286 8.76410 0.010989 -0.002055 0.006405
6.11950 5.55644 10.15933 -0.007648 0.005615 -0.004519
6.99165 6.03728 11.12633 -0.000168 0.010177 0.008918
7.97284 5.23217 11.71063 -0.004767 0.015093 0.011774
8.14735 3.88969 11.39875 0.010421 -0.002866 0.014037
8.82390 6.08502 12.56525 -0.012054 0.003134 -0.002540
7.18068 7.42897 11.61204 0.017388 -0.012742 0.015446
9.23912 8.54117 12.55647 0.001979 -0.001189 0.002989
10.24458 8.48003 0.05659 -0.008220 -0.008359 0.001556
11.23536 9.45106 0.08369 0.007466 -0.008081 0.010028
11.20226 10.50464 12.64525 0.013473 0.011999 -0.001393
10.16534 10.61061 11.71978 -0.002876 0.001397 -0.013805
9.18427 9.62701 11.66821 -0.004875 -0.007140 -0.006299
12.55247 11.94511 0.42431 0.006847 0.005714 0.008928
0.42079 12.10607 0.80189 0.005788 0.000511 -0.008835
0.73858 12.50131 2.10660 0.002728 0.000656 -0.005913
13.17751 12.76812 2.99697 0.007668 0.002623 -0.001304
11.84384 12.74593 2.56607 -0.004085 0.004058 0.002040
11.52551 12.31991 1.29306 0.000620 0.004559 -0.004879
12.52537 12.28564 5.29050 -0.011193 -0.005962 -0.005403
12.57642 13.00069 6.57044 0.000685 0.001944 0.008023
0.19345 0.48387 6.50535 0.002554 0.005733 0.011085
0.67617 0.53645 5.08073 0.009412 0.005986 0.001710
0.61379 1.17342 7.63998 -0.014294 -0.011517 0.007423
13.31535 0.93267 8.78941 -0.003231 0.000158 0.002383
12.15079 0.16958 8.76486 0.011436 0.000732 -0.006452
11.75184 12.85850 7.67519 0.013117 0.011948 -0.001207
11.45512 0.27647 10.05958 -0.026108 -0.012371 0.008866
0.04475 1.49126 10.20393 0.009484 0.021193 0.009109
11.91966 1.44345 12.21868 0.004870 -0.008966 -0.008992
10.56945 1.45956 12.61485 0.000695 -0.003767 -0.002100
10.20478 1.90524 0.41337 -0.007374 0.004876 0.003682
11.17594 2.36898 1.30200 0.004747 0.004460 0.012404
12.52200 2.33310 0.92944 0.000306 0.001664 -0.006281
12.89460 1.86234 13.14383 0.004031 -0.005376 -0.003299
9.77817 3.36223 3.06199 -0.021485 0.017690 0.008820
8.82928 4.00829 2.26178 0.003242 -0.000855 0.000284
7.76312 4.69120 2.85519 0.005364 -0.002829 -0.022122
7.63258 4.73440 4.24171 -0.002045 -0.000038 0.000226
8.57711 4.07198 5.03890 0.008375 -0.004678 -0.001756
9.63722 3.38586 4.45806 0.004385 -0.000267 0.008110
5.39428 5.36040 5.40685 0.006937 0.032547 0.017784
5.11729 6.50354 6.35416 -0.008320 -0.000115 0.006492
6.22671 7.35756 6.34488 -0.005682 0.007197 0.017924
7.17081 6.86740 5.31687 -0.012911 -0.012981 -0.001676
6.37218 8.43848 7.21273 -0.022561 -0.002792 0.007960
5.30163 8.64831 8.07191 -0.000864 -0.002542 -0.007277
4.14708 7.86396 8.03084 -0.005150 -0.007585 -0.012324
4.02332 6.75895 7.18338 0.008295 0.009235 0.000081
3.14317 8.49043 8.93999 0.001119 0.004127 -0.004040
5.10179 9.74886 9.04745 -0.008610 0.000622 -0.013164
3.03459 10.78326 10.01338 -0.002245 -0.008307 -0.011520
1.67010 10.93795 9.74184 0.010451 0.006400 -0.001528
1.00046 12.10758 10.09397 -0.005427 0.001211 -0.007112
1.70193 13.18901 10.63575 -0.004879 -0.007841 -0.010498
3.03194 12.99090 11.02449 -0.016061 -0.003421 -0.010726
3.69011 11.79318 10.73975 -0.008790 0.013558 -0.001024
1.48443 3.64594 10.05489 -0.003997 -0.007450 0.004422
0.08491 3.06788 10.20747 0.013115 -0.011837 -0.002892
12.55790 3.56063 9.21951 -0.013020 0.007516 -0.005946
12.95429 4.27702 8.14104 0.009088 -0.002563 0.009346
0.89381 4.53187 7.86280 -0.009301 -0.006192 0.013133
1.85015 4.18710 8.75535 -0.002217 0.002522 -0.011561
11.06407 5.84427 7.93047 -0.000432 0.001120 0.003209
10.85470 6.97096 7.01481 0.004357 0.002443 0.000381
11.49928 6.68625 5.80234 0.011960 -0.003630 -0.014522
12.28922 5.44156 5.99028 -0.007275 0.014560 0.002064
11.37164 7.51217 4.68721 0.000482 -0.000099 0.001658
10.61143 8.65837 4.90103 -0.008828 0.004249 -0.002835
10.08888 8.99011 6.15285 -0.001673 0.001903 0.011486
10.16931 8.15326 7.25423 -0.001840 -0.002312 0.002150
9.31028 10.23833 6.02864 0.000794 -0.002230 -0.004528
10.07552 9.64277 3.92232 0.003237 -0.006485 -0.000863
8.58738 11.67323 4.14680 -0.004684 0.000833 0.000050
7.79261 11.56347 3.00102 -0.005274 0.006288 -0.002114
6.99675 12.63428 2.59052 -0.001008 0.013128 0.003857
7.02998 0.35072 3.33821 0.020153 -0.026218 0.008983
7.86946 0.47425 4.45147 0.001770 -0.009976 -0.005528
8.63112 12.88454 4.85042 -0.010014 0.003194 -0.006910
5.57843 1.71321 1.94530 0.004666 -0.002915 0.010464
4.39121 2.44374 2.05062 0.002467 -0.002280 0.005028
3.75014 2.85668 0.88524 -0.007604 0.003625 0.001185
4.27356 2.53800 13.09941 0.003331 -0.004236 -0.003489
5.45716 1.80491 13.01843 -0.002306 -0.004850 -0.006959
6.12824 1.39986 0.70067 0.016211 -0.015005 -0.009920
12.04124 6.85093 10.95264 0.000835 -0.003588 0.010644
3.37774 8.48429 1.83625 -0.000072 0.002455 -0.004203
6.18337 2.13517 8.83066 -0.005344 -0.014774 -0.011978
8.38139 7.42072 12.36604 0.010014 0.016264 0.011006
13.35712 12.98234 4.39511 -0.000627 -0.000559 0.009418
12.27957 1.01934 10.90456 0.019200 0.000928 -0.013618
6.70692 5.61233 4.90018 -0.008622 0.005799 0.006831
3.74210 9.65924 9.47826 -0.001209 -0.011703 -0.011002
12.03529 5.01084 7.33763 -0.004956 0.005968 0.008490
9.28374 10.55368 4.66588 0.004759 -0.010851 0.004937
3.75303 11.08408 6.71723 0.002840 0.014308 0.021916
12.15726 4.83395 12.11076 -0.006840 0.000931 -0.006855
12.51154 8.95328 10.07642 -0.004999 0.004347 -0.008131
3.08063 6.23420 2.43826 -0.003461 -0.015497 0.014684
3.29972 10.48762 0.60878 0.000156 -0.014355 0.007646
12.22974 11.45031 12.63874 0.009751 0.007275 -0.003900
7.75864 1.03250 10.18182 0.005729 -0.013456 0.009703
4.78889 3.80865 7.97568 0.001816 -0.000892 -0.004594
9.74518 5.72409 13.27988 0.002618 0.002585 0.007177
6.46812 8.39864 11.40124 -0.017010 0.017790 -0.013153
10.92554 2.74576 2.61452 -0.002782 0.001693 -0.007046
11.91761 11.25113 5.04945 0.007075 0.003434 -0.000126
1.50489 1.27292 4.57794 0.006036 0.002132 0.004500
10.31055 13.28621 10.30906 0.008507 0.008512 -0.012709
2.24872 3.71539 11.02406 0.007630 0.002334 -0.011186
1.23304 1.00822 10.83972 -0.006194 -0.003345 -0.000369
4.69399 4.41345 5.11720 -0.016851 -0.025445 -0.010777
8.16373 7.42714 4.87360 0.008746 0.013383 -0.005349
2.00451 8.08983 9.15203 -0.005507 -0.003486 -0.003084
5.91427 10.58744 9.39051 -0.000508 0.003653 0.001609
6.19980 1.42156 3.14767 -0.005424 0.005710 -0.007707
10.50920 5.63555 9.00823 0.000277 -0.001087 -0.009621
13.03909 4.87773 5.21316 0.004024 0.000487 -0.011804
8.75485 10.85576 6.93402 -0.004180 0.002122 0.008144
10.21748 9.66123 2.71461 -0.005264 0.006090 0.007574
1.32957 9.91360 11.92119 -0.001899 -0.015153 0.003443
1.02445 5.26185 0.46416 0.001293 -0.002643 0.003988
5.20543 10.35199 2.41245 -0.000884 0.000932 0.007834
5.36128 11.61654 4.54568 -0.007829 -0.006658 0.008774
2.19098 9.20205 6.18971 -0.007301 -0.003201 0.001772
2.04740 7.92619 4.05787 -0.000377 -0.000240 -0.006311
6.46345 11.55381 6.70292 -0.000962 -0.006084 -0.000421
7.52008 0.07511 7.71065 -0.010110 -0.000619 0.001563
3.60922 1.71323 8.49536 -0.002063 0.001039 0.001360
2.54633 13.13800 7.49270 -0.002678 -0.002405 -0.000844
5.35727 6.17520 9.68853 0.002133 0.000594 -0.004719
8.92703 3.28246 11.85854 -0.000089 -0.001351 0.005575
10.26644 7.66854 0.77607 0.003526 0.017137 0.000106
12.01120 9.40535 0.84620 0.008933 0.009977 -0.003142
10.12024 11.46072 11.04238 0.008808 0.002870 -0.010140
8.38010 9.71549 10.93854 0.008263 -0.000567 -0.000485
1.21678 11.84423 0.10496 0.010140 0.003897 0.006345
1.78063 12.53216 2.42589 0.003278 -0.000399 0.009394
11.04611 13.03937 3.24813 0.005328 -0.002568 -0.001561
10.48593 12.25124 0.97494 0.013815 0.003819 -0.000984
1.47784 1.83593 7.60891 -0.004570 -0.010129 0.004058
10.88874 12.19142 7.70682 -0.005152 -0.005185 -0.006020
9.80235 1.08899 11.93729 0.000496 -0.003575 0.000161
9.15688 1.86765 0.70899 -0.007258 0.000563 -0.003864
13.28212 2.64976 1.64603 -0.015086 -0.002475 -0.003236
0.48226 1.85612 12.88856 -0.010685 -0.002082 0.007487
8.95995 4.04532 1.18334 -0.013128 0.005376 0.006719
7.04705 5.22506 2.22902 -0.010115 0.008089 0.000292
8.48781 4.11821 6.12674 0.000664 -0.000369 -0.000373
10.38546 2.88022 5.07062 -0.000985 0.004452 -0.000144
7.24624 9.08933 7.22221 -0.002163 0.000377 -0.000771
3.12788 6.14155 7.16560 0.000627 0.002461 -0.003280
1.09452 10.13669 9.28536 0.001707 0.003278 -0.001821
13.40145 12.09665 9.93364 0.002807 -0.000994 -0.006795
3.59448 0.32130 11.54204 -0.002344 -0.006884 -0.004476
4.72918 11.67460 11.03452 0.003769 -0.001305 -0.003005
13.22196 3.33330 11.21696 0.009150 -0.004811 -0.008125
11.50045 3.39580 9.42556 0.022370 -0.000665 0.000267
1.16760 5.00748 6.92116 -0.002275 0.004743 -0.017464
2.90342 4.39791 8.57535 0.002700 0.004106 -0.011820
11.80591 7.26231 3.71852 -0.005370 0.001333 -0.000767
9.71836 8.39718 8.21613 -0.006046 0.005403 0.010650
7.77153 10.62666 2.44512 -0.001208 -0.008824 -0.000377
6.34193 12.51959 1.72771 0.008834 -0.006438 0.003102
7.85400 1.41012 5.00646 0.005568 -0.004245 0.002471
9.26092 12.98061 5.73222 0.004977 -0.003021 0.012482
4.00150 2.69266 3.03848 0.007339 -0.000714 0.013094
2.83110 3.43961 0.96176 -0.000503 0.009582 0.014156
5.87549 1.52784 12.05036 -0.001744 0.000081 0.006544
7.06425 0.84893 0.62236 0.007083 -0.007775 -0.002116
11.25773 6.60006 10.34162 -0.009324 -0.009684 -0.003261
3.75470 2.86458 12.19963 -0.001104 -0.004570 0.015337
-----------------------------------------------------------------------------------
total drift: -0.017312 -0.049132 0.029847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4899260546 eV
energy without entropy= -1428.5397377438 energy(sigma->0) = -1428.50652995
d Force = 0.1946033E-03[-0.839E-05, 0.398E-03] d Energy = 0.1951550E-03-0.552E-06
d Force =-0.3714908E+00[-0.372E+00,-0.371E+00] d Ewald =-0.3714905E+00-0.270E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2841230E-03 (-0.4122557E-02)
number of electron 692.0000033 magnetization
augmentation part 29.5082583 magnetization
free energy = -0.142849021813E+04 energy without entropy= -0.142853999749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6886089E-04 (-0.9311529E-04)
number of electron 692.0000033 magnetization
augmentation part 29.5080382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
0.9666
free energy = -0.142849028699E+04 energy without entropy= -0.142854003023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5407150E-05 (-0.2958569E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5080382 magnetization
free energy = -0.142849028158E+04 energy without entropy= -0.142854007703E+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 -57.1283 2 -55.2133 3 -55.2325 4 -57.1493 5 -55.0761
6 -55.2786 7 -55.2939 8 -55.1798 9 -57.2140 10 -57.2372
11 -55.3214 12 -54.4057 13 -54.2895 14 -55.8367 15 -54.3414
16 -54.4610 17 -55.6536 18 -54.2356 19 -54.3367 20 -55.3772
21 -54.3873 22 -54.2270 23 -57.4041 24 -55.5144 25 -55.5115
26 -57.4484 27 -55.4149 28 -55.5208 29 -55.4863 30 -55.3353
31 -57.3850 32 -57.4313 33 -55.3037 34 -54.1055 35 -54.0621
36 -55.4204 37 -53.8661 38 -54.1295 39 -55.5673 40 -54.1333
41 -54.3020 42 -55.2513 43 -54.2628 44 -54.1225 45 -57.2955
46 -55.3220 47 -55.4029 48 -57.2880 49 -55.2709 50 -55.4744
51 -55.2439 52 -55.1893 53 -56.9322 54 -57.4848 55 -55.3656
56 -54.1980 57 -54.2844 58 -55.6945 59 -54.1736 60 -54.2675
61 -55.9715 62 -54.3757 63 -54.5519 64 -55.3997 65 -54.6579
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71 -55.2206 72 -55.3267 73 -55.3727 74 -55.3028 75 -57.3114
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101 -54.4214 102 -55.8528 103 -54.3039 104 -54.5119 105 -55.4531
106 -53.7800 107 -53.8390 108 -53.6442 109 -53.9705 110 -54.0349
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116 -70.5526 117 -70.5835 118 -70.6787 119 -71.1750 120 -70.7808
121 -77.2336 122 -75.8221 123 -75.7959 124 -75.9177 125 -75.9759
126 -76.8564 127 -76.0808 128 -76.1734 129 -76.1310 130 -76.1396
131 -77.2892 132 -76.0760 133 -75.9230 134 -75.5142 135 -75.7398
136 -77.1714 137 -75.8361 138 -76.0054 139 -75.9951 140 -75.8679
141 -77.1167 142 -76.6773 143 -76.4270 144 -76.0480 145 -75.9695
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151 -37.7400 152 -37.4651 153 -37.4888 154 -37.7312 155 -37.6314
156 -38.3942 157 -38.2032 158 -37.2674 159 -37.4040 160 -36.9462
161 -37.2664 162 -37.3253 163 -37.4128 164 -37.5684 165 -37.4297
166 -38.2696 167 -38.1017 168 -37.2365 169 -37.7079 170 -37.3997
171 -37.4223 172 -37.6053 173 -37.7086 174 -38.0178 175 -37.8493
176 -38.1510 177 -38.2476 178 -37.2525 179 -37.6566 180 -37.3568
181 -37.1883 182 -37.8549 183 -38.0899 184 -38.1709 185 -37.7322
186 -38.3085 187 -38.3452 188 -37.6881 189 -37.7294 190 -37.5829
191 -37.7998 192 -36.8717 193 -37.0276 194 -37.3281 195 -37.5663
196 -39.8336 197 -36.8051
E-fermi : -0.3805 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
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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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0.007 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
9.127 -4.358 -0.449 -0.029 -0.313 -0.105 -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 -3806.35580 73.97761 -3005.69182 -190.47176 2259.47560 1108.42600
Hartree 5999.33504 9644.06453 6498.93216 -307.11023 1151.21626 200.19192
E(xc) -2772.53767 -2774.43110 -2772.23287 0.93439 5.80275 4.87344
Local -10827.80765-18444.60074-12186.59703 523.54504 -3339.23628 -1229.41867
n-local -1260.07924 -1258.74215 -1257.85879 -8.26622 -0.15632 -5.24971
augment 137.07675 139.33032 140.83637 -0.36940 2.29413 0.27205
Kinetic 11609.81208 11703.90465 11663.84560 -14.79834 -80.16592 -74.42574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2574203 -16.1978031 -18.4672990 3.4634798 -0.7697696 4.6692870
in kB -13.2777091 -10.6168364 -12.1043756 2.2701349 -0.5045448 3.0604802
external PRESSURE = -11.9996404 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000
-0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.818E+01 0.441E+01 0.602E+02 0.924E-12 0.366E-12 0.249E-13 -.823E+01 -.446E+01 -.602E+02 0.321E-01 -.111E-02 0.479E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58176 5.95593 11.86621 -0.003774 -0.015528 0.009646
0.27809 6.68537 12.46446 0.003974 0.009320 0.003799
0.36497 7.96121 11.88901 -0.002412 0.007298 -0.004105
12.75489 8.04569 10.85956 0.000899 -0.008667 0.006339
1.28815 8.90423 12.32592 0.009065 -0.005644 0.009779
2.10173 8.48522 13.37206 0.002017 -0.004709 0.001470
2.02816 7.20037 0.45855 0.002721 -0.005307 0.001181
1.11990 6.24886 0.01131 -0.005454 -0.001187 -0.005359
2.87920 7.16637 1.67507 0.000654 0.002854 -0.006366
2.99544 9.31312 0.74565 -0.004527 0.008069 -0.009389
3.63683 9.05755 3.11167 0.001657 -0.002825 -0.009132
4.56977 10.08247 3.25350 -0.003871 -0.003261 0.000401
4.65296 10.79531 4.45070 -0.007491 -0.010299 -0.002268
3.79632 10.45855 5.49674 -0.002046 0.003862 0.004067
2.86847 9.41804 5.36317 0.001510 0.003264 -0.000344
2.78793 8.71716 4.17426 0.003950 0.007296 -0.004764
4.43237 12.25828 7.01663 0.004979 -0.002246 -0.005729
5.82042 12.35989 7.04850 0.008973 -0.007280 -0.000999
6.43632 0.01815 7.62110 0.005027 0.002684 0.003507
5.62456 1.02490 8.14475 -0.005790 -0.000498 -0.003073
4.23222 0.93069 8.06904 -0.003769 0.006416 0.004068
3.62369 13.28018 7.50017 -0.000179 -0.003879 -0.000491
7.17581 2.04711 9.84101 -0.007077 0.002018 -0.002896
7.28955 3.41494 10.41422 0.004082 -0.006493 -0.000304
6.32832 4.22775 9.80537 0.000889 -0.001466 -0.010080
5.64590 3.43289 8.76389 0.003160 -0.004479 -0.003105
6.11943 5.55651 10.15927 0.001008 -0.003139 -0.000788
6.99163 6.03727 11.12656 -0.004850 0.014318 0.005638
7.97274 5.23231 11.71102 -0.002602 0.002591 0.008802
8.14739 3.88962 11.39901 0.000678 0.006830 0.008856
8.82383 6.08509 12.56558 -0.001738 0.003663 0.005205
7.18074 7.42905 11.61228 0.004017 0.000137 0.009166
9.23910 8.54128 12.55660 0.005098 0.002660 0.002347
10.24457 8.48025 0.05663 -0.004430 -0.005057 0.001057
11.23559 9.45109 0.08370 0.005373 0.000468 0.001824
11.20254 10.50480 12.64510 0.010225 0.008243 -0.000628
10.16550 10.61056 11.71949 0.003696 0.001729 -0.007938
9.18440 9.62697 11.66814 -0.003563 -0.006050 -0.006033
12.55269 11.94537 0.42424 0.007577 0.006308 0.008797
0.42098 12.10626 0.80194 0.006627 -0.000028 -0.008680
0.73881 12.50135 2.10667 0.002985 0.001808 -0.002434
13.17766 12.76815 2.99700 0.006130 0.003237 0.000832
11.84393 12.74596 2.56610 0.000461 0.002951 -0.002435
11.52567 12.32012 1.29296 0.004013 0.004375 -0.001875
12.52550 12.28580 5.29057 -0.007760 0.000785 -0.002422
12.57642 13.00080 6.57056 0.005081 0.002512 0.000148
0.19351 0.48397 6.50546 -0.001831 0.000414 0.008723
0.67623 0.53647 5.08092 0.005458 0.002093 0.003181
0.61374 1.17326 7.64004 -0.008033 -0.005234 0.011226
13.31534 0.93249 8.78946 -0.003776 0.001448 0.000183
12.15084 0.16942 8.76473 0.009833 0.004324 0.002641
11.75188 12.85854 7.67510 0.004802 0.005074 -0.000131
11.45498 0.27630 10.05948 -0.013407 -0.006151 0.005627
0.04470 1.49130 10.20396 0.010329 0.013812 0.004464
11.91967 1.44324 12.21872 0.003759 -0.008115 -0.011956
10.56930 1.45943 12.61478 0.007595 -0.001318 0.002136
10.20463 1.90534 0.41330 -0.001552 0.003865 0.001852
11.17593 2.36914 1.30199 -0.001375 0.002725 0.008464
12.52198 2.33319 0.92946 -0.005125 -0.000696 -0.009280
12.89450 1.86224 13.14389 0.000835 -0.004961 -0.000852
9.77796 3.36248 3.06197 -0.013261 0.012361 0.007931
8.82921 4.00837 2.26174 -0.000939 0.002223 -0.001136
7.76310 4.69131 2.85509 0.002215 -0.001529 -0.014830
7.63255 4.73447 4.24177 -0.003823 0.000426 -0.001954
8.57713 4.07205 5.03900 0.004731 -0.002369 -0.002860
9.63716 3.38603 4.45803 0.003012 0.000716 0.009110
5.39426 5.36071 5.40718 -0.007673 0.002644 0.005038
5.11713 6.50343 6.35430 -0.001655 0.006785 0.007538
6.22651 7.35761 6.34519 -0.005592 -0.002972 0.008664
7.17043 6.86729 5.31709 -0.000802 -0.002018 -0.003585
6.37188 8.43846 7.21276 -0.008639 0.005932 0.007289
5.30154 8.64835 8.07171 -0.009928 -0.004154 -0.003633
4.14697 7.86395 8.03053 -0.002592 -0.000470 -0.007848
4.02329 6.75903 7.18333 -0.001656 0.001173 -0.000913
3.14325 8.49054 8.93971 -0.005790 -0.002818 -0.004832
5.10155 9.74879 9.04717 -0.006711 0.004118 -0.009913
3.03446 10.78330 10.01304 0.003892 -0.009720 -0.010153
1.67014 10.93787 9.74150 0.004240 0.011632 0.000073
1.00051 12.10761 10.09368 -0.003866 -0.004830 -0.009034
1.70187 13.18896 10.63555 -0.010099 -0.004929 -0.011996
3.03175 12.99101 11.02429 -0.009984 -0.007295 -0.010293
3.68994 11.79332 10.73948 -0.005671 0.011646 -0.000319
1.48455 3.64592 10.05472 0.000842 -0.004829 0.002368
0.08500 3.06766 10.20744 0.016301 -0.006513 -0.006557
12.55788 3.56068 9.21958 -0.003684 0.006891 -0.007356
12.95435 4.27707 8.14113 0.003878 -0.000913 0.010047
0.89380 4.53195 7.86286 -0.011514 0.000471 -0.002498
1.85020 4.18744 8.75508 -0.000629 -0.005151 -0.000521
11.06412 5.84434 7.93056 -0.002478 0.002374 0.005574
10.85477 6.97103 7.01497 0.004698 0.006535 -0.005918
11.49943 6.68640 5.80236 0.007072 -0.000217 -0.008208
12.28923 5.44193 5.99033 -0.002031 0.007711 -0.002882
11.37161 7.51225 4.68726 -0.000406 0.003241 -0.004519
10.61128 8.65850 4.90089 -0.003689 -0.005268 0.005053
10.08882 8.99015 6.15288 0.000428 0.001372 0.005521
10.16932 8.15338 7.25419 -0.003657 -0.006829 0.013715
9.31026 10.23823 6.02871 0.000632 -0.002014 -0.003687
10.07552 9.64267 3.92224 -0.000263 -0.002065 0.000189
8.58729 11.67312 4.14689 -0.002992 -0.003030 -0.000540
7.79261 11.56338 3.00103 -0.006546 0.007504 -0.002243
6.99680 12.63438 2.59055 0.004953 -0.001188 0.003547
7.03029 0.35038 3.33833 0.008878 -0.010955 0.004272
7.86954 0.47409 4.45143 0.006134 -0.007503 0.001560
8.63105 12.88445 4.85046 -0.003010 0.000553 0.000175
5.57851 1.71298 1.94548 0.009077 -0.005140 0.001681
4.39134 2.44360 2.05091 0.003050 -0.002812 0.001252
3.75029 2.85662 0.88543 -0.004102 0.001468 0.001128
4.27360 2.53789 13.09946 0.002181 -0.003867 0.002419
5.45718 1.80476 13.01834 -0.002965 -0.004787 0.001428
6.12838 1.39956 0.70055 0.006318 -0.008394 -0.001890
12.04104 6.85054 10.95294 -0.000084 0.009524 0.001944
3.37780 8.48436 1.83621 0.001600 0.001416 -0.002155
6.18345 2.13504 8.83036 -0.000605 -0.005034 -0.004638
8.38138 7.42097 12.36645 0.003242 0.009564 0.007014
13.35724 12.98241 4.39524 0.000022 0.000101 0.005161
12.27990 1.01917 10.90452 0.002772 -0.002800 -0.009154
6.70670 5.61229 4.90044 -0.003199 0.007179 0.005239
3.74190 9.65913 9.47789 0.002023 -0.003513 -0.007421
12.03537 5.01122 7.33780 0.001962 0.000137 0.005586
9.28374 10.55346 4.66598 0.000044 -0.002777 0.002386
3.75297 11.08409 6.71730 0.001058 0.007104 0.015643
12.15677 4.83377 12.11043 -0.003983 -0.004109 -0.002069
12.51167 8.95311 10.07657 -0.005150 0.000793 -0.006088
3.08035 6.23419 2.43825 -0.002679 -0.007736 0.011532
3.29993 10.48769 0.60918 0.000212 -0.010511 0.005013
12.22999 11.45069 12.63862 0.006035 0.003239 -0.003932
7.75869 1.03234 10.18216 -0.004097 0.000691 0.003351
4.78875 3.80851 7.97533 0.010801 -0.003328 0.003611
9.74541 5.72423 13.28017 -0.007166 0.005354 0.000152
6.46788 8.39878 11.40089 -0.003062 0.002460 -0.007791
10.92543 2.74597 2.61439 -0.003953 0.003451 -0.003678
11.91792 11.25141 5.04947 0.000051 -0.006893 -0.001903
1.50493 1.27281 4.57822 0.012595 0.007926 0.000976
10.31038 13.28632 10.30866 0.005126 0.007269 -0.009285
2.24914 3.71558 11.02366 0.004348 0.000733 -0.012304
1.23288 1.00805 10.83956 -0.002019 -0.000485 0.002418
4.69396 4.41342 5.11708 -0.006752 -0.007280 -0.003331
8.16334 7.42726 4.87364 0.001618 0.008983 -0.001805
2.00468 8.08969 9.15185 -0.007531 -0.003455 -0.002929
5.91387 10.58742 9.39053 0.000084 0.002739 0.000239
6.19995 1.42142 3.14780 -0.003173 0.003240 -0.006780
10.50908 5.63534 9.00821 0.000253 -0.000073 -0.009739
13.03885 4.87803 5.21285 0.000201 0.002851 -0.004842
8.75492 10.85553 6.93426 -0.004870 0.003383 0.006791
10.21738 9.66139 2.71454 -0.004202 0.005245 0.006484
1.32990 9.91348 11.92157 -0.004332 -0.013553 -0.000096
1.02414 5.26172 0.46398 0.003343 -0.002216 0.005602
5.20546 10.35214 2.41281 -0.000945 0.000543 0.007385
5.36129 11.61654 4.54594 -0.009853 -0.008779 0.008305
2.19080 9.20187 6.18959 -0.002708 -0.000940 -0.002778
2.04722 7.92609 4.05768 0.005297 0.005971 -0.004711
6.46328 11.55381 6.70298 0.005060 -0.010252 -0.001867
7.52006 0.07548 7.71098 -0.009358 -0.001981 0.000561
3.60938 1.71314 8.49538 -0.005970 0.005496 0.003546
2.54616 13.13766 7.49255 -0.000907 -0.000875 0.000100
5.35732 6.17502 9.68826 -0.000484 0.004461 -0.005385
8.92706 3.28265 11.85883 0.002493 -0.004852 0.006736
10.26631 7.66890 0.77599 0.004010 0.012669 0.004726
12.01151 9.40580 0.84605 0.009612 0.007526 -0.000604
10.12069 11.46078 11.04222 0.006776 0.002261 -0.011678
8.38025 9.71520 10.93856 0.006294 0.000448 -0.002706
1.21703 11.84433 0.10518 0.010698 0.003712 0.004863
1.78087 12.53218 2.42631 0.000145 -0.000839 0.006862
11.04627 13.03933 3.24808 0.002569 -0.001639 0.000870
10.48623 12.25129 0.97473 0.010896 0.004235 -0.001354
1.47791 1.83576 7.60904 -0.006575 -0.011305 0.004364
10.88865 12.19133 7.70668 -0.000639 -0.001593 -0.006220
9.80228 1.08888 11.93730 -0.002072 -0.004812 -0.002098
9.15671 1.86758 0.70870 -0.008003 0.001536 -0.002209
13.28192 2.64973 1.64607 -0.011204 -0.000898 -0.000799
0.48207 1.85610 12.88889 -0.005865 -0.002916 0.005071
8.95965 4.04544 1.18330 -0.011655 0.004655 0.006044
7.04697 5.22513 2.22890 -0.009605 0.007716 0.001038
8.48779 4.11820 6.12688 0.000991 -0.000447 -0.001525
10.38529 2.88046 5.07067 0.001105 0.003224 -0.000427
7.24608 9.08945 7.22233 -0.006464 -0.003431 -0.001477
3.12785 6.14149 7.16539 0.001826 0.004565 -0.002389
1.09439 10.13663 9.28522 0.002296 0.002847 -0.002458
13.40156 12.09628 9.93330 0.000868 0.001068 -0.006491
3.59454 0.32119 11.54199 -0.004051 -0.006281 -0.004929
4.72905 11.67492 11.03456 0.000751 -0.002045 -0.004808
13.22221 3.33321 11.21681 0.008103 -0.003947 -0.004506
11.50075 3.39561 9.42581 0.015066 -0.000437 0.000513
1.16753 5.00747 6.92086 -0.004715 0.001776 -0.010631
2.90346 4.39797 8.57484 0.003390 0.004579 -0.011210
11.80560 7.26257 3.71830 -0.005461 0.000685 0.002956
9.71835 8.39700 8.21643 -0.003403 0.005567 0.002904
7.77126 10.62659 2.44497 -0.000113 -0.007225 0.001509
6.34220 12.51926 1.72772 0.006606 -0.003584 0.001924
7.85428 1.40991 5.00660 0.004220 -0.004871 0.000398
9.26089 12.98073 5.73250 0.001089 -0.004740 0.006449
4.00183 2.69260 3.03888 0.007399 -0.000864 0.011239
2.83145 3.43973 0.96218 -0.002223 0.010327 0.013268
5.87536 1.52789 12.05036 0.000630 -0.001745 0.001393
7.06434 0.84879 0.62221 0.009866 -0.009855 -0.002432
11.25750 6.59967 10.34159 -0.003363 -0.008648 0.002075
3.75462 2.86439 12.19979 -0.001540 -0.003814 0.014362
-----------------------------------------------------------------------------------
total drift: -0.022168 -0.049870 0.025467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4902815818 eV
energy without entropy= -1428.5400770305 energy(sigma->0) = -1428.50688006
d Force = 0.3551535E-03[ 0.241E-03, 0.470E-03] d Energy = 0.3555271E-03-0.374E-06
d Force = 0.2936335E-01[ 0.290E-01, 0.297E-01] d Ewald = 0.2936400E-01-0.652E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000356 1 .order -0.000355 -0.000470 -0.000241
(g-gl).g = 0.203E-02 g.g = 0.189E-02 gl.gl = 0.362E-02
g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho =-0.398E-04
gamma = 0.55996
trial = 0.25115
opt step = 0.51534 (harmonic = 0.51534) maximal distance =0.00092235
next E = -1428.490408 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
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 1.454 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 0.698 1.491 0.033 2.223
6 0.699 1.507 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.698 1.444 0.091 2.232
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.689 1.456 0.057 2.201
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.229
17 0.688 1.460 0.055 2.203
18 0.696 1.505 0.032 2.233
19 0.696 1.495 0.033 2.223
20 0.683 1.490 0.047 2.220
21 0.697 1.503 0.033 2.233
22 0.699 1.514 0.033 2.246
23 0.698 1.445 0.091 2.234
24 0.700 1.507 0.038 2.244
25 0.700 1.512 0.038 2.250
26 0.698 1.452 0.092 2.241
27 0.696 1.493 0.033 2.222
28 0.700 1.509 0.038 2.247
29 0.701 1.512 0.038 2.251
30 0.697 1.492 0.033 2.222
31 0.698 1.449 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.683 1.481 0.046 2.210
34 0.697 1.503 0.033 2.233
35 0.697 1.509 0.033 2.240
36 0.689 1.454 0.054 2.197
37 0.698 1.507 0.032 2.238
38 0.695 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.225
41 0.695 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 2.242
45 0.700 1.455 0.092 2.248
46 0.701 1.520 0.039 2.260
47 0.698 1.497 0.037 2.231
48 0.695 1.434 0.090 2.220
49 0.694 1.490 0.033 2.217
50 0.698 1.493 0.037 2.228
51 0.703 1.518 0.039 2.260
52 0.697 1.496 0.033 2.226
53 0.696 1.458 0.093 2.247
54 0.657 1.364 0.059 2.079
55 0.680 1.471 0.045 2.196
56 0.695 1.496 0.032 2.223
57 0.693 1.506 0.032 2.231
58 0.686 1.451 0.054 2.191
59 0.695 1.500 0.032 2.227
60 0.694 1.493 0.032 2.219
61 0.686 1.446 0.055 2.188
62 0.693 1.504 0.031 2.229
63 0.697 1.487 0.033 2.216
64 0.679 1.482 0.046 2.207
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.431 0.090 2.217
68 0.697 1.491 0.036 2.225
69 0.700 1.508 0.038 2.245
70 0.700 1.452 0.092 2.244
71 0.696 1.493 0.033 2.222
72 0.701 1.510 0.038 2.249
73 0.698 1.504 0.037 2.239
74 0.695 1.482 0.032 2.209
75 0.695 1.436 0.089 2.220
76 0.697 1.442 0.091 2.230
77 0.680 1.476 0.045 2.201
78 0.696 1.501 0.033 2.230
79 0.694 1.509 0.033 2.236
80 0.685 1.443 0.053 2.181
81 0.694 1.500 0.032 2.226
82 0.694 1.489 0.032 2.216
83 0.703 1.435 0.076 2.214
84 0.674 1.493 0.031 2.198
85 0.696 1.476 0.031 2.203
86 0.683 1.482 0.047 2.211
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.238
89 0.699 1.443 0.090 2.233
90 0.700 1.517 0.038 2.256
91 0.697 1.504 0.037 2.238
92 0.698 1.435 0.090 2.222
93 0.695 1.486 0.033 2.213
94 0.701 1.500 0.037 2.238
95 0.703 1.512 0.038 2.253
96 0.697 1.495 0.033 2.226
97 0.698 1.449 0.091 2.238
98 0.699 1.441 0.091 2.231
99 0.681 1.490 0.046 2.218
100 0.695 1.492 0.033 2.219
101 0.691 1.504 0.032 2.227
102 0.687 1.454 0.057 2.197
103 0.697 1.509 0.032 2.239
104 0.696 1.500 0.033 2.229
105 0.688 1.452 0.055 2.194
106 0.697 1.501 0.032 2.229
107 0.696 1.486 0.033 2.216
108 0.696 1.498 0.033 2.227
109 0.695 1.492 0.033 2.221
110 0.693 1.509 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.230 0.032 3.228
113 0.967 2.236 0.032 3.235
114 0.965 2.226 0.031 3.223
115 0.966 2.232 0.032 3.230
116 0.961 2.217 0.030 3.208
117 0.964 2.232 0.031 3.228
118 0.963 2.217 0.030 3.211
119 0.966 2.226 0.031 3.223
120 0.965 2.242 0.033 3.240
121 1.244 2.932 0.022 4.199
122 1.277 2.880 0.023 4.181
123 1.276 2.877 0.023 4.176
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 4.182
127 1.282 2.869 0.025 4.175
128 1.278 2.882 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 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.870 0.024 4.174
134 1.277 2.885 0.023 4.185
135 1.278 2.867 0.022 4.167
136 1.250 2.901 0.019 4.170
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.186
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 4.194
142 1.273 2.889 0.023 4.185
143 1.281 2.870 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 0.163 0.002 0.000 0.166
150 0.164 0.002 0.000 0.166
151 0.164 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 0.164 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 126.35 257.75 6.08 390.17
total amount of memory used by VASP MPI-rank0 226640. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. 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): 2248.805
User time (sec): 1715.825
System time (sec): 532.980
Elapsed time (sec): 2254.841
Maximum memory used (kb): 600440.
Average memory used (kb): N/A
Minor page faults: 619791
Major page faults: 0
Voluntary context switches: 37218